Molcas Forum

lijingbai2009

Member

Registered: 2019-08-28

Posts: 29

[SOLVED] Error in restart dynamix using h5

Hi all,

I'm trying to restart my surface hopping calculation. My input looks like below.

&GATEWAY
 BASLIB=/home/lijingbai2009/basis_library
 coord=$MOLCAS_PROJECT.xyz
 basis
 cc-pvdz
 Group=c1
 RICD

>> FOREACH ITER in (1 .. 2)

&SEWARD
doanalytic

&RASSCF
 fileorb=$MOLCAS_PROJECT.StrOrb
 Spin=1
 Nactel=4 0 0 
 Inactive=26
 Ras1=0
 Ras2=4
 Ras3=0
 ITERATIONS=200,100
 CIRoot=2 2 1
 MDRLXR=1

&Surfacehop
 tully
 decoherence = 0.1
 psub
 
&ALASKA

&Dynamix
 velver
 dt = 40
 velo = 3
 ther= 2
 temp = 300
 H5RESTART=$MOLCAS_PROJECT.dyn.r1.h5

>> End do

The $MOLCAS_PROJECT.dyn.r1.h5 is the file from my previous surface hopping calculation. However, when I run it, I got an error message said "Data not defined: NOSEHOOVER". I checked my h5 file and found the NOSEHOOVER inside. So what's wrong with my input? Thanks!

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,085

Re: [SOLVED] Error in restart dynamix using h5

I think the thermostat is not implemented (yet) in the restarting code

lijingbai2009

Member

Registered: 2019-08-28

Posts: 29

Re: [SOLVED] Error in restart dynamix using h5

Hi Ignacio,

I saw the lastest implementation of &dynamix restart in Github. I tested it for my calculation and it worked well. Thanks for your active response!