Molcas Forum

yasuharushiraishi

Member

Registered: 2018-05-14

Posts: 6

CASPT2 calculation error

Hello,
I use latest OpenMolcas software (openmpi v.1.6.5, global array v.5.6.1, intel mkl 2017, gcc v.7.1.0 ),
and I want to do naphthalene CASPT2 calculation by using paralell computation.

I can do benezene CASPT2 paralell calculation by 15 core, but in the case of naphthalene, calculation stopped.
When I do naphthalene CASPT2 calculation by 1 core, calculation proceeded without problem.

Do you know how to solve this problem?

My Naphthalene CASPT2 calculation output file and input file is as follows.
Best regards.

-output file of naphthalene caspt2 calculation by 5 core-

()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()

                                              &CASPT2

             launched 5 MPI processes, running in PARALLEL mode (work-sharing enabled)
                       available to each process: 5.1 GB of memory, 1 thread
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()

 ###############################################################################
 ###############################################################################
 ###                                                                         ###
 ###                                                                         ###
 ###    User-modified 0-order hamiltonian!                                   ###
 ###                                                                         ###
 ###                                                                         ###
 ###############################################################################
 ###############################################################################
 Cholesky algorithm in CASPT2 =    1


++    Wave function specifications:
      -----------------------------

      Number of closed shell electrons          38
      Number of electrons in active shells      10
      Max number of holes in RAS1 space          0
      Max number of electrons in RAS3 space      0
      Number of inactive orbitals               19
      Number of active orbitals                 10
      Number of secondary orbitals             141
      Spin quantum number                      0.0
      State symmetry                             1
      Number of CSFs                          4936
      Number of root(s) available                1
      Root passed to geometry opt.               1
      A file JOBMIX will be created.
      This is a CASSCF or RASSCF reference function
--

++    Orbital specifications:
      -----------------------

      Symmetry species                           1   2   3   4   5   6   7   8
                                                ag b2g b1g b3g  au b2u b1u b3u
      Frozen orbitals                            3   0   0   2   0   3   2   0
      Inactive orbitals                          6   0   0   4   0   4   5   0
      Active orbitals                            0   2   3   0   2   0   0   3
      Secondary orbitals                        26   9  10  25   9  28  24  10
      Deleted orbitals                           0   0   0   0   0   0   0   0
      Number of basis functions                 35  11  13  31  11  35  31  13
--

      Type of Fock operator: STANDARD
      Type of 0-order Hamiltonian: STANDARD WITH CUSTOM IPEA
        "IP-EA" denominator shift =      0.00
      The input orbitals and the CI vector will be transformed.

--------------------------------------------------------------------------------
 Estimated memory requirements:
  POLY3 :                  1092320
  RHS:                      363618
  SIGMA :                   383878
  PRPCTL:                        0
 Available workspace:    575931078

++ CASPT2 computation    1

********************************************************************************
 Multi-State initialization phase begins for group   1
--------------------------------------------------------------------------------
********************************************************************************
 Compute H0 matrices for state    1
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
 H0 matrices have been computed.

********************************************************************************
  CASPT2 EQUATION SOLUTION
--------------------------------------------------------------------------------

-input file of naphthalene-

&GATEWAY
coord
18

 C 0.00000000  -0.70895901   0.00000000
 C 0.00000000  -1.40219252   1.24866421
 C 0.00000000  -0.71153065   2.43773743
 H 0.00000000  -2.48463723   1.24629358
 H 0.00000000  -1.24697991   3.37782122
 C 0.00000000   0.70895901   0.00000000
 C 0.00000000   1.40219252   1.24866421
 C 0.00000000  -1.40219252  -1.24866421
 C 0.00000000   1.40219252  -1.24866421
 C 0.00000000   0.71153065   2.43773743
 C 0.00000000  -0.71153065  -2.43773743
 C 0.00000000   0.71153065  -2.43773743
 H 0.00000000   2.48463723   1.24629358
 H 0.00000000  -2.48463723  -1.24629358
 H 0.00000000   2.48463723  -1.24629358
 H 0.00000000   1.24697991   3.37782122
 H 0.00000000  -1.24697991  -3.37782122
 H 0.00000000   1.24697991  -3.37782122
group=XY XZ XYZ
basis=cc-pVDZ
&SEWARD
&SCF
&RASSCF
Title
benzene cc-pVDZ
symmetry = 1
Nactel = 10 0 0
Spin = 1
Inactive = 9 0 0 6 0 7 7 0
Ras2 = 0 2 3 0 2 0 0 3 
&CASPT2
IPEA=0.0
Maxit = 20
Lroot = 1