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#1 2019-02-27 17:43:31

Registered: 2015-11-12
Posts: 41

Request for help

Dear All
Few problems facing with openmolcas
I used the command
>>export MOLCASmem=10240
>>export MOLCAS_NPROCS=2
but the following message is obtain for every module (SCF,GATEWAY SEWard RASSCF)



                                   only a single process is used
                       available to each process: 2.0 GB of memory, 1 thread?

2. SCF converges for smaller basis set but when I used bigger basis functions (small basis aug-cc-pvdz bigger aug-cc-pvtz)

   6  -874.291162489 -1647.256189599   550.012376323  -0.77E-01*   0.55E-01*   0.10E+00*    0.20E+01   0.31E+03   EDIIS       26.
   7  -874.309238202 -1649.927296028   552.665407038  -0.18E-01*   0.44E-01*   0.47E-01*    0.33E+00   0.31E+03   EDIIS       26.
   8  -874.313830839 -1648.831964099   551.565482472  -0.46E-02*   0.18E-01*   0.27E-01*    0.12E+00   0.31E+03   EDIIS       27.

       Fermi aufbau procedure completed!
      nOcc=   25

--- Stop Module: scf at Wed Feb 27 16:52:03 2019 /rc=-1 ---
*** files: dmds.ScfOrb dmds.scf.h5 xmldump
    saved to directory /afs/
--- Module scf spent 5 minutes 2 seconds ---

Thanks in advance for any help


#2 2019-02-27 18:42:21

From: Uppsala
Registered: 2015-11-03
Posts: 675

Re: Request for help

It's MOLCAS_MEM, not MOLCASmem. In order for MOLCAS_NPROCS to have any effect, you need to compile with MPI=ON, for which you need GlobalArrays.


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