I am running 1drism and I am getting the following error:-
ERROR> RXRISM: reached steps limit Maxstep=10000
STOP 1
runrism1d.sh: line 71: goto: command not found
And the input file for the 1drism is as follows:-
cat > TP_CU.inp <<EOF
&PARAMETERS
OUTLST='x''g', THEORY='DRISM', CLOSUR='KH',
!grid
NR=16384, DR=0.025, routup=384, toutup=0,
!MDIIS
NIS=20, DELVV=0.3, TOLVV=1.e-12,
!iter
KSAVE=-1, KSHOW=1, maxste=10000,
!ElStat
SMEAR=1, ADBCOR=0.5,
!bulk solvent properties
TEMPER=300, DIEps=78.497,
NSP=3
/
&SPECIES
DENSITY=55.4d0,
MODEL="$AMBERHOME/dat/rism1d/model/TP3.mdl"
/
&SPECIES
DENSITY=0.2d0,
MODEL="$AMBERHOME/dat/rism1d/model/CU.mdl"
/
&SPECIES
DENSITY=0.1d0,
MODEL="$AMBERHOME/dat/rism1d/model/Na+.mdl"
/
&SPECIES
DENSITY=0.5d0,
MODEL="$AMBERHOME/dat/rism1d/model/Cl-.mdl"
/
EOF
rism1d TP_CU > TP_CU.out || goto error
Any idea how to converge this ?
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Received on Tue Jul 27 2021 - 12:00:02 PDT
