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momentu335

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注册: 2019-03-19
专业: 环境化工

[求助] MD分子动力学NVT计算任务老是失败,求助大神帮帮忙

在做了10000ps的几何优化后，模拟NVT，总是出现这个错误，求大神帮帮忙，谢谢啦！

Forcite
-------
Task          : Dynamics
Version       : 8.0
Build date    : Dec  5 2014
Host          : localhost.localdomain
Threads       : Parallel 39
Operating system : linux
Task started    : Wed Apr 10 11:23:16 2019

---- Dynamics parameters ----

Ensemble                      : NVT
Temperature                   : 343.00 K
  Control method             : Nose
  Q ratio                      : 0.0100000
Timestep                      : 1.00 fs
Number of steps                : 1200000
Duration                      : 1200 ps
Initial velocities             : Random
Random number seed             : 1554866597

---- Energy parameters ----

Forcefield                   : COMPASSII (Version 1.2)
Charges                      : Forcefield assigned
Electrostatic terms:
  Summation method             : Ewald
  Accuracy                   : 0.001 kcal/mol
  Buffer width                : 0.5 A

van der Waals terms:
  Summation method             : Atom based
  Truncation method          : Cubic spline
  Cutoff distance             : 12.5 A
  Spline width                : 1 A
  Buffer width                : 0.5 A

---- Thermostat ----

Nose mass parameter, Q mass: 121.974 kcal/mol*ps^2

---- Constraints ----

Position constraints          : 5855

Dynamics calculation - Deviation in total energy (265293 kcal/mol) between successive
steps was greater than the specified maximum (50000 kcal/mol).
Try relaxing the structure with geometry optimization, reducing the time step,
reducing the temperature or a combination of these.

Task terminated             : Wed Apr 10 11:24:03 2019
Total CPU time used by Forcite: 20 seconds (20.23s)

Termination status : Error

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