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  1. [s.rayner@spasrv12 argon]$ cd argon_aug-cc-pvtz-camcasp-deltahf/
  2. [s.rayner@spasrv12 argon_aug-cc-pvtz-camcasp-deltahf]$ ls
  3. Ar2_deltahf_scan.clt  Ar2_saptdft_scan.clt  test.geom
  4. [s.rayner@spasrv12 argon_aug-cc-pvtz-camcasp-deltahf]$ batch_camcasp.py --verbose --scfcode dalton2006 -q bg --direct --nproc 4 Ar2 Ar2_deltahf_scan.clt test.geom
  5. ['runcamcasp.py', 'Ar2_1', '-d', 'Ar2_1', '--ifexists', 'abort', '-q', 'bg', '--direct', '--scfcode', 'dalton2006', '--nproc', '4', '--verbose']
  6.  
  7. basis = aug-cc-pVTZ  type = dc
  8. deltahf
  9. basis = aug-cc-pVTZ
  10. basis type = dc
  11. runtype = deltahf
  12. queue = bg
  13. count = 2
  14. prefix = Ar2_1
  15. scfcode = dalton2006
  16.  
  17. AC options: type = MULTPOLE, join = TANH, p1 = 3.0, p2 = 4.0
  18. Setting up files in directory Ar2_1
  19. See Ar2_1/Ar2_1.clt.clout for output of CLUSTER
  20. This is a Delta-HF calculation with SCF program dalton2006
  21. Mid-bond basis functions will not be used
  22.  
  23. Traceback (most recent call last):
  24.   File "/home/alston/CamCASP/current/bin/runcamcasp.py", line 498, in <module>
  25.     generate(job, runtype="deltahf", basistype=xc, nomb=nomidbond)
  26.   File "/home/alston/CamCASP/git/CamCASP/bin/camcasp.py", line 230, in generate
  27.     with open(jobname + ".DALtemplate") as IN:
  28. IOError: [Errno 2] No such file or directory: 'Ar2_1.DALtemplate'
  29. ['runcamcasp.py', 'Ar2_2', '-d', 'Ar2_2', '--ifexists', 'abort', '-q', 'bg', '--direct', '--scfcode', 'dalton2006', '--nproc', '4', '--verbose']
  30.  
  31. basis = aug-cc-pVTZ  type = dc
  32. deltahf
  33. basis = aug-cc-pVTZ
  34. basis type = dc
  35. runtype = deltahf
  36. queue = bg
  37. count = 2
  38. prefix = Ar2_2
  39. scfcode = dalton2006
  40.  
  41. AC options: type = MULTPOLE, join = TANH, p1 = 3.0, p2 = 4.0
  42. Setting up files in directory Ar2_2
  43. See Ar2_2/Ar2_2.clt.clout for output of CLUSTER
  44. This is a Delta-HF calculation with SCF program dalton2006
  45. Mid-bond basis functions will not be used
  46.  
  47. Traceback (most recent call last):
  48.   File "/home/alston/CamCASP/current/bin/runcamcasp.py", line 498, in <module>
  49.     generate(job, runtype="deltahf", basistype=xc, nomb=nomidbond)
  50.   File "/home/alston/CamCASP/git/CamCASP/bin/camcasp.py", line 230, in generate
  51.     with open(jobname + ".DALtemplate") as IN:
  52. IOError: [Errno 2] No such file or directory: 'Ar2_2.DALtemplate'
  53. ['runcamcasp.py', 'Ar2_3', '-d', 'Ar2_3', '--ifexists', 'abort', '-q', 'bg', '--direct', '--scfcode', 'dalton2006', '--nproc', '4', '--verbose']
  54.  
  55. basis = aug-cc-pVTZ  type = dc
  56. deltahf
  57. basis = aug-cc-pVTZ
  58. basis type = dc
  59. runtype = deltahf
  60. queue = bg
  61. count = 2
  62. prefix = Ar2_3
  63. scfcode = dalton2006
  64.  
  65. AC options: type = MULTPOLE, join = TANH, p1 = 3.0, p2 = 4.0
  66. Setting up files in directory Ar2_3
  67. See Ar2_3/Ar2_3.clt.clout for output of CLUSTER
  68. This is a Delta-HF calculation with SCF program dalton2006
  69. Mid-bond basis functions will not be used
  70.  
  71. Traceback (most recent call last):
  72.   File "/home/alston/CamCASP/current/bin/runcamcasp.py", line 498, in <module>
  73.     generate(job, runtype="deltahf", basistype=xc, nomb=nomidbond)
  74.   File "/home/alston/CamCASP/git/CamCASP/bin/camcasp.py", line 230, in generate
  75.     with open(jobname + ".DALtemplate") as IN:
  76. IOError: [Errno 2] No such file or directory: 'Ar2_3.DALtemplate'
  77. ['runcamcasp.py', 'Ar2_4', '-d', 'Ar2_4', '--ifexists', 'abort', '-q', 'bg', '--direct', '--scfcode', 'dalton2006', '--nproc', '4', '--verbose']
  78.  
  79. basis = aug-cc-pVTZ  type = dc
  80. deltahf
  81. basis = aug-cc-pVTZ
  82. basis type = dc
  83. runtype = deltahf
  84. queue = bg
  85. count = 2
  86. prefix = Ar2_4
  87. scfcode = dalton2006
  88.  
  89. AC options: type = MULTPOLE, join = TANH, p1 = 3.0, p2 = 4.0
  90. Setting up files in directory Ar2_4
  91. See Ar2_4/Ar2_4.clt.clout for output of CLUSTER
  92. This is a Delta-HF calculation with SCF program dalton2006
  93. Mid-bond basis functions will not be used
  94.  
  95. Traceback (most recent call last):
  96.   File "/home/alston/CamCASP/current/bin/runcamcasp.py", line 498, in <module>
  97.     generate(job, runtype="deltahf", basistype=xc, nomb=nomidbond)
  98.   File "/home/alston/CamCASP/git/CamCASP/bin/camcasp.py", line 230, in generate
  99.     with open(jobname + ".DALtemplate") as IN:
  100. IOError: [Errno 2] No such file or directory: 'Ar2_4.DALtemplate'
  101. ['runcamcasp.py', 'Ar2_5', '-d', 'Ar2_5', '--ifexists', 'abort', '-q', 'bg', '--direct', '--scfcode', 'dalton2006', '--nproc', '4', '--verbose']
  102.  
  103. basis = aug-cc-pVTZ  type = dc
  104. deltahf
  105. basis = aug-cc-pVTZ
  106. basis type = dc
  107. runtype = deltahf
  108. queue = bg
  109. count = 2
  110. prefix = Ar2_5
  111. scfcode = dalton2006
  112.  
  113. AC options: type = MULTPOLE, join = TANH, p1 = 3.0, p2 = 4.0
  114. Setting up files in directory Ar2_5
  115. See Ar2_5/Ar2_5.clt.clout for output of CLUSTER
  116. This is a Delta-HF calculation with SCF program dalton2006
  117. Mid-bond basis functions will not be used
  118.  
  119. Traceback (most recent call last):
  120.   File "/home/alston/CamCASP/current/bin/runcamcasp.py", line 498, in <module>
  121.     generate(job, runtype="deltahf", basistype=xc, nomb=nomidbond)
  122.   File "/home/alston/CamCASP/git/CamCASP/bin/camcasp.py", line 230, in generate
  123.     with open(jobname + ".DALtemplate") as IN:
  124. IOError: [Errno 2] No such file or directory: 'Ar2_5.DALtemplate'
  125. ['runcamcasp.py', 'Ar2_6', '-d', 'Ar2_6', '--ifexists', 'abort', '-q', 'bg', '--direct', '--scfcode', 'dalton2006', '--nproc', '4', '--verbose']
  126.  
  127. basis = aug-cc-pVTZ  type = dc
  128. deltahf
  129. basis = aug-cc-pVTZ
  130. basis type = dc
  131. runtype = deltahf
  132. queue = bg
  133. count = 2
  134. prefix = Ar2_6
  135. scfcode = dalton2006
  136.  
  137. AC options: type = MULTPOLE, join = TANH, p1 = 3.0, p2 = 4.0
  138. Setting up files in directory Ar2_6
  139. See Ar2_6/Ar2_6.clt.clout for output of CLUSTER
  140. This is a Delta-HF calculation with SCF program dalton2006
  141. Mid-bond basis functions will not be used
  142.  
  143. Traceback (most recent call last):
  144.   File "/home/alston/CamCASP/current/bin/runcamcasp.py", line 498, in <module>
  145.     generate(job, runtype="deltahf", basistype=xc, nomb=nomidbond)
  146.   File "/home/alston/CamCASP/git/CamCASP/bin/camcasp.py", line 230, in generate
  147.     with open(jobname + ".DALtemplate") as IN:
  148. IOError: [Errno 2] No such file or directory: 'Ar2_6.DALtemplate'
  149. ['runcamcasp.py', 'Ar2_7', '-d', 'Ar2_7', '--ifexists', 'abort', '-q', 'bg', '--direct', '--scfcode', 'dalton2006', '--nproc', '4', '--verbose']
  150.  
  151. basis = aug-cc-pVTZ  type = dc
  152. deltahf
  153. basis = aug-cc-pVTZ
  154. basis type = dc
  155. runtype = deltahf
  156. queue = bg
  157. count = 2
  158. prefix = Ar2_7
  159. scfcode = dalton2006
  160.  
  161. AC options: type = MULTPOLE, join = TANH, p1 = 3.0, p2 = 4.0
  162. Setting up files in directory Ar2_7
  163. See Ar2_7/Ar2_7.clt.clout for output of CLUSTER
  164. This is a Delta-HF calculation with SCF program dalton2006
  165. Mid-bond basis functions will not be used
  166.  
  167. Traceback (most recent call last):
  168.   File "/home/alston/CamCASP/current/bin/runcamcasp.py", line 498, in <module>
  169.     generate(job, runtype="deltahf", basistype=xc, nomb=nomidbond)
  170.   File "/home/alston/CamCASP/git/CamCASP/bin/camcasp.py", line 230, in generate
  171.     with open(jobname + ".DALtemplate") as IN:
  172. IOError: [Errno 2] No such file or directory: 'Ar2_7.DALtemplate'
  173. ['runcamcasp.py', 'Ar2_8', '-d', 'Ar2_8', '--ifexists', 'abort', '-q', 'bg', '--direct', '--scfcode', 'dalton2006', '--nproc', '4', '--verbose']
  174.  
  175. basis = aug-cc-pVTZ  type = dc
  176. deltahf
  177. basis = aug-cc-pVTZ
  178. basis type = dc
  179. runtype = deltahf
  180. queue = bg
  181. count = 2
  182. prefix = Ar2_8
  183. scfcode = dalton2006
  184.  
  185. AC options: type = MULTPOLE, join = TANH, p1 = 3.0, p2 = 4.0
  186. Setting up files in directory Ar2_8
  187. See Ar2_8/Ar2_8.clt.clout for output of CLUSTER
  188. This is a Delta-HF calculation with SCF program dalton2006
  189. Mid-bond basis functions will not be used
  190.  
  191. Traceback (most recent call last):
  192.   File "/home/alston/CamCASP/current/bin/runcamcasp.py", line 498, in <module>
  193.     generate(job, runtype="deltahf", basistype=xc, nomb=nomidbond)
  194.   File "/home/alston/CamCASP/git/CamCASP/bin/camcasp.py", line 230, in generate
  195.     with open(jobname + ".DALtemplate") as IN:
  196. IOError: [Errno 2] No such file or directory: 'Ar2_8.DALtemplate'
  197. ['runcamcasp.py', 'Ar2_9', '-d', 'Ar2_9', '--ifexists', 'abort', '-q', 'bg', '--direct', '--scfcode', 'dalton2006', '--nproc', '4', '--verbose']
  198.  
  199. basis = aug-cc-pVTZ  type = dc
  200. deltahf
  201. basis = aug-cc-pVTZ
  202. basis type = dc
  203. runtype = deltahf
  204. queue = bg
  205. count = 2
  206. prefix = Ar2_9
  207. scfcode = dalton2006
  208.  
  209. AC options: type = MULTPOLE, join = TANH, p1 = 3.0, p2 = 4.0
  210. Setting up files in directory Ar2_9
  211. See Ar2_9/Ar2_9.clt.clout for output of CLUSTER
  212. This is a Delta-HF calculation with SCF program dalton2006
  213. Mid-bond basis functions will not be used
  214.  
  215. Traceback (most recent call last):
  216.   File "/home/alston/CamCASP/current/bin/runcamcasp.py", line 498, in <module>
  217.     generate(job, runtype="deltahf", basistype=xc, nomb=nomidbond)
  218.   File "/home/alston/CamCASP/git/CamCASP/bin/camcasp.py", line 230, in generate
  219.     with open(jobname + ".DALtemplate") as IN:
  220. IOError: [Errno 2] No such file or directory: 'Ar2_9.DALtemplate'
  221. ['runcamcasp.py', 'Ar2_10', '-d', 'Ar2_10', '--ifexists', 'abort', '-q', 'bg', '--direct', '--scfcode', 'dalton2006', '--nproc', '4', '--verbose']
  222.  
  223. basis = aug-cc-pVTZ  type = dc
  224. deltahf
  225. basis = aug-cc-pVTZ
  226. basis type = dc
  227. runtype = deltahf
  228. queue = bg
  229. count = 2
  230. prefix = Ar2_10
  231. scfcode = dalton2006
  232.  
  233. AC options: type = MULTPOLE, join = TANH, p1 = 3.0, p2 = 4.0
  234. Setting up files in directory Ar2_10
  235. See Ar2_10/Ar2_10.clt.clout for output of CLUSTER
  236. This is a Delta-HF calculation with SCF program dalton2006
  237. Mid-bond basis functions will not be used
  238.  
  239. Traceback (most recent call last):
  240.   File "/home/alston/CamCASP/current/bin/runcamcasp.py", line 498, in <module>
  241.     generate(job, runtype="deltahf", basistype=xc, nomb=nomidbond)
  242.   File "/home/alston/CamCASP/git/CamCASP/bin/camcasp.py", line 230, in generate
  243.     with open(jobname + ".DALtemplate") as IN:
  244. IOError: [Errno 2] No such file or directory: 'Ar2_10.DALtemplate'
  245. ['runcamcasp.py', 'Ar2_11', '-d', 'Ar2_11', '--ifexists', 'abort', '-q', 'bg', '--direct', '--scfcode', 'dalton2006', '--nproc', '4', '--verbose']
  246.  
  247. basis = aug-cc-pVTZ  type = dc
  248. deltahf
  249. basis = aug-cc-pVTZ
  250. basis type = dc
  251. runtype = deltahf
  252. queue = bg
  253. count = 2
  254. prefix = Ar2_11
  255. scfcode = dalton2006
  256.  
  257. AC options: type = MULTPOLE, join = TANH, p1 = 3.0, p2 = 4.0
  258. Setting up files in directory Ar2_11
  259. See Ar2_11/Ar2_11.clt.clout for output of CLUSTER
  260. This is a Delta-HF calculation with SCF program dalton2006
  261. Mid-bond basis functions will not be used
  262.  
  263. Traceback (most recent call last):
  264.   File "/home/alston/CamCASP/current/bin/runcamcasp.py", line 498, in <module>
  265.     generate(job, runtype="deltahf", basistype=xc, nomb=nomidbond)
  266.   File "/home/alston/CamCASP/git/CamCASP/bin/camcasp.py", line 230, in generate
  267.     with open(jobname + ".DALtemplate") as IN:
  268. IOError: [Errno 2] No such file or directory: 'Ar2_11.DALtemplate'
  269. ['runcamcasp.py', 'Ar2_12', '-d', 'Ar2_12', '--ifexists', 'abort', '-q', 'bg', '--direct', '--scfcode', 'dalton2006', '--nproc', '4', '--verbose']
  270.  
  271. basis = aug-cc-pVTZ  type = dc
  272. deltahf
  273. basis = aug-cc-pVTZ
  274. basis type = dc
  275. runtype = deltahf
  276. queue = bg
  277. count = 2
  278. prefix = Ar2_12
  279. scfcode = dalton2006
  280.  
  281. AC options: type = MULTPOLE, join = TANH, p1 = 3.0, p2 = 4.0
  282. Setting up files in directory Ar2_12
  283. See Ar2_12/Ar2_12.clt.clout for output of CLUSTER
  284. This is a Delta-HF calculation with SCF program dalton2006
  285. Mid-bond basis functions will not be used
  286.  
  287. Traceback (most recent call last):
  288.   File "/home/alston/CamCASP/current/bin/runcamcasp.py", line 498, in <module>
  289.     generate(job, runtype="deltahf", basistype=xc, nomb=nomidbond)
  290.   File "/home/alston/CamCASP/git/CamCASP/bin/camcasp.py", line 230, in generate
  291.     with open(jobname + ".DALtemplate") as IN:
  292. IOError: [Errno 2] No such file or directory: 'Ar2_12.DALtemplate'
  293. ['runcamcasp.py', 'Ar2_13', '-d', 'Ar2_13', '--ifexists', 'abort', '-q', 'bg', '--direct', '--scfcode', 'dalton2006', '--nproc', '4', '--verbose']
  294.  
  295. basis = aug-cc-pVTZ  type = dc
  296. deltahf
  297. basis = aug-cc-pVTZ
  298. basis type = dc
  299. runtype = deltahf
  300. queue = bg
  301. count = 2
  302. prefix = Ar2_13
  303. scfcode = dalton2006
  304.  
  305. AC options: type = MULTPOLE, join = TANH, p1 = 3.0, p2 = 4.0
  306. Setting up files in directory Ar2_13
  307. See Ar2_13/Ar2_13.clt.clout for output of CLUSTER
  308. This is a Delta-HF calculation with SCF program dalton2006
  309. Mid-bond basis functions will not be used
  310.  
  311. Traceback (most recent call last):
  312.   File "/home/alston/CamCASP/current/bin/runcamcasp.py", line 498, in <module>
  313.     generate(job, runtype="deltahf", basistype=xc, nomb=nomidbond)
  314.   File "/home/alston/CamCASP/git/CamCASP/bin/camcasp.py", line 230, in generate
  315.     with open(jobname + ".DALtemplate") as IN:
  316. IOError: [Errno 2] No such file or directory: 'Ar2_13.DALtemplate'
  317. ['runcamcasp.py', 'Ar2_14', '-d', 'Ar2_14', '--ifexists', 'abort', '-q', 'bg', '--direct', '--scfcode', 'dalton2006', '--nproc', '4', '--verbose']
  318.  
  319. basis = aug-cc-pVTZ  type = dc
  320. deltahf
  321. basis = aug-cc-pVTZ
  322. basis type = dc
  323. runtype = deltahf
  324. queue = bg
  325. count = 2
  326. prefix = Ar2_14
  327. scfcode = dalton2006
  328.  
  329. AC options: type = MULTPOLE, join = TANH, p1 = 3.0, p2 = 4.0
  330. Setting up files in directory Ar2_14
  331. See Ar2_14/Ar2_14.clt.clout for output of CLUSTER
  332. This is a Delta-HF calculation with SCF program dalton2006
  333. Mid-bond basis functions will not be used
  334.  
  335. Traceback (most recent call last):
  336.   File "/home/alston/CamCASP/current/bin/runcamcasp.py", line 498, in <module>
  337.     generate(job, runtype="deltahf", basistype=xc, nomb=nomidbond)
  338.   File "/home/alston/CamCASP/git/CamCASP/bin/camcasp.py", line 230, in generate
  339.     with open(jobname + ".DALtemplate") as IN:
  340. IOError: [Errno 2] No such file or directory: 'Ar2_14.DALtemplate'
  341. ['runcamcasp.py', 'Ar2_15', '-d', 'Ar2_15', '--ifexists', 'abort', '-q', 'bg', '--direct', '--scfcode', 'dalton2006', '--nproc', '4', '--verbose']
  342.  
  343. basis = aug-cc-pVTZ  type = dc
  344. deltahf
  345. basis = aug-cc-pVTZ
  346. basis type = dc
  347. runtype = deltahf
  348. queue = bg
  349. count = 2
  350. prefix = Ar2_15
  351. scfcode = dalton2006
  352.  
  353. AC options: type = MULTPOLE, join = TANH, p1 = 3.0, p2 = 4.0
  354. Setting up files in directory Ar2_15
  355. See Ar2_15/Ar2_15.clt.clout for output of CLUSTER
  356. This is a Delta-HF calculation with SCF program dalton2006
  357. Mid-bond basis functions will not be used
  358.  
  359. Traceback (most recent call last):
  360.   File "/home/alston/CamCASP/current/bin/runcamcasp.py", line 498, in <module>
  361.     generate(job, runtype="deltahf", basistype=xc, nomb=nomidbond)
  362.   File "/home/alston/CamCASP/git/CamCASP/bin/camcasp.py", line 230, in generate
  363.     with open(jobname + ".DALtemplate") as IN:
  364. IOError: [Errno 2] No such file or directory: 'Ar2_15.DALtemplate'
  365. ['runcamcasp.py', 'Ar2_16', '-d', 'Ar2_16', '--ifexists', 'abort', '-q', 'bg', '--direct', '--scfcode', 'dalton2006', '--nproc', '4', '--verbose']
  366.  
  367. basis = aug-cc-pVTZ  type = dc
  368. deltahf
  369. basis = aug-cc-pVTZ
  370. basis type = dc
  371. runtype = deltahf
  372. queue = bg
  373. count = 2
  374. prefix = Ar2_16
  375. scfcode = dalton2006
  376.  
  377. AC options: type = MULTPOLE, join = TANH, p1 = 3.0, p2 = 4.0
  378. Setting up files in directory Ar2_16
  379. See Ar2_16/Ar2_16.clt.clout for output of CLUSTER
  380. This is a Delta-HF calculation with SCF program dalton2006
  381. Mid-bond basis functions will not be used
  382.  
  383. Traceback (most recent call last):
  384.   File "/home/alston/CamCASP/current/bin/runcamcasp.py", line 498, in <module>
  385.     generate(job, runtype="deltahf", basistype=xc, nomb=nomidbond)
  386.   File "/home/alston/CamCASP/git/CamCASP/bin/camcasp.py", line 230, in generate
  387.     with open(jobname + ".DALtemplate") as IN:
  388. IOError: [Errno 2] No such file or directory: 'Ar2_16.DALtemplate'
  389. ['runcamcasp.py', 'Ar2_17', '-d', 'Ar2_17', '--ifexists', 'abort', '-q', 'bg', '--direct', '--scfcode', 'dalton2006', '--nproc', '4', '--verbose']
  390.  
  391. basis = aug-cc-pVTZ  type = dc
  392. deltahf
  393. basis = aug-cc-pVTZ
  394. basis type = dc
  395. runtype = deltahf
  396. queue = bg
  397. count = 2
  398. prefix = Ar2_17
  399. scfcode = dalton2006
  400.  
  401. AC options: type = MULTPOLE, join = TANH, p1 = 3.0, p2 = 4.0
  402. Setting up files in directory Ar2_17
  403. See Ar2_17/Ar2_17.clt.clout for output of CLUSTER
  404. This is a Delta-HF calculation with SCF program dalton2006
  405. Mid-bond basis functions will not be used
  406.  
  407. Traceback (most recent call last):
  408.   File "/home/alston/CamCASP/current/bin/runcamcasp.py", line 498, in <module>
  409.     generate(job, runtype="deltahf", basistype=xc, nomb=nomidbond)
  410.   File "/home/alston/CamCASP/git/CamCASP/bin/camcasp.py", line 230, in generate
  411.     with open(jobname + ".DALtemplate") as IN:
  412. IOError: [Errno 2] No such file or directory: 'Ar2_17.DALtemplate'
  413. Traceback (most recent call last):
  414.   File "/home/alston/CamCASP/current/bin/batch_camcasp.py", line 114, in <module>
  415.     job = args.job+"_"+g[0]
  416. IndexError: list index out of range
  417. [s.rayner@spasrv12 argon_aug-cc-pvtz-camcasp-deltahf]$
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