Dear all,
I'm heating my system, but the maximum walltime in my cluster is 1 week,
that won't probably be enough. This in my current input:
*Implicit solvent constant pH initial heating mdin &cntrl imin=0,
irest=0, ntx=1, ntpr=500, ntwx=500, nstlim=1000000, dt=0.002, ntt=3,
tempi=10, temp0=300, tautp=2.0, ig=-1, ntp=0, ntc=2, ntf=2,
cut=30, ntb=0, igb=2, tol=0.000001, nrespa=1, saltcon=0.1,
icnstph=1, ntcnstph=100000000, gamma_ln=5.0, ntwr=500, ioutfm=1,
nmropt=1, / &wt TYPE='TEMP0', ISTEP1=1, ISTEP2=500000, VALUE1=10.0,
VALUE2=300.0, / &wt TYPE='END' /*
First of all..my system has 3744 atoms and I'm running pmemd on 36 cores
(Intel X5675 3.06 GHz). It has an average of 10.5 minutes per picosecond,
so it will take more than two weeks to finish. Is it normal? Isn't it VERY
slow?
Second, what do I have to change in the input file when I'll have to
restart the simulation?
Thanks,
Elisa
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Received on Thu Feb 11 2016 - 03:00:03 PST
