Dear Amber users,
I am trying to use Amber 12 CUDA-PMEMD for an angle restrained MD
simulation. Unfortunately, simulation terminated with following error.
*****************************************************************************
Warning: Error opening "Old" file from subroutine OPNMRG
File = angle_pbc.RST
*******************************************************************************
While browsing through the Amber mailsit, I came to know it may be because
of the wrong format for the RST file. To check this, I have just copied the
format of 'angle_pbc.RST' and also the 'mdin' file from
'/amber12/test/cuda/nmropt/pme/angle/' and this time also the job got
terminated with same error.
Below is the input I am using for CUDA-PMEMD ........
md.in
**********************************************************
md, npt, equilibrium to 300K quickly,
&cntrl
imin = 0, ntx = 7, irest = 1,
ntpr = 100, ntwx = 1000, ntwe = 0, ntwprt=0,
ntc = 2, ntf = 2, nmropt = 1,
nstlim = 2500000, dt =0.002,iwrap=1,
tempi=300.0, temp0 = 300.0, ntt =1, tautp =2.0,
ntb = 1, ntp = 0, taup = 2.0, pres0 =1.0,
/
&wt TYPE='DUMPFREQ', istep1=2 /
&wt TYPE='END' /
DISANG=angle_pbc.RST
DUMPAVE=dist_vs_t
LISTIN=POUT
LISTOUT=POUT
/
***********************************************************
angle_pbc.RST
****************************************
# angle
&rst iat= 3117, 3001, 2358, r1 =49.00, r2 = 51.00, r3 = 51.00, r4=53.00,
rk2=150.0, rk3=150.0, /
******************************************
Can anyone help me to figure out what is wrong with my input files?
Many thanks in advance
Regards
Anu
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Received on Wed Nov 20 2013 - 03:30:02 PST
