Re: [gmx-users] efficiency in HPC

Albert, It looks like you are trying to compile for an IBM Power 7 system. What is the 'other machine' you are comparing it to, and did you use the same number of cores in each case? Prentice On 08/29/2013 03:54 PM, Albert wrote: Hello: I compiled 4.6.3 in HPC with following steps: set

Re: [gmx-users] Assistance needed running gromacs 4.6.3 on Blue Gene/P

ave to hack cmake/Platform/BlueGeneP-static-XL-C.cmake. Anyway, if you can compile with -g, then the core file will tell us in what function it is dying, which might help locate the problem. Mark On Tue, Aug 6, 2013 at 11:43 PM, Prentice Bisbal wrote: Dear GMX-users, I need some assi

Re: [gmx-users] Assistance needed running gromacs 4.6.3 on Blue Gene/P

Bogdan, Prentice On 08/07/2013 05:51 AM, Bogdan Costescu wrote: Hi Prentice, The subject and first phrase mention version 4.6.3, but all scripts refer to 4.6.2. Are you sure you are not mixing versions ? Do you have another 4.6.x version working already ? Your correct - I'm working with vers

Re: [gmx-users] Assistance needed running gromacs 4.6.3 on Blue Gene/P

On 08/07/2013 10:35 AM, Prentice Bisbal wrote: Bogdan, Prentice On 08/07/2013 05:51 AM, Bogdan Costescu wrote: Hi Prentice, The subject and first phrase mention version 4.6.3, but all scripts refer to 4.6.2. Are you sure you are not mixing versions ? Do you have another 4.6.x version working

[gmx-users] Assistance needed running gromacs 4.6.3 on Blue Gene/P

Dear GMX-users, I need some assistance running Gromacs 4.6.3 on a Blue Gene/P. Although I have a background in Chemistry, I'm an experienced professional HPC admin who's relatively new to supporting Blue Genes and Gromacs. My first Gromacs user is having trouble running Gromacs on our BG/P. H