Re: [gmx-users] HPC mpi how to run batch system

2010-12-23 Thread Mark Abraham
On 23/12/2010 6:58 PM, gromacs wrote: I think the batch system will be more efficient. The interactive mode is not good, because we have to wait for the job. So is there any program or do we have to write some small program to creat a batch jobs? You normally need to write a script. The admini

RE: [gmx-users] HPC mpi how to run

2010-12-14 Thread Shi Wenxiong (Dr)
From: gmx-users-boun...@gromacs.org [gmx-users-boun...@gromacs.org] On Behalf Of gromacs [ptf1...@163.com] Sent: Wednesday, December 15, 2010 9:42 AM To: gmx-users@gromacs.org Subject: [gmx-users] HPC mpi how to run Hi , I have installed PSFTP and PuTTY.

Re: [gmx-users] HPC mpi how to run

2010-12-14 Thread Justin A. Lemkul
gromacs wrote: Hi , I have installed PSFTP and PuTTY. I have seen the Gromacs-4.0.7 in ./opt in wivenhoe (cluster), and i know how to upload my file to my folder using PSFTP. However i donot know how to run it in HPC; when i using Gromacs-4.0.7 in my desktop, if the Gromacs is installed pr