Page 327 Section 17.6.8 says it’s a good practice to do “NVT equilibration followed by NPT”…” Please note: in general you will need to equilibrate the temperature to something like the final temperature using constant volume (ntp=0) before switching on constant pressure simulations to adjust the system to the correct density”
In my equilibration input files for my TI project, I have not followed this, is this possibly the reason why my system experiences high forces and GPU cannot handle the equilibration steps:
My input files for equilibration step (sample file for clambda=0.00)
equilA.in
&cntrl
imin = 0, nstlim = 1000000, dt = 0.001,
irest = 1, ntx = 5, ig = -1,
tempi = 300.0, temp0 = 300.0,
ntc = 2, ntf = 1, tol = 0.00001,
taup = 2,
ntwx = 10000, ntwe = 0, ntwr = 1000, ntpr = 1000,
cut = 10.0, iwrap = 1,
ntt =3, ntb = 2, ntp = 1, gamma_ln=5.0,
nscm = 0,
ntr=1, restraintmask=':287', restraint_wt=100,
icfe = 1, clambda = 0.00, ifsc=1,
timask1=':C3N',timask2='',
scmask1=':C3N', scmask2=''
/
equilB.in
&cntrl
imin = 0, nstlim = 5000000, dt = 0.001,
irest = 1, ntx = 5, ig = -1,
tempi = 300.0, temp0 = 300.0,
ntc = 2, ntf = 1, tol = 0.00001,
taup = 2,
ntwx = 1000, ntwe = 0, ntwr = 1000, ntpr = 1000,
cut = 10.0, iwrap = 1,
ntt =3, ntb = 2, ntp = 1, gamma_ln=5.0,
nscm = 0,
ntr=1, restraintmask=':287', restraint_wt=50,
icfe = 1, clambda = 0.00, ifsc=1,
timask1=':C3N',timask2='',
scmask1=':C3N', scmask2=''
/
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Received on Mon Dec 16 2019 - 07:00:06 PST
