[molpro-user] CASPT2 sudden exit with out printing any error message
gmahesh at students.iiserpune.ac.in
Fri Sep 5 12:27:21 BST 2014
I'm performing a caspt2 calculation for a triplet ground and excited state
with 4 state averaged (S0, S1, T1 and T2) casscf wave function as reference
for caspt2 single point energy but, it is stopping suddenly and exiting
with out printing any error message (have copied the end part of out put).
For some calculations it was exited after some iterations of CASPT2.
Here is the part of the input
Partial out put
Number of internal configurations: 736164
Number of singly external configurations: 246614940
Number of doubly external configurations: 8629935
Total number of contracted configurations: 255981039
Total number of uncontracted configurations:36317526245
I guess it's not the issue related to memory exceeds total system memory.
we have 438 Gb of memory per each node and I have asked for 128 Gb of memory
Filesystem Size Used Avail Use% Mounted on
/dev/sda1 16G 3.2G 12G 22% /
tmpfs 32G 0 32G 0% /dev/shm
/dev/sda5 438G 49G 367G 12% /state/partition1
/dev/sda2 3.9G 283M 3.4G 8% /var
Should I have to increase the memory? I hope I'm not making any silly
mistake in my input.
Thanks in advance for your suggestions
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