From owner-chemistry@ccl.net Sun Jul 13 09:00:00 2008 From: "Ramachandran Chelat rcchelat : rediffmail.com" To: CCL Subject: CCL: Error in molpro for cc-pv5Z basis set Full CI calculation Message-Id: <-37336-080713084904-27363-iO8cLnG6ux/9JuowSpJXoQ^server.ccl.net> X-Original-From: "Ramachandran Chelat" Date: Sun, 13 Jul 2008 08:49:00 -0400 Sent to CCL by: "Ramachandran Chelat" [rcchelat**rediffmail.com] Dear friends, Can any one tell me how the error happened and how to get rid of the following error for my molpro job? I have given the input file, the script file by which I submit the job and finally the error in the output file I am getting this error only when I use cc-pv5Z and not with cc-pvQZ script file : #!/bin/bash # ~~ wall_clock_limit=00:59:00 # ~~ job_type = parallel # ~~ resources = ConsumableCpus(1) ConsumableMemory(1000 mb) # ~~ network.MPI_LAPI = css0,shared,us # ~~ total_tasks=2 # ~~ output =1.log # ~~ error = job.err # ~~ shell = /bin/bash # ~~ queue . /cineca/prod/Modules/init/bash module purge module load cineca module load molpro molpro 1.txt input file: ***,HeH2plus Memory,100,M geometry={H; H1,H,r1; He,H,r2,H1,a1} r1=2.074 r2=1.00 a1= 180.0 basis=cc-pv5Z {hf wf,charge=1,symmetry=1,spin=1 } fci end of the output file: 1PROGRAM * FCI (Full CI) Author: P.J. Knowles, 1984 *** Initialisation *** Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) Frozen orbitals: 0 ( 0 0 0 0 0 0 0 0) Active orbitals: 165 ( 66 39 39 21 0 0 0 0) Active electrons: 3 Spin quantum number: .5 Orbital pairs: 0 0 0 0 0 0 0 0 Strings: 0 0 0 0 0 0 0 0 66 39 39 21 0 0 0 0 Determinants: 495 495 495 495 0 0 0 0 Load integrals 10.2 sec Read integrals in 2passes Transform integrals 29.3 sec Integral transformation in 2 passes 0:Segmentation Violation error, status=: 11 0:ARMCI aborting 11(b) Thanks in advance Ramachandran