Error reading DOMAIN in ovirt

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1 year 4 months ago #567 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:

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1 year 4 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

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1 year 4 months ago #569 by embcp-19
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

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1 year 4 months ago #570 by Nike
Replied by Nike on topic Error reading DOMAIN in ovirt
Dear embcp-19,
Mine was compiled using:
./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

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1 year 4 months ago #571 by embcp-19
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
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).
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1 year 4 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

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