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
tomek
On Mon, May 21, 2012 at 2:39 AM, mu xiaojia <muxiaojia2...@gmail.com
<mailto:muxiaojia2...@gmail.com>> wrote:
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.com <mailto:tomek.wlodar...@gmail.com>> 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.ot...@gmail.com <mailto:francesco.ot...@gmail.com>>
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
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
Francesco
2012/5/20 Tomek Wlodarski <tomek.wlodar...@gmail.com
<mailto:tomek.wlodar...@gmail.com>>
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
simulation (I have cpt file: for example -s1_prev.cpt?)
Something like: -cpi "-s" ??
Thanks for suggestions!
Best!
tomek
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Cordiali saluti, Dr.Oteri Francesco
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