[gmx-users] Pressure scaling more than 1% please help new user

Urszula Uciechowska urszula.uciechowska at biotech.ug.edu.pl
Mon Jun 23 12:54:47 CEST 2014

Dear GROMACS users,

I am working with gromacs and i have got a warning as
shown below.Can you please suggest me what to do, to run my file
completely.Please reply as soon as possible.Awaiting your suggestions.
Step 8399 Warning: Pressure scaling more than 1%.
DD step 8399 vol min/aver 0.653 load imb.: force 1.2% pme mesh/force 0.756

Step Time Lambda
8400 16.80000 0.00000

Step 8400 Warning: Pressure scaling more than 1%.
Energies (kJ/mol)
Angle Proper Dih. Ryckaert-Bell. LJ-14 Coulomb-14
2.54157e+05 1.41582e+04 1.06152e+05 1.08902e+05 4.41780e+05
LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Position Rest.
4.77747e+05 -2.47518e+05 -2.41742e+07 -6.58090e+06 8.86258e+06
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-2.07371e+07 9.08915e+05 -1.98282e+07 5.84109e+01 -4.79084e+02
Pressure (bar) Constr. rmsd
1.68607e+05 2.47297e-04

Does this mean that I did not run the energy minimization long enough and
there are some high forces? Is there something else that I am doing wrong?

In my mdp file, the pressure coupling looks like:
; 7.3.15 Pressure Coupling
pcoupl = parrinello-rahman ; pressure coupling where box vectors are variable
pcoupltype = isotropic ; pressure coupling in x-y-z directions
tau_p = 2.0 ; [ps] time constant for coupling
compressibility = 4.5e-5 ; [bar^-1] compressibility
ref_p = 1.0 ; [bar] reference pressure for coupling


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