From owner-chemistry@ccl.net Sun Feb 15 06:57:01 2009 From: "xunlei ding dingxunlei.:.gmail.com" To: CCL Subject: CCL:G: G- Stop at L103 Message-Id: <-38618-090215062118-26875-EZc6uatuoOj4crhQYtWZvw*|*server.ccl.net> X-Original-From: xunlei ding Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1 Date: Sun, 15 Feb 2009 19:21:05 +0800 MIME-Version: 1.0 Sent to CCL by: xunlei ding [dingxunlei=-=gmail.com] Dear Vjeran, Thank you for you reply! I did as you suggested to add #p in the input file. But no more useful information is found. The last lines of the output file is like below. -------------------------------------- SCF Done: E(UB+HF-LYP) = -867.687025251 A.U. after 4 cycles Convg = 0.1821D-04 -V/T = 3.7743 S**2 = 2.1150 KE= 3.127575236482D+02 PE=-3.514928744192D+03 EE= 1.491749062734D+03 Annihilation of the first spin contaminant: S**2 before annihilation 2.1150, after 2.0021 Leave Link 502 at Sun Feb 15 13:42:44 2009, MaxMem= 262144000 cpu: 59.4 (Enter /share/apps/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1653 NPrTT= 7123 LenC2= 1562 LenP2D= 5704. LDataN: DoStor=F MaxTD1= 8 Len= 415 LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Sun Feb 15 13:42:47 2009, MaxMem= 262144000 cpu: 11.8 (Enter /share/apps/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Feb 15 13:42:47 2009, MaxMem= 262144000 cpu: 0.0 (Enter /share/apps/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Sun Feb 15 13:43:04 2009, MaxMem= 262144000 cpu: 61.8 (Enter /share/apps/gaussian/g03/l716.exe) Dipole =-1.94701626D+00 1.16055147D+00 8.53878103D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000325302 -0.005154418 -0.003690741 2 26 -0.002860649 -0.001881006 -0.002204418 3 26 0.000116283 0.002988548 -0.001270068 4 26 -0.000765371 -0.004330111 0.001573275 5 26 0.008226724 0.005877568 0.001584660 6 26 -0.009761744 0.004207222 0.005216266 7 26 0.004719455 -0.001707803 -0.001208976 ------------------------------------------------------------------- Cartesian Forces: Max 0.009761744 RMS 0.004145189 Leave Link 716 at Sun Feb 15 13:43:04 2009, MaxMem= 262144000 cpu: 0.0 (Enter /share/apps/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. -------------------------------------- Best regards, Ding 2009/2/13 Vjeran Gomzi : > Perhaps some more information could be obtained using the #P keyword in the > job route? If you already have done so and the output is as quoted, then I'm > afraid > I can't help. > > Sincerely, > > Vjeran Gomzi, PhD > > DOCB/QOCG > Rudjer Boskovic Institute > Bijenicka c 54 > HR-10000 Zagreb > CROATIA, Europe > > Qouting "xunlei ding dingxunlei#%#gmail.com" : > >> >> Sent to CCL by: xunlei ding [dingxunlei###gmail.com] >> Dear CCLers, >> >> Sometimes the G03 jobs halt at L103 and the last two lines of the >> output file are >> " >> GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad" >> and "Berny optimization.". >> The jobs will not stop unless I kill them. >> Does anybody know how to solve this problem? >> >> Best regards, >> Ding>> >> >> > > > --