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  1. Input:
  2. &gateway
  3. coord
  4. /home/si93yaq/biaryl/mecn5/backup/mecn-zts_step05.xyz
  5. basis
  6. ano-rcc-vdzp
  7. &seward
  8. expert
  9. chol
  10.  
  11. Output:
  12. --- Start Module: seward at Mon Jul 10 08:48:55 2017
  13. ----------------------------------------------------------------------------------------------------
  14. DGA/MPI-2 Parallel Environment: 8 Molcas's processes are running on 1 node(s) x 8 cores each
  15. ----------------------------------------------------------------------------------------------------
  16.  
  17. ()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
  18.  
  19. &SEWARD
  20.  
  21. launched 8 MPI processes, running in PARALLEL mode (work-sharing enabled)
  22. available to each process: 8.0 GB of memory, 1 thread
  23. ()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
  24.  
  25. ###############################################################################
  26. ###############################################################################
  27. ### ###
  28. ### ###
  29. ### ###
  30. ### WARNING: EXPERT option is ON! ###
  31. ### ###
  32. ### ###
  33. ###############################################################################
  34. ###############################################################################
  35. SEWARD will generate:
  36. Multipole Moment integrals up to order 2
  37. Kinetic Energy integrals
  38. Nuclear Attraction integrals (point charge)
  39. One-Electron Hamiltonian integrals
  40. Velocity integrals
  41. Relativistic Douglas-Kroll-Hess integrals:
  42. - Parametrization : EXP
  43. - DKH order of Hamiltonian: 2
  44. - DKH order of Properties : 0
  45. - multipole moment operators
  46. - electric potential operators
  47. - contact operators
  48. Atomic mean-field integrals
  49. Cholesky decomposed two-electron repulsion integrals
  50. - CD Threshold: 0.10E-03
  51.  
  52. Integrals are discarded if absolute value <: 0.10E-39
  53. Integral cutoff threshold is set to <: 0.10E-39
  54.  
  55. ++ SO/AO info:
  56. -----------
  57.  
  58. **************************************************
  59. ********** Petite list Basis Functions ***********
  60. **************************************************
  61.  
  62.  
  63. Basis functions generated by E
  64.  
  65. Basis Label Type Center
  66. 1 C1 1s 1
  67. 2 C1 2s 1
  68. 3 C1 3s 1
  69. 4 C1 2px 1
  70. 5 C1 3px 1
  71. 6 C1 2py 1
  72. 7 C1 3py 1
  73. 8 C1 2pz 1
  74. 9 C1 3pz 1
  75. 10 C1 3d2- 1
  76. 11 C1 3d1- 1
  77. 12 C1 3d0 1
  78. 13 C1 3d1+ 1
  79. 14 C1 3d2+ 1
  80. 15 C2 1s 2
  81. 16 C2 2s 2
  82. 17 C2 3s 2
  83. 18 C2 2px 2
  84. 19 C2 3px 2
  85. 20 C2 2py 2
  86. 21 C2 3py 2
  87. 22 C2 2pz 2
  88. 23 C2 3pz 2
  89. 24 C2 3d2- 2
  90. 25 C2 3d1- 2
  91. 26 C2 3d0 2
  92. 27 C2 3d1+ 2
  93. 28 C2 3d2+ 2
  94. 29 C3 1s 3
  95. 30 C3 2s 3
  96. 31 C3 3s 3
  97. 32 C3 2px 3
  98. 33 C3 3px 3
  99. 34 C3 2py 3
  100. 35 C3 3py 3
  101. 36 C3 2pz 3
  102. 37 C3 3pz 3
  103. 38 C3 3d2- 3
  104. 39 C3 3d1- 3
  105. 40 C3 3d0 3
  106. 41 C3 3d1+ 3
  107. 42 C3 3d2+ 3
  108. 43 C4 1s 4
  109. 44 C4 2s 4
  110. 45 C4 3s 4
  111. 46 C4 2px 4
  112. 47 C4 3px 4
  113. 48 C4 2py 4
  114. 49 C4 3py 4
  115. 50 C4 2pz 4
  116. 51 C4 3pz 4
  117. 52 C4 3d2- 4
  118. 53 C4 3d1- 4
  119. 54 C4 3d0 4
  120. 55 C4 3d1+ 4
  121. 56 C4 3d2+ 4
  122. 57 C5 1s 5
  123. 58 C5 2s 5
  124. 59 C5 3s 5
  125. 60 C5 2px 5
  126. 61 C5 3px 5
  127. 62 C5 2py 5
  128. 63 C5 3py 5
  129. 64 C5 2pz 5
  130. 65 C5 3pz 5
  131. 66 C5 3d2- 5
  132. 67 C5 3d1- 5
  133. 68 C5 3d0 5
  134. 69 C5 3d1+ 5
  135. 70 C5 3d2+ 5
  136. 71 C6 1s 6
  137. 72 C6 2s 6
  138. 73 C6 3s 6
  139. 74 C6 2px 6
  140. 75 C6 3px 6
  141. 76 C6 2py 6
  142. 77 C6 3py 6
  143. 78 C6 2pz 6
  144. 79 C6 3pz 6
  145. 80 C6 3d2- 6
  146. 81 C6 3d1- 6
  147. 82 C6 3d0 6
  148. 83 C6 3d1+ 6
  149. 84 C6 3d2+ 6
  150. 85 H7 1s 7
  151. 86 H7 2s 7
  152. 87 H7 2px 7
  153. 88 H7 2py 7
  154. 89 H7 2pz 7
  155. 90 H8 1s 8
  156. 91 H8 2s 8
  157. 92 H8 2px 8
  158. 93 H8 2py 8
  159. 94 H8 2pz 8
  160. 95 H9 1s 9
  161. 96 H9 2s 9
  162. 97 H9 2px 9
  163. 98 H9 2py 9
  164. 99 H9 2pz 9
  165. 100 H10 1s 10
  166. 101 H10 2s 10
  167. 102 H10 2px 10
  168. 103 H10 2py 10
  169. 104 H10 2pz 10
  170. 105 C11 1s 11
  171. 106 C11 2s 11
  172. 107 C11 3s 11
  173. 108 C11 2px 11
  174. 109 C11 3px 11
  175. 110 C11 2py 11
  176. 111 C11 3py 11
  177. 112 C11 2pz 11
  178. 113 C11 3pz 11
  179. 114 C11 3d2- 11
  180. 115 C11 3d1- 11
  181. 116 C11 3d0 11
  182. 117 C11 3d1+ 11
  183. 118 C11 3d2+ 11
  184. 119 H12 1s 12
  185. 120 H12 2s 12
  186. 121 H12 2px 12
  187. 122 H12 2py 12
  188. 123 H12 2pz 12
  189. 124 H13 1s 13
  190. 125 H13 2s 13
  191. 126 H13 2px 13
  192. 127 H13 2py 13
  193. 128 H13 2pz 13
  194. 129 N14 1s 14
  195. 130 N14 2s 14
  196. 131 N14 3s 14
  197. 132 N14 2px 14
  198. 133 N14 3px 14
  199. 134 N14 2py 14
  200. 135 N14 3py 14
  201. 136 N14 2pz 14
  202. 137 N14 3pz 14
  203. 138 N14 3d2- 14
  204. 139 N14 3d1- 14
  205. 140 N14 3d0 14
  206. 141 N14 3d1+ 14
  207. 142 N14 3d2+ 14
  208. 143 H15 1s 15
  209. 144 H15 2s 15
  210. 145 H15 2px 15
  211. 146 H15 2py 15
  212. 147 H15 2pz 15
  213. 148 S16 1s 16
  214. 149 S16 2s 16
  215. 150 S16 3s 16
  216. 151 S16 4s 16
  217. 152 S16 2px 16
  218. 153 S16 3px 16
  219. 154 S16 4px 16
  220. 155 S16 2py 16
  221. 156 S16 3py 16
  222. 157 S16 4py 16
  223. 158 S16 2pz 16
  224. 159 S16 3pz 16
  225. 160 S16 4pz 16
  226. 161 S16 3d2- 16
  227. 162 S16 3d1- 16
  228. 163 S16 3d0 16
  229. 164 S16 3d1+ 16
  230. 165 S16 3d2+ 16
  231. 166 O17 1s 17
  232. 167 O17 2s 17
  233. 168 O17 3s 17
  234. 169 O17 2px 17
  235. 170 O17 3px 17
  236. 171 O17 2py 17
  237. 172 O17 3py 17
  238. 173 O17 2pz 17
  239. 174 O17 3pz 17
  240. 175 O17 3d2- 17
  241. 176 O17 3d1- 17
  242. 177 O17 3d0 17
  243. 178 O17 3d1+ 17
  244. 179 O17 3d2+ 17
  245. 180 O18 1s 18
  246. 181 O18 2s 18
  247. 182 O18 3s 18
  248. 183 O18 2px 18
  249. 184 O18 3px 18
  250. 185 O18 2py 18
  251. 186 O18 3py 18
  252. 187 O18 2pz 18
  253. 188 O18 3pz 18
  254. 189 O18 3d2- 18
  255. 190 O18 3d1- 18
  256. 191 O18 3d0 18
  257. 192 O18 3d1+ 18
  258. 193 O18 3d2+ 18
  259. 194 C19 1s 19
  260. 195 C19 2s 19
  261. 196 C19 3s 19
  262. 197 C19 2px 19
  263. 198 C19 3px 19
  264. 199 C19 2py 19
  265. 200 C19 3py 19
  266. 201 C19 2pz 19
  267. 202 C19 3pz 19
  268. 203 C19 3d2- 19
  269. 204 C19 3d1- 19
  270. 205 C19 3d0 19
  271. 206 C19 3d1+ 19
  272. 207 C19 3d2+ 19
  273. 208 C20 1s 20
  274. 209 C20 2s 20
  275. 210 C20 3s 20
  276. 211 C20 2px 20
  277. 212 C20 3px 20
  278. 213 C20 2py 20
  279. 214 C20 3py 20
  280. 215 C20 2pz 20
  281. 216 C20 3pz 20
  282. 217 C20 3d2- 20
  283. 218 C20 3d1- 20
  284. 219 C20 3d0 20
  285. 220 C20 3d1+ 20
  286. 221 C20 3d2+ 20
  287. 222 C21 1s 21
  288. 223 C21 2s 21
  289. 224 C21 3s 21
  290. 225 C21 2px 21
  291. 226 C21 3px 21
  292. 227 C21 2py 21
  293. 228 C21 3py 21
  294. 229 C21 2pz 21
  295. 230 C21 3pz 21
  296. 231 C21 3d2- 21
  297. 232 C21 3d1- 21
  298. 233 C21 3d0 21
  299. 234 C21 3d1+ 21
  300. 235 C21 3d2+ 21
  301. 236 C22 1s 22
  302. 237 C22 2s 22
  303. 238 C22 3s 22
  304. 239 C22 2px 22
  305. 240 C22 3px 22
  306. 241 C22 2py 22
  307. 242 C22 3py 22
  308. 243 C22 2pz 22
  309. 244 C22 3pz 22
  310. 245 C22 3d2- 22
  311. 246 C22 3d1- 22
  312. 247 C22 3d0 22
  313. 248 C22 3d1+ 22
  314. 249 C22 3d2+ 22
  315. 250 H23 1s 23
  316. 251 H23 2s 23
  317. 252 H23 2px 23
  318. 253 H23 2py 23
  319. 254 H23 2pz 23
  320. 255 C24 1s 24
  321. 256 C24 2s 24
  322. 257 C24 3s 24
  323. 258 C24 2px 24
  324. 259 C24 3px 24
  325. 260 C24 2py 24
  326. 261 C24 3py 24
  327. 262 C24 2pz 24
  328. 263 C24 3pz 24
  329. 264 C24 3d2- 24
  330. 265 C24 3d1- 24
  331. 266 C24 3d0 24
  332. 267 C24 3d1+ 24
  333. 268 C24 3d2+ 24
  334. 269 H25 1s 25
  335. 270 H25 2s 25
  336. 271 H25 2px 25
  337. 272 H25 2py 25
  338. 273 H25 2pz 25
  339. 274 C26 1s 26
  340. 275 C26 2s 26
  341. 276 C26 3s 26
  342. 277 C26 2px 26
  343. 278 C26 3px 26
  344. 279 C26 2py 26
  345. 280 C26 3py 26
  346. 281 C26 2pz 26
  347. 282 C26 3pz 26
  348. 283 C26 3d2- 26
  349. 284 C26 3d1- 26
  350. 285 C26 3d0 26
  351. 286 C26 3d1+ 26
  352. 287 C26 3d2+ 26
  353. 288 H27 1s 27
  354. 289 H27 2s 27
  355. 290 H27 2px 27
  356. 291 H27 2py 27
  357. 292 H27 2pz 27
  358. 293 H28 1s 28
  359. 294 H28 2s 28
  360. 295 H28 2px 28
  361. 296 H28 2py 28
  362. 297 H28 2pz 28
  363. 298 C29 1s 29
  364. 299 C29 2s 29
  365. 300 C29 3s 29
  366. 301 C29 2px 29
  367. 302 C29 3px 29
  368. 303 C29 2py 29
  369. 304 C29 3py 29
  370. 305 C29 2pz 29
  371. 306 C29 3pz 29
  372. 307 C29 3d2- 29
  373. 308 C29 3d1- 29
  374. 309 C29 3d0 29
  375. 310 C29 3d1+ 29
  376. 311 C29 3d2+ 29
  377. 312 N30 1s 30
  378. 313 N30 2s 30
  379. 314 N30 3s 30
  380. 315 N30 2px 30
  381. 316 N30 3px 30
  382. 317 N30 2py 30
  383. 318 N30 3py 30
  384. 319 N30 2pz 30
  385. 320 N30 3pz 30
  386. 321 N30 3d2- 30
  387. 322 N30 3d1- 30
  388. 323 N30 3d0 30
  389. 324 N30 3d1+ 30
  390. 325 N30 3d2+ 30
  391. 326 C31 1s 31
  392. 327 C31 2s 31
  393. 328 C31 3s 31
  394. 329 C31 2px 31
  395. 330 C31 3px 31
  396. 331 C31 2py 31
  397. 332 C31 3py 31
  398. 333 C31 2pz 31
  399. 334 C31 3pz 31
  400. 335 C31 3d2- 31
  401. 336 C31 3d1- 31
  402. 337 C31 3d0 31
  403. 338 C31 3d1+ 31
  404. 339 C31 3d2+ 31
  405. 340 H32 1s 32
  406. 341 H32 2s 32
  407. 342 H32 2px 32
  408. 343 H32 2py 32
  409. 344 H32 2pz 32
  410. 345 H33 1s 33
  411. 346 H33 2s 33
  412. 347 H33 2px 33
  413. 348 H33 2py 33
  414. 349 H33 2pz 33
  415. 350 H34 1s 34
  416. 351 H34 2s 34
  417. 352 H34 2px 34
  418. 353 H34 2py 34
  419. 354 H34 2pz 34
  420.  
  421. Basis set specifications :
  422. Symmetry species a
  423. Basis functions 354
  424. --
  425.  
  426.  
  427. Nuclear Potential Energy 1697.34449869 au
  428.  
  429.  
  430. Basis set specifications :
  431. Symmetry species a
  432. Basis functions 354
  433.  
  434. SO-integrals were calculated for C: [He]2s^2 2p^2
  435. SO-integrals were calculated for H: no mean-field
  436. SO-integrals were calculated for H: no mean-field
  437. SO-integrals were calculated for O: [He]2s^2 2p^4
  438. SO-integrals were calculated for C: [He]2s^2 2p^2
  439. SO-integrals were calculated for H: no mean-field
  440. SO-integrals were calculated for H: no mean-field
  441. SO-integrals were calculated for N: [He]2s^2 2p^3
  442.  
  443.  
  444. ********************************************************************************
  445. * *
  446. * Cholesky Decomposition of Two-Electron Repulsion Integrals *
  447. * *
  448. ********************************************************************************
  449.  
  450.  
  451.  
  452.  
  453.  
  454. ***** Cholesky initialization completed *****
  455. Total CPU time: 0 hours 0 minutes 6.05 seconds
  456. Total wall time: 0 hours 0 minutes 6.06 seconds
  457.  
  458.  
  459.  
  460. ***** Starting Cholesky diagonal setup *****
  461.  
  462.  
  463.  
  464. ***** Cholesky diagonal setup completed *****
  465. Total CPU time: 0 hours 0 minutes 0.51 seconds
  466. Total wall time: 0 hours 0 minutes 0.54 seconds
  467.  
  468.  
  469.  
  470. ***** Starting Cholesky decomposition *****
  471.  
  472.  
  473.  
  474. ***** Cholesky decomposition completed *****
  475. Total CPU time: 0 hours 1 minutes 59.14 seconds
  476. Total wall time: 0 hours 2 minutes 2.30 seconds
  477.  
  478.  
  479.  
  480. ***** Starting Cholesky diagonal check *****
  481.  
  482.  
  483.  
  484. ***** Cholesky diagonal check completed *****
  485. Total CPU time: 0 hours 0 minutes 0.18 seconds
  486. Total wall time: 0 hours 0 minutes 0.32 seconds
  487.  
  488.  
  489.  
  490. ***** Starting Cholesky finalization *****
  491.  
  492.  
  493.  
  494. ***** Cholesky finalization completed *****
  495. Total CPU time: 0 hours 0 minutes 0.01 seconds
  496. Total wall time: 0 hours 0 minutes 0.11 seconds
  497.  
  498.  
  499.  
  500. ***** Starting Cholesky statistics *****
  501.  
  502.  
  503. Cholesky Decomposition Statistics
  504. =================================
  505.  
  506.  
  507. Configuration
  508. -------------
  509. Decomposition algorithm : par one-step
  510. 1-center decomposition : No
  511. Decomposition threshold : 1.0000D-04
  512. Initial diagonal prescreening : 1.0000D-14
  513. Initial diagonal screening : 0.0000D+00
  514. First screening damping : 1.0000D+05 (screening on)
  515. Second screening damping : 1.0000D+05 (screening on)
  516. Absolute values used in diagonal screening: No
  517. Threshold for negative diagonal zeroing : -1.0000D-40
  518. Threshold for warning about neg. diagonal : -1.0000D-10
  519. Threshold for too negative diagonal : -1.0000D-08
  520. Span factor : 1.0000D-02
  521. Max. #Cholesky vectors per symmetry : 7080
  522. Max. #reduced sets (i.e., integral passes): 7080
  523. Min. #qualified required for decomposition: 50
  524. Max. #qualified per symmetry : 100
  525. Max. memory fraction for qualified columns: 33.3333%
  526. Max. #shell pair allowed per integral pass: 1
  527. Qualification algorithm : sorting
  528. Algorithm for Cholesky vector I/O : lrgbuf/rs2rs
  529. Address mode for Cholesky vector I/O : word addr.
  530. Memory fraction used as vector buffer : 35.0000%
  531.  
  532.  
  533. Vector statistics
  534. -----------------
  535.  
  536. Sym. N Full Mmax M M/Full M/Mmax M/N
  537. --------------------------------------------------------------------------
  538. 1 354 62835 62420 1576 0.0251 0.0252 4.4520
  539. --------------------------------------------------------------------------
  540. 354 62835 62420 1576 0.0251 0.0252 4.4520
  541. --------------------------------------------------------------------------
  542.  
  543. %Saving relative to
  544. Sym. Storage 1st Red. Set Full
  545. ---------------------------------------------
  546. 1 736.857 Mb 1.8222 2.4707
  547. ---------------------------------------------
  548. Total: 736.857 Mb 1.8222 2.4707
  549. ---------------------------------------------
  550. Total storage corresponds to 4.957568% of the 1st reduced set integral matrix.
  551.  
  552.  
  553. Parent Diagonals
  554. ----------------
  555.  
  556. Number of vectors from 1-center diagonals: 1438 ( 91.24%)
  557. Number of vectors from 2-center diagonals: 138 ( 8.76%)
  558.  
  559. Vectors from 1-center diagonals:
  560.  
  561. Label C1 C2 C3 C4 C5 C6
  562. Center no. 1 2 3 4 5 6
  563. Vectors (M) 60 61 60 58 59 60
  564. Basis functions (N) 14 14 14 14 14 14
  565. Ratio (M/N) 4.29 4.36 4.29 4.14 4.21 4.29
  566.  
  567.  
  568. Label H7 H8 H9 H10 C11 H12
  569. Center no. 7 8 9 10 11 12
  570. Vectors (M) 15 15 15 15 60 15
  571. Basis functions (N) 5 5 5 5 14 5
  572. Ratio (M/N) 3.00 3.00 3.00 3.00 4.29 3.00
  573.  
  574.  
  575. Label H13 N14 H15 S16 O17 O18
  576. Center no. 13 14 15 16 17 18
  577. Vectors (M) 15 61 15 81 62 62
  578. Basis functions (N) 5 14 5 18 14 14
  579. Ratio (M/N) 3.00 4.36 3.00 4.50 4.43 4.43
  580.  
  581.  
  582. Label C19 C20 C21 C22 H23 C24
  583. Center no. 19 20 21 22 23 24
  584. Vectors (M) 59 58 59 61 15 62
  585. Basis functions (N) 14 14 14 14 5 14
  586. Ratio (M/N) 4.21 4.14 4.21 4.36 3.00 4.43
  587.  
  588.  
  589. Label H25 C26 H27 H28 C29 N30
  590. Center no. 25 26 27 28 29 30
  591. Vectors (M) 15 58 15 15 63 63
  592. Basis functions (N) 5 14 5 5 14 14
  593. Ratio (M/N) 3.00 4.14 3.00 3.00 4.50 4.50
  594.  
  595.  
  596. Label C31 H32 H33 H34
  597. Center no. 31 32 33 34
  598. Vectors (M) 61 15 15 15
  599. Basis functions (N) 14 5 5 5
  600. Ratio (M/N) 4.36 3.00 3.00 3.00
  601.  
  602. Vectors from 2-center diagonals:
  603.  
  604. Min, average, and max center distance: 1.93131D+00 2.29138D+00 3.99520D+00
  605. #vectors with center distance R <= 0.21D+01: 88
  606. #vectors with center distance 0.21D+01 < R <= 0.23D+01: 4
  607. #vectors with center distance 0.23D+01 < R <= 0.31D+01: 44
  608. #vectors with center distance 0.31D+01 < R : 2
  609.  
  610.  
  611. Integral statistics
  612. -------------------
  613.  
  614. #Shells : 88
  615. #Shell Pair Distributions: 3916
  616. #Integral passes : 212
  617. #Calls to integral prog. : 212
  618. #Shell Pairs Calculated : 205 ( 5.235 % of total)
  619. #Shell Pairs Repeated : 7 ( 3.415 % of calculated)
  620.  
  621. #Calculations #Shell Pairs Percentage
  622. -------------------------------------------
  623. 1 198 5.056
  624. 2 7 0.179
  625. -------------------------------------------
  626.  
  627.  
  628. Section timings
  629. ---------------
  630.  
  631. CPU time Wall time
  632. Section hours min. sec. hours min. sec.
  633. ---------------------------------------------------------------
  634. Initialization 0 0 6.0 0 0 6.1
  635. Diagonal setup 0 0 0.5 0 0 0.5
  636. Cholesky decomposition 0 1 59.1 0 2 2.3
  637. Diagonal check 0 0 0.2 0 0 0.3
  638. Finalization 0 0 0.0 0 0 0.1
  639. ---------------------------------------------------------------
  640.  
  641.  
  642. Timing of decomposition driver
  643. ------------------------------
  644.  
  645. Task Component CPU (min.) % Wall (min.) %
  646. -------------------------------------------------------------------------
  647. Integrals calculation 1.56 78.71 1.57 77.08
  648. I/O, qualifieds 0.00 0.03 0.00 0.04
  649. Decomposition I/O, qualifieds 0.00 0.08 0.01 0.37
  650. I/O, vectors 0.21 10.53 0.23 11.40
  651. vector subtraction 0.18 9.22 0.19 9.13
  652. qualified CD 0.01 0.26 0.00 0.22
  653. Misc. qualification 0.00 0.00 0.00 0.00
  654. red. set write 0.00 0.03 0.00 0.08
  655. info write 0.00 0.00 0.00 0.05
  656. diagonal sync 0.00 0.08 0.00 0.13
  657. vector count sync 0.00 0.07 0.00 0.06
  658. etc. 0.02 0.99 0.03 1.44
  659. -------------------------------------------------------------------------
  660. Total: 1.99 2.04
  661. -------------------------------------------------------------------------
  662. Total #system calls for vector read : 0
  663. Total #DGEMM calls for vector subtr.: 211
  664.  
  665.  
  666.  
  667. ***** Cholesky statistics completed *****
  668. Total CPU time: 0 hours 0 minutes 0.09 seconds
  669. Total wall time: 0 hours 0 minutes 0.13 seconds
  670.  
  671.  
  672.  
  673.  
  674.  
  675. ***** Cholesky procedure completed *****
  676. Total CPU time: 0 hours 2 minutes 5.99 seconds
  677. Total wall time: 0 hours 2 minutes 9.46 seconds
  678.  
  679.  
  680. Cholesky vectors 1576
  681.  
  682.  
  683.  
  684. Input file to MOLDEN was generated!
  685.  
  686. ++ I/O STATISTICS
  687.  
  688. I. General I/O information
  689. - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
  690. Unit Name Flsize Write/Read MBytes Write/Read
  691. (MBytes) Calls In/Out Time, sec.
  692. - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
  693. 1 RUNFILE 15.12 . 1498/ 8502 . 25.4/ 87.8 . 0/ 0
  694. 2 NQGRID 0.00 . 2/ 0 . 0.0/ 0.0 . 0/ 0
  695. 3 ONEREL 220.97 . 52/ 6758 . 256.1/ 63.5 . 0/ 0
  696. 4 ONEINT 12.38 . 52/ 638 . 48.5/ 29.1 . 0/ 0
  697. 5 CHRDL 13.20 . 426/ 844 . 13.2/ 26.1 . 0/ 0
  698. 6 CHVCL1 92.30 . 212/ 1 . 92.3/ 92.3 . 0/ 0
  699. 7 CHRSTL 0.00 . 0/ 0 . 0.0/ 0.0 . 0/ 0
  700. 8 CHOMAP 0.03 . 212/ 0 . 6.3/ 0.0 . 0/ 0
  701. 9 CHRED 105.48 . 426/ 2 . 105.5/ 0.5 . 0/ 0
  702. 10 CHORST 0.06 . 2544/ 0 . 6.9/ 0.0 . 0/ 0
  703. 11 CHVEC1 92.12 . 141/ 0 . 92.1/ 0.0 . 0/ 0
  704. 12 CHODIAG 0.48 . 2/ 2 . 0.5/ 0.1 . 0/ 0
  705. 13 CHOSEL1 2.68 . 212/ 1785 . 144.0/ 92.3 . 0/ 0
  706. - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
  707. * TOTAL 554.81 . 5779/ 18532 . 790.9/ 391.8 . 0/ 0
  708. - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
  709.  
  710. II. I/O Access Patterns
  711. - - - - - - - - - - - - - - - - - - - -
  712. Unit Name % of random
  713. Write/Read calls
  714. - - - - - - - - - - - - - - - - - - - -
  715. 1 RUNFILE 28.6/ 10.3
  716. 2 NQGRID 50.0/ 0.0
  717. 3 ONEREL 96.2/ 0.2
  718. 4 ONEINT 96.2/ 2.7
  719. 5 CHRDL 49.3/ 25.1
  720. 6 CHVCL1 0.0/ 100.0
  721. 7 CHRSTL 0.0/ 0.0
  722. 8 CHOMAP 99.5/ 0.0
  723. 9 CHRED 0.0/ 50.0
  724. 10 CHORST 8.3/ 0.0
  725. 11 CHVEC1 0.0/ 0.0
  726. 12 CHODIAG 0.0/ 0.0
  727. 13 CHOSEL1 0.0/ 89.6
  728. - - - - - - - - - - - - - - - - - - - -
  729. --
  730. ###############################################################################
  731. ###############################################################################
  732. ### ###
  733. ### ###
  734. ### There were warnings during the execution ###
  735. ### Please, check the output with care! ###
  736. ### ###
  737. ### ###
  738. ###############################################################################
  739. ###############################################################################
  740. --- Stop Module: seward at Mon Jul 10 08:52:01 2017 /rc=0 ---
  741. --- Module seward spent 3 minutes and 6 seconds
  742. *** files: mecn5.guessorb.molden mecn5.guessorb.h5 mecn5.GssOrb xmldump
  743. saved to directory /home/si93yaq/biaryl/mecn5
  744.  
  745. Timing: Wall=196 User=1434.64 System=39.48
  746. --- Stop Module: auto at Mon Jul 10 08:52:03 2017 /rc=0 ---
  747. --- Module auto spent 3 minutes and 15 seconds
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