Dear Amber users,
I've noticed that I always got a crush with the Fortran error in the
case of the execution of the input file with the following options
used to run job with GPU:
*************************************************************************
***************************** md.in ******************************
*************************************************************************
MD without restraints during 20ns at constant T= 330K & P= 1Atm
&cntrl
imin=0, ntx=5, ntpr=5000, ntwr=5000, ntwx=5000, ntwe=5000,
nscm=5000,
ntf=2, ntc=2,
ntb=2, ntp=1, taup=0.5,
nstlim=250000000, dt=0.002,
cut=10.0,
ntt=3, gamma_ln=2.0, ig=-1,
iwrap=1,
irest=1,
temp0=330.0
/
&end
&ewald
netfrc = 0,
skin_permit = 0.75,
&end
I could fix it via adding an empty line after the last &end. Could it
be related to my particular system or is it a bug of the amber22?
Many thanks in advance
Enrico
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Received on Thu Aug 04 2022 - 13:38:12 PDT
