I am running Metadynamics with gromacs, I saw a jump in the frame after
the simulation was running for a while, I copy here part of the log file:
Step Time Lambda
20557500 41115.00000 0.00000
Energies (kJ/mol)
Angle Proper Dih. LJ-14 Coulomb-14 LJ (SR)
3.54705e+03 2.44201e+03 1.44990e+03 1.94769e+04 2.63535e+04
Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy
-2.09459e+05 -5.86065e+04 -2.14796e+05 5.09371e+04 -1.63859e+05
Conserved En. Temperature Pressure (bar) Cons. rmsd ()
-1.66948e+05 3.47266e+02 -2.03134e+02 2.74833e-05
DD step 20559999 vol min/aver 0.846 load imb.: force 0.4%
Step Time Lambda
20560000 41120.00000 0.00000
Energies (kJ/mol)
Angle Proper Dih. LJ-14 Coulomb-14 LJ (SR)
3.36185e+03 2.48355e+03 1.45350e+03 1.94714e+04 2.67211e+04
Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy
-2.09297e+05 -5.86137e+04 -2.14420e+05 5.18801e+04 -1.62540e+05
Conserved En. Temperature Pressure (bar) Cons. rmsd ()
-1.67082e+05 3.53695e+02 7.73024e+01 2.66928e-05
DD step 20562499 vol min/aver 0.825 load imb.: force 0.6%
Step Time Lambda
20562500 41125.00391 0.00000
Energies (kJ/mol)
Angle Proper Dih. LJ-14 Coulomb-14 LJ (SR)
3.55493e+03 2.49077e+03 1.45219e+03 1.93942e+04 2.60391e+04
Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy
-2.08596e+05 -5.86454e+04 -2.14310e+05 5.14416e+04 -1.62868e+05
Conserved En. Temperature Pressure (bar) Cons. rmsd ()
-1.67250e+05 3.50706e+02 -3.50552e+02 2.93757e-05
as you can see the time jumped from 41120.00000 to 41125.00391 ,
while it has to be 41125.00000 and then it continue the rest of
simulation like this,
Do you what is the problem ?!!
Fahimeh
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