Hi All,
When I use barostat=2 (MC barostat) I get this information at the end of output file.
------------------------------------------------------------------------------
| MC Barostat: 20000 volume changes attempted.
| MC Barostat: 11124 changes successful ( 55.62%)
------------------------------------------------------------------------------
What to infer from this information? Is this something critical we should monitor at the end of each run?
Thanks
Debarati
INPUT FILE is for Equilibration NPT condition
&cntrl
imin = 0, nstlim = 2000000, dt = 0.001,
irest = 1, ntx = 5, ig = -1,
tempi = 300.0, temp0 = 300.0,
ntc = 1, ntf = 1, tol = 0.00001,
taup = 1, barostat =2,
ntwx = 10000, ntwe = 1000, ntwr = 1000, ntpr = 1000, ioutfm =1,
cut = 11.0, iwrap = 1, ntwv =-1, ntave =100,
ntr=1, restraintmask=":1P3", restraint_wt=5.0,
ntt =3, ntb = 2, ntp = 1, gamma_ln=3.0, pres0 = 1,
nscm = 1000,
icfe = 1, clambda=0.20634, ifsc=1,
timask1=':1P3',timask2='',
scmask1 = ':1P3', scmask2 = ''
&end
&ewald
skinnb=1, nfft1=96, nfft2=96, nfft3=96,
/
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Received on Thu Jun 04 2020 - 07:30:02 PDT
