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Dear all,
With the input described below I would like to run a SH calculation from a Wigner distribution, but it stops at the first step without displaying any error. Hope you can help me!
&GATEWAY
COORD=test.xyz
BASIS= cc-pvtz
GROUP= nosym
>> EXPORT MOLCAS_MAXITER=10
>> DOWHILE
&SEWARD
>> IF ( ITER = 1 )
&RASSCF
Symmetry=1
Spin=2
Nact=7 0 0
Inac=1
RAS2=11
CIROot= 3 3 1
MDRLXR = 1
>> COPY $Project.JobIph $Project.JobOld
>> ENDIF
&RASSCF
JOBIPH; CIRESTART
Symmetry=1
Spin=2
Nact=7 0 0
Inac=1
RAS2=11
CIROot= 3 3 1
MDRLXR= 1
>> COPY $Project.JobIph $Project.JobOld
&surfacehop
TULLY
SUBSTEP = 200
DECOHERENCE = 0.1
PSUB
&ALASKA
&Dynamix
VELVer
DT= 10.0
VELO= 1
THER= 0
TEMP=298
>> END DO
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Without test.xyz, no one can try it.
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Sorry, I did not notice. These two files come from the Dynamixtool script for generating the initial conditions from a Wigner distribution.
test.xyz is:
5
C -0.0007127864755757133 -0.0012606427444886107 0.0009820003233501086
H -0.001297436341570797 0.004206893452240651 1.079686998090965
H 1.0256222458811735 0.009189848844910047 -0.36701044317196496
H -0.512758782848106 -0.8722667062395215 -0.36254591804989894
H -0.5030788264909528 0.8738802270842687 -0.36180397044572793
and test.velocity.xyz is:
-0.000694 -0.001001 -0.000506
0.057508 -0.019487 -0.001932
-0.012544 0.047056 0.055068
-0.031462 0.038231 0.008139
0.015036 -0.024657 -0.040479
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It works fine for me if I copy the velocity file:
>> COPY $CurrDir/test.velocity.xyz $Project.velocity.xyz
Molecular Dynamics specifications (time = 90.0 a.u.)
==========================================
Kinetic energy 0.1252D+02 a.u.
Total linear momentum 0.1181D+03 a.u.
RMS deviation 0.5215D+00 Bohr
Otherwise it fails, but it also gives an informative error:
Dynamics in full dimensionality.
EOF reached for file=/scratch/test.3886306/test.velocity.xyz
###############################################################################
###############################################################################
### ###
### ###
### ERROR: Error in Get_Ln ###
### ###
### ###
###############################################################################
###############################################################################
(i.e., the file is not there)
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It works fine for me if I copy the velocity file:
>> COPY $CurrDir/test.velocity.xyz $Project.velocity.xyz
Molecular Dynamics specifications (time = 90.0 a.u.) ========================================== Kinetic energy 0.1252D+02 a.u. Total linear momentum 0.1181D+03 a.u. RMS deviation 0.5215D+00 Bohr
Otherwise it fails, but it also gives an informative error:
Dynamics in full dimensionality. EOF reached for file=/scratch/test.3886306/test.velocity.xyz ############################################################################### ############################################################################### ### ### ### ### ### ERROR: Error in Get_Ln ### ### ### ### ### ############################################################################### ###############################################################################
(i.e., the file is not there)
Thank you very much, Ignacio. Now the issue is that it seems not working properly, due to the results make no sense. I was wondering how to perform MD from a Wigner distribution from Dynamixtools utility.
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