[gmx-users] Re: CPMD continue running although the job is finished

on with Gromacs-4.5; we will fix that in the newer version. " On Thu, Apr 7, 2011 at 3:37 PM, Elena Formoso < elena.form...@phys.chem.ethz.ch> wrote: > Dear users, > > I am trying to use gromacs/CPMD. > > Gromacs-3.3.1_qmmm-1.3.2 > CPMD-3.13.2 > > To test it

[gmx-users] CPMD continue running although the job is finished

* * THE COMMAND WAS ISSUED AT Wed Apr 6 20:14:15 2011 * * * [md.log] Finished mdrun on node 0 Wed Apr 6 18:45:09 2011 Regards ******* Elena Formoso ETH Zürich and Università della Svizze

Re: [gmx-users] gromacs/CPMD. Is LAM mandatory?

tion, but > you should start GMX on a single core and CPMD in parallel (via > runcpmd). You can not run both in parallel. > > Greets, > Christian > > On Thu, 2011-03-31 at 13:05 +0200, Elena Formoso wrote: > > Dear all, > > I am trying to do a QM/MM calculation wit

[gmx-users] gromacs/CPMD. Is LAM mandatory?

Dear all, I am trying to do a QM/MM calculation with gromacs/CPMD. When I try to use a parallel version of mdrun and CPMD I get a segmentation fault. I have seen in the examples that LAM is used in runcpmd. It is mandatory for parallel runs? I do not have this problem when I run just CPMD in paral

[gmx-users] gromacs/CPMD. Is LAM mandatory?

Hi I am trying to do a QM/MM calculation with gromacs/CPMD. When I try to use a parallel version of mdrun and CPMD I get a segmentation fault. I have seen in the examples that LAM is used in runcpmd. It is mandatory for parallel runs? Thanks *** Elena ETH Zürich an