I am trying to to rism1d with the following inputs:
#!/bin/csh -f
cat > TP3_cu-mg.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, maxstep=10000,
!ElStat
SMEAR=1, ADBCOR=0.5,
!bulk solvent properties
TEMPER=300, DIEps=78.497,
NSP=3
/
&SPECIES
DENSITY=55.400d0,
MODEL="$AMBERHOME/dat/rism1d/model/TP3.mdl"
/
&SPECIES
DENSITY=0.1d0,
MODEL="$AMBERHOME/dat/rism1d/model/Na+.mdl"
/
&SPECIES
DENSITY=0.1d0,
MODEL="$AMBERHOME/dat/rism1d/model/MG2.mdl"
/
&SPECIES
DENSITY=0.1d0,
MODEL="/home/angad/test-rism1d-cr/CU.mdl"
/
&SPECIES
DENSITY=0.5d0,
MODEL="$AMBERHOME/dat/rism1d/model/Cl-.mdl"
/
EOF
rism1d TP3_cu-mg > TP3_cu-mg.out || goto error
But it is not converging and giving error like this:
ERROR> RXRISM: reached steps limit Maxstep=10000
STOP 1
Any idea what can be done? to converge it.
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Received on Thu Mar 10 2022 - 23:30:02 PST
