Hi,
On the Demo server, when I choose ORCA engine and specify a Natural Bond Orbitals calculation, ORCA calculates the MO's but gives the following error at the NBO section of the output file:
Now starting NBO....
NBRECVM: error reading from socket: Connection reset by peer
Stopping NBO...-------
BTW, I am getting the same error on our WebMO 19 system with ORCA 5 and NBO 7 installed.
John Keller
orca 5 and nbo error
Re: orca 5 and nbo error
John,
This works but is still a bit of a hack in terms of implementation. One needs to update the hard-coded paths in 'run_orca.cgi' to reflect the correct paths to NBO7 (vs. NBO6). (The 'NBOEXE' and 'GENEXE' paths...)
This works but is still a bit of a hack in terms of implementation. One needs to update the hard-coded paths in 'run_orca.cgi' to reflect the correct paths to NBO7 (vs. NBO6). (The 'NBOEXE' and 'GENEXE' paths...)
-
jwk
- Posts: 87
- Joined: Sat Jun 20, 2020 3:37 am
- Full Name: John Keller
- Organization: University of Alaska Fairbanks
- Subdiscipline: Chemistry
Re: orca 5 and nbo error
Thanks, JR,
On our systems, those lines now read as follows. Note the use of "i4". "i8" does not work.
$ENV{'NBOEXE'} = "/usr/local/nbo7/bin/nbo7.i4.exe"; #update as appropriate if using NBO
$ENV{'GENEXE'} = "/usr/local/nbo7/bin/gennbo.i4.exe"; #update as appropriate if using NBO
These are changed in the webmo server, and, If you want to avoid updating Server in Server Manager (which requires re-entering all details for each remote server in Interface Manager), just do the same edit in the /home/webmouser/ directory of the remote servers.
John Keller
On our systems, those lines now read as follows. Note the use of "i4". "i8" does not work.
$ENV{'NBOEXE'} = "/usr/local/nbo7/bin/nbo7.i4.exe"; #update as appropriate if using NBO
$ENV{'GENEXE'} = "/usr/local/nbo7/bin/gennbo.i4.exe"; #update as appropriate if using NBO
These are changed in the webmo server, and, If you want to avoid updating Server in Server Manager (which requires re-entering all details for each remote server in Interface Manager), just do the same edit in the /home/webmouser/ directory of the remote servers.
John Keller