Gennbo test errors

Gennbo test errors

Postby david » Thu Mar 08, 2018 12:47 pm

Hi,
With setting
FC=gfortran
FC_VERSION=4.4
CC=gcc
INT=i4
STATIC=true
FAST=false
I got errors for gennbo tests: b.6.12, b.8.4.2, b.8.4.3a.
In b.6.12 non-numeric errors were due to 25(v) and 26(v). But errors in two other files are important. different occupation, ...

I changed setting with
FC=ifort
CC=icc
INT=i4
STATIC=false
FAST=false
I got errors for gennbo tests: b.6.12, b.8.4.2, b.8.4.3a, and b.8.4.3b. I have attached error files due to ifort. The ifort version is 15.0.0 20140723.
The icc version is also 15.0.0 20140723.

What should I do? Are the arc data are correct? I used Jan-2018 version which I think is newest one.
Attachments
ifort.15.errors.gennbo.tests.tar.gz
(3.03 KiB) Downloaded 44 times
david
 
Posts: 18
Joined: Mon Feb 02, 2015 10:04 pm

Re: Gennbo test errors

Postby david » Thu Mar 08, 2018 1:06 pm

Hi
I also used gfortran4.4+i8. You can see the Make.config+error files in the attached file.
Attachments
gfortran4.4.i8.gennbo.test.error.tar.gz
(5.61 KiB) Downloaded 38 times
david
 
Posts: 18
Joined: Mon Feb 02, 2015 10:04 pm

Re: Gennbo test errors

Postby david » Thu Mar 08, 2018 2:03 pm

This is also for gfortran5.3 under ubuntu16.04. See the attached file.
By the way, former posts were from centos6.5.
Attachments
Ubuntu16.gennbo.test.error.tar.gz
(5.55 KiB) Downloaded 35 times
david
 
Posts: 18
Joined: Mon Feb 02, 2015 10:04 pm

Re: Gennbo test errors

Postby ericg » Thu Mar 08, 2018 3:51 pm

These are all just minor differences that result from slight variations in the numerics of the various compilers and OSs.

For example, for b.8.4.2 is a calculation of allyl radical. The two pi bonds between the central carbon and the terminal carbons are essentially degenerate in occupancy. NBO can only choose one, that of (very slightly) higher occupancy, which happens to be C1-C2 for some installations and C2-C3 for the others.

No worries here. Everything looks fine to me.

Eric
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