Hello,
I'm working on TM 6.1, and have a problem during computations , i'll briefly describe the situation.
HARDWARE: double processor (Intel Xeon E5506) workstation with 24 GB of RAM
System: Linux 2.6.31-gentoo-r6 x86_64 Intel(R) Xeon(R) CPU E5506 @ 2.13GHz GenuineIntel GNU/Linux
I try to compute excited state properties, and ricc2 program successfully calculate singlet excited state energies and dipole moments
but when i try to compute triplet states, only energies calculation succeeded and dipole moments calculation fails with following error:
======== CC DENSITY MODULE ========
current wave-function model: CC2
calculating overlap between 1 left and right vector(s)
density nr. cpu/min wall/min L R
------------------------------------------------------
1 0.35 0.35 LE0 RE0
------------------------------------------------------
time in cc_1den cpu: 20.83 sec wall: 20.89 sec ratio: 1.0
+==========================================================+
| contributions of excitation levels to excited states |
| wavefunctions as computed from the <L|R> overlap |
+----------------------------------------------------------+
| sym | multi | state | E / eV | % singles | % doubles |
+==========================================================+
| a1 | 3 | 1 | 2.71191 | 92.04 | 7.96 |
+==========================================================+
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
ricc2_mpi 00000000005415D2 cc_rspset_ 211 cc_rspset.f
ricc2_mpi 0000000000530B36 cc_rspdrv_.P 278 cc_rspdrv.f
ricc2_mpi 000000000042A717 MAIN__.P 2654 ricc2.f
ricc2_mpi 000000000040BC7C Unknown Unknown Unknown
libc.so.6 00007F88AE632BA6 Unknown Unknown Unknown
ricc2_mpi 000000000040BBAA Unknown Unknown Unknown
MPI Application rank 4 exited before MPI_Finalize() with status 174
forrtl: error (78): process killed (SIGTERM)
Image PC Routine Line Source
ricc2_mpi 000000000163CBBB Unknown Unknown Unknown
ricc2_mpi 0000000000B9220B getstr_ 128 getstr.f
ricc2_mpi 000000000053D2F9 cc_rspinp_ 88 cc_rspinp.f
ricc2_mpi 00000000005308DC cc_rspdrv_.P 255 cc_rspdrv.f
ricc2_mpi 000000000042A717 MAIN__.P 2654 ricc2.f
ricc2_mpi 000000000040BC7C Unknown Unknown Unknown
libc.so.6 00007F0B61B98BA6 Unknown Unknown Unknown
ricc2_mpi 000000000040BBAA Unknown Unknown Unknown
forrtl: error (78): process killed (SIGTERM)
Image PC Routine Line Source
libc.so.6 00007F6B2640FFC7 Unknown Unknown Unknown
libmtmpi.so.1 00007F6B26C22041 Unknown Unknown Unknown
libmtmpi.so.1 00007F6B26C22096 Unknown Unknown Unknown
libmtmpi.so.1 00007F6B26BA908F Unknown Unknown Unknown
libmtmpi.so.1 00007F6B26BA8D07 Unknown Unknown Unknown
libmtmpi.so.1 00007F6B26BE489A Unknown Unknown Unknown
ricc2_mpi 00000000005A2E83 ccn3comm_ 339 ccn3comm.f
ricc2_mpi 000000000042A9FD MAIN__.P 2648 ricc2.f
ricc2_mpi 000000000040BC7C Unknown Unknown Unknown
libc.so.6 00007F6B2635FBA6 Unknown Unknown Unknown
ricc2_mpi 000000000040BBAA Unknown Unknown Unknown
forrtl: error (78): process killed (SIGTERM)
Image PC Routine Line Source
libc.so.6 00007F6DCA410FC7 Unknown Unknown Unknown
libmtmpi.so.1 00007F6DCAC23041 Unknown Unknown Unknown
libmtmpi.so.1 00007F6DCAC23096 Unknown Unknown Unknown
libmtmpi.so.1 00007F6DCABA8A0F Unknown Unknown Unknown
libmtmpi.so.1 00007F6DCABAA066 Unknown Unknown Unknown
libmtmpi.so.1 00007F6DCABA9D07 Unknown Unknown Unknown
libmtmpi.so.1 00007F6DCABE589A Unknown Unknown Unknown
ricc2_mpi 00000000005A2E83 ccn3comm_ 339 ccn3comm.f
ricc2_mpi 000000000042A9FD MAIN__.P 2648 ricc2.f
ricc2_mpi 000000000040BC7C Unknown Unknown Unknown
libc.so.6 00007F6DCA360BA6 Unknown Unknown Unknown
ricc2_mpi 000000000040BBAA Unknown Unknown Unknown
forrtl: error (78): process killed (SIGTERM)
Image PC Routine Line Source
libmtmpi.so.1 00007F9AC7112168 Unknown Unknown Unknown
libmtmpi.so.1 00007F9AC70FFB70 Unknown Unknown Unknown
libmtmpi.so.1 00007F9AC7102B54 Unknown Unknown Unknown
libmtmpi.so.1 00007F9AC7100A6A Unknown Unknown Unknown
libmtmpi.so.1 00007F9AC714F3B2 Unknown Unknown Unknown
libmtmpi.so.1 00007F9AC70F3080 Unknown Unknown Unknown
libmtmpi.so.1 00007F9AC707A08F Unknown Unknown Unknown
libmtmpi.so.1 00007F9AC7079D07 Unknown Unknown Unknown
libmtmpi.so.1 00007F9AC70B589A Unknown Unknown Unknown
ricc2_mpi 00000000005A2E83 ccn3comm_ 339 ccn3comm.f
ricc2_mpi 000000000042A9FD MAIN__.P 2648 ricc2.f
ricc2_mpi 000000000040BC7C Unknown Unknown Unknown
libc.so.6 00007F9AC6830BA6 Unknown Unknown Unknown
ricc2_mpi 000000000040BBAA Unknown Unknown Unknown
forrtl: error (78): process killed (SIGTERM)
Image PC Routine Line Source
libmtmpi.so.1 00007F15E7103168 Unknown Unknown Unknown
libmtmpi.so.1 00007F15E70EF38E Unknown Unknown Unknown
libmtmpi.so.1 00007F15E70F3AE8 Unknown Unknown Unknown
libmtmpi.so.1 00007F15E70F1A6A Unknown Unknown Unknown
libmtmpi.so.1 00007F15E71403B2 Unknown Unknown Unknown
libmtmpi.so.1 00007F15E70E4080 Unknown Unknown Unknown
libmtmpi.so.1 00007F15E7069A0F Unknown Unknown Unknown
libmtmpi.so.1 00007F15E706B066 Unknown Unknown Unknown
libmtmpi.so.1 00007F15E706AD07 Unknown Unknown Unknown
libmtmpi.so.1 00007F15E70A689A Unknown Unknown Unknown
ricc2_mpi 00000000005A2E83 ccn3comm_ 339 ccn3comm.f
ricc2_mpi 000000000042A9FD MAIN__.P forrtl: error (78): process killed (SIGTERM)
Image PC Routine Line Source
libmtmpi.so.1 00007F275EEEF174 Unknown Unknown Unknown
libmtmpi.so.1 00007F275EEDCB70 Unknown Unknown Unknown
libmtmpi.so.1 00007F275EEDFB54 Unknown Unknown Unknown
libmtmpi.so.1 00007F275EEDDA6A Unknown Unknown Unknown
libmtmpi.so.1 00007F275EF2C3B2 Unknown Unknown Unknown
libmtmpi.so.1 00007F275EED0080 Unknown Unknown Unknown
libmtmpi.so.1 00007F275EE55A0F Unknown Unknown Unknown
libmtmpi.so.1 00007F275EE57066 Unknown Unknown Unknown
libmtmpi.so.1 00007F275EE56D07 Unknown Unknown Unknown
libmtmpi.so.1 00007F275EE9289A Unknown Unknown Unknown
ricc2_mpi 00000000005A2E83 ccn3comm_ 339 ccn3comm.f
ricc2_mpi 000000000042A9FD MAIN__.P 2648 ricc2.f
ricc2_mpi 000000000040BC7C Unknown Unknown Unknown
2648 ricc2.f
libc.so.6 00007F15E6821BA6 Unknown Unknown Unknown
ricc2_mpi 000000000040BC7C Unknown Unknown Unknown
ricc2_mpi 000000000040BBAA Unknown Unknown Unknown
libc.so.6 00007F275E60DBA6 Unknown Unknown Unknown
ricc2_mpi 000000000040BBAA Unknown Unknown Unknown
when task is running in serial mode i've got the same error.
Thanks in advance, Plato.
DONE with this problem.
Program crashes if in $excitations subsection there are spectrum and exprop keywords.
But if only one of these keywords is in $excitation subsection - program does not crash.
