Dear Amber developers,
I had the Amber12 that worked well. The same calculations I tried to run on
Amber16 newly installed on another computer. The extract_coords of Amber16
indicates the following error
At line 434 of file make_crd_hg.F (unit = 5, file = 'stdin')
Fortran runtime error: Bad value during floating point read
make: *** [all] Error 141
In addition the mdcrd file of the prod1 generated by Amber16 has a size of
3,573.oo8 unlike the same file generated by Amber12 that has a size of
7,231,781.
The prod.in used in both cases is:
prod
&cntrl
imin=0,irest=1,ntx=5,
nstlim=125000,dt=0.002,
ntc=2,ntf=2,ig=-1,
cut=8.0, ntb=2, ntp=1, taup=2.0,
ntpr=5000, ntwx=5000,
ntt=3, gamma_ln=2.0,
temp0=300.0,
/
What can these problems be caused by? Could you please help me?
Thanking you in advance,
--
Área de Software
Investigación Facultad de Química
Universidad de Santiago de Chile
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Received on Thu Dec 14 2017 - 17:00:03 PST
