Hello all!
I am trying to carry out transition path sampling followed by umbrella
sampling carried out on my system under constant pH conditions in explicit
solvent. However, while doing so, the temperature is abruptly rising to as
high as 8000 K. I am unable to understand the reason behind it. I am
pasting my TPS input and a part of the corresponding output file as follows:
*TPS.in:*
&cntrl
imin=0,
iwrap=1,
nstlim=200000,
dt=0.001,
temp0=300.0,
ntpr=500,
ntwx=500,
cut=10.0,
ntb=1,
ntp=0,
ntt=3,
gamma_ln=2.0,
icnstph=2,
solvph=5.0,
ntcnstph=500,
ntrelax=200,
saltcon=0.1,
&end
*TPS_pos.out:*
NSTEP = 12500 TIME(PS) = 12.500 TEMP(K) = 7128.23 PRESS =
0.0
Etot = 1562145.0541 EKtot = 996221.3512 EPtot =
565923.7029
BOND = 461042.3731 ANGLE = 149054.0719 DIHED =
13537.7055
1-4 NB = 36450.3976 1-4 EEL = 1882.5654 VDWAALS =
62810.6024
EELEC = -158854.0129 EHBOND = 0.0000 RESTRAINT =
0.0000
Ewald error estimate: 0.3077E-03
------------------------------------------------------------------------------
NSTEP = 13000 TIME(PS) = 13.000 TEMP(K) = 6982.39 PRESS =
0.0
Etot = 1646012.8371 EKtot = 975838.9304 EPtot =
670173.9067
BOND = 457877.4767 ANGLE = 152164.5629 DIHED =
13657.7663
1-4 NB = 135897.2419 1-4 EEL = 3062.1700 VDWAALS =
65686.2771
EELEC = -158171.5882 EHBOND = 0.0000 RESTRAINT =
0.0000
Ewald error estimate: 0.7148E-03
------------------------------------------------------------------------------
NSTEP = 13500 TIME(PS) = 13.500 TEMP(K) = 6916.09 PRESS =
0.0
Etot = 1528866.7826 EKtot = 966573.9452 EPtot =
562292.8375
BOND = 450317.1076 ANGLE = 148701.8056 DIHED =
13750.3527
1-4 NB = 38113.2479 1-4 EEL = 2952.8831 VDWAALS =
66579.0707
EELEC = -158121.6301 EHBOND = 0.0000 RESTRAINT =
0.0000
Ewald error estimate: 0.2925E-03
------------------------------------------------------------------------------
NSTEP = 14000 TIME(PS) = 14.000 TEMP(K) = 7253.14 PRESS =
0.0
Etot = 1625878.5058 EKtot = 1013678.8487 EPtot =
612199.6572
BOND = 502799.3873 ANGLE = 150843.0712 DIHED =
13984.5422
1-4 NB = 30144.8702 1-4 EEL = 2884.4517 VDWAALS =
68977.0848
EELEC = -157433.7502 EHBOND = 0.0000 RESTRAINT =
0.0000
Ewald error estimate: 0.5040E-03
------------------------------------------------------------------------------
NSTEP = 14500 TIME(PS) = 14.500 TEMP(K) = 6771.02 PRESS =
0.0
Etot = 1504379.1998 EKtot = 946299.3185 EPtot =
558079.8813
BOND = 449003.3019 ANGLE = 149925.4241 DIHED =
13758.9701
1-4 NB = 33921.6670 1-4 EEL = 3605.0275 VDWAALS =
66160.3295
EELEC = -158294.8388 EHBOND = 0.0000 RESTRAINT =
0.0000
Ewald error estimate: 0.7995E-03
------------------------------------------------------------------------------
vlimit exceeded for step 14978; vmax = 22.5046
vlimit exceeded for step 14982; vmax = 20.0489
vlimit exceeded for step 14983; vmax = 25.1951
vlimit exceeded for step 14984; vmax = 21.7514
vlimit exceeded for step 14989; vmax = 20.7790
vlimit exceeded for step 14990; vmax = 20.4740
vlimit exceeded for step 14991; vmax = 20.1243
vlimit exceeded for step 10; vmax = 25.2084
vlimit exceeded for step 11; vmax = 22.0600
NSTEP = 15000 TIME(PS) = 15.000 TEMP(K) = 7026.49 PRESS =
0.0
Etot = 2139170.6204 EKtot = 982002.8767 EPtot =
1157167.7437
BOND = 476022.4268 ANGLE = 150283.0606 DIHED =
14139.0281
1-4 NB = 22074.1524 1-4 EEL = 2666.1653 VDWAALS =
650093.5734
EELEC = -158110.6629 EHBOND = 0.0000 RESTRAINT =
0.0000
Ewald error estimate: 0.5989E-03
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Received on Thu Oct 20 2022 - 11:30:02 PDT
