Molcas Forum

Xcy

Member

Registered: 2017-11-20

Posts: 3

Error in &SLAPAF with frequency calculation

Dear developer,

I was trying to do frequency calculation on a QM/MM system of 379 internal coordinates. The calculation was running well till 342 of 379 but then crashed with error message below. My OpenMolcas version is 19.11, tag: 307-gc6ddb5c-dirty.

                                              &SLAPAF

             launched 8 MPI processes, running in PARALLEL mode (work-sharing enabled)
                       available to each process: 5.0 GB of memory, 1 thread?
                                         master pid: 14567
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()

 ###############################################################################
 ###############################################################################
 ###                                                                         ###
 ###                                                                         ###
 ###    Location: get_iArray                                                 ###
 ###                                                                         ###
 ###                                                                         ###
 ###    Could not locate: Symmetry Info                                      ###
 ###                                                                         ###
 ###                                                                         ###
 ###############################################################################
 ###############################################################################

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   RANK 0 PID 14567 RUNNING AT wnode09
=   KILLED BY SIGNAL: 9 (Killed)
===================================================================================

                                           
My input file is:

>> EXPORT MOLCAS_MOLDEN=ON

>> COPY $InpDir/$Project.xyz .
>> COPY $InpDir/$Project.key .
>> COPY $InpDir/$Project.JobIph .
>> COPY $InpDir/melacu63.prm  .
&gateway
 Tinker
basis=6-31G*
group=nosym
RICD
&seward
DOANA
&Espf
 External = Tinker
lamorok
&rasscf
 jobi
 nactel = 12 0 0
 inactive = 76
 ras2 = 12
>> COPY $Project.JobIph $Project.JobOld
>> COPY $Project.JobIph $InpDir/$Project.JobIph.new
&MCKINLEY
Perturbation
Hessian
SHOWHessian

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,085

Re: Error in &SLAPAF with frequency calculation

Maybe there was some problem in one of the displacement calculations, or maybe there was a hardware/network glitch. Have you tried redoing the calculation?

In any case, your version is "dirty", which means it could have additional bugs not present in a clean checkout.

By the way, numerical gradients are parallelized over the displacements, but numerical Hessians are not, you are probably not gaining much by running in parallel...