[gmx-users] how can we control output ?

Albert mailmd2011 at gmail.com
Wed Aug 14 15:43:32 CEST 2013


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?

THX

Albert



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