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  1. Log file opened on Mon May 9 15:44:47 2016
  2. Host: jvz-P55-USB3L pid: 21336 rank ID: 0 number of ranks: 1
  3. :-) GROMACS - gmx mdrun, VERSION 5.1 (-:
  4.  
  5. GROMACS is written by:
  6. Emile Apol Rossen Apostolov Herman J.C. Berendsen Par Bjelkmar
  7. Aldert van Buuren Rudi van Drunen Anton Feenstra Sebastian Fritsch
  8. Gerrit Groenhof Christoph Junghans Anca Hamuraru Vincent Hindriksen
  9. Dimitrios Karkoulis Peter Kasson Jiri Kraus Carsten Kutzner
  10. Per Larsson Justin A. Lemkul Magnus Lundborg Pieter Meulenhoff
  11. Erik Marklund Teemu Murtola Szilard Pall Sander Pronk
  12. Roland Schulz Alexey Shvetsov Michael Shirts Alfons Sijbers
  13. Peter Tieleman Teemu Virolainen Christian Wennberg Maarten Wolf
  14. and the project leaders:
  15. Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel
  16.  
  17. Copyright (c) 1991-2000, University of Groningen, The Netherlands.
  18. Copyright (c) 2001-2015, The GROMACS development team at
  19. Uppsala University, Stockholm University and
  20. the Royal Institute of Technology, Sweden.
  21. check out http://www.gromacs.org for more information.
  22.  
  23. GROMACS is free software; you can redistribute it and/or modify it
  24. under the terms of the GNU Lesser General Public License
  25. as published by the Free Software Foundation; either version 2.1
  26. of the License, or (at your option) any later version.
  27.  
  28. GROMACS: gmx mdrun, VERSION 5.1
  29. Executable: /usr/local/gromacs/bin/gmx
  30. Data prefix: /usr/local/gromacs
  31. Command line:
  32. gmx mdrun -deffnm md_1 -v
  33.  
  34. GROMACS version: VERSION 5.1
  35. Precision: single
  36. Memory model: 64 bit
  37. MPI library: thread_mpi
  38. OpenMP support: enabled (GMX_OPENMP_MAX_THREADS = 32)
  39. GPU support: enabled
  40. OpenCL support: disabled
  41. invsqrt routine: gmx_software_invsqrt(x)
  42. SIMD instructions: SSE4.1
  43. FFT library: fftw-3.3.4-sse2
  44. RDTSCP usage: enabled
  45. C++11 compilation: disabled
  46. TNG support: enabled
  47. Tracing support: disabled
  48. Built on: Mon Aug 31 18:20:20 SAST 2015
  49. Built by: root@jvz-P55-USB3L [CMAKE]
  50. Build OS/arch: Linux 3.13.0-62-generic x86_64
  51. Build CPU vendor: GenuineIntel
  52. Build CPU brand: Intel(R) Core(TM) i7 CPU 870 @ 2.93GHz
  53. Build CPU family: 6 Model: 30 Stepping: 5
  54. Build CPU features: apic clfsh cmov cx8 cx16 htt lahf_lm mmx msr nonstop_tsc pdcm popcnt pse rdtscp sse2 sse3 sse4.1 sse4.2 ssse3
  55. C compiler: /usr/bin/cc GNU 4.8.4
  56. C compiler flags: -msse4.1 -Wextra -Wno-missing-field-initializers -Wno-sign-compare -Wpointer-arith -Wall -Wno-unused -Wunused-value -Wunused-parameter -O3 -DNDEBUG -funroll-all-loops -fexcess-precision=fast -Wno-array-bounds
  57. C++ compiler: /usr/bin/c++ GNU 4.8.4
  58. C++ compiler flags: -msse4.1 -Wextra -Wno-missing-field-initializers -Wpointer-arith -Wall -Wno-unused-function -O3 -DNDEBUG -funroll-all-loops -fexcess-precision=fast -Wno-array-bounds
  59. Boost version: 1.55.0 (internal)
  60. CUDA compiler: /usr/local/cuda/bin/nvcc nvcc: NVIDIA (R) Cuda compiler driver;Copyright (c) 2005-2014 NVIDIA Corporation;Built on Thu_Jul_17_21:41:27_CDT_2014;Cuda compilation tools, release 6.5, V6.5.12
  61. CUDA compiler flags:-gencode;arch=compute_20,code=sm_20;-gencode;arch=compute_30,code=sm_30;-gencode;arch=compute_35,code=sm_35;-gencode;arch=compute_50,code=compute_50;-use_fast_math;; ;-msse4.1;-Wextra;-Wno-missing-field-initializers;-Wpointer-arith;-Wall;-Wno-unused-function;-O3;-DNDEBUG;-funroll-all-loops;-fexcess-precision=fast;-Wno-array-bounds;
  62. CUDA driver: 8.0
  63. CUDA runtime: 6.50
  64.  
  65.  
  66. Running on 1 node with total 4 cores, 8 logical cores, 1 compatible GPU
  67. Hardware detected:
  68. CPU info:
  69. Vendor: GenuineIntel
  70. Brand: Intel(R) Core(TM) i7 CPU 870 @ 2.93GHz
  71. Family: 6 model: 30 stepping: 5
  72. CPU features: apic clfsh cmov cx8 cx16 htt lahf_lm mmx msr nonstop_tsc pdcm popcnt pse rdtscp sse2 sse3 sse4.1 sse4.2 ssse3
  73. SIMD instructions most likely to fit this hardware: SSE4.1
  74. SIMD instructions selected at GROMACS compile time: SSE4.1
  75. GPU info:
  76. Number of GPUs detected: 1
  77. #0: NVIDIA GeForce GTX 980 Ti, compute cap.: 5.2, ECC: no, stat: compatible
  78.  
  79.  
  80. ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
  81. S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl
  82. Tackling Exascale Software Challenges in Molecular Dynamics Simulations with
  83. GROMACS
  84. In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27
  85. -------- -------- --- Thank You --- -------- --------
  86.  
  87.  
  88. ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
  89. S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R.
  90. Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl
  91. GROMACS 4.5: a high-throughput and highly parallel open source molecular
  92. simulation toolkit
  93. Bioinformatics 29 (2013) pp. 845-54
  94. -------- -------- --- Thank You --- -------- --------
  95.  
  96.  
  97. ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
  98. B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl
  99. GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable
  100. molecular simulation
  101. J. Chem. Theory Comput. 4 (2008) pp. 435-447
  102. -------- -------- --- Thank You --- -------- --------
  103.  
  104.  
  105. ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
  106. D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C.
  107. Berendsen
  108. GROMACS: Fast, Flexible and Free
  109. J. Comp. Chem. 26 (2005) pp. 1701-1719
  110. -------- -------- --- Thank You --- -------- --------
  111.  
  112.  
  113. ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
  114. E. Lindahl and B. Hess and D. van der Spoel
  115. GROMACS 3.0: A package for molecular simulation and trajectory analysis
  116. J. Mol. Mod. 7 (2001) pp. 306-317
  117. -------- -------- --- Thank You --- -------- --------
  118.  
  119.  
  120. ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
  121. H. J. C. Berendsen, D. van der Spoel and R. van Drunen
  122. GROMACS: A message-passing parallel molecular dynamics implementation
  123. Comp. Phys. Comm. 91 (1995) pp. 43-56
  124. -------- -------- --- Thank You --- -------- --------
  125.  
  126. Input Parameters:
  127. integrator = md
  128. tinit = 0
  129. dt = 0.002
  130. nsteps = 1000000
  131. init-step = 0
  132. simulation-part = 1
  133. comm-mode = Linear
  134. nstcomm = 100
  135. bd-fric = 0
  136. ld-seed = 209674534
  137. emtol = 10
  138. emstep = 0.01
  139. niter = 20
  140. fcstep = 0
  141. nstcgsteep = 1000
  142. nbfgscorr = 10
  143. rtpi = 0.05
  144. nstxout = 500
  145. nstvout = 500
  146. nstfout = 0
  147. nstlog = 500
  148. nstcalcenergy = 100
  149. nstenergy = 500
  150. nstxout-compressed = 0
  151. compressed-x-precision = 1000
  152. cutoff-scheme = Verlet
  153. nstlist = 150
  154. ns-type = Grid
  155. pbc = xyz
  156. periodic-molecules = FALSE
  157. verlet-buffer-tolerance = 0.005
  158. rlist = 1.074
  159. rlistlong = 1.074
  160. nstcalclr = 150
  161. coulombtype = PME
  162. coulomb-modifier = Potential-shift
  163. rcoulomb-switch = 0
  164. rcoulomb = 1
  165. epsilon-r = 1
  166. epsilon-rf = inf
  167. vdw-type = Cut-off
  168. vdw-modifier = Potential-shift
  169. rvdw-switch = 0
  170. rvdw = 1
  171. DispCorr = EnerPres
  172. table-extension = 1
  173. fourierspacing = 0.12
  174. fourier-nx = 80
  175. fourier-ny = 56
  176. fourier-nz = 84
  177. pme-order = 4
  178. ewald-rtol = 1e-05
  179. ewald-rtol-lj = 0.001
  180. lj-pme-comb-rule = Geometric
  181. ewald-geometry = 0
  182. epsilon-surface = 0
  183. implicit-solvent = No
  184. gb-algorithm = Still
  185. nstgbradii = 1
  186. rgbradii = 1
  187. gb-epsilon-solvent = 80
  188. gb-saltconc = 0
  189. gb-obc-alpha = 1
  190. gb-obc-beta = 0.8
  191. gb-obc-gamma = 4.85
  192. gb-dielectric-offset = 0.009
  193. sa-algorithm = Ace-approximation
  194. sa-surface-tension = 2.05016
  195. tcoupl = V-rescale
  196. nsttcouple = 150
  197. nh-chain-length = 0
  198. print-nose-hoover-chain-variables = FALSE
  199. pcoupl = Berendsen
  200. pcoupltype = Isotropic
  201. nstpcouple = 150
  202. tau-p = 4
  203. compressibility (3x3):
  204. compressibility[ 0]={ 4.50000e-05, 0.00000e+00, 0.00000e+00}
  205. compressibility[ 1]={ 0.00000e+00, 4.50000e-05, 0.00000e+00}
  206. compressibility[ 2]={ 0.00000e+00, 0.00000e+00, 4.50000e-05}
  207. ref-p (3x3):
  208. ref-p[ 0]={ 1.01325e+00, 0.00000e+00, 0.00000e+00}
  209. ref-p[ 1]={ 0.00000e+00, 1.01325e+00, 0.00000e+00}
  210. ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 1.01325e+00}
  211. refcoord-scaling = COM
  212. posres-com (3):
  213. posres-com[0]= 0.00000e+00
  214. posres-com[1]= 0.00000e+00
  215. posres-com[2]= 0.00000e+00
  216. posres-comB (3):
  217. posres-comB[0]= 0.00000e+00
  218. posres-comB[1]= 0.00000e+00
  219. posres-comB[2]= 0.00000e+00
  220. QMMM = FALSE
  221. QMconstraints = 0
  222. QMMMscheme = 0
  223. MMChargeScaleFactor = 1
  224. qm-opts:
  225. ngQM = 0
  226. constraint-algorithm = Lincs
  227. continuation = TRUE
  228. Shake-SOR = FALSE
  229. shake-tol = 0.0001
  230. lincs-order = 4
  231. lincs-iter = 1
  232. lincs-warnangle = 30
  233. nwall = 0
  234. wall-type = 9-3
  235. wall-r-linpot = -1
  236. wall-atomtype[0] = -1
  237. wall-atomtype[1] = -1
  238. wall-density[0] = 0
  239. wall-density[1] = 0
  240. wall-ewald-zfac = 3
  241. pull = FALSE
  242. rotation = FALSE
  243. interactiveMD = FALSE
  244. disre = No
  245. disre-weighting = Conservative
  246. disre-mixed = FALSE
  247. dr-fc = 1000
  248. dr-tau = 0
  249. nstdisreout = 100
  250. orire-fc = 0
  251. orire-tau = 0
  252. nstorireout = 100
  253. free-energy = no
  254. cos-acceleration = 0
  255. deform (3x3):
  256. deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00}
  257. deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00}
  258. deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00}
  259. simulated-tempering = FALSE
  260. E-x:
  261. n = 0
  262. E-xt:
  263. n = 0
  264. E-y:
  265. n = 0
  266. E-yt:
  267. n = 0
  268. E-z:
  269. n = 0
  270. E-zt:
  271. n = 0
  272. swapcoords = no
  273. adress = FALSE
  274. userint1 = 0
  275. userint2 = 0
  276. userint3 = 0
  277. userint4 = 0
  278. userreal1 = 0
  279. userreal2 = 0
  280. userreal3 = 0
  281. userreal4 = 0
  282. grpopts:
  283. nrdf: 49109
  284. ref-t: 300
  285. tau-t: 0.1
  286. annealing: No
  287. annealing-npoints: 0
  288. acc: 0 0 0
  289. nfreeze: N N N
  290. energygrp-flags[ 0]: 0
  291.  
  292. Using 1 MPI thread
  293. Using 8 OpenMP threads
  294.  
  295. 1 compatible GPU is present, with ID 0
  296. 1 GPU auto-selected for this run.
  297. Mapping of GPU ID to the 1 PP rank in this node: 0
  298.  
  299. Will do PME sum in reciprocal space for electrostatic interactions.
  300.  
  301. ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
  302. U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen
  303. A smooth particle mesh Ewald method
  304. J. Chem. Phys. 103 (1995) pp. 8577-8592
  305. -------- -------- --- Thank You --- -------- --------
  306.  
  307. Will do ordinary reciprocal space Ewald sum.
  308. Using a Gaussian width (1/beta) of 0.320163 nm for Ewald
  309. Cut-off's: NS: 1.074 Coulomb: 1 LJ: 1
  310. Long Range LJ corr.: <C6> 3.8624e-03
  311. System total charge: -0.000
  312. Generated table with 1037 data points for Ewald.
  313. Tabscale = 500 points/nm
  314. Generated table with 1037 data points for LJ6.
  315. Tabscale = 500 points/nm
  316. Generated table with 1037 data points for LJ12.
  317. Tabscale = 500 points/nm
  318. Generated table with 1037 data points for 1-4 COUL.
  319. Tabscale = 500 points/nm
  320. Generated table with 1037 data points for 1-4 LJ6.
  321. Tabscale = 500 points/nm
  322. Generated table with 1037 data points for 1-4 LJ12.
  323. Tabscale = 500 points/nm
  324. Potential shift: LJ r^-12: -1.000e+00 r^-6: -1.000e+00, Ewald -1.000e-05
  325. Initialized non-bonded Ewald correction tables, spacing: 9.33e-04 size: 1073
  326.  
  327.  
  328. Using GPU 8x8 non-bonded kernels
  329.  
  330. Pinning threads with an auto-selected logical core stride of 1
  331.  
  332. Initializing LINear Constraint Solver
  333.  
  334. ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
  335. B. Hess and H. Bekker and H. J. C. Berendsen and J. G. E. M. Fraaije
  336. LINCS: A Linear Constraint Solver for molecular simulations
  337. J. Comp. Chem. 18 (1997) pp. 1463-1472
  338. -------- -------- --- Thank You --- -------- --------
  339.  
  340. The number of constraints is 18289
  341. Center of mass motion removal mode is Linear
  342. We have the following groups for center of mass motion removal:
  343. 0: rest
  344.  
  345. ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
  346. G. Bussi, D. Donadio and M. Parrinello
  347. Canonical sampling through velocity rescaling
  348. J. Chem. Phys. 126 (2007) pp. 014101
  349. -------- -------- --- Thank You --- -------- --------
  350.  
  351. There are: 22467 Atoms
  352. Initial temperature: 300.463 K
  353.  
  354. Started mdrun on rank 0 Mon May 9 15:44:48 2016
  355. Step Time Lambda
  356. 0 0.00000 0.00000
  357.  
  358. Energies (kJ/mol)
  359. Angle Proper Dih. Ryckaert-Bell. LJ-14 Coulomb-14
  360. 2.80801e+04 4.84275e+01 1.92802e+03 2.49159e+03 1.53283e+03
  361. LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential
  362. -9.89910e+04 -1.36981e+04 -1.02122e+04 4.27876e+03 -8.45414e+04
  363. Kinetic En. Total Energy Temperature Pres. DC (bar) Pressure (bar)
  364. 6.13786e+04 -2.31629e+04 3.00643e+02 -3.83954e+02 -1.96019e+02
  365. Constr. rmsd
  366. 2.16092e-05
  367.  
  368. step 300: timed with pme grid 80 56 84, coulomb cutoff 1.000: 3480.7 M-cycles
  369. Step Time Lambda
  370. 500 1.00000 0.00000
  371.  
  372. Energies (kJ/mol)
  373. Angle Proper Dih. Ryckaert-Bell. LJ-14 Coulomb-14
  374. 2.71779e+04 5.23004e+01 1.96913e+03 2.49365e+03 1.52561e+03
  375. LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential
  376. -9.87996e+04 -1.37228e+04 -8.83208e+03 3.05770e+03 -8.50782e+04
  377. Kinetic En. Total Energy Temperature Pres. DC (bar) Pressure (bar)
  378. 6.08784e+04 -2.41998e+04 2.98193e+02 -3.85337e+02 -3.47690e+01
  379. Constr. rmsd
  380. 2.00718e-05
  381.  
  382. step 600: timed with pme grid 72 48 80, coulomb cutoff 1.104: 2749.2 M-cycles
  383. step 900: timed with pme grid 64 42 72, coulomb cutoff 1.242: 2066.3 M-cycles
  384. Step Time Lambda
  385. 1000 2.00000 0.00000
  386.  
  387. Energies (kJ/mol)
  388. Angle Proper Dih. Ryckaert-Bell. LJ-14 Coulomb-14
  389. 2.74401e+04 4.83494e+01 1.98062e+03 2.53029e+03 1.52384e+03
  390. LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential
  391. -9.90629e+04 -1.37357e+04 -7.66579e+03 1.65823e+03 -8.52829e+04
  392. Kinetic En. Total Energy Temperature Pres. DC (bar) Pressure (bar)
  393. 6.12458e+04 -2.40371e+04 2.99993e+02 -3.86059e+02 6.98057e+01
  394. Constr. rmsd
  395. 1.87593e-05
  396.  
  397. step 1200: timed with pme grid 60 40 64, coulomb cutoff 1.324: 1906.7 M-cycles
  398. step 1500: timed with pme grid 56 36 60, coulomb cutoff 1.447: 1817.8 M-cycles
  399. Step Time Lambda
  400. 1500 3.00000 0.00000
  401.  
  402. Energies (kJ/mol)
  403. Angle Proper Dih. Ryckaert-Bell. LJ-14 Coulomb-14
  404. 2.70977e+04 5.29137e+01 1.94903e+03 2.52364e+03 1.53143e+03
  405. LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential
  406. -9.97666e+04 -1.37362e+04 -6.86466e+03 9.03693e+02 -8.63091e+04
  407. Kinetic En. Total Energy Temperature Pres. DC (bar) Pressure (bar)
  408. 6.04396e+04 -2.58695e+04 2.96044e+02 -3.86089e+02 5.68692e+00
  409. Constr. rmsd
  410. 1.86489e-05
  411.  
  412. step 1800: timed with pme grid 52 32 52, coulomb cutoff 1.628: 1450.8 M-cycles
  413. Step Time Lambda
  414. 2000 4.00000 0.00000
  415.  
  416. Energies (kJ/mol)
  417. Angle Proper Dih. Ryckaert-Bell. LJ-14 Coulomb-14
  418. 2.75774e+04 4.76213e+01 1.95216e+03 2.52603e+03 1.51877e+03
  419. LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential
  420. -9.95122e+04 -1.37358e+04 -6.54957e+03 6.37060e+02 -8.55386e+04
  421. Kinetic En. Total Energy Temperature Pres. DC (bar) Pressure (bar)
  422. 6.14581e+04 -2.40804e+04 3.01033e+02 -3.86069e+02 3.04943e+01
  423. Constr. rmsd
  424. 1.96699e-05
  425.  
  426. step 2100: timed with pme grid 44 32 48, coulomb cutoff 1.806: 1359.1 M-cycles
  427. step 2400: timed with pme grid 42 28 44, coulomb cutoff 1.892: 1238.3 M-cycles
  428. Step Time Lambda
  429. 2500 5.00000 0.00000
  430.  
  431. Energies (kJ/mol)
  432. Angle Proper Dih. Ryckaert-Bell. LJ-14 Coulomb-14
  433. 2.73611e+04 5.03226e+01 1.96664e+03 2.55390e+03 1.51811e+03
  434. LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential
  435. -9.90573e+04 -1.37359e+04 -6.41233e+03 4.49253e+02 -8.53062e+04
  436. Kinetic En. Total Energy Temperature Pres. DC (bar) Pressure (bar)
  437. 6.12536e+04 -2.40527e+04 3.00031e+02 -3.86072e+02 1.08011e+02
  438. Constr. rmsd
  439. 1.71946e-05
  440.  
  441. step 2700: timed with pme grid 40 25 40, coulomb cutoff 2.084: 1158.6 M-cycles
  442. step 3000: timed with pme grid 36 24 36, coulomb cutoff 2.308: 1074.7 M-cycles
  443. Step Time Lambda
  444. 3000 6.00000 0.00000
  445.  
  446. Energies (kJ/mol)
  447. Angle Proper Dih. Ryckaert-Bell. LJ-14 Coulomb-14
  448. 2.74913e+04 5.10564e+01 1.98033e+03 2.51615e+03 1.53139e+03
  449. LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential
  450. -9.92936e+04 -1.37270e+04 -6.32491e+03 2.10742e+02 -8.55646e+04
  451. Kinetic En. Total Energy Temperature Pres. DC (bar) Pressure (bar)
  452. 6.12267e+04 -2.43378e+04 2.99900e+02 -3.85576e+02 -4.35925e+00
  453. Constr. rmsd
  454. 1.75995e-05
  455.  
  456. step 3300: timed with pme grid 32 20 32, coulomb cutoff 2.605: 2213.3 M-cycles
  457. Step Time Lambda
  458. 3500 7.00000 0.00000
  459.  
  460. Energies (kJ/mol)
  461. Angle Proper Dih. Ryckaert-Bell. LJ-14 Coulomb-14
  462. 2.70039e+04 6.05196e+01 2.03667e+03 2.52128e+03 1.53309e+03
  463. LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential
  464. -9.93591e+04 -1.37224e+04 -6.38556e+03 2.72587e+02 -8.60391e+04
  465. Kinetic En. Total Energy Temperature Pres. DC (bar) Pressure (bar)
  466. 6.17829e+04 -2.42561e+04 3.02624e+02 -3.85318e+02 2.58977e+01
  467. Constr. rmsd
  468. 1.69980e-05
  469.  
  470. step 3600: timed with pme grid 32 24 36, coulomb cutoff 2.483: 2017.3 M-cycles
  471. step 3900: timed with pme grid 36 24 36, coulomb cutoff 2.308: 1102.8 M-cycles
  472. Step Time Lambda
  473. 4000 8.00000 0.00000
  474.  
  475. Energies (kJ/mol)
  476. Angle Proper Dih. Ryckaert-Bell. LJ-14 Coulomb-14
  477. 2.72139e+04 4.91835e+01 1.93840e+03 2.53104e+03 1.54036e+03
  478. LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential
  479. -9.90952e+04 -1.37094e+04 -6.40428e+03 3.81890e+02 -8.55541e+04
  480. Kinetic En. Total Energy Temperature Pres. DC (bar) Pressure (bar)
  481. 6.17644e+04 -2.37897e+04 3.02533e+02 -3.84589e+02 1.15393e+02
  482. Constr. rmsd
  483. 1.74872e-05
  484.  
  485. step 4200: timed with pme grid 36 24 40, coulomb cutoff 2.207: 1120.6 M-cycles
  486. step 4500: timed with pme grid 40 24 40, coulomb cutoff 2.171: 1205.5 M-cycles
  487. Step Time Lambda
  488. 4500 9.00000 0.00000
  489.  
  490. Energies (kJ/mol)
  491. Angle Proper Dih. Ryckaert-Bell. LJ-14 Coulomb-14
  492. 2.73939e+04 5.57485e+01 2.01680e+03 2.53942e+03 1.54292e+03
  493. LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential
  494. -9.88784e+04 -1.37053e+04 -6.47216e+03 4.50500e+02 -8.50566e+04
  495. Kinetic En. Total Energy Temperature Pres. DC (bar) Pressure (bar)
  496. 6.13018e+04 -2.37548e+04 3.00267e+02 -3.84360e+02 7.24419e+01
  497. Constr. rmsd
  498. 1.79121e-05
  499.  
  500. step 4800: timed with pme grid 40 25 40, coulomb cutoff 2.084: 1139.2 M-cycles
  501. optimal pme grid 36 24 36, coulomb cutoff 2.308
  502. Step Time Lambda
  503. 5000 10.00000 0.00000
  504.  
  505. Energies (kJ/mol)
  506. Angle Proper Dih. Ryckaert-Bell. LJ-14 Coulomb-14
  507. 2.71321e+04 5.47925e+01 1.95484e+03 2.50993e+03 1.53904e+03
  508. LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential
  509. -9.93250e+04 -1.37068e+04 -6.15017e+03 3.20710e+02 -8.56706e+04
  510. Kinetic En. Total Energy Temperature Pres. DC (bar) Pressure (bar)
  511. 6.12954e+04 -2.43751e+04 3.00236e+02 -3.84441e+02 -1.13188e+02
  512. Constr. rmsd
  513. 1.86816e-05
  514.  
  515. Step Time Lambda
  516. 5500 11.00000 0.00000
  517.  
  518. Energies (kJ/mol)
  519. Angle Proper Dih. Ryckaert-Bell. LJ-14 Coulomb-14
  520. 2.73872e+04 4.68325e+01 1.91084e+03 2.49314e+03 1.53438e+03
  521. LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential
  522. -9.91400e+04 -1.37140e+04 -6.29369e+03 3.39976e+02 -8.54353e+04
  523. Kinetic En. Total Energy Temperature Pres. DC (bar) Pressure (bar)
  524. 6.15856e+04 -2.38497e+04 3.01658e+02 -3.84846e+02 -9.84875e+00
  525. Constr. rmsd
  526. 1.85166e-05
  527.  
  528. Step Time Lambda
  529. 6000 12.00000 0.00000
  530.  
  531. Energies (kJ/mol)
  532. Angle Proper Dih. Ryckaert-Bell. LJ-14 Coulomb-14
  533. 2.69479e+04 5.50199e+01 1.91004e+03 2.52248e+03 1.53999e+03
  534. LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential
  535. -9.95504e+04 -1.37198e+04 -6.27521e+03 3.20475e+02 -8.62494e+04
  536. Kinetic En. Total Energy Temperature Pres. DC (bar) Pressure (bar)
  537. 6.11929e+04 -2.50564e+04 2.99734e+02 -3.85168e+02 -2.96151e+01
  538. Constr. rmsd
  539. 1.78700e-05
  540.  
  541. Step Time Lambda
  542. 6500 13.00000 0.00000
  543.  
  544. Energies (kJ/mol)
  545. Angle Proper Dih. Ryckaert-Bell. LJ-14 Coulomb-14
  546. 2.74993e+04 5.38484e+01 2.03294e+03 2.52249e+03 1.54398e+03
  547. LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential
  548. -9.92573e+04 -1.37204e+04 -6.28457e+03 3.19768e+02 -8.52899e+04
  549. Kinetic En. Total Energy Temperature Pres. DC (bar) Pressure (bar)
  550. 6.13280e+04 -2.39619e+04 3.00396e+02 -3.85204e+02 3.40234e+00
  551. Constr. rmsd
  552. 1.87911e-05
  553.  
  554. Step Time Lambda
  555. 7000 14.00000 0.00000
  556.  
  557. Energies (kJ/mol)
  558. Angle Proper Dih. Ryckaert-Bell. LJ-14 Coulomb-14
  559. 2.73316e+04 4.97044e+01 1.96591e+03 2.53176e+03 1.53585e+03
  560. LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential
  561. -9.95072e+04 -1.37146e+04 -6.47748e+03 3.34277e+02 -8.59502e+04
  562. Kinetic En. Total Energy Temperature Pres. DC (bar) Pressure (bar)
  563. 6.16253e+04 -2.43249e+04 3.01852e+02 -3.84879e+02 1.04105e+01
  564. Constr. rmsd
  565. 1.74999e-05
  566.  
  567. Step Time Lambda
  568. 7500 15.00000 0.00000
  569.  
  570. Energies (kJ/mol)
  571. Angle Proper Dih. Ryckaert-Bell. LJ-14 Coulomb-14
  572. 2.74303e+04 4.99709e+01 1.98117e+03 2.49974e+03 1.54614e+03
  573. LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential
  574. -9.93662e+04 -1.37099e+04 -6.36161e+03 3.18098e+02 -8.56123e+04
  575. Kinetic En. Total Energy Temperature Pres. DC (bar) Pressure (bar)
  576. 6.16292e+04 -2.39831e+04 3.01871e+02 -3.84619e+02 -6.22144e+01
  577. Constr. rmsd
  578. 1.87207e-05
  579.  
  580. Step Time Lambda
  581. 8000 16.00000 0.00000
  582.  
  583. Energies (kJ/mol)
  584. Angle Proper Dih. Ryckaert-Bell. LJ-14 Coulomb-14
  585. 2.71195e+04 6.00933e+01 1.95720e+03 2.52287e+03 1.54807e+03
  586. LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential
  587. -9.96995e+04 -1.37265e+04 -6.35639e+03 3.13818e+02 -8.62609e+04
  588. Kinetic En. Total Energy Temperature Pres. DC (bar) Pressure (bar)
  589. 6.15326e+04 -2.47283e+04 3.01398e+02 -3.85547e+02 -8.39559e+01
  590. Constr. rmsd
  591. 1.77281e-05
  592.  
  593. Step Time Lambda
  594. 8500 17.00000 0.00000
  595.  
  596. Energies (kJ/mol)
  597. Angle Proper Dih. Ryckaert-Bell. LJ-14 Coulomb-14
  598. 2.74309e+04 5.05809e+01 2.01092e+03 2.54118e+03 1.54597e+03
  599. LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential
  600. -9.93098e+04 -1.37294e+04 -6.40653e+03 2.96501e+02 -8.55696e+04
  601. Kinetic En. Total Energy Temperature Pres. DC (bar) Pressure (bar)
  602. 6.09897e+04 -2.45799e+04 2.98738e+02 -3.85706e+02 2.24478e+00
  603. Constr. rmsd
  604. 1.82545e-05
  605.  
  606. Step Time Lambda
  607. 9000 18.00000 0.00000
  608.  
  609. Energies (kJ/mol)
  610. Angle Proper Dih. Ryckaert-Bell. LJ-14 Coulomb-14
  611. 2.71596e+04 5.37335e+01 1.90772e+03 2.52611e+03 1.55075e+03
  612. LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential
  613. -9.95354e+04 -1.37306e+04 -6.27440e+03 2.92884e+02 -8.60496e+04
  614. Kinetic En. Total Energy Temperature Pres. DC (bar) Pressure (bar)
  615. 6.10887e+04 -2.49610e+04 2.99223e+02 -3.85775e+02 -8.78956e+01
  616. Constr. rmsd
  617. 1.80653e-05
  618.  
  619. Step Time Lambda
  620. 9500 19.00000 0.00000
  621.  
  622. Energies (kJ/mol)
  623. Angle Proper Dih. Ryckaert-Bell. LJ-14 Coulomb-14
  624. 2.71304e+04 4.96815e+01 1.92614e+03 2.51522e+03 1.54834e+03
  625. LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential
  626. -9.92702e+04 -1.37388e+04 -6.38263e+03 2.99664e+02 -8.59222e+04
  627. Kinetic En. Total Energy Temperature Pres. DC (bar) Pressure (bar)
  628. 6.13231e+04 -2.45991e+04 3.00372e+02 -3.86235e+02 -3.71503e+01
  629. Constr. rmsd
  630. 1.80718e-05
  631.  
  632. Step Time Lambda
  633. 10000 20.00000 0.00000
  634.  
  635. Energies (kJ/mol)
  636. Angle Proper Dih. Ryckaert-Bell. LJ-14 Coulomb-14
  637. 2.73395e+04 5.30830e+01 2.03735e+03 2.52603e+03 1.55191e+03
  638. LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential
  639. -9.94733e+04 -1.37321e+04 -6.46569e+03 3.28624e+02 -8.58345e+04
  640. Kinetic En. Total Energy Temperature Pres. DC (bar) Pressure (bar)
  641. 6.12915e+04 -2.45430e+04 3.00217e+02 -3.85858e+02 -3.32316e+01
  642. Constr. rmsd
  643. 1.79234e-05
  644.  
  645. Step Time Lambda
  646. 10500 21.00000 0.00000
  647.  
  648. Energies (kJ/mol)
  649. Angle Proper Dih. Ryckaert-Bell. LJ-14 Coulomb-14
  650. 2.73743e+04 5.22975e+01 1.96521e+03 2.56488e+03 1.55244e+03
  651. LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential
  652. -9.98019e+04 -1.37348e+04 -6.08809e+03 3.48687e+02 -8.57670e+04
  653. Kinetic En. Total Energy Temperature Pres. DC (bar) Pressure (bar)
  654. 6.10614e+04 -2.47056e+04 2.99090e+02 -3.86011e+02 7.64841e+00
  655. Constr. rmsd
  656. 1.56291e-05
  657.  
  658. Step Time Lambda
  659. 11000 22.00000 0.00000
  660.  
  661. Energies (kJ/mol)
  662. Angle Proper Dih. Ryckaert-Bell. LJ-14 Coulomb-14
  663. 2.76453e+04 5.29155e+01 1.97480e+03 2.52071e+03 1.54546e+03
  664. LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential
  665. -9.88753e+04 -1.37252e+04 -6.20890e+03 3.34233e+02 -8.47361e+04
  666. Kinetic En. Total Energy Temperature Pres. DC (bar) Pressure (bar)
  667. 6.19118e+04 -2.28243e+04 3.03255e+02 -3.85473e+02 8.10991e+01
  668. Constr. rmsd
  669. 1.78138e-05
  670.  
  671. Step Time Lambda
  672. 11500 23.00000 0.00000
  673.  
  674. Energies (kJ/mol)
  675. Angle Proper Dih. Ryckaert-Bell. LJ-14 Coulomb-14
  676. 2.68756e+04 4.56539e+01 1.95191e+03 2.50172e+03 1.54243e+03
  677. LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential
  678. -9.92576e+04 -1.37199e+04 -6.45249e+03 3.31215e+02 -8.61814e+04
  679. Kinetic En. Total Energy Temperature Pres. DC (bar) Pressure (bar)
  680. 6.15665e+04 -2.46149e+04 3.01564e+02 -3.85175e+02 -9.83588e+00
  681. Constr. rmsd
  682. 1.70925e-05
  683.  
  684. Step Time Lambda
  685. 12000 24.00000 0.00000
  686.  
  687. Energies (kJ/mol)
  688. Angle Proper Dih. Ryckaert-Bell. LJ-14 Coulomb-14
  689. 2.71812e+04 5.29976e+01 2.00445e+03 2.54238e+03 1.55211e+03
  690. LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential
  691. -9.92692e+04 -1.37193e+04 -6.48256e+03 3.16112e+02 -8.58218e+04
  692. Kinetic En. Total Energy Temperature Pres. DC (bar) Pressure (bar)
  693. 6.14577e+04 -2.43640e+04 3.01031e+02 -3.85141e+02 5.36438e+00
  694. Constr. rmsd
  695. 1.72813e-05
  696.  
  697. Step Time Lambda
  698. 12500 25.00000 0.00000
  699.  
  700. Energies (kJ/mol)
  701. Angle Proper Dih. Ryckaert-Bell. LJ-14 Coulomb-14
  702. 2.73170e+04 6.70040e+01 2.05283e+03 2.55977e+03 1.54259e+03
  703. LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential
  704. -9.95672e+04 -1.37257e+04 -6.45068e+03 3.21008e+02 -8.58834e+04
  705. Kinetic En. Total Energy Temperature Pres. DC (bar) Pressure (bar)
  706. 6.12023e+04 -2.46811e+04 2.99780e+02 -3.85501e+02 -3.83070e+01
  707. Constr. rmsd
  708. 1.68942e-05
  709.  
  710. Step Time Lambda
  711. 13000 26.00000 0.00000
  712.  
  713. Energies (kJ/mol)
  714. Angle Proper Dih. Ryckaert-Bell. LJ-14 Coulomb-14
  715. 2.72221e+04 6.03214e+01 2.01045e+03 2.54937e+03 1.54423e+03
  716. LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential
  717. -9.92871e+04 -1.37240e+04 -6.50744e+03 3.20896e+02 -8.58112e+04
  718. Kinetic En. Total Energy Temperature Pres. DC (bar) Pressure (bar)
  719. 6.08233e+04 -2.49879e+04 2.97924e+02 -3.85404e+02 -4.13353e+01
  720. Constr. rmsd
  721. 1.79017e-05
  722.  
  723. Step Time Lambda
  724. 13500 27.00000 0.00000
  725.  
  726. Energies (kJ/mol)
  727. Angle Proper Dih. Ryckaert-Bell. LJ-14 Coulomb-14
  728. 2.70755e+04 5.35543e+01 1.93470e+03 2.54218e+03 1.55776e+03
  729. LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential
  730. -9.95103e+04 -1.37298e+04 -6.54720e+03 3.27777e+02 -8.62958e+04
  731. Kinetic En. Total Energy Temperature Pres. DC (bar) Pressure (bar)
  732. 6.07125e+04 -2.55833e+04 2.97381e+02 -3.85731e+02 3.28138e+01
  733. Constr. rmsd
  734. 1.75966e-05
  735.  
  736. Step Time Lambda
  737. 14000 28.00000 0.00000
  738.  
  739. Energies (kJ/mol)
  740. Angle Proper Dih. Ryckaert-Bell. LJ-14 Coulomb-14
  741. 2.70147e+04 5.95574e+01 1.99696e+03 2.59057e+03 1.56498e+03
  742. LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential
  743. -9.97085e+04 -1.37333e+04 -6.49370e+03 3.14701e+02 -8.63941e+04
  744. Kinetic En. Total Energy Temperature Pres. DC (bar) Pressure (bar)
  745. 6.13990e+04 -2.49951e+04 3.00743e+02 -3.85926e+02 -1.07884e+01
  746. Constr. rmsd
  747. 1.62933e-05
  748.  
  749. Step Time Lambda
  750. 14500 29.00000 0.00000
  751.  
  752. Energies (kJ/mol)
  753. Angle Proper Dih. Ryckaert-Bell. LJ-14 Coulomb-14
  754. 2.68946e+04 5.62683e+01 2.01125e+03 2.52345e+03 1.54169e+03
  755. LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential
  756. -9.94049e+04 -1.37337e+04 -6.51862e+03 3.07026e+02 -8.63229e+04
  757. Kinetic En. Total Energy Temperature Pres. DC (bar) Pressure (bar)
  758. 6.07375e+04 -2.55853e+04 2.97503e+02 -3.85947e+02 -5.55623e+01
  759. Constr. rmsd
  760. 1.77182e-05
  761.  
  762. Step Time Lambda
  763. 15000 30.00000 0.00000
  764.  
  765. Energies (kJ/mol)
  766. Angle Proper Dih. Ryckaert-Bell. LJ-14 Coulomb-14
  767. 2.71383e+04 5.38344e+01 2.03558e+03 2.52634e+03 1.56068e+03
  768. LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential
  769. -9.95322e+04 -1.37400e+04 -6.63494e+03 3.00917e+02 -8.62915e+04
  770. Kinetic En. Total Energy Temperature Pres. DC (bar) Pressure (bar)
  771. 6.14049e+04 -2.48867e+04 3.00772e+02 -3.86302e+02 -6.68301e+01
  772. Constr. rmsd
  773. 1.85662e-05
  774.  
  775. Step Time Lambda
  776. 15500 31.00000 0.00000
  777.  
  778. Energies (kJ/mol)
  779. Angle Proper Dih. Ryckaert-Bell. LJ-14 Coulomb-14
  780. 2.72301e+04 6.30749e+01 2.05585e+03 2.53665e+03 1.55844e+03
  781. LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential
  782. -9.95136e+04 -1.37490e+04 -6.56248e+03 3.01443e+02 -8.60796e+04
  783. Kinetic En. Total Energy Temperature Pres. DC (bar) Pressure (bar)
  784. 6.10326e+04 -2.50470e+04 2.98949e+02 -3.86806e+02 -1.29449e+01
  785. Constr. rmsd
  786. 1.82776e-05
  787.  
  788. Step Time Lambda
  789. 16000 32.00000 0.00000
  790.  
  791. Energies (kJ/mol)
  792. Angle Proper Dih. Ryckaert-Bell. LJ-14 Coulomb-14
  793. 2.68821e+04 5.65414e+01 2.03377e+03 2.55390e+03 1.55925e+03
  794. LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential
  795. -9.94144e+04 -1.37429e+04 -6.57394e+03 3.10512e+02 -8.63352e+04
  796. Kinetic En. Total Energy Temperature Pres. DC (bar) Pressure (bar)
  797. 6.06343e+04 -2.57008e+04 2.96998e+02 -3.86466e+02 3.17101e+01
  798. Constr. rmsd
  799. 1.65679e-05
  800.  
  801. Step Time Lambda
  802. 16500 33.00000 0.00000
  803.  
  804. Energies (kJ/mol)
  805. Angle Proper Dih. Ryckaert-Bell. LJ-14 Coulomb-14
  806. 2.74329e+04 5.71957e+01 2.04366e+03 2.53342e+03 1.55656e+03
  807. LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential
  808. -9.93779e+04 -1.37490e+04 -6.43308e+03 3.10929e+02 -8.56253e+04
  809. Kinetic En. Total Energy Temperature Pres. DC (bar) Pressure (bar)
  810. 6.12418e+04 -2.43836e+04 2.99973e+02 -3.86804e+02 5.39142e+01
  811. Constr. rmsd
  812. 1.69887e-05
  813.  
  814. Step Time Lambda
  815. 17000 34.00000 0.00000
  816.  
  817. Energies (kJ/mol)
  818. Angle Proper Dih. Ryckaert-Bell. LJ-14 Coulomb-14
  819. 2.71255e+04 5.17583e+01 1.98886e+03 2.56401e+03 1.56315e+03
  820. LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential
  821. -9.96796e+04 -1.37520e+04 -6.41510e+03 3.16034e+02 -8.62374e+04
  822. Kinetic En. Total Energy Temperature Pres. DC (bar) Pressure (bar)
  823. 6.06285e+04 -2.56089e+04 2.96969e+02 -3.86975e+02 2.42234e+01
  824. Constr. rmsd
  825. 1.77940e-05
  826.  
  827. Step Time Lambda
  828. 17500 35.00000 0.00000
  829.  
  830. Energies (kJ/mol)
  831. Angle Proper Dih. Ryckaert-Bell. LJ-14 Coulomb-14
  832. 2.71285e+04 6.13747e+01 1.99833e+03 2.54703e+03 1.55721e+03
  833. LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential
  834. -9.94921e+04 -1.37542e+04 -6.41851e+03 3.00511e+02 -8.60719e+04
  835. Kinetic En. Total Energy Temperature Pres. DC (bar) Pressure (bar)
  836. 6.21485e+04 -2.39234e+04 3.04415e+02 -3.87099e+02 3.18379e+01
  837. Constr. rmsd
  838. 1.70502e-05
  839.  
  840. Step Time Lambda
  841. 18000 36.00000 0.00000
  842.  
  843. Energies (kJ/mol)
  844. Angle Proper Dih. Ryckaert-Bell. LJ-14 Coulomb-14
  845. 2.69744e+04 5.92410e+01 2.01069e+03 2.55250e+03 1.55458e+03
  846. LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential
  847. -9.93216e+04 -1.37552e+04 -6.46948e+03 3.04756e+02 -8.60901e+04
  848. Kinetic En. Total Energy Temperature Pres. DC (bar) Pressure (bar)
  849. 6.10113e+04 -2.50788e+04 2.98844e+02 -3.87153e+02 3.06052e+01
  850. Constr. rmsd
  851. 1.67079e-05
  852.  
  853. Step Time Lambda
  854. 18500 37.00000 0.00000
  855.  
  856. Energies (kJ/mol)
  857. Angle Proper Dih. Ryckaert-Bell. LJ-14 Coulomb-14
  858. 2.68675e+04 4.88303e+01 1.96055e+03 2.53972e+03 1.54779e+03
  859. LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential
  860. -9.99440e+04 -1.37578e+04 -6.56035e+03 2.71703e+02 -8.70261e+04
  861. Kinetic En. Total Energy Temperature Pres. DC (bar) Pressure (bar)
  862. 6.16807e+04 -2.53454e+04 3.02123e+02 -3.87298e+02 -1.08593e+02
  863. Constr. rmsd
  864. 1.82521e-05
  865.  
  866. Step Time Lambda
  867. 19000 38.00000 0.00000
  868.  
  869. Energies (kJ/mol)
  870. Angle Proper Dih. Ryckaert-Bell. LJ-14 Coulomb-14
  871. 2.72251e+04 5.73764e+01 2.06481e+03 2.54132e+03 1.55466e+03
  872. LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential
  873. -9.97940e+04 -1.37541e+04 -6.55508e+03 3.08862e+02 -8.63511e+04
  874. Kinetic En. Total Energy Temperature Pres. DC (bar) Pressure (bar)
  875. 6.11794e+04 -2.51716e+04 2.99668e+02 -3.87095e+02 -2.00068e+01
  876. Constr. rmsd
  877. 1.67898e-05
  878.  
  879. Step Time Lambda
  880. 19500 39.00000 0.00000
  881.  
  882. Energies (kJ/mol)
  883. Angle Proper Dih. Ryckaert-Bell. LJ-14 Coulomb-14
  884. 2.70626e+04 5.41060e+01 2.02981e+03 2.53972e+03 1.55790e+03
  885. LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential
  886. -9.95609e+04 -1.37547e+04 -6.51501e+03 3.10984e+02 -8.62755e+04
  887. Kinetic En. Total Energy Temperature Pres. DC (bar) Pressure (bar)
  888. 6.14935e+04 -2.47820e+04 3.01206e+02 -3.87125e+02 4.65984e+01
  889. Constr. rmsd
  890. 1.74266e-05
  891.  
  892. Step Time Lambda
  893. 20000 40.00000 0.00000
  894.  
  895. Energies (kJ/mol)
  896. Angle Proper Dih. Ryckaert-Bell. LJ-14 Coulomb-14
  897. 2.70430e+04 4.81816e+01 2.00683e+03 2.56914e+03 1.54873e+03
  898. LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential
  899. -1.00179e+05 -1.37492e+04 -6.42431e+03 3.41865e+02 -8.67951e+04
  900. Kinetic En. Total Energy Temperature Pres. DC (bar) Pressure (bar)
  901. 6.11109e+04 -2.56843e+04 2.99332e+02 -3.86817e+02 -5.16882e+00
  902. Constr. rmsd
  903. 1.65550e-05
  904.  
  905. Step Time Lambda
  906. 20500 41.00000 0.00000
  907.  
  908. Energies (kJ/mol)
  909. Angle Proper Dih. Ryckaert-Bell. LJ-14 Coulomb-14
  910. 2.71294e+04 5.22677e+01 1.96062e+03 2.57182e+03 1.56108e+03
  911. LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential
  912. -9.97881e+04 -1.37565e+04 -6.51959e+03 3.27307e+02 -8.64617e+04
  913. Kinetic En. Total Energy Temperature Pres. DC (bar) Pressure (bar)
  914. 6.11873e+04 -2.52744e+04 2.99706e+02 -3.87229e+02 5.84115e+01
  915. Constr. rmsd
  916. 1.80438e-05
  917.  
  918. Step Time Lambda
  919. 21000 42.00000 0.00000
  920.  
  921. Energies (kJ/mol)
  922. Angle Proper Dih. Ryckaert-Bell. LJ-14 Coulomb-14
  923. 2.72767e+04 5.31287e+01 2.09339e+03 2.55283e+03 1.55431e+03
  924. LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential
  925. -9.94187e+04 -1.37510e+04 -6.31175e+03 3.15762e+02 -8.56354e+04
  926. Kinetic En. Total Energy Temperature Pres. DC (bar) Pressure (bar)
  927. 6.11124e+04 -2.45230e+04 2.99340e+02 -3.86921e+02 1.24450e+02
  928. Constr. rmsd
  929. 1.82209e-05
  930.  
  931. Step Time Lambda
  932. 21500 43.00000 0.00000
  933.  
  934. Energies (kJ/mol)
  935. Angle Proper Dih. Ryckaert-Bell. LJ-14 Coulomb-14
  936. 2.72697e+04 5.56401e+01 2.02712e+03 2.54162e+03 1.56303e+03
  937. LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential
  938. -9.94611e+04 -1.37364e+04 -6.50034e+03 3.24483e+02 -8.59162e+04
  939. Kinetic En. Total Energy Temperature Pres. DC (bar) Pressure (bar)
  940. 6.17425e+04 -2.41737e+04 3.02426e+02 -3.86100e+02 2.82272e+00
  941. Constr. rmsd
  942. 1.63700e-05
  943.  
  944. Step Time Lambda
  945. 22000 44.00000 0.00000
  946.  
  947. Energies (kJ/mol)
  948. Angle Proper Dih. Ryckaert-Bell. LJ-14 Coulomb-14
  949. 2.72198e+04 5.30553e+01 2.00076e+03 2.56536e+03 1.56039e+03
  950. LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential
  951. -9.97397e+04 -1.37376e+04 -6.47043e+03 3.34042e+02 -8.62143e+04
  952. Kinetic En. Total Energy Temperature Pres. DC (bar) Pressure (bar)
  953. 6.12922e+04 -2.49221e+04 3.00220e+02 -3.86167e+02 2.56192e+00
  954. Constr. rmsd
  955. 1.66525e-05
  956.  
  957. Step Time Lambda
  958. 22500 45.00000 0.00000
  959.  
  960. Energies (kJ/mol)
  961. Angle Proper Dih. Ryckaert-Bell. LJ-14 Coulomb-14
  962. 2.75547e+04 5.55836e+01 2.06730e+03 2.56035e+03 1.55716e+03
  963. LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential
  964. -9.90823e+04 -1.37366e+04 -6.44495e+03 3.34222e+02 -8.51345e+04
  965. Kinetic En. Total Energy Temperature Pres. DC (bar) Pressure (bar)
  966. 6.15189e+04 -2.36156e+04 3.01331e+02 -3.86110e+02 7.96220e+01
  967. Constr. rmsd
  968. 1.65278e-05
  969.  
  970. Step Time Lambda
  971. 23000 46.00000 0.00000
  972.  
  973. Energies (kJ/mol)
  974. Angle Proper Dih. Ryckaert-Bell. LJ-14 Coulomb-14
  975. 2.71170e+04 5.07639e+01 1.99048e+03 2.53503e+03 1.56326e+03
  976. LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential
  977. -9.96532e+04 -1.37290e+04 -6.50100e+03 3.27901e+02 -8.62987e+04
  978. Kinetic En. Total Energy Temperature Pres. DC (bar) Pressure (bar)
  979. 6.15278e+04 -2.47709e+04 3.01374e+02 -3.85684e+02 -8.26294e+01
  980. Constr. rmsd
  981. 1.76146e-05
  982.  
  983. Step Time Lambda
  984. 23500 47.00000 0.00000
  985.  
  986. Energies (kJ/mol)
  987. Angle Proper Dih. Ryckaert-Bell. LJ-14 Coulomb-14
  988. 2.71488e+04 6.00080e+01 2.07280e+03 2.56733e+03 1.55376e+03
  989. LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential
  990. -9.95542e+04 -1.37373e+04 -6.63425e+03 3.14421e+02 -8.62086e+04
  991. Kinetic En. Total Energy Temperature Pres. DC (bar) Pressure (bar)
  992. 6.10033e+04 -2.52053e+04 2.98805e+02 -3.86151e+02 1.01620e+02
  993. Constr. rmsd
  994. 1.68900e-05
  995.  
  996. Step Time Lambda
  997. 24000 48.00000 0.00000
  998.  
  999. Energies (kJ/mol)
  1000. Angle Proper Dih. Ryckaert-Bell. LJ-14 Coulomb-14
  1001. 2.72689e+04 5.58729e+01 2.05640e+03 2.54405e+03 1.54779e+03
  1002. LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential
  1003. -9.93820e+04 -1.37353e+04 -6.46633e+03 3.00916e+02 -8.58097e+04
  1004. Kinetic En. Total Energy Temperature Pres. DC (bar) Pressure (bar)
  1005. 6.00154e+04 -2.57943e+04 2.93966e+02 -3.86037e+02 6.05094e+01
  1006. Constr. rmsd
  1007. 1.77413e-05
  1008.  
  1009. Step Time Lambda
  1010. 24500 49.00000 0.00000
  1011.  
  1012. Energies (kJ/mol)
  1013. Angle Proper Dih. Ryckaert-Bell. LJ-14 Coulomb-14
  1014. 2.70993e+04 4.98939e+01 2.03662e+03 2.50693e+03 1.56444e+03
  1015. LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential
  1016. -9.97422e+04 -1.37328e+04 -6.60888e+03 3.17888e+02 -8.65088e+04
  1017. Kinetic En. Total Energy Temperature Pres. DC (bar) Pressure (bar)
  1018. 6.14125e+04 -2.50963e+04 3.00809e+02 -3.85900e+02 -4.28470e+01
  1019. Constr. rmsd
  1020. 1.84643e-05
  1021.  
  1022. Step Time Lambda
  1023. 25000 50.00000 0.00000
  1024.  
  1025. Energies (kJ/mol)
  1026. Angle Proper Dih. Ryckaert-Bell. LJ-14 Coulomb-14
  1027. 2.73618e+04 5.18943e+01 2.10191e+03 2.56979e+03 1.56600e+03
  1028. LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential
  1029. -9.99056e+04 -1.37370e+04 -6.44996e+03 3.37661e+02 -8.61035e+04
  1030. Kinetic En. Total Energy Temperature Pres. DC (bar) Pressure (bar)
  1031. 6.07586e+04 -2.53449e+04 2.97607e+02 -3.86135e+02 7.09234e+01
  1032. Constr. rmsd
  1033. 1.70128e-05
  1034.  
  1035. Step Time Lambda
  1036. 25500 51.00000 0.00000
  1037.  
  1038. Energies (kJ/mol)
  1039. Angle Proper Dih. Ryckaert-Bell. LJ-14 Coulomb-14
  1040. 2.71981e+04 5.18674e+01 2.10550e+03 2.57098e+03 1.54938e+03
  1041. LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential
  1042. -9.98056e+04 -1.37412e+04 -6.50199e+03 3.18742e+02 -8.62542e+04
  1043. Kinetic En. Total Energy Temperature Pres. DC (bar) Pressure (bar)
  1044. 6.08835e+04 -2.53707e+04 2.98218e+02 -3.86370e+02 -4.58881e+01
  1045. Constr. rmsd
  1046. 1.75722e-05
  1047.  
  1048. Step Time Lambda
  1049. 26000 52.00000 0.00000
  1050.  
  1051. Energies (kJ/mol)
  1052. Angle Proper Dih. Ryckaert-Bell. LJ-14 Coulomb-14
  1053. 2.67411e+04 5.39164e+01 2.02219e+03 2.58003e+03 1.55838e+03
  1054. LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential
  1055. -9.96182e+04 -1.37574e+04 -6.42376e+03 3.02507e+02 -8.65413e+04
  1056. Kinetic En. Total Energy Temperature Pres. DC (bar) Pressure (bar)
  1057. 6.10424e+04 -2.54989e+04 2.98997e+02 -3.87279e+02 8.15555e+00
  1058. Constr. rmsd
  1059. 1.61157e-05
  1060.  
  1061. Step Time Lambda
  1062. 26500 53.00000 0.00000
  1063.  
  1064. Energies (kJ/mol)
  1065. Angle Proper Dih. Ryckaert-Bell. LJ-14 Coulomb-14
  1066. 2.68266e+04 5.33813e+01 2.01770e+03 2.57399e+03 1.55125e+03
  1067. LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential
  1068. -9.94657e+04 -1.37518e+04 -6.57009e+03 3.06862e+02 -8.64578e+04
  1069. Kinetic En. Total Energy Temperature Pres. DC (bar) Pressure (bar)
  1070. 6.13597e+04 -2.50982e+04 3.00551e+02 -3.86962e+02 6.55755e+01
  1071. Constr. rmsd
  1072. 1.69997e-05
  1073.  
  1074. Step Time Lambda
  1075. 27000 54.00000 0.00000
  1076.  
  1077. Energies (kJ/mol)
  1078. Angle Proper Dih. Ryckaert-Bell. LJ-14 Coulomb-14
  1079. 2.67521e+04 5.07414e+01 1.95944e+03 2.54589e+03 1.54949e+03
  1080. LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential
  1081. -9.94411e+04 -1.37447e+04 -6.50443e+03 3.16737e+02 -8.65159e+04
  1082. Kinetic En. Total Energy Temperature Pres. DC (bar) Pressure (bar)
  1083. 6.08992e+04 -2.56168e+04 2.98295e+02 -3.86568e+02 4.22594e+01
  1084. Constr. rmsd
  1085. 1.72119e-05
  1086.  
  1087. Step Time Lambda
  1088. 27500 55.00000 0.00000
  1089.  
  1090. Energies (kJ/mol)
  1091. Angle Proper Dih. Ryckaert-Bell. LJ-14 Coulomb-14
  1092. 2.73016e+04 4.64134e+01 2.01106e+03 2.57118e+03 1.55797e+03
  1093. LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential
  1094. -9.96357e+04 -1.37353e+04 -6.63128e+03 3.12710e+02 -8.62013e+04
  1095. Kinetic En. Total Energy Temperature Pres. DC (bar) Pressure (bar)
  1096. 6.21939e+04 -2.40074e+04 3.04637e+02 -3.86037e+02 -2.01241e+01
  1097. Constr. rmsd
  1098. 1.80151e-05
  1099.  
  1100. Step Time Lambda
  1101. 28000 56.00000 0.00000
  1102.  
  1103. Energies (kJ/mol)
  1104. Angle Proper Dih. Ryckaert-Bell. LJ-14 Coulomb-14
  1105. 2.74350e+04 4.87504e+01 2.03882e+03 2.54963e+03 1.55115e+03
  1106. LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential
  1107. -9.95068e+04 -1.37406e+04 -6.65279e+03 3.25153e+02 -8.59517e+04
  1108. Kinetic En. Total Energy Temperature Pres. DC (bar) Pressure (bar)
  1109. 6.14906e+04 -2.44611e+04 3.01192e+02 -3.86335e+02 -8.69582e+01
  1110. Constr. rmsd
  1111. 1.87481e-05
  1112.  
  1113. Step Time Lambda
  1114. 28500 57.00000 0.00000
  1115.  
  1116. Energies (kJ/mol)
  1117. Angle Proper Dih. Ryckaert-Bell. LJ-14 Coulomb-14
  1118. 2.76938e+04 4.73199e+01 2.03355e+03 2.56275e+03 1.55753e+03
  1119. LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential
  1120. -9.97904e+04 -1.37345e+04 -6.51879e+03 3.14375e+02 -8.58343e+04
  1121. Kinetic En. Total Energy Temperature Pres. DC (bar) Pressure (bar)
  1122. 6.14699e+04 -2.43644e+04 3.01091e+02 -3.85992e+02 -7.39071e+01
  1123. Constr. rmsd
  1124. 1.72279e-05
  1125.  
  1126. Step Time Lambda
  1127. 29000 58.00000 0.00000
  1128.  
  1129. Energies (kJ/mol)
  1130. Angle Proper Dih. Ryckaert-Bell. LJ-14 Coulomb-14
  1131. 2.73413e+04 4.70663e+01 1.99274e+03 2.56787e+03 1.55102e+03
  1132. LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential
  1133. -9.93571e+04 -1.37387e+04 -6.47472e+03 3.11660e+02 -8.57590e+04
  1134. Kinetic En. Total Energy Temperature Pres. DC (bar) Pressure (bar)
  1135. 6.12959e+04 -2.44630e+04 3.00238e+02 -3.86232e+02 1.78806e+01
  1136. Constr. rmsd
  1137. 1.75186e-05
  1138.  
  1139. Step Time Lambda
  1140. 29500 59.00000 0.00000
  1141.  
  1142. Energies (kJ/mol)
  1143. Angle Proper Dih. Ryckaert-Bell. LJ-14 Coulomb-14
  1144. 2.72675e+04 5.30729e+01 2.06151e+03 2.53797e+03 1.54971e+03
  1145. LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential
  1146. -9.96611e+04 -1.37443e+04 -6.39943e+03 3.16030e+02 -8.60190e+04
  1147. Kinetic En. Total Energy Temperature Pres. DC (bar) Pressure (bar)
  1148. 6.07478e+04 -2.52712e+04 2.97554e+02 -3.86543e+02 -6.46515e+01
  1149. Constr. rmsd
  1150. 1.72534e-05
  1151.  
  1152. Step Time Lambda
  1153. 30000 60.00000 0.00000
  1154.  
  1155. Energies (kJ/mol)
  1156. Angle Proper Dih. Ryckaert-Bell. LJ-14 Coulomb-14
  1157. 2.73394e+04 5.47302e+01 2.00536e+03 2.58100e+03 1.54834e+03
  1158. LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential
  1159. -9.93759e+04 -1.37361e+04 -6.51537e+03 2.92365e+02 -8.58061e+04
  1160. Kinetic En. Total Energy Temperature Pres. DC (bar) Pressure (bar)
  1161. 6.10655e+04 -2.47406e+04 2.99110e+02 -3.86083e+02 -2.24699e+01
  1162. Constr. rmsd
  1163. 1.71495e-05
  1164.  
  1165. Step Time Lambda
  1166. 30500 61.00000 0.00000
  1167.  
  1168. Energies (kJ/mol)
  1169. Angle Proper Dih. Ryckaert-Bell. LJ-14 Coulomb-14
  1170. 2.70870e+04 4.31229e+01 2.00341e+03 2.54841e+03 1.55640e+03
  1171. LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential
  1172. -9.98038e+04 -1.37347e+04 -6.38501e+03 2.91157e+02 -8.63939e+04
  1173. Kinetic En. Total Energy Temperature Pres. DC (bar) Pressure (bar)
  1174. 6.11921e+04 -2.52018e+04 2.99730e+02 -3.86002e+02 -1.84415e+02
  1175. Constr. rmsd
  1176. 1.71632e-05
  1177.  
  1178. Step Time Lambda
  1179. 31000 62.00000 0.00000
  1180.  
  1181. Energies (kJ/mol)
  1182. Angle Proper Dih. Ryckaert-Bell. LJ-14 Coulomb-14
  1183. 2.72598e+04 5.98777e+01 2.10191e+03 2.53218e+03 1.56065e+03
  1184. LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential
  1185. -9.91950e+04 -1.37259e+04 -6.51231e+03 3.02996e+02 -8.56158e+04
  1186. Kinetic En. Total Energy Temperature Pres. DC (bar) Pressure (bar)
  1187. 6.10921e+04 -2.45237e+04 2.99240e+02 -3.85512e+02 6.55194e+01
  1188. Constr. rmsd
  1189. 1.75807e-05
  1190.  
  1191. Step Time Lambda
  1192. 31500 63.00000 0.00000
  1193.  
  1194. Energies (kJ/mol)
  1195. Angle Proper Dih. Ryckaert-Bell. LJ-14 Coulomb-14
  1196. 2.73457e+04 5.82797e+01 2.12730e+03 2.53158e+03 1.55715e+03
  1197. LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential
  1198. -9.95032e+04 -1.37384e+04 -6.49754e+03 3.01201e+02 -8.58179e+04
  1199. Kinetic En. Total Energy Temperature Pres. DC (bar) Pressure (bar)
  1200. 6.12415e+04 -2.45763e+04 2.99972e+02 -3.86214e+02 4.36725e+01
  1201. Constr. rmsd
  1202. 1.57324e-05
  1203.  
  1204.  
  1205.  
  1206. Step Time Lambda
  1207. 975000 1950.00000 0.00000
  1208.  
  1209. Energies (kJ/mol)
  1210. Angle Proper Dih. Ryckaert-Bell. LJ-14 Coulomb-14
  1211. 2.70227e+04 5.78675e+01 2.05583e+03 2.55707e+03 1.56501e+03
  1212. LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential
  1213. -9.93945e+04 -1.37093e+04 -6.64297e+03 3.02113e+02 -8.61862e+04
  1214. Kinetic En. Total Energy Temperature Pres. DC (bar) Pressure (bar)
  1215. 6.08160e+04 -2.53702e+04 2.97888e+02 -3.84585e+02 -1.04386e+02
  1216. Constr. rmsd
  1217. 1.71746e-05
  1218.  
  1219. Step Time Lambda
  1220. 975500 1951.00000 0.00000
  1221.  
  1222. Energies (kJ/mol)
  1223. Angle Proper Dih. Ryckaert-Bell. LJ-14 Coulomb-14
  1224. 2.72037e+04 5.81728e+01 2.02433e+03 2.54131e+03 1.56511e+03
  1225. LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential
  1226. -9.91929e+04 -1.37188e+04 -6.72312e+03 2.94886e+02 -8.59473e+04
  1227. Kinetic En. Total Energy Temperature Pres. DC (bar) Pressure (bar)
  1228. 6.04970e+04 -2.54503e+04 2.96325e+02 -3.85115e+02 -3.79892e+00
  1229. Constr. rmsd
  1230. 1.78188e-05
  1231.  
  1232. Step Time Lambda
  1233. 976000 1952.00000 0.00000
  1234.  
  1235. Energies (kJ/mol)
  1236. Angle Proper Dih. Ryckaert-Bell. LJ-14 Coulomb-14
  1237. 2.69065e+04 5.45175e+01 2.02003e+03 2.56335e+03 1.56116e+03
  1238. LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential
  1239. -9.91398e+04 -1.37180e+04 -6.62965e+03 3.10089e+02 -8.60718e+04
  1240. Kinetic En. Total Energy Temperature Pres. DC (bar) Pressure (bar)
  1241. 6.18478e+04 -2.42239e+04 3.02942e+02 -3.85068e+02 7.36328e+01
  1242. Constr. rmsd
  1243. 1.85249e-05
  1244.  
  1245. Step Time Lambda
  1246. 976500 1953.00000 0.00000
  1247.  
  1248. Energies (kJ/mol)
  1249. Angle Proper Dih. Ryckaert-Bell. LJ-14 Coulomb-14
  1250. 2.69685e+04 5.42813e+01 1.99761e+03 2.56856e+03 1.57018e+03
  1251. LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential
  1252. -9.96030e+04 -1.37224e+04 -6.57439e+03 3.20118e+02 -8.64205e+04
  1253. Kinetic En. Total Energy Temperature Pres. DC (bar) Pressure (bar)
  1254. 6.09557e+04 -2.54648e+04 2.98572e+02 -3.85315e+02 3.47927e+01
  1255. Constr. rmsd
  1256. 1.73476e-05
  1257.  
  1258. Step Time Lambda
  1259. 977000 1954.00000 0.00000
  1260.  
  1261. Energies (kJ/mol)
  1262. Angle Proper Dih. Ryckaert-Bell. LJ-14 Coulomb-14
  1263. 2.66270e+04 4.89206e+01 1.96353e+03 2.57230e+03 1.56784e+03
  1264. LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential
  1265. -9.96588e+04 -1.37212e+04 -6.63716e+03 2.90909e+02 -8.69467e+04
  1266. Kinetic En. Total Energy Temperature Pres. DC (bar) Pressure (bar)
  1267. 6.16858e+04 -2.52609e+04 3.02148e+02 -3.85247e+02 -2.75905e+01
  1268. Constr. rmsd
  1269. 1.73104e-05
  1270.  
  1271. Step Time Lambda
  1272. 977500 1955.00000 0.00000
  1273.  
  1274. Energies (kJ/mol)
  1275. Angle Proper Dih. Ryckaert-Bell. LJ-14 Coulomb-14
  1276. 2.72283e+04 5.36974e+01 2.00781e+03 2.56119e+03 1.56769e+03
  1277. LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential
  1278. -9.96506e+04 -1.37212e+04 -6.53225e+03 3.03337e+02 -8.61821e+04
  1279. Kinetic En. Total Energy Temperature Pres. DC (bar) Pressure (bar)
  1280. 6.13895e+04 -2.47926e+04 3.00697e+02 -3.85251e+02 -3.34533e+01
  1281. Constr. rmsd
  1282. 1.72283e-05
  1283.  
  1284. Step Time Lambda
  1285. 978000 1956.00000 0.00000
  1286.  
  1287. Energies (kJ/mol)
  1288. Angle Proper Dih. Ryckaert-Bell. LJ-14 Coulomb-14
  1289. 2.70593e+04 5.55780e+01 1.95924e+03 2.55628e+03 1.57511e+03
  1290. LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential
  1291. -9.95707e+04 -1.37272e+04 -6.54476e+03 3.14309e+02 -8.63229e+04
  1292. Kinetic En. Total Energy Temperature Pres. DC (bar) Pressure (bar)
  1293. 6.14024e+04 -2.49205e+04 3.00760e+02 -3.85585e+02 -4.71113e+01
  1294. Constr. rmsd
  1295. 1.76297e-05
  1296.  
  1297. Step Time Lambda
  1298. 978500 1957.00000 0.00000
  1299.  
  1300. Energies (kJ/mol)
  1301. Angle Proper Dih. Ryckaert-Bell. LJ-14 Coulomb-14
  1302. 2.71022e+04 5.22799e+01 2.07570e+03 2.53954e+03 1.56619e+03
  1303. LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential
  1304. -9.99295e+04 -1.37307e+04 -6.60262e+03 3.17676e+02 -8.66093e+04
  1305. Kinetic En. Total Energy Temperature Pres. DC (bar) Pressure (bar)
  1306. 6.12218e+04 -2.53874e+04 2.99876e+02 -3.85779e+02 -1.12885e+02
  1307. Constr. rmsd
  1308. 1.83636e-05
  1309.  
  1310. Step Time Lambda
  1311. 979000 1958.00000 0.00000
  1312.  
  1313. Energies (kJ/mol)
  1314. Angle Proper Dih. Ryckaert-Bell. LJ-14 Coulomb-14
  1315. 2.72473e+04 5.93361e+01 2.07063e+03 2.57358e+03 1.57148e+03
  1316. LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential
  1317. -9.93461e+04 -1.37283e+04 -6.59751e+03 3.10491e+02 -8.58391e+04
  1318. Kinetic En. Total Energy Temperature Pres. DC (bar) Pressure (bar)
  1319. 6.14674e+04 -2.43717e+04 3.01079e+02 -3.85647e+02 1.36341e+02
  1320. Constr. rmsd
  1321. 1.63819e-05
  1322.  
  1323. Step Time Lambda
  1324. 979500 1959.00000 0.00000
  1325.  
  1326. Energies (kJ/mol)
  1327. Angle Proper Dih. Ryckaert-Bell. LJ-14 Coulomb-14
  1328. 2.64297e+04 5.65344e+01 2.02814e+03 2.57745e+03 1.57181e+03
  1329. LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential
  1330. -9.95770e+04 -1.37259e+04 -6.58752e+03 2.94727e+02 -8.69320e+04
  1331. Kinetic En. Total Energy Temperature Pres. DC (bar) Pressure (bar)
  1332. 6.12771e+04 -2.56549e+04 3.00146e+02 -3.85512e+02 -1.91604e+01
  1333. Constr. rmsd
  1334. 1.55762e-05
  1335.  
  1336. Step Time Lambda
  1337. 980000 1960.00000 0.00000
  1338.  
  1339. Energies (kJ/mol)
  1340. Angle Proper Dih. Ryckaert-Bell. LJ-14 Coulomb-14
  1341. 2.72896e+04 6.17638e+01 2.00889e+03 2.56617e+03 1.56662e+03
  1342. LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential
  1343. -9.93833e+04 -1.37273e+04 -6.63508e+03 3.29948e+02 -8.59227e+04
  1344. Kinetic En. Total Energy Temperature Pres. DC (bar) Pressure (bar)
  1345. 6.12516e+04 -2.46711e+04 3.00021e+02 -3.85590e+02 3.90332e+00
  1346. Constr. rmsd
  1347. 1.72236e-05
  1348.  
  1349. Step Time Lambda
  1350. 980500 1961.00000 0.00000
  1351.  
  1352. Energies (kJ/mol)
  1353. Angle Proper Dih. Ryckaert-Bell. LJ-14 Coulomb-14
  1354. 2.73693e+04 5.51493e+01 2.05680e+03 2.57431e+03 1.56985e+03
  1355. LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential
  1356. -9.93775e+04 -1.37293e+04 -6.58292e+03 3.23714e+02 -8.57406e+04
  1357. Kinetic En. Total Energy Temperature Pres. DC (bar) Pressure (bar)
  1358. 6.07521e+04 -2.49885e+04 2.97575e+02 -3.85705e+02 2.91173e+01
  1359. Constr. rmsd
  1360. 1.68905e-05
  1361.  
  1362. Step Time Lambda
  1363. 981000 1962.00000 0.00000
  1364.  
  1365. Energies (kJ/mol)
  1366. Angle Proper Dih. Ryckaert-Bell. LJ-14 Coulomb-14
  1367. 2.66409e+04 5.57176e+01 2.03095e+03 2.56298e+03 1.56494e+03
  1368. LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential
  1369. -9.94819e+04 -1.37190e+04 -6.54992e+03 2.92321e+02 -8.66029e+04
  1370. Kinetic En. Total Energy Temperature Pres. DC (bar) Pressure (bar)
  1371. 6.18353e+04 -2.47676e+04 3.02881e+02 -3.85123e+02 8.50769e+00
  1372. Constr. rmsd
  1373. 1.71455e-05
  1374.  
  1375. Step Time Lambda
  1376. 981500 1963.00000 0.00000
  1377.  
  1378. Energies (kJ/mol)
  1379. Angle Proper Dih. Ryckaert-Bell. LJ-14 Coulomb-14
  1380. 2.73751e+04 6.96335e+01 2.07762e+03 2.58443e+03 1.57088e+03
  1381. LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential
  1382. -9.93584e+04 -1.37149e+04 -6.63943e+03 2.91305e+02 -8.57438e+04
  1383. Kinetic En. Total Energy Temperature Pres. DC (bar) Pressure (bar)
  1384. 6.16055e+04 -2.41383e+04 3.01755e+02 -3.84897e+02 8.49352e+01
  1385. Constr. rmsd
  1386. 1.63798e-05
  1387.  
  1388. Step Time Lambda
  1389. 982000 1964.00000 0.00000
  1390.  
  1391. Energies (kJ/mol)
  1392. Angle Proper Dih. Ryckaert-Bell. LJ-14 Coulomb-14
  1393. 2.72086e+04 6.67590e+01 2.06271e+03 2.60206e+03 1.56852e+03
  1394. LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential
  1395. -9.93155e+04 -1.37072e+04 -6.70756e+03 3.08928e+02 -8.59127e+04
  1396. Kinetic En. Total Energy Temperature Pres. DC (bar) Pressure (bar)
  1397. 6.12523e+04 -2.46604e+04 3.00025e+02 -3.84468e+02 1.26769e+01
  1398. Constr. rmsd
  1399. 1.59349e-05
  1400.  
  1401. Step Time Lambda
  1402. 982500 1965.00000 0.00000
  1403.  
  1404. Energies (kJ/mol)
  1405. Angle Proper Dih. Ryckaert-Bell. LJ-14 Coulomb-14
  1406. 2.67963e+04 6.13297e+01 2.07418e+03 2.55941e+03 1.55477e+03
  1407. LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential
  1408. -9.92158e+04 -1.37103e+04 -6.69833e+03 2.96270e+02 -8.62820e+04
  1409. Kinetic En. Total Energy Temperature Pres. DC (bar) Pressure (bar)
  1410. 6.07970e+04 -2.54851e+04 2.97794e+02 -3.84636e+02 7.38281e+01
  1411. Constr. rmsd
  1412. 1.72649e-05
  1413.  
  1414. Step Time Lambda
  1415. 983000 1966.00000 0.00000
  1416.  
  1417. Energies (kJ/mol)
  1418. Angle Proper Dih. Ryckaert-Bell. LJ-14 Coulomb-14
  1419. 2.68047e+04 6.09702e+01 2.02996e+03 2.58944e+03 1.57587e+03
  1420. LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential
  1421. -9.97992e+04 -1.37051e+04 -6.51535e+03 3.00733e+02 -8.66580e+04
  1422. Kinetic En. Total Energy Temperature Pres. DC (bar) Pressure (bar)
  1423. 6.14568e+04 -2.52012e+04 3.01026e+02 -3.84349e+02 -6.27311e+01
  1424. Constr. rmsd
  1425. 1.84473e-05
  1426.  
  1427. Step Time Lambda
  1428. 983500 1967.00000 0.00000
  1429.  
  1430. Energies (kJ/mol)
  1431. Angle Proper Dih. Ryckaert-Bell. LJ-14 Coulomb-14
  1432. 2.66046e+04 5.25103e+01 2.02160e+03 2.55774e+03 1.56191e+03
  1433. LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential
  1434. -9.91238e+04 -1.37029e+04 -6.73142e+03 3.20742e+02 -8.64390e+04
  1435. Kinetic En. Total Energy Temperature Pres. DC (bar) Pressure (bar)
  1436. 6.16745e+04 -2.47645e+04 3.02093e+02 -3.84225e+02 5.88779e+01
  1437. Constr. rmsd
  1438. 1.70618e-05
  1439.  
  1440. Step Time Lambda
  1441. 984000 1968.00000 0.00000
  1442.  
  1443. Energies (kJ/mol)
  1444. Angle Proper Dih. Ryckaert-Bell. LJ-14 Coulomb-14
  1445. 2.68316e+04 6.80016e+01 2.02373e+03 2.57137e+03 1.56782e+03
  1446. LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential
  1447. -9.90479e+04 -1.37031e+04 -6.61482e+03 2.94959e+02 -8.60083e+04
  1448. Kinetic En. Total Energy Temperature Pres. DC (bar) Pressure (bar)
  1449. 6.10821e+04 -2.49262e+04 2.99191e+02 -3.84235e+02 1.13497e+02
  1450. Constr. rmsd
  1451. 1.68483e-05
  1452.  
  1453. Step Time Lambda
  1454. 984500 1969.00000 0.00000
  1455.  
  1456. Energies (kJ/mol)
  1457. Angle Proper Dih. Ryckaert-Bell. LJ-14 Coulomb-14
  1458. 2.70826e+04 5.87639e+01 1.99636e+03 2.58692e+03 1.56905e+03
  1459. LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential
  1460. -9.87587e+04 -1.36924e+04 -6.53723e+03 3.21297e+02 -8.53734e+04
  1461. Kinetic En. Total Energy Temperature Pres. DC (bar) Pressure (bar)
  1462. 6.09414e+04 -2.44319e+04 2.98502e+02 -3.83641e+02 1.73793e+02
  1463. Constr. rmsd
  1464. 1.56602e-05
  1465.  
  1466. Step Time Lambda
  1467. 985000 1970.00000 0.00000
  1468.  
  1469. Energies (kJ/mol)
  1470. Angle Proper Dih. Ryckaert-Bell. LJ-14 Coulomb-14
  1471. 2.72189e+04 6.19967e+01 2.03349e+03 2.57822e+03 1.56859e+03
  1472. LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential
  1473. -9.92715e+04 -1.36993e+04 -6.56866e+03 3.29680e+02 -8.57486e+04
  1474. Kinetic En. Total Energy Temperature Pres. DC (bar) Pressure (bar)
  1475. 6.09607e+04 -2.47879e+04 2.98596e+02 -3.84025e+02 3.20999e+01
  1476. Constr. rmsd
  1477. 1.69022e-05
  1478.  
  1479. Step Time Lambda
  1480. 985500 1971.00000 0.00000
  1481.  
  1482. Energies (kJ/mol)
  1483. Angle Proper Dih. Ryckaert-Bell. LJ-14 Coulomb-14
  1484. 2.69163e+04 5.90931e+01 2.00309e+03 2.58235e+03 1.54965e+03
  1485. LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential
  1486. -9.92315e+04 -1.36975e+04 -6.69724e+03 2.81273e+02 -8.62344e+04
  1487. Kinetic En. Total Energy Temperature Pres. DC (bar) Pressure (bar)
  1488. 6.13778e+04 -2.48566e+04 3.00640e+02 -3.83923e+02 2.11262e+01
  1489. Constr. rmsd
  1490. 1.73510e-05
  1491.  
  1492. Step Time Lambda
  1493. 986000 1972.00000 0.00000
  1494.  
  1495. Energies (kJ/mol)
  1496. Angle Proper Dih. Ryckaert-Bell. LJ-14 Coulomb-14
  1497. 2.69929e+04 6.50672e+01 2.03553e+03 2.55969e+03 1.55317e+03
  1498. LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential
  1499. -9.90504e+04 -1.36907e+04 -6.68976e+03 2.92347e+02 -8.59321e+04
  1500. Kinetic En. Total Energy Temperature Pres. DC (bar) Pressure (bar)
  1501. 6.11576e+04 -2.47746e+04 2.99561e+02 -3.83542e+02 8.77213e+01
  1502. Constr. rmsd
  1503. 1.54160e-05
  1504.  
  1505. Step Time Lambda
  1506. 986500 1973.00000 0.00000
  1507.  
  1508. Energies (kJ/mol)
  1509. Angle Proper Dih. Ryckaert-Bell. LJ-14 Coulomb-14
  1510. 2.71065e+04 5.59946e+01 2.06430e+03 2.57061e+03 1.57100e+03
  1511. LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential
  1512. -9.92758e+04 -1.36905e+04 -6.58692e+03 2.82386e+02 -8.59024e+04
  1513. Kinetic En. Total Energy Temperature Pres. DC (bar) Pressure (bar)
  1514. 6.18939e+04 -2.40085e+04 3.03167e+02 -3.83530e+02 -1.85262e+01
  1515. Constr. rmsd
  1516. 1.58252e-05
  1517.  
  1518. Step Time Lambda
  1519. 987000 1974.00000 0.00000
  1520.  
  1521. Energies (kJ/mol)
  1522. Angle Proper Dih. Ryckaert-Bell. LJ-14 Coulomb-14
  1523. 2.66839e+04 5.30807e+01 2.01175e+03 2.56738e+03 1.56814e+03
  1524. LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential
  1525. -9.95171e+04 -1.36964e+04 -6.49587e+03 2.96554e+02 -8.65286e+04
  1526. Kinetic En. Total Energy Temperature Pres. DC (bar) Pressure (bar)
  1527. 6.10870e+04 -2.54416e+04 2.99215e+02 -3.83859e+02 -1.10955e+02
  1528. Constr. rmsd
  1529. 1.76731e-05
  1530.  
  1531. Step Time Lambda
  1532. 987500 1975.00000 0.00000
  1533.  
  1534. Energies (kJ/mol)
  1535. Angle Proper Dih. Ryckaert-Bell. LJ-14 Coulomb-14
  1536. 2.66756e+04 5.98614e+01 2.07794e+03 2.54004e+03 1.56961e+03
  1537. LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential
  1538. -9.93169e+04 -1.37047e+04 -6.60175e+03 2.93868e+02 -8.64065e+04
  1539. Kinetic En. Total Energy Temperature Pres. DC (bar) Pressure (bar)
  1540. 6.10883e+04 -2.53182e+04 2.99221e+02 -3.84327e+02 -2.18235e+01
  1541. Constr. rmsd
  1542. 1.62315e-05
  1543.  
  1544. Step Time Lambda
  1545. 988000 1976.00000 0.00000
  1546.  
  1547. Energies (kJ/mol)
  1548. Angle Proper Dih. Ryckaert-Bell. LJ-14 Coulomb-14
  1549. 2.67051e+04 5.77382e+01 2.06183e+03 2.56688e+03 1.56404e+03
  1550. LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential
  1551. -9.93154e+04 -1.37036e+04 -6.67409e+03 3.09957e+02 -8.64276e+04
  1552. Kinetic En. Total Energy Temperature Pres. DC (bar) Pressure (bar)
  1553. 6.11945e+04 -2.52330e+04 2.99742e+02 -3.84266e+02 -4.31473e+01
  1554. Constr. rmsd
  1555. 1.73871e-05
  1556.  
  1557. Step Time Lambda
  1558. 988500 1977.00000 0.00000
  1559.  
  1560. Energies (kJ/mol)
  1561. Angle Proper Dih. Ryckaert-Bell. LJ-14 Coulomb-14
  1562. 2.69602e+04 5.25186e+01 1.93696e+03 2.56461e+03 1.57009e+03
  1563. LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential
  1564. -9.91674e+04 -1.37042e+04 -6.70065e+03 3.02745e+02 -8.61850e+04
  1565. Kinetic En. Total Energy Temperature Pres. DC (bar) Pressure (bar)
  1566. 6.10340e+04 -2.51510e+04 2.98955e+02 -3.84295e+02 4.14581e+01
  1567. Constr. rmsd
  1568. 1.65242e-05
  1569.  
  1570. Step Time Lambda
  1571. 989000 1978.00000 0.00000
  1572.  
  1573. Energies (kJ/mol)
  1574. Angle Proper Dih. Ryckaert-Bell. LJ-14 Coulomb-14
  1575. 2.67581e+04 5.81401e+01 2.02982e+03 2.55959e+03 1.57510e+03
  1576. LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential
  1577. -9.95208e+04 -1.37004e+04 -6.60778e+03 3.06761e+02 -8.65414e+04
  1578. Kinetic En. Total Energy Temperature Pres. DC (bar) Pressure (bar)
  1579. 6.14843e+04 -2.50571e+04 3.01161e+02 -3.84088e+02 -4.05788e+01
  1580. Constr. rmsd
  1581. 1.70592e-05
  1582.  
  1583. Step Time Lambda
  1584. 989500 1979.00000 0.00000
  1585.  
  1586. Energies (kJ/mol)
  1587. Angle Proper Dih. Ryckaert-Bell. LJ-14 Coulomb-14
  1588. 2.69834e+04 6.54632e+01 2.09895e+03 2.58667e+03 1.56724e+03
  1589. LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential
  1590. -9.91478e+04 -1.37099e+04 -6.57621e+03 2.98363e+02 -8.58338e+04
  1591. Kinetic En. Total Energy Temperature Pres. DC (bar) Pressure (bar)
  1592. 6.18469e+04 -2.39870e+04 3.02937e+02 -3.84614e+02 1.44654e+02
  1593. Constr. rmsd
  1594. 1.51231e-05
  1595.  
  1596. Step Time Lambda
  1597. 990000 1980.00000 0.00000
  1598.  
  1599. Energies (kJ/mol)
  1600. Angle Proper Dih. Ryckaert-Bell. LJ-14 Coulomb-14
  1601. 2.67868e+04 5.19339e+01 2.05683e+03 2.53343e+03 1.57202e+03
  1602. LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential
  1603. -9.94751e+04 -1.37100e+04 -6.70629e+03 2.96333e+02 -8.65940e+04
  1604. Kinetic En. Total Energy Temperature Pres. DC (bar) Pressure (bar)
  1605. 6.11948e+04 -2.53993e+04 2.99743e+02 -3.84619e+02 1.95481e+01
  1606. Constr. rmsd
  1607. 1.81942e-05
  1608.  
  1609. Step Time Lambda
  1610. 990500 1981.00000 0.00000
  1611.  
  1612. Energies (kJ/mol)
  1613. Angle Proper Dih. Ryckaert-Bell. LJ-14 Coulomb-14
  1614. 2.68962e+04 6.01636e+01 2.10944e+03 2.55839e+03 1.57002e+03
  1615. LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential
  1616. -9.91797e+04 -1.37191e+04 -6.62449e+03 2.93338e+02 -8.60357e+04
  1617. Kinetic En. Total Energy Temperature Pres. DC (bar) Pressure (bar)
  1618. 6.15310e+04 -2.45046e+04 3.01390e+02 -3.85129e+02 8.28599e+01
  1619. Constr. rmsd
  1620. 1.61051e-05
  1621.  
  1622. Step Time Lambda
  1623. 991000 1982.00000 0.00000
  1624.  
  1625. Energies (kJ/mol)
  1626. Angle Proper Dih. Ryckaert-Bell. LJ-14 Coulomb-14
  1627. 2.69734e+04 5.52132e+01 2.04842e+03 2.55022e+03 1.56754e+03
  1628. LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential
  1629. -9.92048e+04 -1.37090e+04 -6.68583e+03 2.99630e+02 -8.61053e+04
  1630. Kinetic En. Total Energy Temperature Pres. DC (bar) Pressure (bar)
  1631. 6.09771e+04 -2.51282e+04 2.98677e+02 -3.84567e+02 7.07263e+01
  1632. Constr. rmsd
  1633. 1.67585e-05
  1634.  
  1635. Step Time Lambda
  1636. 991500 1983.00000 0.00000
  1637.  
  1638. Energies (kJ/mol)
  1639. Angle Proper Dih. Ryckaert-Bell. LJ-14 Coulomb-14
  1640. 2.67804e+04 5.82446e+01 2.02130e+03 2.55739e+03 1.56308e+03
  1641. LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential
  1642. -9.92795e+04 -1.37090e+04 -6.73518e+03 3.03091e+02 -8.64401e+04
  1643. Kinetic En. Total Energy Temperature Pres. DC (bar) Pressure (bar)
  1644. 6.14047e+04 -2.50354e+04 3.00771e+02 -3.84566e+02 3.46154e+01
  1645. Constr. rmsd
  1646. 1.76944e-05
  1647.  
  1648. Step Time Lambda
  1649. 992000 1984.00000 0.00000
  1650.  
  1651. Energies (kJ/mol)
  1652. Angle Proper Dih. Ryckaert-Bell. LJ-14 Coulomb-14
  1653. 2.63442e+04 6.16656e+01 2.03253e+03 2.55801e+03 1.56305e+03
  1654. LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential
  1655. -9.92678e+04 -1.37069e+04 -6.66454e+03 3.11937e+02 -8.67679e+04
  1656. Kinetic En. Total Energy Temperature Pres. DC (bar) Pressure (bar)
  1657. 6.12569e+04 -2.55110e+04 3.00047e+02 -3.84446e+02 -7.74115e+01
  1658. Constr. rmsd
  1659. 1.73798e-05
  1660.  
  1661. Step Time Lambda
  1662. 992500 1985.00000 0.00000
  1663.  
  1664. Energies (kJ/mol)
  1665. Angle Proper Dih. Ryckaert-Bell. LJ-14 Coulomb-14
  1666. 2.64001e+04 4.84920e+01 1.92751e+03 2.56125e+03 1.56201e+03
  1667. LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential
  1668. -9.92669e+04 -1.37083e+04 -6.71403e+03 2.99423e+02 -8.68904e+04
  1669. Kinetic En. Total Energy Temperature Pres. DC (bar) Pressure (bar)
  1670. 6.16491e+04 -2.52413e+04 3.01968e+02 -3.84526e+02 -7.18193e+01
  1671. Constr. rmsd
  1672. 1.76276e-05
  1673.  
  1674. Step Time Lambda
  1675. 993000 1986.00000 0.00000
  1676.  
  1677. Energies (kJ/mol)
  1678. Angle Proper Dih. Ryckaert-Bell. LJ-14 Coulomb-14
  1679. 2.62472e+04 5.79395e+01 2.05728e+03 2.56769e+03 1.56559e+03
  1680. LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential
  1681. -9.92411e+04 -1.37054e+04 -6.72449e+03 3.03311e+02 -8.68719e+04
  1682. Kinetic En. Total Energy Temperature Pres. DC (bar) Pressure (bar)
  1683. 6.12904e+04 -2.55815e+04 3.00212e+02 -3.84365e+02 -4.95143e+01
  1684. Constr. rmsd
  1685. 1.65295e-05
  1686.  
  1687. Step Time Lambda
  1688. 993500 1987.00000 0.00000
  1689.  
  1690. Energies (kJ/mol)
  1691. Angle Proper Dih. Ryckaert-Bell. LJ-14 Coulomb-14
  1692. 2.65883e+04 5.38461e+01 1.97717e+03 2.58956e+03 1.56664e+03
  1693. LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential
  1694. -9.91155e+04 -1.36984e+04 -6.62827e+03 3.08580e+02 -8.63581e+04
  1695. Kinetic En. Total Energy Temperature Pres. DC (bar) Pressure (bar)
  1696. 6.17824e+04 -2.45757e+04 3.02621e+02 -3.83972e+02 -1.75266e+00
  1697. Constr. rmsd
  1698. 1.72818e-05
  1699.  
  1700. Step Time Lambda
  1701. 994000 1988.00000 0.00000
  1702.  
  1703. Energies (kJ/mol)
  1704. Angle Proper Dih. Ryckaert-Bell. LJ-14 Coulomb-14
  1705. 2.59485e+04 5.26312e+01 1.95944e+03 2.53409e+03 1.57065e+03
  1706. LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential
  1707. -9.91203e+04 -1.36919e+04 -6.52973e+03 3.12266e+02 -8.69643e+04
  1708. Kinetic En. Total Energy Temperature Pres. DC (bar) Pressure (bar)
  1709. 6.09982e+04 -2.59660e+04 2.98780e+02 -3.83608e+02 -2.93523e+01
  1710. Constr. rmsd
  1711. 1.58951e-05
  1712.  
  1713. Step Time Lambda
  1714. 994500 1989.00000 0.00000
  1715.  
  1716. Energies (kJ/mol)
  1717. Angle Proper Dih. Ryckaert-Bell. LJ-14 Coulomb-14
  1718. 2.65005e+04 6.25934e+01 2.05383e+03 2.57557e+03 1.56387e+03
  1719. LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential
  1720. -9.89237e+04 -1.36851e+04 -6.86323e+03 2.87056e+02 -8.64286e+04
  1721. Kinetic En. Total Energy Temperature Pres. DC (bar) Pressure (bar)
  1722. 6.14083e+04 -2.50202e+04 3.00789e+02 -3.83229e+02 8.22935e+01
  1723. Constr. rmsd
  1724. 1.67200e-05
  1725.  
  1726. Step Time Lambda
  1727. 995000 1990.00000 0.00000
  1728.  
  1729. Energies (kJ/mol)
  1730. Angle Proper Dih. Ryckaert-Bell. LJ-14 Coulomb-14
  1731. 2.66732e+04 5.68417e+01 2.03915e+03 2.55698e+03 1.56748e+03
  1732. LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential
  1733. -9.87574e+04 -1.36732e+04 -6.55112e+03 2.95090e+02 -8.57930e+04
  1734. Kinetic En. Total Energy Temperature Pres. DC (bar) Pressure (bar)
  1735. 6.10666e+04 -2.47263e+04 2.99115e+02 -3.82568e+02 2.11994e+01
  1736. Constr. rmsd
  1737. 1.68778e-05
  1738.  
  1739. Step Time Lambda
  1740. 995500 1991.00000 0.00000
  1741.  
  1742. Energies (kJ/mol)
  1743. Angle Proper Dih. Ryckaert-Bell. LJ-14 Coulomb-14
  1744. 2.68623e+04 5.47633e+01 2.00705e+03 2.59488e+03 1.56637e+03
  1745. LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential
  1746. -9.88574e+04 -1.36633e+04 -6.64670e+03 2.80777e+02 -8.58013e+04
  1747. Kinetic En. Total Energy Temperature Pres. DC (bar) Pressure (bar)
  1748. 6.11237e+04 -2.46776e+04 2.99395e+02 -3.82017e+02 2.38998e+00
  1749. Constr. rmsd
  1750. 1.58971e-05
  1751.  
  1752. Step Time Lambda
  1753. 996000 1992.00000 0.00000
  1754.  
  1755. Energies (kJ/mol)
  1756. Angle Proper Dih. Ryckaert-Bell. LJ-14 Coulomb-14
  1757. 2.69196e+04 4.82929e+01 1.98822e+03 2.54112e+03 1.57198e+03
  1758. LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential
  1759. -9.86577e+04 -1.36662e+04 -6.55161e+03 2.99823e+02 -8.55065e+04
  1760. Kinetic En. Total Energy Temperature Pres. DC (bar) Pressure (bar)
  1761. 6.13034e+04 -2.42031e+04 3.00275e+02 -3.82176e+02 2.83878e+01
  1762. Constr. rmsd
  1763. 1.73966e-05
  1764.  
  1765. Step Time Lambda
  1766. 996500 1993.00000 0.00000
  1767.  
  1768. Energies (kJ/mol)
  1769. Angle Proper Dih. Ryckaert-Bell. LJ-14 Coulomb-14
  1770. 2.75599e+04 4.90960e+01 2.02463e+03 2.55681e+03 1.55994e+03
  1771. LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential
  1772. -9.84884e+04 -1.36555e+04 -6.62951e+03 3.19413e+02 -8.47037e+04
  1773. Kinetic En. Total Energy Temperature Pres. DC (bar) Pressure (bar)
  1774. 6.13442e+04 -2.33595e+04 3.00475e+02 -3.81581e+02 1.05679e+02
  1775. Constr. rmsd
  1776. 1.62076e-05
  1777.  
  1778. Step Time Lambda
  1779. 997000 1994.00000 0.00000
  1780.  
  1781. Energies (kJ/mol)
  1782. Angle Proper Dih. Ryckaert-Bell. LJ-14 Coulomb-14
  1783. 2.67746e+04 5.37872e+01 2.00015e+03 2.51859e+03 1.56309e+03
  1784. LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential
  1785. -9.92000e+04 -1.36576e+04 -6.45769e+03 3.25781e+02 -8.60792e+04
  1786. Kinetic En. Total Energy Temperature Pres. DC (bar) Pressure (bar)
  1787. 6.14334e+04 -2.46459e+04 3.00912e+02 -3.81695e+02 -1.66553e+02
  1788. Constr. rmsd
  1789. 1.76712e-05
  1790.  
  1791. Step Time Lambda
  1792. 997500 1995.00000 0.00000
  1793.  
  1794. Energies (kJ/mol)
  1795. Angle Proper Dih. Ryckaert-Bell. LJ-14 Coulomb-14
  1796. 2.65987e+04 4.96209e+01 2.08517e+03 2.52879e+03 1.56484e+03
  1797. LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential
  1798. -9.87700e+04 -1.36579e+04 -6.50108e+03 3.12453e+02 -8.57894e+04
  1799. Kinetic En. Total Energy Temperature Pres. DC (bar) Pressure (bar)
  1800. 6.16066e+04 -2.41828e+04 3.01760e+02 -3.81714e+02 -6.70383e+01
  1801. Constr. rmsd
  1802. 1.66681e-05
  1803.  
  1804. Step Time Lambda
  1805. 998000 1996.00000 0.00000
  1806.  
  1807. Energies (kJ/mol)
  1808. Angle Proper Dih. Ryckaert-Bell. LJ-14 Coulomb-14
  1809. 2.70520e+04 4.70953e+01 2.04951e+03 2.57260e+03 1.56505e+03
  1810. LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential
  1811. -9.89675e+04 -1.36665e+04 -6.41689e+03 3.15861e+02 -8.54487e+04
  1812. Kinetic En. Total Energy Temperature Pres. DC (bar) Pressure (bar)
  1813. 6.11993e+04 -2.42494e+04 2.99765e+02 -3.82194e+02 -4.43007e+01
  1814. Constr. rmsd
  1815. 1.71757e-05
  1816.  
  1817. Step Time Lambda
  1818. 998500 1997.00000 0.00000
  1819.  
  1820. Energies (kJ/mol)
  1821. Angle Proper Dih. Ryckaert-Bell. LJ-14 Coulomb-14
  1822. 2.69555e+04 5.79824e+01 2.11536e+03 2.57563e+03 1.56680e+03
  1823. LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential
  1824. -9.90457e+04 -1.36669e+04 -6.51749e+03 2.96720e+02 -8.56620e+04
  1825. Kinetic En. Total Energy Temperature Pres. DC (bar) Pressure (bar)
  1826. 6.09111e+04 -2.47509e+04 2.98353e+02 -3.82213e+02 -9.44731e+01
  1827. Constr. rmsd
  1828. 1.73138e-05
  1829.  
  1830. Step Time Lambda
  1831. 999000 1998.00000 0.00000
  1832.  
  1833. Energies (kJ/mol)
  1834. Angle Proper Dih. Ryckaert-Bell. LJ-14 Coulomb-14
  1835. 2.68364e+04 4.79809e+01 2.07883e+03 2.55092e+03 1.57192e+03
  1836. LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential
  1837. -9.91332e+04 -1.36652e+04 -6.70785e+03 2.77136e+02 -8.61431e+04
  1838. Kinetic En. Total Energy Temperature Pres. DC (bar) Pressure (bar)
  1839. 6.06114e+04 -2.55316e+04 2.96886e+02 -3.82121e+02 -7.66508e+01
  1840. Constr. rmsd
  1841. 1.92864e-05
  1842.  
  1843. Step Time Lambda
  1844. 999500 1999.00000 0.00000
  1845.  
  1846. Energies (kJ/mol)
  1847. Angle Proper Dih. Ryckaert-Bell. LJ-14 Coulomb-14
  1848. 2.66599e+04 5.49932e+01 2.04098e+03 2.57724e+03 1.56409e+03
  1849. LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential
  1850. -9.91766e+04 -1.36616e+04 -6.69630e+03 2.96275e+02 -8.63410e+04
  1851. Kinetic En. Total Energy Temperature Pres. DC (bar) Pressure (bar)
  1852. 6.19198e+04 -2.44212e+04 3.03294e+02 -3.81917e+02 -4.73386e+00
  1853. Constr. rmsd
  1854. 1.58587e-05
  1855.  
  1856. Step Time Lambda
  1857. 1000000 2000.00000 0.00000
  1858.  
  1859. Writing checkpoint, step 1000000 at Mon May 9 16:40:02 2016
  1860.  
  1861.  
  1862. Energies (kJ/mol)
  1863. Angle Proper Dih. Ryckaert-Bell. LJ-14 Coulomb-14
  1864. 2.65812e+04 5.02283e+01 2.01997e+03 2.56981e+03 1.55968e+03
  1865. LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential
  1866. -9.86397e+04 -1.36623e+04 -6.74756e+03 3.08010e+02 -8.59606e+04
  1867. Kinetic En. Total Energy Temperature Pres. DC (bar) Pressure (bar)
  1868. 6.15323e+04 -2.44283e+04 3.01396e+02 -3.81958e+02 9.60861e+01
  1869. Constr. rmsd
  1870. 1.70474e-05
  1871.  
  1872. <====== ############### ==>
  1873. <==== A V E R A G E S ====>
  1874. <== ############### ======>
  1875.  
  1876. Statistics over 1000001 steps using 10001 frames
  1877.  
  1878. Energies (kJ/mol)
  1879. Angle Proper Dih. Ryckaert-Bell. LJ-14 Coulomb-14
  1880. 2.69440e+04 5.40725e+01 2.00401e+03 2.55340e+03 1.56528e+03
  1881. LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential
  1882. -9.92416e+04 -1.37018e+04 -6.58942e+03 3.08310e+02 -8.61037e+04
  1883. Kinetic En. Total Energy Temperature Pres. DC (bar) Pressure (bar)
  1884. 6.12427e+04 -2.48610e+04 2.99978e+02 -3.84164e+02 1.02423e-01
  1885. Constr. rmsd
  1886. 0.00000e+00
  1887.  
  1888. Box-X Box-Y Box-Z
  1889. 9.53418e+00 6.25176e+00 9.96781e+00
  1890.  
  1891. Total Virial (kJ/mol)
  1892. 2.04314e+04 2.21689e+01 2.78496e+01
  1893. 2.21562e+01 2.03752e+04 -5.15142e+00
  1894. 2.78197e+01 -5.15654e+00 2.04311e+04
  1895.  
  1896. Pressure (bar)
  1897. -4.50750e-01 -9.42010e-01 -8.16164e-01
  1898. -9.41300e-01 1.27277e+00 1.07883e+00
  1899. -8.14491e-01 1.07911e+00 -5.14754e-01
  1900.  
  1901.  
  1902. P P - P M E L O A D B A L A N C I N G
  1903.  
  1904. PP/PME load balancing changed the cut-off and PME settings:
  1905. particle-particle PME
  1906. rcoulomb rlist grid spacing 1/beta
  1907. initial 1.000 nm 1.074 nm 80 56 84 0.119 nm 0.320 nm
  1908. final 2.308 nm 2.382 nm 36 24 36 0.277 nm 0.739 nm
  1909. cost-ratio 10.90 0.08
  1910. (note that these numbers concern only part of the total PP and PME load)
  1911.  
  1912.  
  1913. M E G A - F L O P S A C C O U N T I N G
  1914.  
  1915. NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels
  1916. RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table
  1917. W3=SPC/TIP3p W4=TIP4p (single or pairs)
  1918. V&F=Potential and force V=Potential only F=Force only
  1919.  
  1920. Computing: M-Number M-Flops % Flops
  1921. -----------------------------------------------------------------------------
  1922. Pair Search distance check 30273.735376 272463.618 0.0
  1923. NxN Ewald Elec. + LJ [F] 51201559.091264 3379302900.023 97.5
  1924. NxN Ewald Elec. + LJ [V&F] 517238.994880 55344572.452 1.6
  1925. 1,4 nonbonded interactions 3491.003491 314190.314 0.0
  1926. Calc Weights 67401.067401 2426438.426 0.1
  1927. Spread Q Bspline 1437889.437888 2875778.876 0.1
  1928. Gather F Bspline 1437889.437888 8627336.627 0.2
  1929. 3D-FFT 940383.088642 7523064.709 0.2
  1930. Solve PME 867.728064 55534.596 0.0
  1931. Shift-X 149.787489 898.725 0.0
  1932. Angles 27822.027822 4674100.674 0.1
  1933. Propers 380.000380 87020.087 0.0
  1934. RB-Dihedrals 3151.003151 778297.778 0.0
  1935. Virial 300.175008 5403.150 0.0
  1936. Stop-CM 224.692467 2246.925 0.0
  1937. P-Coupling 149.787489 898.725 0.0
  1938. Calc-Ekin 898.724934 24265.573 0.0
  1939. Lincs 18289.018289 1097341.097 0.0
  1940. Lincs-Mat 333864.333864 1335457.335 0.0
  1941. Constraint-V 36578.036578 292624.293 0.0
  1942. Constraint-Vir 243.865526 5852.773 0.0
  1943. -----------------------------------------------------------------------------
  1944. Total 3465046686.778 100.0
  1945. -----------------------------------------------------------------------------
  1946.  
  1947.  
  1948. R E A L C Y C L E A N D T I M E A C C O U N T I N G
  1949.  
  1950. On 1 MPI rank, each using 8 OpenMP threads
  1951.  
  1952. Computing: Num Num Call Wall time Giga-Cycles
  1953. Ranks Threads Count (s) total sum %
  1954. -----------------------------------------------------------------------------
  1955. Neighbor search 1 8 6667 37.560 880.786 1.1
  1956. Launch GPU ops. 1 8 1000001 92.904 2178.609 2.8
  1957. Force 1 8 1000001 561.843 13175.205 16.9
  1958. PME mesh 1 8 1000001 1381.232 32389.889 41.7
  1959. Wait GPU local 1 8 1000001 26.902 630.852 0.8
  1960. NB X/F buffer ops. 1 8 1993335 226.690 5315.882 6.8
  1961. Write traj. 1 8 2004 28.937 678.582 0.9
  1962. Update 1 8 1000001 152.746 3581.886 4.6
  1963. Constraints 1 8 1000001 769.599 18047.085 23.2
  1964. Rest 36.337 852.101 1.1
  1965. -----------------------------------------------------------------------------
  1966. Total 3314.750 77730.878 100.0
  1967. -----------------------------------------------------------------------------
  1968. Breakdown of PME mesh computation
  1969. -----------------------------------------------------------------------------
  1970. PME spread/gather 1 8 2000002 1144.336 26834.671 34.5
  1971. PME 3D-FFT 1 8 2000002 189.461 4442.871 5.7
  1972. PME solve Elec 1 8 1000001 26.123 612.580 0.8
  1973. -----------------------------------------------------------------------------
  1974.  
  1975. GPU timings
  1976. -----------------------------------------------------------------------------
  1977. Computing: Count Wall t (s) ms/step %
  1978. -----------------------------------------------------------------------------
  1979. Pair list H2D 6667 2.997 0.450 0.2
  1980. X / q H2D 1000001 85.892 0.086 6.1
  1981. Nonbonded F kernel 986667 1237.991 1.255 88.2
  1982. Nonbonded F+ene k. 6667 11.754 1.763 0.8
  1983. Nonbonded F+prune k. 3333 4.819 1.446 0.3
  1984. Nonbonded F+ene+prune k. 3334 6.834 2.050 0.5
  1985. F D2H 1000001 54.040 0.054 3.8
  1986. -----------------------------------------------------------------------------
  1987. Total 1404.327 1.404 100.0
  1988. -----------------------------------------------------------------------------
  1989.  
  1990. Force evaluation time GPU/CPU: 1.404 ms/1.943 ms = 0.723
  1991. For optimal performance this ratio should be close to 1!
  1992.  
  1993.  
  1994. NOTE: The GPU has >25% less load than the CPU. This imbalance causes
  1995. performance loss.
  1996.  
  1997. Core t (s) Wall t (s) (%)
  1998. Time: 22791.635 3314.750 687.6
  1999. 55:14
  2000. (ns/day) (hour/ns)
  2001. Performance: 52.131 0.460
  2002. Finished mdrun on rank 0 Mon May 9 16:40:03 2016
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