echo
title "QCISD"
permanent_dir ......
start QCISD
memory stack 2320 mb heap 180 mb global 2000 mb noverify
geometry units angstrom
45 atoms
end
basis
O library 6-311g
H library 6-311g
C library 6-311g
end
scf
thresh 1.0e-8
tol2e 1.0e-8
singlet
rhf
maxiter 200
end
tce
QCISD(t)
maxiter 60
diis 3
thresh 1.e-6
2eorb
2emet 3
attilesize 40
tilesize 8
freeze core atomic
end
task tce energy
After running for 8 hours in 15 nodes I got a following error.
t2 file size = 372112063
t2 file name = ./QCISD.t2
t2 file handle = -996
CCSD(T)
Using plain CCSD(T) code
41: error ival=11
75: error ival=11
(rank:41 hostname:g432 pid:19888):ARMCI DASSERT fail. ../../ga-5-3/armci/src/devices/openib/openib.c:armci_send_complete():459 cond:(pdscr->status==IBV_WC_SUCCESS)
35: error ival=11
(rank:35 hostname:g431 pid:15507):ARMCI DASSERT fail. ../../ga-5-3/armci/src/devices/openib/openib.c:armci_send_complete():459 cond:(pdscr->status==IBV_WC_SUCCESS)
49: error ival=11
45: error ival=11
(rank:49 hostname:g433 pid:5427):ARMCI DASSERT fail. ../../ga-5-3/armci/src/devices/openib/openib.c:armci_send_complete():459 cond:(pdscr->status==IBV_WC_SUCCESS)
I appreciate your help to resolve this issue.
Thank you.
Sujala
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