Hi gmx-users
I had an error as followed when I restart my REMD with commands:
mpirun mdrun_mpi -multi 96 -deffnm prefix_ -s prefix_.tpr -cpi -noappend
-replex 250 in gromacs version 4.5.5
Error:
[glenn32-3.int.private:26794] *** An error occurred in MPI_Allreduce
Probably the same issue as http://redmine.gromacs.org/issues/1072,
which is probably fixed if you update to 4.5.7.
Mark
On Fri, Aug 16, 2013 at 3:05 PM, Min Wu min...@chem.gu.se wrote:
Hi gmx-users
I had an error as followed when I restart my REMD with commands:
mpirun mdrun_mpi -multi
Hi gmx-users
I had an error as followed when I restart my REMD with commands:
mpirun mdrun_mpi -multi 96 -deffnm prefix_ -s prefix_.tpr -cpi -noappend
-replex 250 in gromacs version 4.5.5
Error:
[glenn32-3.int.private:26794] *** An error occurred in MPI_Allreduce
Hi,
-s before -deffnm works, now after starting once more REMD from
the scratch I can do restart.
Thanks.
Best
tomek
On Mon, May 21, 2012 at 2:39 AM, mu xiaojia muxiaojia2...@gmail.com wrote:
try put -s before -deffnm
mdrun_mpi -s -deffnm file_name -multi 120 -replex 250 -cpi -append
On
On 23/05/2012 1:24 AM, Tomek Wlodarski wrote:
Hi,
-s before -deffnm works, now after starting once more REMD from
the scratch I can do restart.
I use
mpirun mdrun_mpi -multi $nrepls -deffnm ${name}_sim $npme -cpi
${name}_sim -append
and it Just Works with 4.5.5.
Mark
Thanks.
Best
Hi Francesco,
Thanks!
However, it does not work with my case..
tomek
On Sun, May 20, 2012 at 1:47 PM, francesco oteri
francesco.ot...@gmail.comwrote:
Hi,
usually I use something like:
mdrun_mpi -v -deffnm topol_ -multi 72 -replex 1000 *-cpt*
*
*
gromacs is smart enough to understand
try put -s before -deffnm
mdrun_mpi -s -deffnm file_name -multi 120 -replex 250 -cpi -append
On Sun, May 20, 2012 at 4:50 PM, Tomek Wlodarski
tomek.wlodar...@gmail.comwrote:
Hi Francesco,
Thanks!
However, it does not work with my case..
tomek
On Sun, May 20, 2012 at 1:47 PM, francesco
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