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  1. :-) GROMACS - gmx mdrun, 2021.2 (-:
  2.  
  3. GROMACS is written by:
  4. Andrey Alekseenko Emile Apol Rossen Apostolov
  5. Paul Bauer Herman J.C. Berendsen Par Bjelkmar
  6. Christian Blau Viacheslav Bolnykh Kevin Boyd
  7. Aldert van Buuren Rudi van Drunen Anton Feenstra
  8. Gilles Gouaillardet Alan Gray Gerrit Groenhof
  9. Anca Hamuraru Vincent Hindriksen M. Eric Irrgang
  10. Aleksei Iupinov Christoph Junghans Joe Jordan
  11. Dimitrios Karkoulis Peter Kasson Jiri Kraus
  12. Carsten Kutzner Per Larsson Justin A. Lemkul
  13. Viveca Lindahl Magnus Lundborg Erik Marklund
  14. Pascal Merz Pieter Meulenhoff Teemu Murtola
  15. Szilard Pall Sander Pronk Roland Schulz
  16. Michael Shirts Alexey Shvetsov Alfons Sijbers
  17. Peter Tieleman Jon Vincent Teemu Virolainen
  18. Christian Wennberg Maarten Wolf Artem Zhmurov
  19. and the project leaders:
  20. Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel
  21.  
  22. Copyright (c) 1991-2000, University of Groningen, The Netherlands.
  23. Copyright (c) 2001-2019, The GROMACS development team at
  24. Uppsala University, Stockholm University and
  25. the Royal Institute of Technology, Sweden.
  26. check out http://www.gromacs.org for more information.
  27.  
  28. GROMACS is free software; you can redistribute it and/or modify it
  29. under the terms of the GNU Lesser General Public License
  30. as published by the Free Software Foundation; either version 2.1
  31. of the License, or (at your option) any later version.
  32.  
  33. GROMACS: gmx mdrun, version 2021.2
  34. Executable: /mnt/ssd0/sclapps/gromacs20212g/bin/gmx_mpi
  35. Data prefix: /mnt/ssd0/sclapps/gromacs20212g
  36. Working dir: /mnt/ssd0/sharedjobfolder/adighe6/gromacswork/2.5
  37. Process ID: 36774
  38. Command line:
  39. gmx_mpi -quiet -copyright mdrun -s nvt_ions.tpr -deffnm nvt_ions1 -v -ntomp 4 -dlb yes -notunepme
  40.  
  41. GROMACS version: 2021.2
  42. Verified release checksum is d91a739522d82c53dc47c2276b9ac5fae3b2119283e84e3a1c7bed8ce741fda2
  43. Precision: mixed
  44. Memory model: 64 bit
  45. MPI library: MPI
  46. OpenMP support: enabled (GMX_OPENMP_MAX_THREADS = 64)
  47. GPU support: disabled
  48. SIMD instructions: AVX2_256
  49. FFT library: fftw-3.3.8-sse2-avx-avx2-avx2_128
  50. RDTSCP usage: enabled
  51. TNG support: enabled
  52. Hwloc support: disabled
  53. Tracing support: disabled
  54. C compiler: /usr/bin/gcc GNU 8.3.0
  55. C compiler flags: -mavx2 -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -O3 -DNDEBUG
  56. C++ compiler: /usr/bin/g++ GNU 8.3.0
  57. C++ compiler flags: -mavx2 -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -O3 -DNDEBUG
  58.  
  59.  
  60. Running on 2 nodes with total 64 cores, 128 logical cores
  61. Cores per node: 32
  62. Logical cores per node: 64
  63. Hardware detected on host maselnode1.che.uic.edu (the node of MPI rank 0):
  64. CPU info:
  65. Vendor: Intel
  66. Brand: Intel(R) Xeon(R) CPU E5-2683 v4 @ 2.10GHz
  67. Family: 6 Model: 79 Stepping: 1
  68. Features: aes apic avx avx2 clfsh cmov cx8 cx16 f16c fma hle htt intel lahf mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp rtm sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic
  69. Hardware topology: Basic
  70. Sockets, cores, and logical processors:
  71. Socket 0: [ 0 32] [ 1 33] [ 2 34] [ 3 35] [ 4 36] [ 5 37] [ 6 38] [ 7 39] [ 8 40] [ 9 41] [ 10 42] [ 11 43] [ 12 44] [ 13 45] [ 14 46] [ 15 47]
  72. Socket 1: [ 16 48] [ 17 49] [ 18 50] [ 19 51] [ 20 52] [ 21 53] [ 22 54] [ 23 55] [ 24 56] [ 25 57] [ 26 58] [ 27 59] [ 28 60] [ 29 61] [ 30 62] [ 31 63]
  73.  
  74.  
  75. ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
  76. M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E.
  77. Lindahl
  78. GROMACS: High performance molecular simulations through multi-level
  79. parallelism from laptops to supercomputers
  80. SoftwareX 1 (2015) pp. 19-25
  81. -------- -------- --- Thank You --- -------- --------
  82.  
  83.  
  84. ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
  85. S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl
  86. Tackling Exascale Software Challenges in Molecular Dynamics Simulations with
  87. GROMACS
  88. In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27
  89. -------- -------- --- Thank You --- -------- --------
  90.  
  91.  
  92. ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
  93. S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R.
  94. Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl
  95. GROMACS 4.5: a high-throughput and highly parallel open source molecular
  96. simulation toolkit
  97. Bioinformatics 29 (2013) pp. 845-54
  98. -------- -------- --- Thank You --- -------- --------
  99.  
  100.  
  101. ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
  102. B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl
  103. GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable
  104. molecular simulation
  105. J. Chem. Theory Comput. 4 (2008) pp. 435-447
  106. -------- -------- --- Thank You --- -------- --------
  107.  
  108.  
  109. ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
  110. D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C.
  111. Berendsen
  112. GROMACS: Fast, Flexible and Free
  113. J. Comp. Chem. 26 (2005) pp. 1701-1719
  114. -------- -------- --- Thank You --- -------- --------
  115.  
  116.  
  117. ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
  118. E. Lindahl and B. Hess and D. van der Spoel
  119. GROMACS 3.0: A package for molecular simulation and trajectory analysis
  120. J. Mol. Mod. 7 (2001) pp. 306-317
  121. -------- -------- --- Thank You --- -------- --------
  122.  
  123.  
  124. ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
  125. H. J. C. Berendsen, D. van der Spoel and R. van Drunen
  126. GROMACS: A message-passing parallel molecular dynamics implementation
  127. Comp. Phys. Comm. 91 (1995) pp. 43-56
  128. -------- -------- --- Thank You --- -------- --------
  129.  
  130.  
  131. ++++ PLEASE CITE THE DOI FOR THIS VERSION OF GROMACS ++++
  132. https://doi.org/10.5281/zenodo.4723562
  133. -------- -------- --- Thank You --- -------- --------
  134.  
  135. Input Parameters:
  136. integrator = md
  137. tinit = 0
  138. dt = 0.002
  139. nsteps = 500000
  140. init-step = 0
  141. simulation-part = 1
  142. mts = false
  143. comm-mode = Linear
  144. nstcomm = 10000
  145. bd-fric = 0
  146. ld-seed = -137980177
  147. emtol = 10
  148. emstep = 0.01
  149. niter = 20
  150. fcstep = 0
  151. nstcgsteep = 1000
  152. nbfgscorr = 10
  153. rtpi = 0.05
  154. nstxout = 10000
  155. nstvout = 10000
  156. nstfout = 0
  157. nstlog = 10000
  158. nstcalcenergy = 10000
  159. nstenergy = 10000
  160. nstxout-compressed = 0
  161. compressed-x-precision = 1000
  162. cutoff-scheme = Verlet
  163. nstlist = 40
  164. pbc = xyz
  165. periodic-molecules = false
  166. verlet-buffer-tolerance = 5e-05
  167. rlist = 1.3
  168. coulombtype = PME
  169. coulomb-modifier = Potential-shift
  170. rcoulomb-switch = 0
  171. rcoulomb = 1
  172. epsilon-r = 1
  173. epsilon-rf = inf
  174. vdw-type = Cut-off
  175. vdw-modifier = Potential-shift
  176. rvdw-switch = 0
  177. rvdw = 1
  178. DispCorr = EnerPres
  179. table-extension = 1
  180. fourierspacing = 0.16
  181. fourier-nx = 44
  182. fourier-ny = 44
  183. fourier-nz = 44
  184. pme-order = 4
  185. ewald-rtol = 1e-05
  186. ewald-rtol-lj = 0.001
  187. lj-pme-comb-rule = Geometric
  188. ewald-geometry = 0
  189. epsilon-surface = 0
  190. tcoupl = V-rescale
  191. nsttcouple = 10
  192. nh-chain-length = 0
  193. print-nose-hoover-chain-variables = false
  194. pcoupl = No
  195. pcoupltype = Isotropic
  196. nstpcouple = -1
  197. tau-p = 1
  198. compressibility (3x3):
  199. compressibility[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00}
  200. compressibility[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00}
  201. compressibility[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00}
  202. ref-p (3x3):
  203. ref-p[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00}
  204. ref-p[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00}
  205. ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00}
  206. refcoord-scaling = No
  207. posres-com (3):
  208. posres-com[0]= 0.00000e+00
  209. posres-com[1]= 0.00000e+00
  210. posres-com[2]= 0.00000e+00
  211. posres-comB (3):
  212. posres-comB[0]= 0.00000e+00
  213. posres-comB[1]= 0.00000e+00
  214. posres-comB[2]= 0.00000e+00
  215. QMMM = false
  216. qm-opts:
  217. ngQM = 0
  218. constraint-algorithm = Lincs
  219. continuation = false
  220. Shake-SOR = false
  221. shake-tol = 0.0001
  222. lincs-order = 4
  223. lincs-iter = 2
  224. lincs-warnangle = 30
  225. nwall = 0
  226. wall-type = 9-3
  227. wall-r-linpot = -1
  228. wall-atomtype[0] = -1
  229. wall-atomtype[1] = -1
  230. wall-density[0] = 0
  231. wall-density[1] = 0
  232. wall-ewald-zfac = 3
  233. pull = false
  234. awh = false
  235. rotation = false
  236. interactiveMD = false
  237. disre = No
  238. disre-weighting = Conservative
  239. disre-mixed = false
  240. dr-fc = 1000
  241. dr-tau = 0
  242. nstdisreout = 100
  243. orire-fc = 0
  244. orire-tau = 0
  245. nstorireout = 100
  246. free-energy = no
  247. cos-acceleration = 0
  248. deform (3x3):
  249. deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00}
  250. deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00}
  251. deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00}
  252. simulated-tempering = false
  253. swapcoords = no
  254. userint1 = 0
  255. userint2 = 0
  256. userint3 = 0
  257. userint4 = 0
  258. userreal1 = 0
  259. userreal2 = 0
  260. userreal3 = 0
  261. userreal4 = 0
  262. applied-forces:
  263. electric-field:
  264. x:
  265. E0 = 0
  266. omega = 0
  267. t0 = 0
  268. sigma = 0
  269. y:
  270. E0 = 0
  271. omega = 0
  272. t0 = 0
  273. sigma = 0
  274. z:
  275. E0 = 0
  276. omega = 0
  277. t0 = 0
  278. sigma = 0
  279. density-guided-simulation:
  280. active = false
  281. group = protein
  282. similarity-measure = inner-product
  283. atom-spreading-weight = unity
  284. force-constant = 1e+09
  285. gaussian-transform-spreading-width = 0.2
  286. gaussian-transform-spreading-range-in-multiples-of-width = 4
  287. reference-density-filename = reference.mrc
  288. nst = 1
  289. normalize-densities = true
  290. adaptive-force-scaling = false
  291. adaptive-force-scaling-time-constant = 4
  292. shift-vector =
  293. transformation-matrix =
  294. grpopts:
  295. nrdf: 959.931 40659.1
  296. ref-t: 300 300
  297. tau-t: 0.1 0.1
  298. annealing: No No
  299. annealing-npoints: 0 0
  300. acc: 0 0 0
  301. nfreeze: N N N
  302. energygrp-flags[ 0]: 0
  303.  
  304.  
  305. Initializing Domain Decomposition on 32 ranks
  306. Dynamic load balancing: on
  307. Using update groups, nr 7107, average size 2.9 atoms, max. radius 0.099 nm
  308. Minimum cell size due to atom displacement: 0.334 nm
  309. Initial maximum distances in bonded interactions:
  310. two-body bonded interactions: 0.397 nm, LJ-14, atoms 138 146
  311. multi-body bonded interactions: 0.397 nm, Ryckaert-Bell., atoms 138 146
  312. Minimum cell size due to bonded interactions: 0.437 nm
  313. Scaling the initial minimum size with 1/0.8 (option -dds) = 1.25
  314. Guess for relative PME load: 0.15
  315. Will use 24 particle-particle and 8 PME only ranks
  316. This is a guess, check the performance at the end of the log file
  317. Using 8 separate PME ranks, as guessed by mdrun
  318. Optimizing the DD grid for 24 cells with a minimum initial size of 0.546 nm
  319. The maximum allowed number of cells is: X 10 Y 10 Z 8
  320. Domain decomposition grid 4 x 6 x 1, separate PME ranks 8
  321. PME domain decomposition: 4 x 2 x 1
  322. Interleaving PP and PME ranks
  323. This rank does only particle-particle work.
  324. Domain decomposition rank 0, coordinates 0 0 0
  325.  
  326. The maximum number of communication pulses is: X 3 Y 3
  327. The minimum size for domain decomposition cells is 0.677 nm
  328. The requested allowed shrink of DD cells (option -dds) is: 0.80
  329. The allowed shrink of domain decomposition cells is: X 0.49 Y 0.74
  330. The maximum allowed distance for atom groups involved in interactions is:
  331. non-bonded interactions 1.498 nm
  332. two-body bonded interactions (-rdd) 1.498 nm
  333. multi-body bonded interactions (-rdd) 0.677 nm
  334. Using two step summing over 2 groups of on average 12.0 ranks
  335.  
  336.  
  337. Using 32 MPI processes
  338.  
  339. Non-default thread affinity set, disabling internal thread affinity
  340.  
  341. Using 4 OpenMP threads per MPI process
  342.  
  343. System total charge: -0.000
  344. Will do PME sum in reciprocal space for electrostatic interactions.
  345.  
  346. ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
  347. U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen
  348. A smooth particle mesh Ewald method
  349. J. Chem. Phys. 103 (1995) pp. 8577-8592
  350. -------- -------- --- Thank You --- -------- --------
  351.  
  352. Using a Gaussian width (1/beta) of 0.320163 nm for Ewald
  353. Potential shift: LJ r^-12: -1.000e+00 r^-6: -1.000e+00, Ewald -1.000e-05
  354. Initialized non-bonded Ewald tables, spacing: 9.33e-04 size: 1073
  355.  
  356. Generated table with 1150 data points for 1-4 COUL.
  357. Tabscale = 500 points/nm
  358. Generated table with 1150 data points for 1-4 LJ6.
  359. Tabscale = 500 points/nm
  360. Generated table with 1150 data points for 1-4 LJ12.
  361. Tabscale = 500 points/nm
  362. Long Range LJ corr.: <C6> 3.2041e-04
  363.  
  364.  
  365. Using SIMD 4x8 nonbonded short-range kernels
  366.  
  367. Using a dual 4x8 pair-list setup updated with dynamic pruning:
  368. outer list: updated every 40 steps, buffer 0.300 nm, rlist 1.300 nm
  369. inner list: updated every 4 steps, buffer 0.016 nm, rlist 1.016 nm
  370. At tolerance 5e-05 kJ/mol/ps per atom, equivalent classical 1x1 list would be:
  371. outer list: updated every 40 steps, buffer 0.391 nm, rlist 1.391 nm
  372. inner list: updated every 4 steps, buffer 0.025 nm, rlist 1.025 nm
  373.  
  374. Using geometric Lennard-Jones combination rule
  375. Removing pbc first time
  376.  
  377. Initializing LINear Constraint Solver
  378.  
  379. ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
  380. B. Hess and H. Bekker and H. J. C. Berendsen and J. G. E. M. Fraaije
  381. LINCS: A Linear Constraint Solver for molecular simulations
  382. J. Comp. Chem. 18 (1997) pp. 1463-1472
  383. -------- -------- --- Thank You --- -------- --------
  384.  
  385. The number of constraints is 180
  386.  
  387. ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
  388. S. Miyamoto and P. A. Kollman
  389. SETTLE: An Analytical Version of the SHAKE and RATTLE Algorithms for Rigid
  390. Water Models
  391. J. Comp. Chem. 13 (1992) pp. 952-962
  392. -------- -------- --- Thank You --- -------- --------
  393.  
  394.  
  395. Linking all bonded interactions to atoms
  396.  
  397.  
  398. Intra-simulation communication will occur every 10 steps.
  399.  
  400. ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
  401. G. Bussi, D. Donadio and M. Parrinello
  402. Canonical sampling through velocity rescaling
  403. J. Chem. Phys. 126 (2007) pp. 014101
  404. -------- -------- --- Thank You --- -------- --------
  405.  
  406. There are: 20581 Atoms
  407. Atom distribution over 24 domains: av 857 stddev 34 min 833 max 883
  408.  
  409. Constraining the starting coordinates (step 0)
  410.  
  411. Constraining the coordinates at t0-dt (step 0)
  412. Center of mass motion removal mode is Linear
  413. We have the following groups for center of mass motion removal:
  414. 0: rest
  415. RMS relative constraint deviation after constraining: 1.03e-07
  416. Initial temperature: 300.491 K
  417.  
  418. Started mdrun on rank 0 Sat Jun 5 19:24:37 2021
  419.  
  420. Step Time
  421. 0 0.00000
  422.  
  423. Energies (kJ/mol)
  424. Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
  425. 1.95655e+01 3.26847e+02 1.73961e+01 5.04810e+02 3.17094e+02
  426. Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
  427. 5.30093e+03 8.07876e+04 -2.62275e+03 -5.66376e+05 2.89486e+03
  428. Potential Kinetic En. Total Energy Conserved En. Temperature
  429. -4.78829e+05 5.19958e+04 -4.26833e+05 -4.26833e+05 3.00520e+02
  430. Pres. DC (bar) Pressure (bar) Constr. rmsd
  431. -2.01434e+02 -3.43997e+03 1.30522e-06
  432.  
  433.  
  434. DD step 39 vol min/aver 1.000 load imb.: force 11.1% pme mesh/force 2.665
  435.  
  436. DD step 9999 vol min/aver 0.837 load imb.: force 6.6% pme mesh/force 1.621
  437. Step Time
  438. 10000 20.00000
  439.  
  440. Energies (kJ/mol)
  441. Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
  442. 2.64898e+02 8.40585e+02 5.09667e+01 1.42320e+02 2.61013e+02
  443. Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
  444. 5.09051e+03 6.62806e+04 -2.62275e+03 -4.95883e+05 2.69592e+03
  445. Potential Kinetic En. Total Energy Conserved En. Temperature
  446. -4.22879e+05 5.24227e+04 -3.70456e+05 -4.26386e+05 3.02986e+02
  447. Pres. DC (bar) Pressure (bar) Constr. rmsd
  448. -2.01434e+02 -8.51684e+02 1.23345e-06
  449.  
  450.  
  451. DD load balancing is limited by minimum cell size in dimension Y
  452. DD step 19999 vol min/aver 0.825! load imb.: force 5.4% pme mesh/force 1.761
  453. Step Time
  454. 20000 40.00000
  455.  
  456. Energies (kJ/mol)
  457. Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
  458. 2.92989e+02 8.09229e+02 7.80418e+01 1.24286e+02 2.72045e+02
  459. Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
  460. 5.09472e+03 6.41306e+04 -2.62275e+03 -4.93400e+05 2.64909e+03
  461. Potential Kinetic En. Total Energy Conserved En. Temperature
  462. -4.22572e+05 5.21806e+04 -3.70391e+05 -4.26372e+05 3.01587e+02
  463. Pres. DC (bar) Pressure (bar) Constr. rmsd
  464. -2.01434e+02 -1.33877e+03 1.36070e-06
  465.  
  466.  
  467. DD step 29999 vol min/aver 0.802 load imb.: force 4.0% pme mesh/force 1.608
  468. Step Time
  469. 30000 60.00000
  470.  
  471. Energies (kJ/mol)
  472. Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
  473. 2.22638e+02 8.37206e+02 8.34757e+01 6.33412e+01 2.42656e+02
  474. Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
  475. 5.04424e+03 6.54795e+04 -2.62275e+03 -4.94920e+05 2.54454e+03
  476. Potential Kinetic En. Total Energy Conserved En. Temperature
  477. -4.23025e+05 5.19198e+04 -3.71105e+05 -4.26388e+05 3.00080e+02
  478. Pres. DC (bar) Pressure (bar) Constr. rmsd
  479. -2.01434e+02 -1.02925e+03 1.20095e-06
  480.  
  481.  
  482. DD load balancing is limited by minimum cell size in dimension Y
  483. DD step 39999 vol min/aver 0.832! load imb.: force 5.7% pme mesh/force 1.594
  484. Step Time
  485. 40000 80.00000
  486.  
  487. Energies (kJ/mol)
  488. Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
  489. 2.45272e+02 8.13773e+02 6.24154e+01 1.99516e+01 2.55178e+02
  490. Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
  491. 5.05460e+03 6.50580e+04 -2.62275e+03 -4.94366e+05 2.64879e+03
  492. Potential Kinetic En. Total Energy Conserved En. Temperature
  493. -4.22830e+05 5.17409e+04 -3.71090e+05 -4.26368e+05 2.99046e+02
  494. Pres. DC (bar) Pressure (bar) Constr. rmsd
  495. -2.01434e+02 -1.21752e+03 1.16517e-06
  496.  
  497.  
  498. DD step 49999 vol min/aver 0.853 load imb.: force 7.9% pme mesh/force 1.674
  499. Step Time
  500. 50000 100.00000
  501.  
  502. Energies (kJ/mol)
  503. Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
  504. 2.78245e+02 8.56713e+02 5.83726e+01 6.65521e+01 2.68607e+02
  505. Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
  506. 5.08565e+03 6.44310e+04 -2.62275e+03 -4.92054e+05 2.62162e+03
  507. Potential Kinetic En. Total Energy Conserved En. Temperature
  508. -4.21010e+05 5.21594e+04 -3.68851e+05 -4.26370e+05 3.01465e+02
  509. Pres. DC (bar) Pressure (bar) Constr. rmsd
  510. -2.01434e+02 -1.09785e+03 1.26677e-06
  511.  
  512.  
  513. DD step 59999 vol min/aver 0.864 load imb.: force 4.3% pme mesh/force 1.751
  514. Step Time
  515. 60000 120.00000
  516.  
  517. Energies (kJ/mol)
  518. Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
  519. 2.25468e+02 7.69561e+02 5.78308e+01 9.73209e+01 2.53792e+02
  520. Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
  521. 5.12195e+03 6.48014e+04 -2.62275e+03 -4.94054e+05 2.60957e+03
  522. Potential Kinetic En. Total Energy Conserved En. Temperature
  523. -4.22740e+05 5.18739e+04 -3.70866e+05 -4.26368e+05 2.99815e+02
  524. Pres. DC (bar) Pressure (bar) Constr. rmsd
  525. -2.01434e+02 -1.13644e+03 1.12578e-06
  526.  
  527.  
  528. DD step 69999 vol min/aver 0.758 load imb.: force 3.1% pme mesh/force 1.669
  529. Step Time
  530. 70000 140.00000
  531.  
  532. Energies (kJ/mol)
  533. Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
  534. 2.61310e+02 9.18715e+02 3.86484e+01 3.22319e+01 2.73798e+02
  535. Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
  536. 5.07610e+03 6.49040e+04 -2.62275e+03 -4.93433e+05 2.50169e+03
  537. Potential Kinetic En. Total Energy Conserved En. Temperature
  538. -4.22049e+05 5.19202e+04 -3.70129e+05 -4.26368e+05 3.00082e+02
  539. Pres. DC (bar) Pressure (bar) Constr. rmsd
  540. -2.01434e+02 -1.01690e+03 1.10510e-06
  541.  
  542.  
  543. DD step 79999 vol min/aver 0.798 load imb.: force 4.6% pme mesh/force 1.515
  544. Step Time
  545. 80000 160.00000
  546.  
  547. Energies (kJ/mol)
  548. Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
  549. 2.86565e+02 8.72055e+02 4.60017e+01 5.86514e+01 2.62847e+02
  550. Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
  551. 5.09733e+03 6.56432e+04 -2.62275e+03 -4.94590e+05 2.61423e+03
  552. Potential Kinetic En. Total Energy Conserved En. Temperature
  553. -4.22331e+05 5.21626e+04 -3.70169e+05 -4.26367e+05 3.01483e+02
  554. Pres. DC (bar) Pressure (bar) Constr. rmsd
  555. -2.01434e+02 -9.41200e+02 1.26554e-06
  556.  
  557.  
  558. DD load balancing is limited by minimum cell size in dimension Y
  559. DD step 89999 vol min/aver 0.816! load imb.: force 10.9% pme mesh/force 1.574
  560. Step Time
  561. 90000 180.00000
  562.  
  563. Energies (kJ/mol)
  564. Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
  565. 2.48619e+02 9.19157e+02 6.11105e+01 4.37963e+01 2.93758e+02
  566. Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
  567. 5.11297e+03 6.58220e+04 -2.62275e+03 -4.94860e+05 2.47177e+03
  568. Potential Kinetic En. Total Energy Conserved En. Temperature
  569. -4.22509e+05 5.19916e+04 -3.70518e+05 -4.26365e+05 3.00495e+02
  570. Pres. DC (bar) Pressure (bar) Constr. rmsd
  571. -2.01434e+02 -8.90271e+02 1.29238e-06
  572.  
  573.  
  574. DD step 99999 vol min/aver 0.828 load imb.: force 7.0% pme mesh/force 1.599
  575. Step Time
  576. 100000 200.00000
  577.  
  578. Energies (kJ/mol)
  579. Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
  580. 2.44718e+02 7.78863e+02 4.22625e+01 7.44081e+01 2.36271e+02
  581. Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
  582. 5.07329e+03 6.65722e+04 -2.62275e+03 -4.95866e+05 2.53997e+03
  583. Potential Kinetic En. Total Energy Conserved En. Temperature
  584. -4.22927e+05 5.12104e+04 -3.71716e+05 -4.26366e+05 2.95980e+02
  585. Pres. DC (bar) Pressure (bar) Constr. rmsd
  586. -2.01434e+02 -7.80831e+02 1.13195e-06
  587.  
  588.  
  589. DD step 109999 vol min/aver 0.879 load imb.: force 6.8% pme mesh/force 1.613
  590. Step Time
  591. 110000 220.00000
  592.  
  593. Energies (kJ/mol)
  594. Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
  595. 2.54183e+02 8.09131e+02 4.92883e+01 5.32089e+01 2.51968e+02
  596. Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
  597. 5.05652e+03 6.56500e+04 -2.62275e+03 -4.95104e+05 2.53316e+03
  598. Potential Kinetic En. Total Energy Conserved En. Temperature
  599. -4.23069e+05 5.19348e+04 -3.71134e+05 -4.26370e+05 3.00166e+02
  600. Pres. DC (bar) Pressure (bar) Constr. rmsd
  601. -2.01434e+02 -9.53641e+02 1.20531e-06
  602.  
  603.  
  604. DD step 119999 vol min/aver 0.852 load imb.: force 6.8% pme mesh/force 1.509
  605. Step Time
  606. 120000 240.00000
  607.  
  608. Energies (kJ/mol)
  609. Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
  610. 2.39608e+02 9.84292e+02 6.49301e+01 -1.08262e+01 2.46035e+02
  611. Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
  612. 5.08693e+03 6.56647e+04 -2.62275e+03 -4.93973e+05 2.59023e+03
  613. Potential Kinetic En. Total Energy Conserved En. Temperature
  614. -4.21730e+05 5.14708e+04 -3.70259e+05 -4.26375e+05 2.97485e+02
  615. Pres. DC (bar) Pressure (bar) Constr. rmsd
  616. -2.01434e+02 -9.29986e+02 1.16434e-06
  617.  
  618.  
  619. DD step 129999 vol min/aver 0.804 load imb.: force 4.3% pme mesh/force 1.487
  620. Step Time
  621. 130000 260.00000
  622.  
  623. Energies (kJ/mol)
  624. Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
  625. 2.36330e+02 8.28626e+02 5.00063e+01 1.52039e+01 2.39154e+02
  626. Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
  627. 5.05430e+03 6.60570e+04 -2.62275e+03 -4.95091e+05 2.62321e+03
  628. Potential Kinetic En. Total Energy Conserved En. Temperature
  629. -4.22609e+05 5.18162e+04 -3.70793e+05 -4.26358e+05 2.99482e+02
  630. Pres. DC (bar) Pressure (bar) Constr. rmsd
  631. -2.01434e+02 -9.51810e+02 1.23614e-06
  632.  
  633.  
  634. DD step 139999 vol min/aver 0.780 load imb.: force 4.6% pme mesh/force 1.454
  635. Step Time
  636. 140000 280.00000
  637.  
  638. Energies (kJ/mol)
  639. Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
  640. 2.47451e+02 8.55478e+02 3.91970e+01 3.33786e+01 2.88807e+02
  641. Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
  642. 5.15802e+03 6.66215e+04 -2.62275e+03 -4.95196e+05 2.53802e+03
  643. Potential Kinetic En. Total Energy Conserved En. Temperature
  644. -4.22037e+05 5.17571e+04 -3.70280e+05 -4.26343e+05 2.99140e+02
  645. Pres. DC (bar) Pressure (bar) Constr. rmsd
  646. -2.01434e+02 -6.99858e+02 1.39802e-06
  647.  
  648.  
  649. DD step 149999 vol min/aver 0.774 load imb.: force 4.3% pme mesh/force 1.643
  650. Step Time
  651. 150000 300.00000
  652.  
  653. Energies (kJ/mol)
  654. Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
  655. 2.17281e+02 9.18972e+02 6.07919e+01 1.05047e+00 2.39842e+02
  656. Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
  657. 5.08792e+03 6.52469e+04 -2.62275e+03 -4.94923e+05 2.61168e+03
  658. Potential Kinetic En. Total Energy Conserved En. Temperature
  659. -4.23161e+05 5.17397e+04 -3.71422e+05 -4.26346e+05 2.99039e+02
  660. Pres. DC (bar) Pressure (bar) Constr. rmsd
  661. -2.01434e+02 -1.17989e+03 1.36533e-06
  662.  
  663.  
  664. DD step 159999 vol min/aver 0.811 load imb.: force 5.4% pme mesh/force 1.437
  665. Step Time
  666. 160000 320.00000
  667.  
  668. Energies (kJ/mol)
  669. Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
  670. 1.94578e+02 8.86347e+02 5.79546e+01 -1.84695e+01 2.62664e+02
  671. Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
  672. 5.07059e+03 6.54296e+04 -2.62275e+03 -4.95304e+05 2.56860e+03
  673. Potential Kinetic En. Total Energy Conserved En. Temperature
  674. -4.23475e+05 5.11976e+04 -3.72278e+05 -4.26356e+05 2.95906e+02
  675. Pres. DC (bar) Pressure (bar) Constr. rmsd
  676. -2.01434e+02 -1.01834e+03 1.26298e-06
  677.  
  678.  
  679. DD step 169999 vol min/aver 0.820 load imb.: force 7.3% pme mesh/force 1.766
  680. Step Time
  681. 170000 340.00000
  682.  
  683. Energies (kJ/mol)
  684. Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
  685. 2.61597e+02 8.28217e+02 5.45751e+01 8.91896e+00 2.70009e+02
  686. Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
  687. 5.02226e+03 6.58329e+04 -2.62275e+03 -4.95391e+05 2.54127e+03
  688. Potential Kinetic En. Total Energy Conserved En. Temperature
  689. -4.23194e+05 5.22168e+04 -3.70978e+05 -4.26353e+05 3.01796e+02
  690. Pres. DC (bar) Pressure (bar) Constr. rmsd
  691. -2.01434e+02 -1.02035e+03 1.11424e-06
  692.  
  693.  
  694. DD step 179999 vol min/aver 0.777 load imb.: force 4.9% pme mesh/force 1.589
  695. Step Time
  696. 180000 360.00000
  697.  
  698. Energies (kJ/mol)
  699. Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
  700. 2.15188e+02 8.68529e+02 6.12402e+01 5.41956e+01 2.77409e+02
  701. Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
  702. 5.10169e+03 6.65507e+04 -2.62275e+03 -4.95866e+05 2.50393e+03
  703. Potential Kinetic En. Total Energy Conserved En. Temperature
  704. -4.22856e+05 5.27884e+04 -3.70067e+05 -4.26352e+05 3.05100e+02
  705. Pres. DC (bar) Pressure (bar) Constr. rmsd
  706. -2.01434e+02 -7.20779e+02 1.37731e-06
  707.  
  708.  
  709. DD step 189999 vol min/aver 0.818 load imb.: force 6.3% pme mesh/force 1.634
  710. Step Time
  711. 190000 380.00000
  712.  
  713. Energies (kJ/mol)
  714. Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
  715. 2.21288e+02 7.52477e+02 4.94282e+01 3.51291e+01 2.48931e+02
  716. Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
  717. 5.01166e+03 6.64227e+04 -2.62275e+03 -4.96728e+05 2.48088e+03
  718. Potential Kinetic En. Total Energy Conserved En. Temperature
  719. -4.24129e+05 5.11619e+04 -3.72967e+05 -4.26355e+05 2.95700e+02
  720. Pres. DC (bar) Pressure (bar) Constr. rmsd
  721. -2.01434e+02 -9.46375e+02 1.23046e-06
  722.  
  723.  
  724. DD step 199999 vol min/aver 0.837 load imb.: force 3.6% pme mesh/force 1.626
  725. Step Time
  726. 200000 400.00000
  727.  
  728. Energies (kJ/mol)
  729. Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
  730. 3.36209e+02 9.39935e+02 5.84881e+01 6.48977e+01 3.27417e+02
  731. Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
  732. 5.18080e+03 6.66176e+04 -2.62275e+03 -4.95440e+05 2.59614e+03
  733. Potential Kinetic En. Total Energy Conserved En. Temperature
  734. -4.21941e+05 5.19149e+04 -3.70027e+05 -4.26341e+05 3.00052e+02
  735. Pres. DC (bar) Pressure (bar) Constr. rmsd
  736. -2.01434e+02 -6.53511e+02 1.16225e-06
  737.  
  738.  
  739. DD step 209999 vol min/aver 0.854 load imb.: force 3.5% pme mesh/force 1.618
  740. Step Time
  741. 210000 420.00000
  742.  
  743. Energies (kJ/mol)
  744. Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
  745. 2.42143e+02 8.26495e+02 5.39051e+01 6.18132e+01 3.18381e+02
  746. Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
  747. 5.11162e+03 6.47953e+04 -2.62275e+03 -4.94210e+05 2.62950e+03
  748. Potential Kinetic En. Total Energy Conserved En. Temperature
  749. -4.22793e+05 5.19476e+04 -3.70846e+05 -4.26364e+05 3.00241e+02
  750. Pres. DC (bar) Pressure (bar) Constr. rmsd
  751. -2.01434e+02 -1.12907e+03 1.28335e-06
  752.  
  753.  
  754. DD step 219999 vol min/aver 0.862 load imb.: force 9.0% pme mesh/force 1.681
  755. Step Time
  756. 220000 440.00000
  757.  
  758. Energies (kJ/mol)
  759. Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
  760. 2.68772e+02 8.49630e+02 2.47466e+01 3.67531e+01 2.85850e+02
  761. Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
  762. 5.12368e+03 6.60565e+04 -2.62275e+03 -4.94902e+05 2.58430e+03
  763. Potential Kinetic En. Total Energy Conserved En. Temperature
  764. -4.22294e+05 5.18227e+04 -3.70472e+05 -4.26340e+05 2.99519e+02
  765. Pres. DC (bar) Pressure (bar) Constr. rmsd
  766. -2.01434e+02 -7.92542e+02 1.32077e-06
  767.  
  768.  
  769. DD step 229999 vol min/aver 0.769 load imb.: force 7.0% pme mesh/force 1.668
  770. Step Time
  771. 230000 460.00000
  772.  
  773. Energies (kJ/mol)
  774. Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
  775. 2.58857e+02 9.05539e+02 6.18351e+01 5.75491e+01 2.70445e+02
  776. Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
  777. 5.09449e+03 6.58947e+04 -2.62275e+03 -4.95737e+05 2.56480e+03
  778. Potential Kinetic En. Total Energy Conserved En. Temperature
  779. -4.23252e+05 5.23729e+04 -3.70879e+05 -4.26343e+05 3.02699e+02
  780. Pres. DC (bar) Pressure (bar) Constr. rmsd
  781. -2.01434e+02 -9.31776e+02 1.20983e-06
  782.  
  783.  
  784. DD step 239999 vol min/aver 0.876 load imb.: force 7.4% pme mesh/force 1.629
  785. Step Time
  786. 240000 480.00000
  787.  
  788. Energies (kJ/mol)
  789. Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
  790. 2.40357e+02 8.12912e+02 5.26005e+01 2.00570e+01 2.70810e+02
  791. Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
  792. 5.07081e+03 6.60540e+04 -2.62275e+03 -4.96245e+05 2.50194e+03
  793. Potential Kinetic En. Total Energy Conserved En. Temperature
  794. -4.23844e+05 5.17616e+04 -3.72083e+05 -4.26334e+05 2.99165e+02
  795. Pres. DC (bar) Pressure (bar) Constr. rmsd
  796. -2.01434e+02 -9.79823e+02 1.21086e-06
  797.  
  798.  
  799. DD step 249999 vol min/aver 0.799 load imb.: force 5.4% pme mesh/force 1.411
  800. Step Time
  801. 250000 500.00000
  802.  
  803. Energies (kJ/mol)
  804. Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
  805. 2.28704e+02 8.68927e+02 7.35099e+01 2.61438e+01 2.32411e+02
  806. Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
  807. 5.05470e+03 6.62132e+04 -2.62275e+03 -4.96219e+05 2.57929e+03
  808. Potential Kinetic En. Total Energy Conserved En. Temperature
  809. -4.23565e+05 5.15494e+04 -3.72016e+05 -4.26329e+05 2.97939e+02
  810. Pres. DC (bar) Pressure (bar) Constr. rmsd
  811. -2.01434e+02 -8.20525e+02 1.23531e-06
  812.  
  813.  
  814. DD step 259999 vol min/aver 0.827 load imb.: force 9.0% pme mesh/force 1.581
  815. Step Time
  816. 260000 520.00000
  817.  
  818. Energies (kJ/mol)
  819. Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
  820. 2.62460e+02 8.09991e+02 5.21439e+01 3.83512e+01 2.62797e+02
  821. Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
  822. 5.07602e+03 6.64889e+04 -2.62275e+03 -4.95934e+05 2.56524e+03
  823. Potential Kinetic En. Total Energy Conserved En. Temperature
  824. -4.23001e+05 5.17591e+04 -3.71242e+05 -4.26326e+05 2.99151e+02
  825. Pres. DC (bar) Pressure (bar) Constr. rmsd
  826. -2.01434e+02 -8.20384e+02 1.11261e-06
  827.  
  828.  
  829. DD step 269999 vol min/aver 0.866 load imb.: force 5.8% pme mesh/force 1.550
  830. Step Time
  831. 270000 540.00000
  832.  
  833. Energies (kJ/mol)
  834. Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
  835. 2.62757e+02 9.12090e+02 5.62107e+01 1.72326e+01 2.39519e+02
  836. Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
  837. 5.02868e+03 6.59665e+04 -2.62275e+03 -4.95225e+05 2.49561e+03
  838. Potential Kinetic En. Total Energy Conserved En. Temperature
  839. -4.22869e+05 5.23109e+04 -3.70558e+05 -4.26302e+05 3.02340e+02
  840. Pres. DC (bar) Pressure (bar) Constr. rmsd
  841. -2.01434e+02 -9.33155e+02 1.33632e-06
  842.  
  843.  
  844. DD step 279999 vol min/aver 0.800 load imb.: force 4.0% pme mesh/force 1.613
  845. Step Time
  846. 280000 560.00000
  847.  
  848. Energies (kJ/mol)
  849. Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
  850. 2.48800e+02 8.27957e+02 4.81323e+01 7.98191e+00 2.35326e+02
  851. Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
  852. 5.03502e+03 6.55403e+04 -2.62275e+03 -4.94719e+05 2.55864e+03
  853. Potential Kinetic En. Total Energy Conserved En. Temperature
  854. -4.22839e+05 5.18468e+04 -3.70992e+05 -4.26308e+05 2.99658e+02
  855. Pres. DC (bar) Pressure (bar) Constr. rmsd
  856. -2.01434e+02 -1.05402e+03 1.49640e-06
  857.  
  858.  
  859. DD step 289999 vol min/aver 0.814 load imb.: force 5.6% pme mesh/force 1.655
  860. Step Time
  861. 290000 580.00000
  862.  
  863. Energies (kJ/mol)
  864. Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
  865. 2.10537e+02 8.87622e+02 5.69040e+01 4.07754e+00 2.54655e+02
  866. Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
  867. 5.10105e+03 6.57219e+04 -2.62275e+03 -4.94863e+05 2.47439e+03
  868. Potential Kinetic En. Total Energy Conserved En. Temperature
  869. -4.22775e+05 5.21227e+04 -3.70652e+05 -4.26308e+05 3.01253e+02
  870. Pres. DC (bar) Pressure (bar) Constr. rmsd
  871. -2.01434e+02 -1.01462e+03 1.44348e-06
  872.  
  873.  
  874. DD step 299999 vol min/aver 0.849 load imb.: force 4.0% pme mesh/force 1.680
  875. Step Time
  876. 300000 600.00000
  877.  
  878. Energies (kJ/mol)
  879. Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
  880. 2.35960e+02 8.49085e+02 4.95551e+01 2.86609e+01 2.44244e+02
  881. Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
  882. 5.02728e+03 6.59180e+04 -2.62275e+03 -4.95682e+05 2.54417e+03
  883. Potential Kinetic En. Total Energy Conserved En. Temperature
  884. -4.23408e+05 5.07241e+04 -3.72684e+05 -4.26296e+05 2.93170e+02
  885. Pres. DC (bar) Pressure (bar) Constr. rmsd
  886. -2.01434e+02 -1.01293e+03 1.45703e-06
  887.  
  888.  
  889. DD step 309999 vol min/aver 0.792 load imb.: force 7.7% pme mesh/force 1.654
  890. Step Time
  891. 310000 620.00000
  892.  
  893. Energies (kJ/mol)
  894. Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
  895. 2.79550e+02 8.21869e+02 4.23894e+01 2.67873e+01 2.28741e+02
  896. Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
  897. 5.03145e+03 6.57536e+04 -2.62275e+03 -4.94328e+05 2.47416e+03
  898. Potential Kinetic En. Total Energy Conserved En. Temperature
  899. -4.22292e+05 5.22468e+04 -3.70046e+05 -4.26304e+05 3.01970e+02
  900. Pres. DC (bar) Pressure (bar) Constr. rmsd
  901. -2.01434e+02 -8.81644e+02 1.35911e-06
  902.  
  903.  
  904. DD step 319999 vol min/aver 0.819 load imb.: force 4.0% pme mesh/force 1.542
  905. Step Time
  906. 320000 640.00000
  907.  
  908. Energies (kJ/mol)
  909. Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
  910. 2.34595e+02 9.04364e+02 7.52962e+01 3.77478e+01 2.91130e+02
  911. Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
  912. 5.06777e+03 6.48789e+04 -2.62275e+03 -4.93625e+05 2.55573e+03
  913. Potential Kinetic En. Total Energy Conserved En. Temperature
  914. -4.22202e+05 5.18243e+04 -3.70378e+05 -4.26285e+05 2.99528e+02
  915. Pres. DC (bar) Pressure (bar) Constr. rmsd
  916. -2.01434e+02 -1.12284e+03 1.24230e-06
  917.  
  918.  
  919. DD step 329999 vol min/aver 0.831 load imb.: force 4.7% pme mesh/force 1.741
  920. Step Time
  921. 330000 660.00000
  922.  
  923. Energies (kJ/mol)
  924. Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
  925. 2.10282e+02 8.51836e+02 6.74899e+01 4.42646e+01 2.60894e+02
  926. Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
  927. 5.08878e+03 6.60451e+04 -2.62275e+03 -4.94720e+05 2.55338e+03
  928. Potential Kinetic En. Total Energy Conserved En. Temperature
  929. -4.22221e+05 5.20341e+04 -3.70187e+05 -4.26288e+05 3.00741e+02
  930. Pres. DC (bar) Pressure (bar) Constr. rmsd
  931. -2.01434e+02 -9.26365e+02 1.29566e-06
  932.  
  933.  
  934. DD step 339999 vol min/aver 0.804 load imb.: force 4.2% pme mesh/force 1.488
  935. Step Time
  936. 340000 680.00000
  937.  
  938. Energies (kJ/mol)
  939. Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
  940. 2.28929e+02 8.35112e+02 4.32736e+01 3.29489e+01 2.40315e+02
  941. Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
  942. 4.98391e+03 6.50579e+04 -2.62275e+03 -4.93592e+05 2.50750e+03
  943. Potential Kinetic En. Total Energy Conserved En. Temperature
  944. -4.22285e+05 5.19001e+04 -3.70385e+05 -4.26290e+05 2.99966e+02
  945. Pres. DC (bar) Pressure (bar) Constr. rmsd
  946. -2.01434e+02 -1.13730e+03 1.27468e-06
  947.  
  948.  
  949. DD step 349999 vol min/aver 0.833 load imb.: force 4.6% pme mesh/force 1.737
  950. Step Time
  951. 350000 700.00000
  952.  
  953. Energies (kJ/mol)
  954. Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
  955. 2.36201e+02 7.86544e+02 4.36519e+01 5.44619e+01 2.71932e+02
  956. Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
  957. 5.06541e+03 6.53469e+04 -2.62275e+03 -4.93528e+05 2.55160e+03
  958. Potential Kinetic En. Total Energy Conserved En. Temperature
  959. -4.21794e+05 5.24764e+04 -3.69318e+05 -4.26294e+05 3.03297e+02
  960. Pres. DC (bar) Pressure (bar) Constr. rmsd
  961. -2.01434e+02 -8.61437e+02 1.24392e-06
  962.  
  963.  
  964. DD step 359999 vol min/aver 0.827 load imb.: force 6.6% pme mesh/force 1.453
  965. Step Time
  966. 360000 720.00000
  967.  
  968. Energies (kJ/mol)
  969. Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
  970. 1.96544e+02 8.48812e+02 5.82798e+01 -4.97978e+00 2.73576e+02
  971. Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
  972. 5.09435e+03 6.53636e+04 -2.62275e+03 -4.94258e+05 2.57112e+03
  973. Potential Kinetic En. Total Energy Conserved En. Temperature
  974. -4.22479e+05 5.21529e+04 -3.70326e+05 -4.26295e+05 3.01428e+02
  975. Pres. DC (bar) Pressure (bar) Constr. rmsd
  976. -2.01434e+02 -1.03537e+03 1.32010e-06
  977.  
  978.  
  979. DD step 369999 vol min/aver 0.823 load imb.: force 16.8% pme mesh/force 1.925
  980. Step Time
  981. 370000 740.00000
  982.  
  983. Energies (kJ/mol)
  984. Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
  985. 2.79447e+02 8.31308e+02 7.77932e+01 4.09314e+01 2.41514e+02
  986. Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
  987. 5.09018e+03 6.55217e+04 -2.62275e+03 -4.94781e+05 2.53491e+03
  988. Potential Kinetic En. Total Energy Conserved En. Temperature
  989. -4.22786e+05 5.22080e+04 -3.70578e+05 -4.26276e+05 3.01746e+02
  990. Pres. DC (bar) Pressure (bar) Constr. rmsd
  991. -2.01434e+02 -9.97834e+02 1.16491e-06
  992.  
  993.  
  994. DD step 379999 vol min/aver 0.835 load imb.: force 10.4% pme mesh/force 1.727
  995. Step Time
  996. 380000 760.00000
  997.  
  998. Energies (kJ/mol)
  999. Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
  1000. 2.71396e+02 8.64702e+02 4.17204e+01 -2.26017e+01 2.28892e+02
  1001. Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
  1002. 5.10660e+03 6.64240e+04 -2.62275e+03 -4.95876e+05 2.46688e+03
  1003. Potential Kinetic En. Total Energy Conserved En. Temperature
  1004. -4.23117e+05 5.19892e+04 -3.71128e+05 -4.26275e+05 3.00481e+02
  1005. Pres. DC (bar) Pressure (bar) Constr. rmsd
  1006. -2.01434e+02 -8.48042e+02 1.29718e-06
  1007.  
  1008.  
  1009. DD step 389999 vol min/aver 0.886 load imb.: force 4.8% pme mesh/force 1.536
  1010. Step Time
  1011. 390000 780.00000
  1012.  
  1013. Energies (kJ/mol)
  1014. Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
  1015. 2.31007e+02 9.24487e+02 1.00445e+02 2.66370e+01 2.63921e+02
  1016. Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
  1017. 5.07572e+03 6.56874e+04 -2.62275e+03 -4.95669e+05 2.49512e+03
  1018. Potential Kinetic En. Total Energy Conserved En. Temperature
  1019. -4.23487e+05 5.17500e+04 -3.71737e+05 -4.26281e+05 2.99099e+02
  1020. Pres. DC (bar) Pressure (bar) Constr. rmsd
  1021. -2.01434e+02 -1.01886e+03 1.16932e-06
  1022.  
  1023.  
  1024. DD step 399999 vol min/aver 0.790 load imb.: force 2.9% pme mesh/force 1.623
  1025. Step Time
  1026. 400000 800.00000
  1027.  
  1028. Energies (kJ/mol)
  1029. Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
  1030. 2.42584e+02 8.08286e+02 5.84265e+01 2.24787e+01 2.46780e+02
  1031. Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
  1032. 5.01305e+03 6.50427e+04 -2.62275e+03 -4.94474e+05 2.50698e+03
  1033. Potential Kinetic En. Total Energy Conserved En. Temperature
  1034. -4.23155e+05 5.17978e+04 -3.71357e+05 -4.26289e+05 2.99375e+02
  1035. Pres. DC (bar) Pressure (bar) Constr. rmsd
  1036. -2.01434e+02 -1.14416e+03 1.33881e-06
  1037.  
  1038.  
  1039. DD step 409999 vol min/aver 0.820 load imb.: force 7.0% pme mesh/force 1.719
  1040. Step Time
  1041. 410000 820.00000
  1042.  
  1043. Energies (kJ/mol)
  1044. Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
  1045. 2.55219e+02 8.90880e+02 9.27021e+01 4.06968e+01 2.63568e+02
  1046. Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
  1047. 5.14654e+03 6.56352e+04 -2.62275e+03 -4.94481e+05 2.49502e+03
  1048. Potential Kinetic En. Total Energy Conserved En. Temperature
  1049. -4.22284e+05 5.14659e+04 -3.70818e+05 -4.26272e+05 2.97457e+02
  1050. Pres. DC (bar) Pressure (bar) Constr. rmsd
  1051. -2.01434e+02 -8.52130e+02 1.29305e-06
  1052.  
  1053.  
  1054. DD step 419999 vol min/aver 0.828 load imb.: force 5.8% pme mesh/force 1.780
  1055. Step Time
  1056. 420000 840.00000
  1057.  
  1058. Energies (kJ/mol)
  1059. Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
  1060. 2.64515e+02 9.15444e+02 4.72084e+01 -2.48946e-02 2.80004e+02
  1061. Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
  1062. 5.13217e+03 6.52254e+04 -2.62275e+03 -4.94716e+05 2.62324e+03
  1063. Potential Kinetic En. Total Energy Conserved En. Temperature
  1064. -4.22850e+05 5.17900e+04 -3.71060e+05 -4.26270e+05 2.99330e+02
  1065. Pres. DC (bar) Pressure (bar) Constr. rmsd
  1066. -2.01434e+02 -1.10020e+03 1.42180e-06
  1067.  
  1068.  
  1069. DD step 429999 vol min/aver 0.794 load imb.: force 6.2% pme mesh/force 1.515
  1070. Step Time
  1071. 430000 860.00000
  1072.  
  1073. Energies (kJ/mol)
  1074. Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
  1075. 2.32342e+02 8.55095e+02 7.07176e+01 3.48133e+01 2.46329e+02
  1076. Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
  1077. 5.06652e+03 6.64026e+04 -2.62275e+03 -4.95786e+05 2.55710e+03
  1078. Potential Kinetic En. Total Energy Conserved En. Temperature
  1079. -4.22943e+05 5.19439e+04 -3.71000e+05 -4.26272e+05 3.00220e+02
  1080. Pres. DC (bar) Pressure (bar) Constr. rmsd
  1081. -2.01434e+02 -9.08260e+02 1.29182e-06
  1082.  
  1083.  
  1084. DD step 439999 vol min/aver 0.816 load imb.: force 8.7% pme mesh/force 1.722
  1085. Step Time
  1086. 440000 880.00000
  1087.  
  1088. Energies (kJ/mol)
  1089. Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
  1090. 2.91747e+02 8.51897e+02 5.81535e+01 1.40027e+01 2.35604e+02
  1091. Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
  1092. 5.07194e+03 6.48898e+04 -2.62275e+03 -4.93306e+05 2.58562e+03
  1093. Potential Kinetic En. Total Energy Conserved En. Temperature
  1094. -4.21930e+05 5.12569e+04 -3.70673e+05 -4.26273e+05 2.96249e+02
  1095. Pres. DC (bar) Pressure (bar) Constr. rmsd
  1096. -2.01434e+02 -1.08407e+03 1.30449e-06
  1097.  
  1098.  
  1099. DD step 449999 vol min/aver 0.766 load imb.: force 5.7% pme mesh/force 1.658
  1100. Step Time
  1101. 450000 900.00000
  1102.  
  1103. Energies (kJ/mol)
  1104. Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
  1105. 2.99214e+02 8.32509e+02 6.68594e+01 -9.78734e+00 2.67082e+02
  1106. Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
  1107. 5.07624e+03 6.57714e+04 -2.62275e+03 -4.95771e+05 2.50908e+03
  1108. Potential Kinetic En. Total Energy Conserved En. Temperature
  1109. -4.23581e+05 5.21360e+04 -3.71445e+05 -4.26269e+05 3.01330e+02
  1110. Pres. DC (bar) Pressure (bar) Constr. rmsd
  1111. -2.01434e+02 -1.06368e+03 1.29658e-06
  1112.  
  1113.  
  1114. DD load balancing is limited by minimum cell size in dimension Y
  1115. DD step 459999 vol min/aver 0.832! load imb.: force 7.2% pme mesh/force 1.722
  1116. Step Time
  1117. 460000 920.00000
  1118.  
  1119. Energies (kJ/mol)
  1120. Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
  1121. 2.60207e+02 8.95190e+02 4.40810e+01 1.58321e+01 2.50058e+02
  1122. Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
  1123. 5.10301e+03 6.57602e+04 -2.62275e+03 -4.94722e+05 2.52403e+03
  1124. Potential Kinetic En. Total Energy Conserved En. Temperature
  1125. -4.22492e+05 5.24061e+04 -3.70086e+05 -4.26266e+05 3.02890e+02
  1126. Pres. DC (bar) Pressure (bar) Constr. rmsd
  1127. -2.01434e+02 -9.84153e+02 1.17320e-06
  1128.  
  1129.  
  1130. DD step 469999 vol min/aver 0.823 load imb.: force 8.3% pme mesh/force 1.677
  1131. Step Time
  1132. 470000 940.00000
  1133.  
  1134. Energies (kJ/mol)
  1135. Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
  1136. 2.68064e+02 8.76732e+02 5.53627e+01 1.22674e+01 2.61426e+02
  1137. Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
  1138. 5.13492e+03 6.64356e+04 -2.62275e+03 -4.95162e+05 2.53862e+03
  1139. Potential Kinetic En. Total Energy Conserved En. Temperature
  1140. -4.22202e+05 5.15088e+04 -3.70694e+05 -4.26235e+05 2.97704e+02
  1141. Pres. DC (bar) Pressure (bar) Constr. rmsd
  1142. -2.01434e+02 -6.16632e+02 1.33242e-06
  1143.  
  1144.  
  1145. DD step 479999 vol min/aver 0.806 load imb.: force 4.0% pme mesh/force 1.702
  1146. Step Time
  1147. 480000 960.00000
  1148.  
  1149. Energies (kJ/mol)
  1150. Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
  1151. 3.25108e+02 8.28924e+02 4.24795e+01 6.00288e+01 2.46319e+02
  1152. Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
  1153. 5.11839e+03 6.53210e+04 -2.62275e+03 -4.94022e+05 2.58092e+03
  1154. Potential Kinetic En. Total Energy Conserved En. Temperature
  1155. -4.22122e+05 5.19144e+04 -3.70207e+05 -4.26241e+05 3.00049e+02
  1156. Pres. DC (bar) Pressure (bar) Constr. rmsd
  1157. -2.01434e+02 -1.05570e+03 1.30069e-06
  1158.  
  1159.  
  1160. DD step 489999 vol min/aver 0.736 load imb.: force 5.2% pme mesh/force 1.704
  1161. Step Time
  1162. 490000 980.00000
  1163.  
  1164. Energies (kJ/mol)
  1165. Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
  1166. 2.87984e+02 8.30154e+02 7.83333e+01 3.83082e+01 2.30068e+02
  1167. Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
  1168. 5.03306e+03 6.52440e+04 -2.62275e+03 -4.93817e+05 2.61520e+03
  1169. Potential Kinetic En. Total Energy Conserved En. Temperature
  1170. -4.22083e+05 5.17565e+04 -3.70326e+05 -4.26230e+05 2.99136e+02
  1171. Pres. DC (bar) Pressure (bar) Constr. rmsd
  1172. -2.01434e+02 -1.02779e+03 1.31726e-06
  1173.  
  1174.  
  1175. DD step 499999 vol min/aver 0.780 load imb.: force 4.4% pme mesh/force 1.597
  1176. Step Time
  1177. 500000 1000.00000
  1178.  
  1179. Writing checkpoint, step 500000 at Sat Jun 5 19:35:36 2021
  1180.  
  1181.  
  1182. Energies (kJ/mol)
  1183. Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
  1184. 2.14297e+02 9.14571e+02 4.05245e+01 -6.60391e+00 2.46421e+02
  1185. Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
  1186. 5.04188e+03 6.61173e+04 -2.62275e+03 -4.95430e+05 2.53993e+03
  1187. Potential Kinetic En. Total Energy Conserved En. Temperature
  1188. -4.22944e+05 5.20744e+04 -3.70870e+05 -4.26222e+05 3.00974e+02
  1189. Pres. DC (bar) Pressure (bar) Constr. rmsd
  1190. -2.01434e+02 -8.57011e+02 1.43072e-06
  1191.  
  1192.  
  1193. Energy conservation over simulation part #1 of length 1000 ns, time 0 to 1000 ns
  1194. Conserved energy drift: 2.97e-05 kJ/mol/ps per atom
  1195.  
  1196.  
  1197. <====== ############### ==>
  1198. <==== A V E R A G E S ====>
  1199. <== ############### ======>
  1200.  
  1201. Statistics over 500001 steps using 51 frames
  1202.  
  1203. Energies (kJ/mol)
  1204. Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
  1205. 2.46717e+02 8.45758e+02 5.64148e+01 4.35527e+01 2.60359e+02
  1206. Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
  1207. 5.08330e+03 6.59721e+04 -2.62275e+03 -4.96247e+05 2.56202e+03
  1208. Potential Kinetic En. Total Energy Conserved En. Temperature
  1209. -4.23800e+05 5.18907e+04 -3.71909e+05 -4.26329e+05 2.99912e+02
  1210. Pres. DC (bar) Pressure (bar) Constr. rmsd
  1211. -2.01434e+02 -1.01623e+03 0.00000e+00
  1212.  
  1213. Total Virial (kJ/mol)
  1214. 2.38989e+04 1.58331e+02 -1.67534e+02
  1215. 1.58287e+02 2.39290e+04 9.19167e+01
  1216. -1.67521e+02 9.19728e+01 2.39353e+04
  1217.  
  1218. Pressure (bar)
  1219. -1.01184e+03 -2.51808e+01 2.20000e+01
  1220. -2.51739e+01 -1.02016e+03 -1.17192e+01
  1221. 2.19981e+01 -1.17278e+01 -1.01669e+03
  1222.  
  1223. T-Protein T-non-Protein
  1224. 2.98009e+02 2.99957e+02
  1225.  
  1226.  
  1227. M E G A - F L O P S A C C O U N T I N G
  1228.  
  1229. NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels
  1230. RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table
  1231. W3=SPC/TIP3p W4=TIP4p (single or pairs)
  1232. V&F=Potential and force V=Potential only F=Force only
  1233.  
  1234. Computing: M-Number M-Flops % Flops
  1235. -----------------------------------------------------------------------------
  1236. Pair Search distance check 170009.888240 1530088.994 0.2
  1237. NxN Ewald Elec. + LJ [F] 5338683.455792 352353108.082 51.4
  1238. NxN Ewald Elec. + LJ [V&F] 544.332368 58243.563 0.0
  1239. NxN Ewald Elec. [F] 5128977.323760 312867616.749 45.6
  1240. NxN Ewald Elec. [V&F] 522.698928 43906.710 0.0
  1241. 1,4 nonbonded interactions 410.000820 36900.074 0.0
  1242. Calc Weights 30871.561743 1111376.223 0.2
  1243. Spread Q Bspline 658593.317184 1317186.634 0.2
  1244. Gather F Bspline 658593.317184 3951559.903 0.6
  1245. 3D-FFT 1395170.790336 11161366.323 1.6
  1246. Solve PME 1936.003872 123904.248 0.0
  1247. Reset In Box 257.283081 771.849 0.0
  1248. CG-CoM 257.303662 771.911 0.0
  1249. Bonds 90.000180 5310.011 0.0
  1250. Angles 310.000620 52080.104 0.0
  1251. Propers 20.000040 4580.009 0.0
  1252. RB-Dihedrals 330.000660 81510.163 0.0
  1253. Virial 1.104711 19.885 0.0
  1254. Stop-CM 1.070212 10.702 0.0
  1255. Calc-Ekin 2058.141162 55569.811 0.0
  1256. Lincs 90.000540 5400.032 0.0
  1257. Lincs-Mat 600.003600 2400.014 0.0
  1258. Constraint-V 10150.540602 91354.865 0.0
  1259. Constraint-Vir 1.026171 24.628 0.0
  1260. Settle 3323.519941 1229702.378 0.2
  1261. -----------------------------------------------------------------------------
  1262. Total 686084763.868 100.0
  1263. -----------------------------------------------------------------------------
  1264.  
  1265.  
  1266. D O M A I N D E C O M P O S I T I O N S T A T I S T I C S
  1267.  
  1268. av. #atoms communicated per step for force: 2 x 85547.0
  1269.  
  1270.  
  1271. Dynamic load balancing report:
  1272. DLB was permanently on during the run per user request.
  1273. Average load imbalance: 6.1%.
  1274. The balanceable part of the MD step is 53%, load imbalance is computed from this.
  1275. Part of the total run time spent waiting due to load imbalance: 3.3%.
  1276. Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % Y 0 %
  1277. Average PME mesh/force load: 1.609
  1278. Part of the total run time spent waiting due to PP/PME imbalance: 25.8 %
  1279.  
  1280. NOTE: 25.8 % performance was lost because the PME ranks
  1281. had more work to do than the PP ranks.
  1282. You might want to increase the number of PME ranks
  1283. or increase the cut-off and the grid spacing.
  1284.  
  1285.  
  1286. 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
  1287.  
  1288. On 24 MPI ranks doing PP, each using 4 OpenMP threads, and
  1289. on 8 MPI ranks doing PME, each using 4 OpenMP threads
  1290.  
  1291. Computing: Num Num Call Wall time Giga-Cycles
  1292. Ranks Threads Count (s) total sum %
  1293. -----------------------------------------------------------------------------
  1294. Domain decomp. 24 4 12501 16.417 3301.993 1.9
  1295. DD comm. load 24 4 12500 0.149 29.882 0.0
  1296. DD comm. bounds 24 4 12501 1.373 276.193 0.2
  1297. Send X to PME 24 4 500001 1.357 272.890 0.2
  1298. Neighbor search 24 4 12501 19.693 3960.957 2.2
  1299. Comm. coord. 24 4 487500 76.302 15346.816 8.7
  1300. Force 24 4 500001 249.118 50105.781 28.3
  1301. Wait + Comm. F 24 4 500001 71.082 14296.879 8.1
  1302. PME mesh * 8 4 500001 596.020 39959.752 22.6
  1303. PME wait for PP * 62.956 4220.853 2.4
  1304. Wait + Recv. PME F 24 4 500001 191.683 38553.754 21.8
  1305. NB X/F buffer ops. 24 4 1475001 15.307 3078.643 1.7
  1306. Write traj. 24 4 51 0.107 21.422 0.0
  1307. Update 24 4 500001 2.811 565.377 0.3
  1308. Constraints 24 4 500003 4.654 936.007 0.5
  1309. Comm. energies 24 4 50001 6.291 1265.414 0.7
  1310. Rest 2.815 566.250 0.3
  1311. -----------------------------------------------------------------------------
  1312. Total 659.157 176771.013 100.0
  1313. -----------------------------------------------------------------------------
  1314. (*) Note that with separate PME ranks, the walltime column actually sums to
  1315. twice the total reported, but the cycle count total and % are correct.
  1316. -----------------------------------------------------------------------------
  1317. Breakdown of PME mesh computation
  1318. -----------------------------------------------------------------------------
  1319. PME redist. X/F 8 4 1000002 182.735 12251.344 6.9
  1320. PME spread 8 4 500001 103.814 6960.109 3.9
  1321. PME gather 8 4 500001 68.290 4578.446 2.6
  1322. PME 3D-FFT 8 4 1000002 49.863 3343.004 1.9
  1323. PME 3D-FFT Comm. 8 4 2000004 184.824 12391.377 7.0
  1324. PME solve Elec 8 4 500001 5.211 349.360 0.2
  1325. -----------------------------------------------------------------------------
  1326.  
  1327. Core t (s) Wall t (s) (%)
  1328. Time: 84371.660 659.157 12799.9
  1329. (ns/day) (hour/ns)
  1330. Performance: 131.077 0.183
  1331. Finished mdrun on rank 0 Sat Jun 5 19:35:36 2021
  1332.  
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