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You can choose an avatar and change the default style by going to "Profile" → "Personality" or "Display".#1 2019-12-03 01:46:36
- yqzhang6518
- Member
- Registered: 2016-04-20
- Posts: 11
[SOLVED] CASPT2 parallel calculation with MOLCAS 8.4
Dear All,
I have two machine on which I installed MOLCAS 8.4 with the same version of openmpi3.1.4. The linux versions are different on two machine. One is CentOs 6.5 and the other is CentOs 7.0. On the machine with CentOs 6.5, the Caspt2 parallel calculation can not continuously run. The CPU usage is often close to zero. Thus, it costs much more time for the same input file than the other machine with CentOs 7.0. The CPU and the other hardware are the same for the two machine. I don't konw why? Thank you very much.
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#2 2019-12-03 09:11:34
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,080
Re: [SOLVED] CASPT2 parallel calculation with MOLCAS 8.4
Do they have the same amount of memory (and are you using the same MOLCAS_MEM)? Are you using the same kind of disk (e.g. ssd, local or network) for the scratch directory?
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#3 2019-12-05 08:52:49
- yqzhang6518
- Member
- Registered: 2016-04-20
- Posts: 11
Re: [SOLVED] CASPT2 parallel calculation with MOLCAS 8.4
Thank you very much! I have solved it. The disk has some problem. After I partitioned the disk again, it's Ok.
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