Page 1 of 1

orca 5 and nbo error

Posted: Fri Apr 08, 2022 6:49 am
by jwk
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

Re: orca 5 and nbo error

Posted: Fri Apr 08, 2022 3:44 pm
by schmidt
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...)

Re: orca 5 and nbo error

Posted: Fri Apr 08, 2022 11:28 pm
by jwk
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