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interfacing MRCC with DIRAC

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5 years 1 month ago - 5 years 1 month ago #622 by miro_ilias
interfacing MRCC with DIRAC was created by miro_ilias
Hello,

with the fresh mrcc code and the DIRAC code I am trying to make it running, based on www.mrcc.hu/MRCC/manual/html/single/manual_sp.xhtml#S4 .

After DIRAC which produces MDCINT and MRCONEE I run the interface program "dirac_mointegral_export.x", which creates formatted files FCIDUMP and FCITABLE.

According to DIRAC kallay_mrcc_interface test I am supposed to run 'goldstone' and after that the 'mrcc' programs. But goldstone program crashes due to missing KEYWD file and mrcc complains of missing MINP file...

Any help, please ?
OK, I had to recompile dirac_mointegral_export.F90 with mrcc as chosen software.

But got problem here with mrcc reading MDCINT....maybe this is due to different integer handling in DIRAC (integer*8)....
milias@lxir127.gsi.de:/tmp/milias-dirac-software/devel_trunk/test/kallay_mrcc_interface/.mrcc > mrcc.log
forrtl: severe (24): end-of-file during read, unit 59, file /tmp/milias-dirac-software/devel_trunk/test/kallay_mrcc_interface/mrccdir.0/MDCINT
Image              PC                Routine            Line        Source             
mrcc               0000000000524B53  for__io_return        Unknown  Unknown
mrcc               00000000005501BC  for_read_seq          Unknown  Unknown
mrcc               000000000042F243  Unknown               Unknown  Unknown
mrcc               000000000040F8CB  Unknown               Unknown  Unknown
mrcc               000000000040A0AE  Unknown               Unknown  Unknown
libc-2.19.so       00002B4E1A4C6B45  __libc_start_main     Unknown  Unknown
mrcc               0000000000409FA9  Unknown               Unknown  Unknown
Last edit: 5 years 1 month ago by miro_ilias. Reason: progress with DIRAC

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5 years 1 month ago #623 by miro_ilias
Replied by miro_ilias on topic interfacing MRCC with DIRAC
Well,

mrcc has indeed problem with reading MDCINT .... Hmmm...what could be wrong from the DIRAC size ?
milias@lxir127.gsi.de:/tmp/milias-dirac-software/devel_trunk/test/kallay_mrcc_interface/.mrcc < MINP 
 MPI parallel version is running.
 Number of CPUs:   1
 **********************************************************************
 CCSD calculation                                                       
 
 
 Allocation of  100.0 Mbytes of memory...
 Number of spinors:  28
 Number of electrons:  4
 Spin multiplicity: 2
 z-component of spin:  2.0
 Spatial symmetry: 1
 Convergence criterion:  1.0E-12
 Construction of occupation graphs...
 Number of 0-fold excitations: 1
 Number of 1-fold excitations: 24
 Number of 2-fold excitations: 408
 Total number of determinants: 433
 Calculation of coupling coefficients...
 Initial cluster amplitudes are generated.
 Length of intermediate file (Mbytes):       0.3
 Reading integral list from files MRCONEE and MDCINT...
forrtl: severe (24): end-of-file during read, unit 59, file /tmp/milias-dirac-software/devel_trunk/test/kallay_mrcc_interface/mrccdir.0/MDCINT
Image              PC                Routine            Line        Source             
mrcc               0000000000524B53  for__io_return        Unknown  Unknown
mrcc               00000000005501BC  for_read_seq          Unknown  Unknown
mrcc               000000000042F243  Unknown               Unknown  Unknown
mrcc               000000000040F8CB  Unknown               Unknown  Unknown
mrcc               000000000040A0AE  Unknown               Unknown  Unknown
libc-2.19.so       00002B212893EB45  __libc_start_main     Unknown  Unknown
mrcc               0000000000409FA9  Unknown               Unknown  Unknown
milias@lxir127.gsi.de:/tmp/milias-dirac-software/devel_trunk/test/kallay_mrcc_interface/.

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5 years 1 month ago #624 by miro_ilias
Replied by miro_ilias on topic interfacing MRCC with DIRAC
Well, the question is - where is the possible error ? At the DIRAC side or at the MRCC side ?
milias@lxir127.gsi.de:/tmp/milias-dirac-software/devel_trunk/test/kallay_mrcc_interface/.mrcc 
 MPI parallel version is running.
 Number of CPUs:   1
 **********************************************************************
 CCSD calculation                                                       
 
 
 Allocation of  100.0 Mbytes of memory...
 Number of spinors:  28
 Number of electrons:  4
 Spin multiplicity: 2
 z-component of spin:  2.0
 Spatial symmetry: 1
 Convergence criterion:  1.0E-12
 Construction of occupation graphs...
 Number of 0-fold excitations: 1
 Number of 1-fold excitations: 24
 Number of 2-fold excitations: 408
 Total number of determinants: 433
 Calculation of coupling coefficients...
 Initial cluster amplitudes are generated.
 Length of intermediate file (Mbytes):       0.3
 Reading integral list from files MRCONEE and MDCINT...
forrtl: severe (67): input statement requires too much data, unit 59, file /tmp/milias-dirac-software/devel_trunk/test/kallay_mrcc_interface/mrccdir.0/MDCINT
Image              PC                Routine            Line        Source             
mrcc               0000000000524B53  for__io_return        Unknown  Unknown
mrcc               000000000055248E  for_read_seq_xmit     Unknown  Unknown
mrcc               000000000042F357  Unknown               Unknown  Unknown
mrcc               000000000040F8CB  Unknown               Unknown  Unknown
mrcc               000000000040A0AE  Unknown               Unknown  Unknown
libc-2.19.so       00002AC6F475FB45  __libc_start_main     Unknown  Unknown
mrcc               0000000000409FA9  Unknown               Unknown  Unknown
milias@lxir127.gsi.de:/tmp/milias-dirac-software/devel_trunk/test/kallay_mrcc_interface/.

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5 years 1 month ago #625 by kallay
Replied by kallay on topic interfacing MRCC with DIRAC
Which Dirac version are you using?
Best regards,
Mihaly Kallay

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5 years 1 month ago #626 by miro_ilias
Replied by miro_ilias on topic interfacing MRCC with DIRAC
Hi,

this is the development version, which is close to DIRAC17.

Please what was the last DIRAC version mrcc was tested against ? I would be glad to refresh the kallay_mrcc interfacce in the DIRAC devel. version...

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5 years 1 month ago #627 by kallay
Replied by kallay on topic interfacing MRCC with DIRAC
Last time it was tested with Dirac 12. Maybe the format of the MDCINT and MRCONEE files has been changed in the meanwhile.
Best regards,
Mihaly Kallay

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