ORCA求助：进行激发态优化时出现报错 - 计算化学公社

RI-FORMATION OF (ij|ab)
-----------------------

Max core memory to be used          ... 30000 MB
Memory needed per MO pair          ...  10.1 MB
Internal MOs                         ... 54.. 183
External MOs                         ...  184..1805
# of MO pairs included in trafo    ... 8515
# of MO pairs treated in a batch    ... 2977
# of batches needed                ... 2
Data format used                   ... DOUBLE
[file orca_tools/qcmat1.cpp, line 786, Process 1]: Negative number of cols/rows in NewMatrix!

[file orca_tools/qcmat1.cpp, line 786, Process 0]: Negative number of cols/rows in NewMatrix!

job aborted:
[ranks] message

[0-1] process exited without calling finalize

---- error analysis -----

[0-1] on DESKTOP-ES8HRS8
D:\ORCA\orca_mp2_mpi.exe ended prematurely and may have crashed. exit code 62

---- error analysis -----

ORCA finished by error termination in MP2
Calling Command: mpiexec -np 2  D:\ORCA\orca_mp2_mpi.exe 01.mp2inp.tmp 01
[file orca_tools/qcmsg.cpp, line 465]:
  .... aborting the run