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lxy521cc

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注册: 2016-06-14
性别: MM
专业: 理论和计算化学

[求助] CHARMM跑动力学时出错

CHARMM跑动力学时总是出现错误ENERGY CHANGE TOLERANCE EXCEEDED，log文件最后是
  ***** LEVEL -2 WARNING FROM <DYNAMC> *****
   ***** ENERGY CHANGE TOLERANCE EXCEEDED
   ******************************************
   BOMLEV ( -1) IS REACHED - TERMINATING. WRNLEV IS -5

                  ABNORMAL TERMINATION
                  MAXIMUM STACK SPACE USED IS  254494
                  STACK CURRENTLY IN USE IS    28144
                  MOST SEVERE WARNING WAS AT LEVEL -2

                  $$$$$ JOB ACCOUNTING INFORMATION $$$$$
                  ELAPSED TIME:    2.34  SECONDS
                     CPU TIME:    2.33  SECONDS
                     CPU TIME:    2.34  SECONDS
application called MPI_Abort(MPI_COMM_WORLD, 12) - process 1
application called MPI_Abort(MPI_COMM_WORLD, 12) - process 5
application called MPI_Abort(MPI_COMM_WORLD, 12) - process 6
application called MPI_Abort(MPI_COMM_WORLD, 12) - process 7
application called MPI_Abort(MPI_COMM_WORLD, 12) - process 10
application called MPI_Abort(MPI_COMM_WORLD, 12) - process 13
application called MPI_Abort(MPI_COMM_WORLD, 12) - process 2
application called MPI_Abort(MPI_COMM_WORLD, 12) - process 3
application called MPI_Abort(MPI_COMM_WORLD, 12) - process 4
application called MPI_Abort(MPI_COMM_WORLD, 12) - process 8
application called MPI_Abort(MPI_COMM_WORLD, 12) - process 11
application called MPI_Abort(MPI_COMM_WORLD, 12) - process 14
application called MPI_Abort(MPI_COMM_WORLD, 12) - process 15

请问哪位大神可以帮我解决一下，万分感谢！！！

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