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#1 2017-10-16 10:50:11
- festorm
- Member
- Registered: 2017-10-16
- Posts: 2
Problems reading InpOrb
I am running my calculations on two different clusters
On one molcas is version 8.1 patch level 160204-1800 and the other molcas 8.1 patch level 151001-1800
I started the calculations on the first cluster, but decided to move som of them to another cluster.
I copied the .RasOrb from cluster1 to cluster2 in order to use this as the .InpOrb file for further calculations.
Unfortunately, when I run the input
> COPY $InputDir/subp_cas1412.xyz subp_cas1412.xyz
> COPY $InputDir/$Project.InpOrb INPORB
> export MOLCAS_MOLDEN=ON
&Gateway
Title
CAS subp
COORD=subp_cas1412.xyz
BASIS
6-31G*
Group
NOSYMM
RICD
End of input
> Do While
&Seward
DoAnalytical
&RASSCF
LUMOrb
SPIN
1
Inactive
64
Nactel
14 0 0
RAS1
0
RAS2
12
RAS3
0
LevSHIFT
0.1
&SLAPAF
maxstep=0.2
> EndDo It quickly terminates with the error message
molcas_open: Error opening file "INPORB "
iostat is 5004
Aborting I think this is probably related to the fact that the .InpOrb that I copied is an INPORB 2.0, where as if I run a simple SCF on cluster2, the .ScfOrb is in INPORB 1.1 format - and therefore I guess the cluster2 installation of MolCas is "too old" to read the INPORB 2.0 version.
Therefore, my question is
Is there anyway for me to convert the INPORB 2.0 file to the INPORB 1.1 format?
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#2 2017-10-16 13:11:31
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,085
Re: Problems reading InpOrb
I think what you need is penny: https://github.com/steabert/molpy
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#3 2017-10-16 13:12:44
- festorm
- Member
- Registered: 2017-10-16
- Posts: 2
Re: Problems reading InpOrb
Hello Ignacio,
Thank you very much. I actually just found that out and it works perfectly
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