[gmx-users] difference in potenital energy on desktop and server run

gupta.rakesh082 gupta.rakesh082 at gmail.com
Wed Feb 26 06:51:46 CET 2014

Dear allI performed MD simulation of lipid bilayer on my desktop it is giving
correct results and negative potential energy (~ -10^5) but when I ran the
same simulation on a server using multi thread (-nt 8), It is giving
positive potential energy (~ 10^5). Initially I thought it might be problem
with mpi to check this I ran simulation on cluster with single thread but
still potential energy is positive.Any help would be appreciated 

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