× If you have problems during the execution of MRCC, please attach the output with an adequate description of your case as well as the followings:
  • the way mrcc was invoked
  • the way build.mrcc was invoked
  • the output of build.mrcc
  • compiler version (for example: ifort -V, gfortran -v)
  • blas/lapack versions
  • as well as gcc and glibc versions

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interfacing with cfour for dynamic polarizability

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2 years 6 months ago - 2 years 6 months ago #947 by ankit7540
Hello all,(I am very new to mrcc and using it for the first time!)For understanding to use mrcc with cfour, I start with simple system of H2. The following is the input file for cfour.
hydrogen_molecule
H
H 1 R

R=1.41

*ACES2(CALC=CCSD,BASIS=AUG-PVQZ,CHARGE=0,PROP=DYNAMICAL
SCF_CONV=10
CC_PROGRAM=MRCC
INPUT_MRCC=OFF
CC_CONV=10
LINEQ_CONV=10
DIFFTYPE=UNRELAXED
MEMORY=14
MEM_UNIT=GB)

%frequency
1
0.0856

I supply the MINP file with it, which is shown below.
# TITLE
basis=aug-cc-pCVDZ
calc=CCSD
mem=22GB
iface=cfour
core=corr
cctol=9
ccmaxit=999
dens=3
scfmaxit=9999
scfiguess=ao
scftype=ROHF
rest=2
mult=1
geom
H
H 1 R

R=1.4100

unit=angstroms




Output ends with the following output from mrcc part of the calculation.
Total energy from RDM [au]:          -1.080378012652

 ************************ 2020-07-04 22:23:58 *************************
                      Normal termination of mrcc.
 **********************************************************************
 --executable dmrcc finished with status            0
 --invoking executable xdens
  CCSD density and intermediates are calculated.
  Unrelaxed density is calculated
  enter routine DINTERF to read densities generated from external sources
  two-particle density matrices
 G(Ij,Kl)
                     0                     1                     1
                     1                     1                     1
                     1                     1                     0
                     1                     1                     1
                     1                     1                     1
                     1                     1                    19
                    30                    41                    46
                    65                    76                    87
                     1                    19                    30
                    41                    46                    65
                    76                    87                     0
                     0                     0                     0
                     0                     0                     0
                     0                     1                     1
  G(Ij,Kl) i,j,k,l
  @PUTLST-F, Error reading list [ 1,113]
             Distribution         1 requested, but only         0 are available.
  @CHECKOUT-I, Total execution time :       0.0000 seconds.
 --executable xdens finished with status




My question : In my understanding the execution goes from cfour to mrcc for the CC part. I expected it to go back to cfour for response calculation for property which is requested. Maybe I am missing somethinf trivial in this input.

(Alternatively, when I tried INPUT_MRCC=ON in cfour input to generate MINP file, the program ends in the cfour part and gives following message in the last lines.)
[   1]   -0.9440567
  escf- ...  0.375302907801617
  escf- ...  -1.88811334095569       0.491038018521418
  itot is                      0
 using old mrcc fort.57
 fort.56
     2     1     0     0     1     3     0     1     0     1     1     1     0     0     0    11     0     0           0.08560     0 13351
ex.lev,nsing,ntrip, rest,CC/CI, dens,conver, symm, diag,  CS ,spatial,  HF ,ndoub,nacto,nactv, tol ,maxex, sacc, freq, dboc, mem
  @CHECKOUT-I, Total execution time :       5.8500 seconds.
                9.38 seconds walltime passed
 --executable xint finished with status            0
 --invoking executable dmrcc
 --executable dmrcc finished with status          127




Build and execution details :
compiler : intel 2019, with MKL
OPENMP for parallelization.
./build.mrcc Intel -i64  -pOMP -f/home/<path to folder>/mrcc
for building)
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Last edit: 2 years 6 months ago by ankit7540.

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2 years 6 months ago #948 by kallay
Please delete the MINP file, you do not need it, and set INPUT_MRCC=ON .

Best regards,
Mihaly Kallay

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2 years 6 months ago #949 by ankit7540
Thank you for the reply. I tried the suggested input which is shown below.
hydrogen_molecule
H
H 1 R

R=1.41

*ACES2(CALC=CCSD,BASIS=AUG-PVQZ,CHARGE=0,PROP=DYNAMICAL
SCF_CONV=10
CC_PROGRAM=MRCC
INPUT_MRCC=ON
CC_CONV=10
LINEQ_CONV=10
DIFFTYPE=UNRELAXED
MEMORY=14
MEM_UNIT=GB)

%frequency
1
0.0856


Full output is attached below. A part of the output is shown below which shows exit status 127 for dmrcc. I have applied patches (such as minp.f, mrcc.f, integ.f and dmrcc.f files) and redone the build before this execution.

.
.
.
  list                   233               1069156                  1034
                  1034
  list                   233                729316                   854
                   854
  list                   233               1483524                  1218
                  1218
  list                   233               1069156                  1034
                  1034
  list                   233               1069156                  1034
                  1034
  list                   233                729316                   854
                   854
         2874203179375         2874203179376         2874203180595
         2874203180613         2874203180614         2874203180706
         2874203180798
         2874203179375
 [   1]   -0.9440567
         2874203179375                     0                     0
 [   1]   -0.9440567
  scf energy  -1.02177241463266       0.375302907801333
         2874203179375         2874203179375         2874203179375
 [   1]   -0.9440567
  escf- ...  0.375302907801617
  escf- ...  -1.88811334095569       0.491038018521418
  itot is                      0
 using old mrcc fort.57
 fort.56
     2     1     0     0     1     3     0     1     0     1     1     1     0     0     0    11     0     0           0.08560     0 13351
ex.lev,nsing,ntrip, rest,CC/CI, dens,conver, symm, diag,  CS ,spatial,  HF ,ndoub,nacto,nactv, tol ,maxex, sacc, freq, dboc, mem
  @CHECKOUT-I, Total execution time :       5.9000 seconds.
                9.25 seconds walltime passed
 --executable xint finished with status            0
 --invoking executable dmrcc
 --executable dmrcc finished with status          127

Thank you.
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