API tools faq
paste
Advertisement
Guest User

Untitled

a guest
Aug 29th, 2012
319
0
Never
Add comment
Not a member of Pastebin yet? Sign Up, it unlocks many cool features!
text 11.92 KB | None | 0 0
raw download clone embed print report
  1. [mgx@cmbcluster testing]$ /shared/openmpi-1.6.1/gcc/bin/mpirun --mca btl tcp,self,sm --mca btl_tcp_if_include eth0 -np 24 -machinefile /home/mgx/testing/nodefile -npernode 12 /shared/nwchem-6.1.1/bin/nwchem /home/mgx/testing/nwchem.nw
  2. argument 1 = /home/mgx/testing/nwchem.nw
  3. All connections between all procs tested: SUCCESS
  4.  
  5.  
  6.  
  7.  
  8. Northwest Computational Chemistry Package (NWChem) 6.1.1
  9. --------------------------------------------------------
  10.  
  11.  
  12. Environmental Molecular Sciences Laboratory
  13. Pacific Northwest National Laboratory
  14. Richland, WA 99352
  15.  
  16. Copyright (c) 1994-2012
  17. Pacific Northwest National Laboratory
  18. Battelle Memorial Institute
  19.  
  20. NWChem is an open-source computational chemistry package
  21. distributed under the terms of the
  22. Educational Community License (ECL) 2.0
  23. A copy of the license is included with this distribution
  24. in the LICENSE.TXT file
  25.  
  26. ACKNOWLEDGMENT
  27. --------------
  28.  
  29. This software and its documentation were developed at the
  30. EMSL at Pacific Northwest National Laboratory, a multiprogram
  31. national laboratory, operated for the U.S. Department of Energy
  32. by Battelle under Contract Number DE-AC05-76RL01830. Support
  33. for this work was provided by the Department of Energy Office
  34. of Biological and Environmental Research, Office of Basic
  35. Energy Sciences, and the Office of Advanced Scientific Computing.
  36.  
  37.  
  38. Job information
  39. ---------------
  40.  
  41. hostname = node034
  42. program = /shared/nwchem-6.1.1/bin/nwchem
  43. date = Wed Aug 29 17:37:09 2012
  44.  
  45. compiled = Tue_Aug_28_20:33:19_2012
  46. source = /shared/build/nwchem-6.1.1-src
  47. nwchem branch = 6.1.1
  48. input = /home/mgx/testing/nwchem.nw
  49. prefix = h2o.
  50. data base = ./h2o.db
  51. status = startup
  52. nproc = 24
  53. time left = -1s
  54.  
  55.  
  56.  
  57. Memory information
  58. ------------------
  59.  
  60. heap = 13107201 doubles = 100.0 Mbytes
  61. stack = 13107201 doubles = 100.0 Mbytes
  62. global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack)
  63. total = 52428802 doubles = 400.0 Mbytes
  64. verify = yes
  65. hardfail = no
  66.  
  67.  
  68. Directory information
  69. ---------------------
  70.  
  71. 0 permanent = .
  72. 0 scratch = .
  73.  
  74.  
  75.  
  76.  
  77. NWChem Input Module
  78. -------------------
  79.  
  80.  
  81. Water geometry optimization in cc-pvdz basis set
  82. ------------------------------------------------
  83.  
  84. Scaling coordinates for geometry "geometry" by 1.889725989
  85. (inverse scale = 0.529177249)
  86.  
  87. C2V symmetry detected
  88.  
  89. ------
  90. auto-z
  91. ------
  92.  
  93.  
  94. Geometry "geometry" -> ""
  95. -------------------------
  96.  
  97. Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
  98.  
  99. No. Tag Charge X Y Z
  100. ---- ---------------- ---------- -------------- -------------- --------------
  101. 1 O 8.0000 0.00000000 0.00000000 0.14800000
  102. 2 H 1.0000 -0.74000000 0.00000000 -0.59200000
  103. 3 H 1.0000 0.74000000 0.00000000 -0.59200000
  104.  
  105. Atomic Mass
  106. -----------
  107.  
  108. O 15.994910
  109. H 1.007825
  110.  
  111.  
  112. Effective nuclear repulsion energy (a.u.) 8.4480348162
  113.  
  114. Nuclear Dipole moment (a.u.)
  115. ----------------------------
  116. X Y Z
  117. ---------------- ---------------- ----------------
  118. 0.0000000000 0.0000000000 0.0000000000
  119.  
  120. Symmetry information
  121. --------------------
  122.  
  123. Group name C2v
  124. Group number 16
  125. Group order 4
  126. No. of unique centers 2
  127.  
  128. Symmetry unique atoms
  129.  
  130. 1 2
  131.  
  132.  
  133.  
  134. Z-matrix (autoz)
  135. --------
  136.  
  137. Units are Angstrom for bonds and degrees for angles
  138.  
  139. Type Name I J K L M Value
  140. ----------- -------- ----- ----- ----- ----- ----- ----------
  141. 1 Stretch 1 2 1.04652
  142. 2 Stretch 1 3 1.04652
  143. 3 Bend 2 1 3 90.00000
  144.  
  145.  
  146. XYZ format geometry
  147. -------------------
  148. 3
  149. geometry
  150. O 0.00000000 0.00000000 0.14800000
  151. H -0.74000000 0.00000000 -0.59200000
  152. H 0.74000000 0.00000000 -0.59200000
  153.  
  154. ==============================================================================
  155. internuclear distances
  156. ------------------------------------------------------------------------------
  157. center one | center two | atomic units | angstroms
  158. ------------------------------------------------------------------------------
  159. 2 H | 1 O | 1.97763 | 1.04652
  160. 3 H | 1 O | 1.97763 | 1.04652
  161. ------------------------------------------------------------------------------
  162. number of included internuclear distances: 2
  163. ==============================================================================
  164.  
  165.  
  166.  
  167. ==============================================================================
  168. internuclear angles
  169. ------------------------------------------------------------------------------
  170. center 1 | center 2 | center 3 | degrees
  171. ------------------------------------------------------------------------------
  172. 2 H | 1 O | 3 H | 90.00
  173. ------------------------------------------------------------------------------
  174. number of included internuclear angles: 1
  175. ==============================================================================
  176.  
  177.  
  178.  
  179. library name resolved from: .nwchemrc
  180. library file name is: </shared/nwchem-6.1.1/data/libraries/>
  181.  
  182. Basis "ao basis" -> "" (cartesian)
  183. -----
  184. H (Hydrogen)
  185. ------------
  186. Exponent Coefficients
  187. -------------- ---------------------------------------------------------
  188. 1 S 1.30100000E+01 0.019685
  189. 1 S 1.96200000E+00 0.137977
  190. 1 S 4.44600000E-01 0.478148
  191.  
  192. 2 S 1.22000000E-01 1.000000
  193.  
  194. 3 P 7.27000000E-01 1.000000
  195.  
  196. O (Oxygen)
  197. ----------
  198. Exponent Coefficients
  199. -------------- ---------------------------------------------------------
  200. 1 S 1.17200000E+04 0.000710
  201. 1 S 1.75900000E+03 0.005470
  202. 1 S 4.00800000E+02 0.027837
  203. 1 S 1.13700000E+02 0.104800
  204. 1 S 3.70300000E+01 0.283062
  205. 1 S 1.32700000E+01 0.448719
  206. 1 S 5.02500000E+00 0.270952
  207. 1 S 1.01300000E+00 0.015458
  208.  
  209. 2 S 1.17200000E+04 -0.000160
  210. 2 S 1.75900000E+03 -0.001263
  211. 2 S 4.00800000E+02 -0.006267
  212. 2 S 1.13700000E+02 -0.025716
  213. 2 S 3.70300000E+01 -0.070924
  214. 2 S 1.32700000E+01 -0.165411
  215. 2 S 5.02500000E+00 -0.116955
  216. 2 S 1.01300000E+00 0.557368
  217.  
  218. 3 S 3.02300000E-01 1.000000
  219.  
  220. 4 P 1.77000000E+01 0.043018
  221. 4 P 3.85400000E+00 0.228913
  222. 4 P 1.04600000E+00 0.508728
  223.  
  224. 5 P 2.75300000E-01 1.000000
  225.  
  226. 6 D 1.18500000E+00 1.000000
  227.  
  228.  
  229.  
  230. Summary of "ao basis" -> "" (cartesian)
  231. ------------------------------------------------------------------------------
  232. Tag Description Shells Functions and Types
  233. ---------------- ------------------------------ ------ ---------------------
  234. H cc-pvdz 3 5 2s1p
  235. O cc-pvdz 6 15 3s2p1d
  236.  
  237.  
  238.  
  239. Deleted DRIVER restart files
  240.  
  241.  
  242.  
  243. NWChem Geometry Optimization
  244. ----------------------------
  245.  
  246.  
  247.  
  248.  
  249. Water geometry optimization in cc-pvdz basis set
  250.  
  251.  
  252. maximum gradient threshold (gmax) = 0.000450
  253. rms gradient threshold (grms) = 0.000300
  254. maximum cartesian step threshold (xmax) = 0.001800
  255. rms cartesian step threshold (xrms) = 0.001200
  256. fixed trust radius (trust) = 0.300000
  257. maximum step size to saddle (sadstp) = 0.100000
  258. energy precision (eprec) = 1.0D-07
  259. maximum number of steps (nptopt) = 20
  260. initial hessian option (inhess) = 0
  261. line search option (linopt) = 1
  262. hessian update option (modupd) = 1
  263. saddle point option (modsad) = 0
  264. initial eigen-mode to follow (moddir) = 0
  265. initial variable to follow (vardir) = 0
  266. follow first negative mode (firstneg) = T
  267. apply conjugacy (opcg) = F
  268. source of zmatrix = autoz
  269.  
  270.  
  271. -------------------
  272. Energy Minimization
  273. -------------------
  274.  
  275.  
  276. Names of Z-matrix variables
  277. 1 2 3
  278.  
  279. Variables with the same non-blank name are constrained to be equal
  280.  
  281.  
  282. Using diagonal initial Hessian
  283. Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10
  284.  
  285. --------
  286. Step 0
  287. --------
  288.  
  289.  
  290. Geometry "geometry" -> "geometry"
  291. ---------------------------------
  292.  
  293. Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
  294.  
  295. No. Tag Charge X Y Z
  296. ---- ---------------- ---------- -------------- -------------- --------------
  297. 1 O 8.0000 0.00000000 0.00000000 0.14800000
  298. 2 H 1.0000 -0.74000000 0.00000000 -0.59200000
  299. 3 H 1.0000 0.74000000 0.00000000 -0.59200000
  300.  
  301. Atomic Mass
  302. -----------
  303.  
  304. O 15.994910
  305. H 1.007825
  306.  
  307.  
  308. Effective nuclear repulsion energy (a.u.) 8.4480348162
  309.  
  310. Nuclear Dipole moment (a.u.)
  311. ----------------------------
  312. X Y Z
  313. ---------------- ---------------- ----------------
  314. 0.0000000000 0.0000000000 0.0000000000
  315.  
  316. Symmetry information
  317. --------------------
  318.  
  319. Group name C2v
  320. Group number 16
  321. Group order 4
  322. No. of unique centers 2
  323.  
  324. Symmetry unique atoms
  325.  
  326. 1 2
  327.  
  328. NWChem SCF Module
  329. -----------------
  330.  
  331.  
  332. Water geometry optimization in cc-pvdz basis set
  333.  
  334.  
  335.  
  336. ao basis = "ao basis"
  337. functions = 25
  338. atoms = 3
  339. closed shells = 5
  340. open shells = 0
  341. charge = 0.00
  342. wavefunction = RHF
  343. input vectors = atomic
  344. output vectors = ./h2o.movecs
  345. use symmetry = T
  346. symmetry adapt = T
  347.  
  348. 12:Segmentation Violation error, status=: 11
  349. (rank:12 hostname:node033 pid:10675):ARMCI DASSERT fail. ../../ga-5-1/armci/src/common/signaltrap.c:SigSegvHandler():310 cond:0
  350. Last System Error Message from Task 12:: No such file or directory
  351. ^Cmpirun: killing job...
Advertisement
Add Comment
Please, Sign In to add comment
Advertisement
Public Pastes
Advertisement
We use cookies for various purposes including analytics. By continuing to use Pastebin, you agree to our use of cookies as described in the Cookies Policy.  OK, I Understand
Not a member of Pastebin yet?
Sign Up, it unlocks many cool features!