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Re: Firefly v. 8.0.0 RC 30 build # 7340 is available for testing

sanya
sanya@photonics.ru


Dear Alex!

I think I found a bug in this build, too. I tried to run CASSCF(7o,8e) on a rather huge system, more than 2500 basis functions. One of my colleagues ran this task (with slightly different active space and without state-averaging) on the OpenMPI version with build 7317. Integral transformation and CASCI took 39 min on 12 cores, and the first iteration of CASSCF orbital update took another 10 min. Then, the task has hung. I used MVAPICH version build 7341 on 8-32 cores. In all cases, the task hang at the words

----- CHOOSING TWO STEPS TRANSFORMATION -----
NUMBER OF WORDS USED      =  135995560
NUMBER OF WORDS AVAILABLE =  199999980

for 2 hours. Then I killed it.

I noticed that in these files, the words

Using 64-bit DGEMM by default

are absent. So, I tried an earlier build (6136), and it was OK (including the line about 64-bit DGEMM), at least, until CASSCF orbital update (the integral transformation and CASCI took 20 min).

I cannot attach the input file here, because it it too large even when archived, but I can send it to you personally.


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