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If you have problems during the execution of MRCC, please attach the output with an adequate description of your case as well as the followings:
This information really helps us during troubleshooting
- the way mrcc was invoked
- the way build.mrcc was invoked
- the output of build.mrcc
- compiler version (for example: ifort -V, gfortran -v)
- blas/lapack versions
- as well as gcc and glibc versions
This information really helps us during troubleshooting
Running MRCC optimizations in a stepwise fashion
- rayultine
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9 years 10 months ago #121
by rayultine
Replied by rayultine on topic Running MRCC optimizations in a stepwise fashion
Mihaly,
Take my ZMAT file from the original post and change to EXCITATION=2 and change basis sets to PVDZ (the cc-pVDZ for vanadium is attached in this post).
When running the job like this, the CC energy and lambda equations can converge within 30 iterations if you change the MRCC convergence criteria to 10^-8. I still think something is getting stuck in the CCDENSITIES printing. Convergence of lambda equations only took ~30 minutes, but output is stuck at
Calculating reduced density-matrix for root 1...
Total energy from RDM [au]: -1035.577499212186
for more than three hours.
Is this the last output that will be printed until the density matrix is constructed? Or is there some weird issue with my job?
Take my ZMAT file from the original post and change to EXCITATION=2 and change basis sets to PVDZ (the cc-pVDZ for vanadium is attached in this post).
When running the job like this, the CC energy and lambda equations can converge within 30 iterations if you change the MRCC convergence criteria to 10^-8. I still think something is getting stuck in the CCDENSITIES printing. Convergence of lambda equations only took ~30 minutes, but output is stuck at
Calculating reduced density-matrix for root 1...
Total energy from RDM [au]: -1035.577499212186
for more than three hours.
Is this the last output that will be printed until the density matrix is constructed? Or is there some weird issue with my job?
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- kallay
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- Mihaly Kallay
9 years 10 months ago #122
by kallay
Best regards,
Mihaly Kallay
Replied by kallay on topic Running MRCC optimizations in a stepwise fashion
Dear Nathan,
I cannot reproduce the problem with your input. I can restart the lambda equations without any problem.
I cannot reproduce the problem with your input. I can restart the lambda equations without any problem.
Best regards,
Mihaly Kallay
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- rayultine
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9 years 10 months ago #123
by rayultine
Replied by rayultine on topic Running MRCC optimizations in a stepwise fashion
Hmm... and yes the density matrix calculation is still stuck after 28 hours. Ok, I guess the next step is to see if there is a compilation issue? I'm using OMP with PGI 14.9
I have an Intel-compiled version, Let me see if that has the same issues.
I have an Intel-compiled version, Let me see if that has the same issues.
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- rayultine
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9 years 10 months ago #124
by rayultine
Replied by rayultine on topic Running MRCC optimizations in a stepwise fashion
Ahh crud. My Intel-compiled version computes the density matrix just fine. Let's see if it can properly restart the lambda equations.
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9 years 1 month ago #203
by ccqc
Replied by ccqc on topic Running MRCC optimizations in a stepwise fashion
When running MRCC to determine the gradient at the HF level, the cartesian gradient is printed out at the end of the file. However, the same gradient is not printed out at CC levels. Is there a way to force this printing? (verbosity up to level 5 doesn't seem to help).
Thanks in advance for any help!
=== Example Input ===
basis=cc-PVDZ
scftype=rohf
calc=hf
mem=2000MB
scfiguess=ao
unit=bohr
charge=0
mult=2
dens=2
geom=xyz
3
O -1.19936435944837 -0.12485621107260 0.00000000000000
O 1.30985886151764 0.02258970011451 0.00000000000000
H -1.75362793172411 1.62304374188369 0.00000000000000
=== End of Output ===
Cartesian gradient [au]:
1 O 0.0000000000 0.0600377729 -0.0297401302
2 O 0.0000000000 -0.0632295512 0.0045956054
3 H 0.0000000000 0.0031917783 0.0251445248
Thanks in advance for any help!
=== Example Input ===
basis=cc-PVDZ
scftype=rohf
calc=hf
mem=2000MB
scfiguess=ao
unit=bohr
charge=0
mult=2
dens=2
geom=xyz
3
O -1.19936435944837 -0.12485621107260 0.00000000000000
O 1.30985886151764 0.02258970011451 0.00000000000000
H -1.75362793172411 1.62304374188369 0.00000000000000
=== End of Output ===
Cartesian gradient [au]:
1 O 0.0000000000 0.0600377729 -0.0297401302
2 O 0.0000000000 -0.0632295512 0.0045956054
3 H 0.0000000000 0.0031917783 0.0251445248
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- kallay
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- Mihaly Kallay
9 years 1 month ago #204
by kallay
Best regards,
Mihaly Kallay
Replied by kallay on topic Running MRCC optimizations in a stepwise fashion
Please run prop by hand after running dmrcc.
Best regards,
Mihaly Kallay
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