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
[glenn32-3.int
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 wrote:
> Hi gmx-users
>
>
>
> I had an error as followed when I restart my REMD with commands:
>
>
>
> mpirun mdrun_mpi -multi 96 -deffn
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
[glenn32-3.int.private:26
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
tome
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 wrote:
> try put -s before -deffnm
> mdrun_mpi -s -deffnm file_name -multi 120 -replex 250 -cpi -append
>
>
> On Sun, May 20, 2012
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
wrote:
> Hi Francesco,
>
> Thanks!
> However, it does not work with my case..
>
> tomek
>
> On Sun, May 20, 2012 at 1:47 PM, francesco oteri <
> francesco
Hi Francesco,
Thanks!
However, it does not work with my case..
tomek
On Sun, May 20, 2012 at 1:47 PM, francesco oteri
wrote:
> Hi,
> usually I use something like:
>
> mdrun_mpi -v -deffnm topol_ -multi 72 -replex 1000 *-cpt*
> *
> *
> gromacs is smart enough to understand that it has to load
Hi,
usually I use something like:
mdrun_mpi -v -deffnm topol_ -multi 72 -replex 1000 *-cpt*
*
*
gromacs is smart enough to understand that it has to load topol_1.cpt
topol_2.cpt ecc.ecc
Anyway, you can do a small test, i.e. using 5 replicas and stopping you
simulation after a few seconds
Hi,
I am running REMD simulation:
mdrun_mpi -v -deffnm -s topol_ -multi 72 -replex 1000
I am getting files with name like -s* (for example -s1.trr)
How now I could restart this simulation?
I know that for regular MD simulation only I need -cpi cpt_file_name
--append to add, but what with REMD s
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