Molcas Forum

lwang

Member

Registered: 2024-10-14

Posts: 16

Compile run CASPT2 error in parallel

I got an error when calculating CASPT2 for a hydrogen molecule with 16 cores in parallel, what is the reason for this?

Here's my GA compilation command：

root@login ga-5.8.2#,/configure MPlCXX=mpiicpc MPlF77=mpifort MPlCc=mpiicc --with-sockets -.prefix=/home/apps/lib/ga58-ilp64,lntelMpl.oneapi--enable-i8 -with-blas8="-LSMKLROOT/ib/intel64-mkl intel ilp64Imkl intel thread -lmkl core -liomp5 -lpthread-m" -.with-scalapack8="-LSMKLROOT/lib/intel64-mkl scalapack ilp64Imkl intel ilp64-mkl intel thread-mkl core -mkl blacs intelmpi ilp64-liomp5-pthread -m"

Here is my openmolcas 25.02 compilation command：

root@login build]# cc=mpiicc Fc=mpiifort cmake -DMP|=ON -DGA=ON -DLINALG=MKL ../

The input file for the hydrogen molecule Caspt2 I calculated is below：

&GATEWAY
  Coord = 2
    Angstrom
    H  0.350000000  0.000000000  0.000000000
    H -0.350000000  0.000000000  0.000000000
  Basis = aug-cc-pvdz
  Group = c1
  ricd

&SEWARD
 DoAnalytical

&RASSCF
  charge = 0
  spin = 1
  nActEl = 2  0 0
  Ras2 = 2
  ciroot = 2 2 1

&CASPT2
 nomix
Multistate=2 1 2

Some of the errors of the output file are as follows：

With new orbitals, the CI array of state    1
--------------------------------------------------------------------------------
 CI COEFFICIENTS LARGER THAN  5.00E-02
  Occupation of active orbitals, and spin coupling
  of open shells. (u,d: Spin up or down).
  SGUGA info is (Midvert:IsyUp:UpperWalk/LowerWalk)
        Conf  SGUGA info        Occupation    Coefficient         Weight
           1  ( 1:1:   1/   1)   20              0.999899       0.999799
 
 
  Constructing G3/F3
   memory avail:      3.071898288 GB
   memory used:       0.000000168 GB
  Sym:   1, #Tasks:      4
--------------------------------------------------------------------------------
 H0 matrices have been computed.
 
********************************************************************************
  CASPT2 EQUATION SOLUTION
--------------------------------------------------------------------------------

 Computing the S/B matrices
 --------------------------
 
  Construct S matrices

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   RANK 0 PID 3100707 RUNNING AT cn038
=   KILLED BY SIGNAL: 9 (Killed)
===================================================================================

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   RANK 1 PID 3100708 RUNNING AT cn038
=   KILLED BY SIGNAL: 9 (Killed)
===================================================================================

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   RANK 2 PID 3100709 RUNNING AT cn038
=   KILLED BY SIGNAL: 9 (Killed)
===================================================================================

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   RANK 3 PID 3100710 RUNNING AT cn038
=   KILLED BY SIGNAL: 9 (Killed)
===================================================================================

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   RANK 4 PID 3100711 RUNNING AT cn038
=   KILLED BY SIGNAL: 9 (Killed)
===================================================================================

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   RANK 5 PID 3100712 RUNNING AT cn038
=   KILLED BY SIGNAL: 9 (Killed)
===================================================================================

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   RANK 6 PID 3100713 RUNNING AT cn038
=   KILLED BY SIGNAL: 9 (Killed)
===================================================================================

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   RANK 7 PID 3100714 RUNNING AT cn038
=   KILLED BY SIGNAL: 9 (Killed)
===================================================================================

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   RANK 8 PID 3100715 RUNNING AT cn038
=   KILLED BY SIGNAL: 9 (Killed)
===================================================================================

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   RANK 9 PID 3100716 RUNNING AT cn038
=   KILLED BY SIGNAL: 9 (Killed)
===================================================================================

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   RANK 10 PID 3100717 RUNNING AT cn038
=   KILLED BY SIGNAL: 8 (Floating point exception)
===================================================================================

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   RANK 11 PID 3100718 RUNNING AT cn038
=   KILLED BY SIGNAL: 9 (Killed)
===================================================================================

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   RANK 12 PID 3100719 RUNNING AT cn038
=   KILLED BY SIGNAL: 9 (Killed)
===================================================================================

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   RANK 13 PID 3100720 RUNNING AT cn038
=   KILLED BY SIGNAL: 9 (Killed)
===================================================================================

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   RANK 14 PID 3100721 RUNNING AT cn038
=   KILLED BY SIGNAL: 8 (Floating point exception)
===================================================================================

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   RANK 15 PID 3100722 RUNNING AT cn038
=   KILLED BY SIGNAL: 9 (Killed)
===================================================================================
--- Stop Module: caspt2 at Tue Apr  8 16:27:50 2025 /rc=255 ---
*** files: xmldump
    saved to directory /home/yzhang/test/molcas/tt-n32/oneapi/caspt2
--- Module caspt2 spent 4 seconds ---

.########################.
.# Non-zero return code #.
.########################.

    Timing: Wall=21.18 User=0.06 System=0.12
**********************************************************
*** WorkDir at /scr/tmp/yzhang/13725/tt-caspt2 removed ***
**********************************************************