Hi everyone,
I try to run a Replica Exchange MD simulation, but after a few cycles,
the program crashes with the error message:
Unit 6 Error on OPEN: md.out.000
Unit 6 Error on OPEN: md.out.001
MPI: On host soleil1, Program /usr/local/amber8/exe/sander.REM, Rank 1,
Process 3058 called MPI_Abort(<communicator>, 1)
I've launched the simulation with the command:
mpirun -np 2 sander.REM -O -ng 2 -rem 1 -remlog rem.log -i md.in -o
md.out -p peptide.parm -c md.crd -r md.rst -x md.mdcrd
and the ouput files look fine.
I've sent the remlog and the input files in attachment.
Does anyone have an idea of what is happening?
Thanks
Guillaume
input for Replica 2
&cntrl
imin=0, irest=1, ntx=5,
nstlim=2000, numexchg=50000, dt=0.001, temp0 = 267.4,
ntc=1, ntf=1,
ntt=3, gamma_ln = 20,
ntpr=50, ntwx=50,
ntb=0,
cut=12.
/
input for Replica 1
&cntrl
imin=0, irest=0, ntx=1,
nstlim=2000, numexchg=50000, dt=0.001, temp0 = 250,
ntc=1, ntf=1,
ntt=3, gamma_ln = 20,
ntpr=50, ntwx=50,
ntb=0,
cut=12.
/
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Fri Apr 18 2008 - 21:14:46 PDT
