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

[gupta.rakesh082]

EM RUNSteepest Descents converged to machine precision in 2820 steps,but did
not reach the requested Fmax < 10.Potential Energy  = -2.9268122e+05Maximum
force     =  1.9479546e+02 on atom 123Norm of force     = 
6.3931437e+00grompp -f em.mdp -c cerblayer.gro -p cer.itp -o min.tprmdrun -c
-v -deffnm min g_energy -f min.edr -o npt_potenital.xvg10 0Statistics over
2818 steps [ 0.0000 through 2817.0000 ps ], 1 data setsAll statistics are
over 2225 points (frames)Energy                      Average   Err.Est.      
RMSD 
Tot-Drift-------------------------------------------------------------------------------Potential                  
-287434       2800    6986.15   -18110.5  (kJ/mol)NPT RUNgrompp -f NPT.mdp
-c min.gro -p cer.itp -o NPT.tprmdrun -nt 8 -c -v -deffnm NPT g_energy -f
NPT.edr -o npt_potenital.xvg10 0Statistics over 10000001 steps [ 0.0000
through 20000.0000 ps ], 1 data setsAll statistics are over 100001
pointsEnergy                      Average   Err.Est.       RMSD 
Tot-Drift-------------------------------------------------------------------------------Potential                   
168770       1300    31030.1   -6644.57  (kJ/mol)I am surprised to see that
at such huge potential energy my simulation box is still stable. Desktop
RunI took generated NPT.gro file in previous run and performed a small 200
ps npt simulation on my desktop machine using following commmand.grompp -f
NPT.mdp -c NPT.gro -p cer.itp -o NPTdesktop.tprmdrun --c -v -deffnm
NPTdesktopg_energy -f NPTdesktop.edr -o NPTdesktop_potential.xvgStatistics
over 100001 steps [ 0.0000 through 200.0000 ps ], 1 data setsAll statistics
are over 1001 pointsEnergy                      Average   Err.Est.      
RMSD 
Tot-Drift-------------------------------------------------------------------------------Potential                  
-234831         47    582.555    117.566  (kJ/mol)This time potential energy
became negative after few ps and converse to value around order of ~ -2x
10^5.   

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