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Fatal error in cis(SCS-CC2 calculation)

5 months 1 day ago #1250 by ab_new
Hello,I want to do a SCS-CC2 calculation with def2-TZVP basis for a molecule of 148 atoms.I allocated 16 cores and 350GB of memory for this computing task and my input&output file are as follows:
###input file###

###output file ###
 ************************ 2022-06-25 16:17:30 *************************
 Executing drpa...

 Three-index integral transformation
 Allocation of 350.0 Gbytes of memory...
 Minimal memory requirement for (ai|P) and (ij|P) integrals:      816.4 MB

 Calculating (ai|P) and (ij|P) integrals...
 Number of integral batches:    1
 Occupied indices per batch:  224
 Transforming integrals of batch 1...
 CPU time [min]:   210.913                   Wall time [min]:    85.746

 ************************ 2022-06-25 17:43:22 *************************
 Executing cis...

 Allocation of 350.0 Gbytes of memory...
 Read MO coeff. matrix and orbital energies...
 Calculating (ab|P) integrals...
 Fatal error in exec cis.
 Program will stop.
 ************************ 2022-06-26 09:01:37 *************************
                   Error at the termination of mrcc.

May I ask what is the reason for this error? What should I do to solve this problem, thanks.

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5 months 5 hours ago #1251 by mesterdavid
Dear user,

presumably, this will be a memory issue during the (ab|P) integral transformation.
For such extended systems, the integral direct algorithm is recommended. This avoids the (ab|P) integral transformation and the demanding I/O operations. For this purpose, please, set the cialg=direct keyword in the MINP file.

Second, it should not affect the problem, but it is advantageous to keep the MINP file in the most straightforward format. Accordingly, the dft, dhexc, localcc, lcorthr, and redcost_exc keywords are unnecessary in this case.

Finally, more information is required to reproduce the problem, such as the geometry and program version (date of the release, binary or compiled version, compiler, etc).

Best regards,

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