Molcas Forum

rdjiij

Member

Registered: 2023-03-15

Posts: 13

Surfacehop trajectories crash after N steps

Dear Developers,
I stumbled on the following problem while using OpenMolcas23.06 (tag: 125-ge735ca4) to simulate the time-evolution of a number of surface-hop trajectories. I noticed that, as compared to older versions (e.g. 22.06), after an almost precise number of iterations (which is below what is specified in the FOREACH loop), they all crash, either when executing SEWARD or ALASKA, with the tag rc=-11, and the following error in the ".err" file:

for instance
cp: cannot stat ‘/scratch/384576/sel094/JOBIPH’: No such file or directory

My input is as follows:

>>> EXPORT MOLCAS_MOLDEN=ON

>>> COPY $InpDir/amber99.prm $WorkDir
>>> COPY $InpDir/$Project.xyz $WorkDir
>>> COPY $InpDir/$Project.key $WorkDir
>>> COPY $InpDir/$Project.velocity.xyz $WorkDir
>>> COPY $InpDir/$Project.JobIph $WorkDir/$Project.JobOld

&Gateway
tinker
group = nosym
basis = 6-31G*
ricd

>>> EXPORT CONT=1
>>> FOREACH ITER in (1 .. 1000)

&SEWARD
doana

&ESPF
External = Tinker
lamorok

&RASSCF
jobiph
cirestart
spin = 1
inactive = 76
ras2 = 12
nactel = 12 0 0
ciroot = 2 2 1
mdrlxr = 2

>>> COPY $Project.JobIph $Project.JobOld
>>> COPY $WorkDir/$Project.JobIph $InpDir/$Project.JobIph.new

&SURFACEHOP
tully
deco = 0.1

&ALASKA

&DYNAMIX
VELVer
DT = 41.3
VELO = 1
THER = 0

>>> COPY $WorkDir/$Project.md.xyz $InpDir
>>> COPY $WorkDir/$Project.md.energies $InpDir
>>> COPY $WorkDir/$Project.xyz $InpDir/$Project.xyz.new
>>> COPY $WorkDir/$Project.velocity.xyz $InpDir/$Project.velocity.xyz.new

>>> EVAL CONT=$CONT+1

>>> end do

Consider that the trajectories go completely smoothly before this. Not sure it is relevant, but in my case hundreds of trajectories that differ for initial structure and velocity invariably crash after a number of iterations comprised between 111-114.

I was wondering if it could be related to the definition of some environmental variable, as I have seen some difference in the molcas.env file between this and other versions. Do you have any idea?

Thank you in advance.