[molpro-user] problem with optg crashing in 2008.1 with pathf90

Benj FitzPatrick benjfitz at uchicago.edu
Mon Nov 17 02:05:10 GMT 2008


Hello,
I have 2008.1 working just fine with ifort, but with pathf90 (3.2) I keep
getting this error when a multiprocessor job starts calculating the gradients or
hessian in optg (if I use -n 1 then the job runs fine).

...
GA USED    *         0.00 MB       (max)       0.00 MB       (current)
 **********************************************************************************************************************************

 GLOBAL ERROR fehler on processor   0

 GLOBAL ERROR fehler on processor   1


 PROGRAM * OPT (Geometry optimization)     Authors: F. Eckert and H.-J. Werner


 *** Long output written to logfile /comp/ab/molpro-2008.1/builds/10g/molpro.log ***


 Geometry optimization using default procedure for command UCCSD(T)

 Geometry written to block  1 of record 700

 Number of displacements for numerical gradient:     12

 Starting numerical gradient for UCCSD(T)
 USED MEMORY IN ciinp:              690         0
 FREE MEMORY IN ciinp:         99999210       690
 ? Error
 ?  Inconsistent memory
 ? The problem occurs in check_address
tmp = /home/benjfitz/pdir//comp/ab/molpro-2008.1/builds/10g/bin/molpro.exe.p
 Creating: host=benjfitz, user=benjfitz,
           file=/comp/ab/molpro-2008.1/builds/10g/bin/molpro.exe, port=46538
 Creating: host=benjfitz, user=benjfitz,
           file=/comp/ab/molpro-2008.1/builds/10g/bin/molpro.exe, port=43077


I have attached my CONFIG file, the output file, and I am using patch level 14.
 I'd greatly appreciate it if anybody can try this job for me or let me know
what I'm doing wrong.
Thanks,
Benj FitzPatrick
University of Chicago
-------------- next part --------------
A non-text attachment was scrubbed...
Name: CONFIG
Type: application/octet-stream
Size: 3400 bytes
Desc: not available
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20081116/8d13ca5b/attachment.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: ch3-eq_opt-uccsdt-avdz-h5.out
Type: application/octet-stream
Size: 34452 bytes
Desc: not available
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20081116/8d13ca5b/attachment-0001.obj>


More information about the Molpro-user mailing list