Re: [gmx-users] Gromacs-mpi with Rocks v4.0

2006-06-15 Thread David van der Spoel
Arneh Babakhani wrote: Hi Francisco, was wondering if you ever resolved this issue? I too am trying to install gromacs mpi on our cluster, but have had no luck. I get the following error in the configure step: [EMAIL PROTECTED] gromacs-3.3.1]$ ./configure --enable-mpi

Re: [gmx-users] Gromacs-mpi with Rocks v4.0

2006-06-12 Thread kobi
Hi Francisco If you intalled gromacs-mpi directly, then try to use just mdrun instead of mdrun_mpi. Normally you only have a mdrun_mpi if the singleprocessorversion was installed first and you only added the multiprocessorversion afterwards. ciao Jan Francisco Tufró schrieb: David, thanks for

Re: [gmx-users] Gromacs-mpi with Rocks v4.0

2006-06-12 Thread kobi
Oh, thanks for correction. I'm sorry I got the exact details wrong. Didn't want to confuse anyone. Jan Mark Abraham schrieb: kobi wrote: Hi Francisco If you intalled gromacs-mpi directly, then try to use just mdrun instead of mdrun_mpi. Normally you only have a mdrun_mpi if the

Re: [gmx-users] Gromacs-mpi with Rocks v4.0

2006-06-12 Thread Francisco Tufró
well, i have installed the rpm versions of gromacs, and gromacs-mpi, didn't compiled it by hand. i just wonder if there is an example of using gromacs with mpi, like the demo in /usr/share/gromacs/tutor/demo but showing the usage with mpi. ThanksOn 6/12/06, kobi [EMAIL PROTECTED] wrote: Oh, thanks

[gmx-users] Gromacs-mpi with Rocks v4.0

2006-06-09 Thread Francisco Tufró
Hello list, My name is Francisco and I'm configuring a cluster to run gromacs using mpi. As far as i concern i have to install both gromacs and gromacs-mpi. The question is: do i have to install it on every cluster machinne? i have made some tests and it seems that the answer is yes, but i would

Re: [gmx-users] Gromacs-mpi with Rocks v4.0

2006-06-09 Thread David van der Spoel
Francisco Tufró wrote: Hello list, My name is Francisco and I'm configuring a cluster to run gromacs using mpi. As far as i concern i have to install both gromacs and gromacs-mpi. The question is: do i have to install it on every cluster machinne? i have made some tests and it seems that the

Re: [gmx-users] Gromacs-mpi with Rocks v4.0

2006-06-09 Thread Francisco Tufró
David, thanks for answering.strange. i've installed one version of gromacs on the front end machinne but when it tries to run mprun_mpi it says that cannot find it (obvously because is searching on a node that is not the frontend machinne). Where can i find a step by step example of working with