Dear developers and users of nwchem,
I got an error when i was runing the 'task ccsd(t) saddle' module.
Here is the ending of outputfile:
ccsd(t): done 145 out of 201 progress: 72.1%
ccsd(t): done 146 out of 201 progress: 72.6%
ccsd(t): done 147 out of 201 progress: 73.1%
ccsd(t): done 148 out of 201 progress: 73.6%
ccsd(t): done 149 out of 201 progress: 74.1%
ccsd(t): done 150 out of 201 progress: 74.6%
ccsd(t): done 151 out of 201 progress: 75.1%
ccsd(t): done 152 out of 201 progress: 75.6%
ccsd(t): done 153 out of 201 progress: 76.1%
ccsd(t): done 154 out of 201 progress: 76.6%
ccsd(t): done 155 out of 201 progress: 77.1%
24: error ival=4
(rank:24 hostname:gk1531 pid:31751):ARMCI DASSERT fail. ../../ga-5-4/armci/src/devices/openib/openib.c:armci_call_data_server():2209 cond:(pdscr->status==IBV_WC_SUCCESS)
0:Terminate signal was sent, status=: 15
(rank:0 hostname:gk1536 pid:9258):ARMCI DASSERT fail. ../../ga-5-4/armci/src/common/signaltrap.c:SigTermHandler():477 cond:0
It seemed not caused by bad geometry. What does the "ival=4" mean?
Here is my input:
memory stack 1500 mb heap 100 mb global 1500 mb
start 01
permanent_dir ./perm
scratch_dir ./scratch
charge -1
geometry units angstroms noautoz noautosym print xyz
H -0.23074692 -0.80502172 -0.63610990
H -0.22005887 0.79522434 -0.66200930
N -0.50955257 0.00610625 -0.08628908
Cl 1.36658873 0.00910170 0.92937088
F -1.90684621 -0.00545554 -1.41895140
end
basis "ao basis"
- library aug-cc-pvtz file /home-gk/users/nscc338_XYL/nwchem-6.6/src/basis/libraries/
end
ccsd
nodisk
end
task scf saddle
task ccsd(t) saddle
task ccsd(t) freq
Thanks.
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