Error reading DOMAIN in ovirt

  • embcp-19
  • Topic Author
  • Offline
  • New Member
  • New Member
More
5 years 11 months ago #567 by embcp-19
Error reading DOMAIN in ovirt was created by embcp-19
Trying to run a CCSDT/3-21G calculation on H2O gives the following error:

forrtl: severe (24): end-of-file during read, unit 19, file /Users/cpembry/h2o/DOMAIN
Image PC Routine Line Source
ovirt 00000001036490E0 for__io_return Unknown Unknown
ovirt 00000001036781CA for_read_seq Unknown Unknown
ovirt 00000001034AA0B4 MAIN__ Unknown Unknown
ovirt 00000001034A682E main Unknown Unknown

The SCF part runs just fine, but fails when starting the orbital transformation. The DOMAIN file is there but is empty. I compiled MRCC using Intel compiler on macOS with the following options: "build.mrcc Intel -g -d -llibxc". Output file is attached.
Attachments:

Please Log in or Create an account to join the conversation.

More
5 years 11 months ago #568 by Nike
Replied by Nike on topic Error reading DOMAIN in ovirt
Dear embcp-19,
It worked for me and gave CCSDT = -75.717053873142
Here's the output file:
github.com/ndattani/AI_ENERGIES/blob/mas...CCSDT_3-21G_MRCC.txt

You are requesting about 4 orders of magnitude more RAM than you need (for example the exact same calculation worked for me with mem=1.0MB).

But it should work either way, did you try with any other compilers?

With Best wishes,
Nike

Please Log in or Create an account to join the conversation.

  • embcp-19
  • Topic Author
  • Offline
  • New Member
  • New Member
More
5 years 11 months ago #569 by embcp-19
Replied by embcp-19 on topic Error reading DOMAIN in ovirt
I compiled with GCC but immediately got this error when running:

dyld: Library not loaded: @rpath/./libgfortran.3.dylib
Referenced from: /Users/cpembry/mrcc_gcc/dmrcc
Reason: image not found
Abort trap: 6

I tried compiling with PGI compilers but was unsuccessful. This error seems to be representative of the problem (it gave a similar error for each executable):

Linking ccsd with libraries: -lacml
The following function(s) are called, but no IPA information is available:
_dscal_, _dgemv_, _daxpy_, _dger_, _ddot_, _dgemm_, _dcopy_, _dsptri_, _dsptrf_, _dnrm2_, _dsymm_, _dsyrk_, _dsyev_
Linking without IPA
ld: warning: directory not found for option '-L/opt/pgi/osx86-64/17.10/libso'
ld: library not found for -lacml
child process exit status 1: /usr/bin/ld

Please Log in or Create an account to join the conversation.

More
5 years 11 months ago #570 by Nike
Replied by Nike on topic Error reading DOMAIN in ovirt
Dear embcp-19,
Mine was compiled using:
Code:
./build.mrcc Intel -pOMP
on Linux and it works perfectly for the example you gave.
Do you need to compile in developer mode (i.e. with the flag -d) ?
I wonder if you can try in Linux with the above command.

With best wishes,
Nike

Please Log in or Create an account to join the conversation.

  • embcp-19
  • Topic Author
  • Offline
  • New Member
  • New Member
More
5 years 11 months ago #571 by embcp-19
Replied by embcp-19 on topic Error reading DOMAIN in ovirt
I don't have Intel compilers for Linux, I was able to compile on Linux with GCC, with and without -pOMP and -d and had no problems. This seems to be a macOS specific issue.

I did some digging into the
Code:
dyld: Library not loaded: @rpath/./libgfortran.3.dylib
issue and tried recompiling it making sure it only linked statically. When run, it gives 0 correlation energy without recognizing the error (output file attached).
Attachments:

Please Log in or Create an account to join the conversation.

More
5 years 11 months ago #572 by Nike
Replied by Nike on topic Error reading DOMAIN in ovirt
Dear embcp-19,
Your MP2 and CCSDT are 4 Hartree above your Hartree-Fock.
I do not have a macOS to test with, only Linux. Maybe someone else can look at it!
With best wishes,
Nike

Please Log in or Create an account to join the conversation.

Time to create page: 0.043 seconds
Powered by Kunena Forum