Re: [gmx-users] problems with parallel mdrun

Carsten Kutzner wrote: Mark Abraham wrote: Gurpreet Singh wrote: I get the following errors while using paralled version of mdrun compiled with openmpi. mpirun -np 4 mdrun_d_mpi -np 4 -v -deffnm EQUI1 * Program mdrun_d_mpi, VERSION 3.3.99_development_20070720 Source code file: gmx_parallel_

RE: [gmx-users] problems with parallel mdrun

sers Subject: Re: [gmx-users] problems with parallel mdrun singh wrote: > Dear Mark, > Thanks for the reply. > I am using the following options for the electrostatics in the mdp file > coulombtype = pme > fourierspacing = 0.1 > pmeorder= 4 > o

Re: [gmx-users] problems with parallel mdrun

singh wrote: Dear Mark, Thanks for the reply. I am using the following options for the electrostatics in the mdp file coulombtype = pme fourierspacing = 0.1 pmeorder= 4 optimize_fft= yes ewald_rtol = 1.0e-5 ewald_geometry = 3dc So if I under

Re: [gmx-users] problems with parallel mdrun

Mark Abraham wrote: > Gurpreet Singh wrote: >> I get the following errors while using paralled version of mdrun compiled >> with openmpi. >> mpirun -np 4 mdrun_d_mpi -np 4 -v -deffnm EQUI1 >> * >> Program mdrun_d_mpi, VERSION 3.3.99_development_20070720 >> Source code file: gmx_parallel_3dfft.c

RE: [gmx-users] problems with parallel mdrun

-users] problems with parallel mdrun Gurpreet Singh wrote: > Dear gmx users, > > I am using a current CVS version of Gromacs and using the newly introduced > options for simulations with walls. I am facing the following two > problems. You should send separate emails for each problem,

Re: [gmx-users] problems with parallel mdrun

Gurpreet Singh wrote: Dear gmx users, I am using a current CVS version of Gromacs and using the newly introduced options for simulations with walls. I am facing the following two problems. You should send separate emails for each problem, with different subject headings, so that people with r