Molcas Forum

Davide Moscato

Member

From: Universtià degli studi di Mila

Registered: 2022-09-19

Posts: 1

Molcas 8.4 QM/MM gateway problem

Hi to everyone,
i'm trying to run QM/MM calculations using the Molcas/Tinker interface,
since i'm new to this program i have just tried to use it after reading the manual with a simple system ( 2 distant water molecules 1 treated at the QM level the other one at the MM  level),
the problem is that the execution remain stuck at the gateway module without going further or being interrupted by any error :

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

                                              &GATEWAY

             launched 2 MPI processes, running in PARALLEL mode (work-sharing enabled)
                       available to each process: 2.0 GB of memory, 1 thread?
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
 
 TINKER keyword found, run 
 /cineca/prod/opt/applications/molcas/8.4/intelmpi--oneapi-2021--binary/tinker/b
 in/tkr2qm_s water.xyz>water.Tinker.log

the only thing that i have noticed by far is that both the files $Project.qmmm and Tinker.log are not generated.
If it is of any help here i attach also:

water.inp (Molcas input file)

> export  TINKER=$MOLCAS/tinker/bin
> export  Project=water
> export  MOLCAS_NPROCS=2
&gateway
 Tinker
 basis= 6-31G*
 group=Nosym
&seward
$espf
 external=Tinker MULLIKEN
 multipoleorder=1
$SCF
 ksdft=b3lyp

water.key (QMMM  keyfile)

digits 8
verbose

parameters /cineca/prod/opt/applications/molcas/8.4/intelmpi--oneapi-2021--binary/tinker/params/amoebabio09.prm

bondtype         morse

QMMM 6
QM 1 2 3
MM 4 5 6

SAVE-VELOCITY
REMOVE-INERTIA   1
INTEGRATOR       BEEMAN

water.xyz (xyz file)

6 Angstrom
  1     O      -12.22851437    4.54142912   14.49582930  402  2  3
  2     H      -11.94557253    5.39381200   14.86350272  403  1
  3     H      -13.16771818    4.45779944   14.72563821  403  1
  4     O        7.34187533   -6.54302312   20.94752455  402  5  6
  5     H        7.17810915   -5.73619645   20.43694933  403  4
  6     H        6.54127905   -7.07521298   20.84480145  403  4

Last edited by Davide Moscato (2022-09-19 15:31:56)

niko

Member

From: Marseille

Registered: 2015-11-08

Posts: 59

Website

Re: Molcas 8.4 QM/MM gateway problem

Hi,
2 possible reasons for tinker to hang:
1) /cineca/prod/opt/applications/molcas/8.4/intelmpi--oneapi-2021--binary/tinker/bin/tkr2qm_s may not exist
2) the parameter file /cineca/prod/opt/applications/molcas/8.4/intelmpi--oneapi-2021--binary/tinker/params/amoebabio09.prm does not exist or is not visible from the compute node(s). Again, can you check it?
Also, could you try running the same job in serial?
Also (again), the polarizable amoeba forcefield is not supported by this very old QM/MM implementation.