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[求助]
Dmol3 几何优化时出现以下错误，请问一下这个错误怎么解决？
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Cycle Total Energy Energy change Max Gradient Max Displacement opt== 47 -10944.9483322 -0.5764667 0.128218 0.240227 Step 47 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.576467E+00 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.128218E+00 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.240227E+00 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC cubic simple grid used for COSMO Message: DMol3 job failed Error: DMol3 exiting Message: License checkin of MS_dmol successful Error: maxnps csasg 11728 0 0 11727 ... Calling mpi_abort ... Errors from parallel task 2: Error: maxnps csasg 11728 0 0 11727 ... Calling mpi_abort ... Errors from parallel task 3: Error: maxnps csasg 11728 0 0 11727 ... Calling mpi_abort ... Errors from parallel task 4: Error: maxnps csasg 11728 0 0 11727 ... Calling mpi_abort ... Errors from parallel task 5: Error: maxnps csasg 11728 0 0 11727 ... Calling mpi_abort ... Errors from parallel task 6: Error: maxnps csasg 11728 0 0 11727 ... Calling mpi_abort ... Errors from parallel task 7: Error: maxnps csasg 11728 0 0 11727 ... Calling mpi_abort ... Errors from parallel task 8: Error: maxnps csasg 11728 0 0 11727 ... Calling mpi_abort ... |
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