Re: [gmx-users] grompp in GROMACS 4

grompp in 4.0.7 doesn't use the -np flag anymore. You don't need it. In your example just do this: grompp_mpi -v -f _ _ _ mdrun_mpi -v -f -deffnm -np -Matt- edmund lee wrote: Dear all, I am new in Gromacs 4.0.7 before this I was using the GROMACS 3.3.3. I have some doubt in the grompp

Re: [gmx-users] grompp in GROMACS 4

edmund lee wrote: Dear all, I am new in Gromacs 4.0.7 before this I was using the GROMACS 3.3.3. I have some doubt in the grompp commands when i want to run in parallel In Gromacs 3, I just use: grompp_mpi -v -f _ _ _ -np 4 then, mdrun_mpi -v -f -deffnm -np 4 but in Gromacs 4, I cant u

[gmx-users] grompp in GROMACS 4

Dear all, I am new in Gromacs 4.0.7 before this I was using the GROMACS 3.3.3. I have some doubt in the grompp commands when i want to run in parallel In Gromacs 3, I just use: grompp_mpi -v -f _ _ _ -np 4 then, mdrun_mpi -v -f -deffnm -np 4 but in Gromacs 4, I cant use 4 nodes in grompp

Re: [gmx-users] grompp in GROMACS 4

Hi, you don't use -np ??? anymore, GROMACS use all the available (MPI connected )CPU. On 4/02/10 2:55 PM, Mark Abraham wrote: On 04/02/10 14:42, edmund lee wrote: Dear all, I am new in Gromacs 4.0.7 before this I was using the GROMACS 3.3.3. I have some doubt in the grompp commands when

Re: [gmx-users] grompp in GROMACS 4

On 04/02/10 14:42, edmund lee wrote: Dear all, I am new in Gromacs 4.0.7 before this I was using the GROMACS 3.3.3. I have some doubt in the grompp commands when i want to run in parallel In Gromacs 3, I just use: grompp_mpi -v -f _ _ _ -np 4 then, mdrun_mpi -v -f -deffnm -np 4 but in Gr

[gmx-users] grompp in GROMACS 4

Dear all, I am new in Gromacs 4.0.7 before this I was using the GROMACS 3.3.3. I have some doubt in the grompp commands when i want to run in parallel In Gromacs 3, I just use: grompp_mpi -v -f _ _ _ -np 4 then, mdrun_mpi -v -f -deffnm -np 4 but in Gromacs 4, I cant use 4 nodes in gro