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 Thanks Urszula ----------------------------------------- Ta wiadomość została wysłana z serwera Uniwersytetu Gdańskiego http://www.ug.edu.pl/ -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
