Re: [gmx-users] running CPMD with GROMACS interface in SGI irix 6.5

Hi James, It seems that the problem has no connection with QM/MM implementation and it is something related to CPMD compilation in your architecture. You can verify whether this is true by running the CPMD alone. If the problem persists, I suggest you to try without any optimization flag for the C

Re: [gmx-users] running CPMD with GROMACS interface in SGI irix 6.5

James, Could you please send me the 'output.mdrun_xx' (xx=em or md) file where this error message is printed? Which CPMD version are you using? Pradip. On Sep 12, 2006, at 9:10 PM, james zhang wrote: Hi   I got some trouble in running CPMD with GROMACS interface in SGI irix 6.5. Thanks in adva

Re: [gmx-users] running CPMD with GROMACS interface in SGI irix 6.5

Hi James, Thanks for reporting the problem. I was out and also could not see mails from this server. I got you mail today and will reply to you asap. Best, Pradip. On Sep 12, 2006, at 9:10 PM, james zhang wrote: Hi   I got some trouble in running CPMD with GROMACS interface in SGI irix 6.5. Th

[gmx-users] running CPMD with GROMACS interface in SGI irix 6.5

Hi   I got some trouble in running CPMD with GROMACS interface in SGI irix 6.5. Thanks in advance   the error is  [PEAK NUMBER  116]   PEAK MEMORY  14169180 =  113.4 MBytes [ALL. NUMBER  116]  TOTAL MEMORY  13983696 =  111.9 MBytes =