TURBOMOLE Modules => Aoforce and Numforce => Topic started by: martijn on October 16, 2019, 01:06:42 PM

Title: raman script
Post by: martijn on October 16, 2019, 01:06:42 PM

I am trying to use the raman script in Turbomole 7.3 to calculate the Raman intensities for an open-shell molecule. The vibrational part of the calculation works fine but during the escf part of the calculation to calculate the dynamic polarisability the calculations hangs at:

                      Nonorthonormal Krylov Space Iteration

 total number of roots to be determined: 3

 maximum core memory set to  3000 MB,
 corresponding to       84 vectors in CAO basis

 maximum number of simultaneously treated vectors (including degeneracy):        3

 Iteration IRREP Converged      Max. Euclidean
                 roots          residual norm

for days. The top command suggests that escf_smp is running full steam but no output beyond this point is produced.

In contrast a stand alone dynamic polarisability  escf calculation runs just fine and converges in less than half an hour. What could be the problem?
Title: Re: raman script
Post by: martijn on October 16, 2019, 03:57:29 PM
Spoke to soon. While a separate escf calculation runs fine an egrad calculation, that which the raman script calls, seem to suffer from the same problem. So either calculating the derivative of the dynamic polarisability is a couple of orders of magnitude more expensive than calculating the straight dynamic polarisability or there is some problem with this calculation.
Title: Re: raman script
Post by: uwe on October 17, 2019, 12:04:42 PM

sounds like a technical problem. I have seen similar issues with other tools on newer Intel CPUs - the math library (Intel's MKL) runs into an infinitive loop when trying to start threads. But interestingly only on CPUs with AVX2 or AVX512 support.

You could try to set:


and rerun the same job. In case it runs without problems, please contact the Turbomole Support team - the latest Turbomole version should not have this problem any more.


Title: Re: raman script
Post by: martijn on October 25, 2019, 03:39:32 PM
Thanks Uwe! Adding "export MKL_ENABLE_INSTRUCTIONS=SSE4.2", at least for version 7.3 on my computer, didn't change anything the egrad calculation ended up hanging inexactly the same place in the calculation. Going back to 7.01, however, allowed me to successfully complete the calculation. Next I'll try the latest 7.4 version.