[molpro-user] a pspace error propblem with multi
wang.bingwu at gmail.com
Mon Dec 4 02:38:35 GMT 2006
Dear Molpro users,
I encounted a confused problem when doing the multi calcultion.
Using the same input including basis, initial orbital and multi input
specification, it can get converged results sometime, but often occured a
non-zero pspace error depending the time and platform. For example, I got
well converged results on a AMD opteraon + redhat9 platform, but occured
non-zero pspace error when run at a Itanium2 + redhat platform using
complete same input. It's real confused and disappointed problem when need
transfer a big job from small platform to a big platform. Does anyone else
have this problem?
Chemistry Department, Peking University
email: bwwang at pku.edu.cn
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