On 8/14/13 9:43 AM, Albert wrote:
Hello:
I am producing MD production with command:
mpirun -np 24 mdrun_mpi -plumed plumed.dat -s md.tpr -v -g md.log -x md.xtc -o
md.trr -e md.edr
I notice that it generate two additional files:
HILLS COLVAR
the output in this two files are very frequent such as:
#! FIELDS time cv1 cv2 vbias
0.0000 -1.372322679 0.467140973 0.000000000
0.0900 -1.225425363 0.486899137 0.029999999
0.1800 -1.420091748 0.546218574 0.031921782
0.2700 -1.430565715 0.584925413 0.057605527
0.3600 -1.193568826 0.524875879 0.056731977
0.4500 -1.215992570 0.439122081 0.074018419
0.5400 -1.320514202 0.395002633 0.059704699
0.6300 -1.247566938 0.493606031 0.119831786
0.7200 -1.258976460 0.403684765 0.120678633
AND:
0.090 -1.225425363 0.486899137 0.086999997 0.086999997
0.061249998 1.960
0.180 -1.420091748 0.546218574 0.086999997 0.086999997
0.061201861 1.960
0.270 -1.430565715 0.584925413 0.086999997 0.086999997
0.060562217 1.960
0.360 -1.193568826 0.524875879 0.086999997 0.086999997
0.060583858 1.960
0.450 -1.215992570 0.439122081 0.086999997 0.086999997
0.060157006 1.960
0.540 -1.320514202 0.395002633 0.086999997 0.086999997
0.060510237 1.960
0.630 -1.247566938 0.493606031 0.086999997 0.086999997
0.059040397 1.960
0.720 -1.258976460 0.403684765 0.086999997 0.086999997
0.059019958 1.960
0.810 -1.331293344 0.531644762 0.086999997 0.086999997
0.059053400 1.960
0.900 -1.477816820 0.541284800 0.086999997 0.086999997
0.059861982 1.960
I am performing 200 ns MD simulations. The file probably will become too big....
I am just wondering how can we setup the frequency record for the HILL and
COLVAR file?
I would suggest asking PLUMED questions on the PLUMED forum.
-Justin
--
==================================================
Justin A. Lemkul, Ph.D.
Postdoctoral Fellow
Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201
jalem...@outerbanks.umaryland.edu | (410) 706-7441
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