--- Tinker-HP : detected abnormal fluctuation on energy #24
Description
When I run NPT ensemble in tinker-hp, it reported this error:
54420 -227953.3527 -336988.1341 109034.7814 300.16
54430 -228057.0155 -336766.7087 108709.6931 299.26
54440 -228061.4643 -336653.3258 108591.8615 298.94
54450 -227890.9089 -337053.8231 109162.9142 300.51
54460 -227917.9314 -336851.2429 108933.3115 299.88
54470 -227728.4285 -336728.5535 109000.1250 300.06
--- Tinker-HP : detected abnormal fluctuation on energy
epot/ average/ 10*std -298019.8815204528 -336551.3226793714
2569.754883292985
ealt = 96455.54382721892
ev/ec = 162718.2200822882 0.000000000000000
em+ep = -557193.6454299600
This is my input file:
parameters amoebabio18_add.prm
integrator respa
neighbor-list
verbose
x-axis 117
y-axis 115
z-axis 107
polar-eps 0.00001
vdw-cutoff 12.0
vdw-correction
ewald
ewald-cutoff 7.0
pme-grid 118 116 108 #slightly bigger than box size,must be even with factors of only 2,3 and 5
#restrain-position -1 11984 25 0
randomseed 12345
thermostat bussi
barostat montecarlo
tau-pressure 1.0
printout 1000
dcdio
the command:
mpirun -np 1 dynamic.mixed m1_npt.xyz -k npt.key 1000000 2.0 10.0 4 300.0 1.0> npt.log
Because my system includes two organic molecules, I add some new parameters generated by poltype2. Maybe error parameters?