Re: [gmx-users] Possible bug: energy changes with the number of nodes for energy minimization

2012-05-30 Thread Teemu Murtola
On Tue, May 29, 2012 at 1:22 PM, Stephen Cox stephen.cox...@ucl.ac.uk wrote: I'm running a number of energy minimizations on a clathrate supercell and I get quite significantly different values for the total energy depending on the number of mpi processes / number of threads I use. You are

[gmx-users] Possible bug: energy changes with the number of nodes for energy minimization

2012-05-29 Thread Stephen Cox
Hi, I'm running a number of energy minimizations on a clathrate supercell and I get quite significantly different values for the total energy depending on the number of mpi processes / number of threads I use. More specifically, some numbers I get are: #cores energy 1

Re: [gmx-users] Possible bug: energy changes with the number of nodes for energy minimization

2012-05-29 Thread Justin A. Lemkul
On 5/29/12 6:22 AM, Stephen Cox wrote: Hi, I'm running a number of energy minimizations on a clathrate supercell and I get quite significantly different values for the total energy depending on the number of mpi processes / number of threads I use. More specifically, some numbers I get are: