Hi All
I am simulating charmm36 popc membrane with ions and got this error (NPT
with position restraints) before this I did minimization and NVT with
posres.
I could not find "Bond length not finite" error in archive.
Step Time Lambda
0 0.00000 0.00000
Energies (kJ/mol)
Bond U-B Proper Dih. Improper Dih. LJ-14
8.18304e+03 4.74407e+04 3.42709e+04 3.20853e+02 5.14831e+03
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest.
-6.86739e+04 4.59295e+03 -2.98874e+05 -2.76148e+04 9.43012e-01
Potential Kinetic En. Total Energy Temperature Pressure (bar)
-2.95205e+05 1.01717e+05 -1.93487e+05 3.01097e+02 1.06138e+03
Constr. rmsd
3.48558e-06
DD step 9 load imb.: force 55.3%
At step 10 the performance loss due to force load imbalance is 23.9 %
NOTE: Turning on dynamic load balancing
-------------------------------------------------------
Program mdrun, VERSION 4.6.3
Source code file:
/sbcb/packages/src/gromacs/gromacs-4.6.3/src/mdlib/clincs.c, line: 1404
Fatal error:
Bond length not finite.
For more information and tips for troubleshooting, please check the GROMACS
website at http://www.gromacs.org/Documentation/Errors
-------------------------------------------------------
thanks
Jiom
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