双杂化泛函计算出错，求解

shalene · 发表于 Post on 2019-8-17 08:47:08

好像看着一切正常，然后就error了

First Phase: integral generation and transformation of AUX index
  Angular momenta (0,0)
  Angular momenta (0,1)
  Angular momenta (0,2)
  Angular momenta (0,3)
  Angular momenta (1,1)
  Angular momenta (1,2)
  Angular momenta (1,3)
  Angular momenta (2,2)
  Angular momenta (2,3)
  Angular momenta (3,3)
Closing buffer MNV (24.01 GB; CompressionRatio= 1.00)
Collecting buffer MNV
Finished transformation of the aux-index in 1768.149 sec
Mapping the MO pairs                         ... done
Getting memory                               ... done
Second Phase: sorting and transformation of MO indices
Memory available                      ... 3627 MB
Max. # Aux fcns treated in a batch    ... 311*8
Initializing the MO transformation process    ... done
Process 3: Batch 0: Q=1599 ... 1909
Process 1: Batch 0: Q= 533 ...  843
Process 2: Batch 0: Q=1066 ... 1376
Process 0: Batch 0: Q= 0 ...  310
Process 4: Batch 0: Q=2132 ... 2442
Process 5: Batch 0: Q=2665 ... 2975
Process 6: Batch 0: Q=3198 ... 3508
Process 7: Batch 0: Q=3731 ... 4041
Reading    ... done
Transforming ... Process 6: Batch 1: Q=3509 ... 3730
Process 2: Batch 1: Q=1377 ... 1598
Process 4: Batch 1: Q=2443 ... 2664
Process 5: Batch 1: Q=2976 ... 3197
Process 1: Batch 1: Q= 844 ... 1065
done
Process 0: Batch 1: Q= 311 ...  532
Reading    ... Process 3: Batch 1: Q=1910 ... 2131
Process 7: Batch 1: Q=4042 ... 4262
done
Transforming ... done
Closing buffer VIJ ( 0.22 GB; CompressionRatio= 1.00)
Closing buffer VAI ( 5.78 GB; CompressionRatio= 1.00)
Closing buffer VAB (39.17 GB; CompressionRatio= 1.00)
Finished transformation of the MO indices in 342.761 sec
Initializing the sorting process             ... done

IJ-Resorting
# of internal pairs                   ... 6786
# batches for internal pairs          ... 1
Reading    ... done
Writing    ... done

ORCA finished by error termination in MP2
Calling Command: mpirun -np 8  /ab-initio/orca/orca_mp2_mpi b3-dsd.mp2inp.tmp b3-dsd
[file orca_tools/qcmsg.cpp, line 458]:
  .... aborting the run

sobereva · 发表于 Post on 2019-8-17 15:02:45

标题应当充分体现帖子内容，我已将你的标题“双杂出错，求解”改了

尝试加大maxcore，并且确保内存分配总量不超过实际物理内存空余量。问此类问题时应尽量把输入文件内容体现出来

shalene · 发表于 Post on 2019-8-17 20:43:50

谢谢。确实内存不够

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[ORCA] 双杂化泛函计算出错，求解

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