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zuozhijun5134至尊木虫 (文坛精英)
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[交流]
【求助】discover提示错误是什么原因？
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错误结果如下： Error: Dynamics: Energy difference between successive steps in dynamics is greater than the user defined variable DEVIATION, 5000.000 invoked from within "dynamics \ time = 10000.00 \ timestep = 1.00 \ initial_temperature = 1173.00 \ ensemble = NPT \ temperature_control_method = ander ..." Total time used by DISCOVER: 0.63 secs Completion date: Thu Apr 24 15:04:56 2008 Exiting Discover: An ERROR has occurred! 另一个计算错误的提示结果如下 Error: Energy expression: syntax error in expression "(2.0 * 3.14159) / -1.#IND" Error: Dynamics: Integrator in dynamics failed while executing "expr (2.0 * $pi) / $vol" invoked from within "set energyFactor [expr (2.0 * $pi) / $vol]..." (procedure "fullTailCorrection" line 15) invoked from within "fullTailCorrection 9.50 0" invoked from within "dynamics \ time = 10000.00 \ timestep = 1.00 \ initial_temperature = 1173.00 \ ensemble = NPT \ temperature_control_method = ander ..." Total time used by DISCOVER: 0.83 secs Completion date: Thu Apr 24 15:05:26 2008 Exiting Discover: An ERROR has occurred! [ Last edited by freshgirl on 2009-6-21 at 21:00 ] |
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