subject:"\[gmx\-users\] problem while running production md"

Re: [gmx-users] problem while running production md

2011-11-07 Thread Justin A. Lemkul

ansu...@physics.iisc.ernet.in wrote: dear gmx-users, i am getting the following error message while running production md (mpirun).. Step 102, time 0.204 (ps) LINCS WARNING relative constraint deviation after LINCS: rms 122.760095, max 2890.435059 (between atoms 5092 and 5090) bonds tha

[gmx-users] problem while running production md

2011-11-07 Thread ansuman

dear gmx-users, i am getting the following error message while running production md (mpirun).. Step 102, time 0.204 (ps) LINCS WARNING relative constraint deviation after LINCS: rms 122.760095, max 2890.435059 (between atoms 5092 and 5090) bonds that rotated more than 30 degrees: atom 1 a