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When Running with: python3 ../../main.py nh3.1det.fcidump nh3.1det.wf 100
I get the following within 10 seconds:
Davidson Failed, fallback to numpy eigh
N_det: 2, E -56.170139747833076
Davidson Failed, fallback to numpy eigh
N_det: 4, E -56.17802529415852
N_det: 8, E -56.18834028429127
N_det: 16, E -56.203293304313775
However, when running with mpirun, system hangs (at least 5min). mpirun -n 8 python3 ../../main.py nh3.1det.fcidump nh3.1det.wf 100
CPU is busy though:
PID USER PR NI VIRT RES SHR S %CPU %MEM TIME+ COMMAND
10633 abenali 20 0 1750856 1.3g 36500 R 100.0 4.1 7:12.84 python3
10635 abenali 20 0 1751112 1.3g 36224 R 100.0 4.3 7:12.86 python3
10636 abenali 20 0 1751112 1.3g 36252 R 100.0 4.2 7:12.38 python3
10637 abenali 20 0 1750856 1.3g 36308 R 100.0 4.2 7:12.77 python3
10638 abenali 20 0 1605704 1.3g 36244 R 100.0 4.1 7:12.83 python3
10639 abenali 20 0 1750856 1.3g 36508 R 100.0 4.2 7:12.82 python3
10640 abenali 20 0 1605448 1.3g 36432 R 100.0 4.1 7:12.49 python3
10634 abenali 20 0 1604936 1.2g 36432 R 99.3 3.7 7:12.84 python3
And then when the calculation is done we get the following:
abenali@abenali:~/Work/src/QuantumEnvelope/data/test$ mpirun -n 8 python3 ../../main.py nh3.1det.fcidump nh3.1det.wf 100
Davidson Failed, fallback to numpy eigh
N_det: 2, E -56.170139747833076
Davidson Failed, fallback to numpy eigh
N_det: 4, E -56.17802529415852
N_det: 8, E -56.18834028429127
N_det: 16, E -56.203293304313775
N_det: 32, E -56.222182516458645
N_det: 64, E -56.24186291203908
N_det: 128, E -56.25848774667865
Davidson Failed, fallback to numpy eigh
N_det: 2, E -56.170139747833076
Davidson Failed, fallback to numpy eigh
N_det: 4, E -56.17802529415852
N_det: 8, E -56.18834028429127
N_det: 16, E -56.203293304313775
N_det: 32, E -56.222182516458645
N_det: 64, E -56.24186291203908
N_det: 128, E -56.25848774667865
Davidson Failed, fallback to numpy eigh
N_det: 2, E -56.170139747833076
Davidson Failed, fallback to numpy eigh
N_det: 4, E -56.17802529415852
N_det: 8, E -56.18834028429127
N_det: 16, E -56.203293304313775
N_det: 32, E -56.222182516458645
N_det: 64, E -56.24186291203908
N_det: 128, E -56.25848774667865
Davidson Failed, fallback to numpy eigh
N_det: 2, E -56.170139747833076
Davidson Failed, fallback to numpy eigh
N_det: 4, E -56.17802529415852
N_det: 8, E -56.18834028429127
N_det: 16, E -56.203293304313775
N_det: 32, E -56.222182516458645
N_det: 64, E -56.24186291203908
N_det: 128, E -56.25848774667865
Davidson Failed, fallback to numpy eigh
N_det: 2, E -56.170139747833076
Davidson Failed, fallback to numpy eigh
N_det: 4, E -56.17802529415852
N_det: 8, E -56.18834028429127
N_det: 16, E -56.203293304313775
N_det: 32, E -56.222182516458645
N_det: 64, E -56.24186291203908
N_det: 128, E -56.25848774667865
Davidson Failed, fallback to numpy eigh
N_det: 2, E -56.170139747833076
Davidson Failed, fallback to numpy eigh
N_det: 4, E -56.17802529415852
N_det: 8, E -56.18834028429127
N_det: 16, E -56.203293304313775
N_det: 32, E -56.222182516458645
N_det: 64, E -56.24186291203908
N_det: 128, E -56.25848774667865
Davidson Failed, fallback to numpy eigh
N_det: 2, E -56.170139747833076
Davidson Failed, fallback to numpy eigh
N_det: 4, E -56.17802529415852
N_det: 8, E -56.18834028429127
N_det: 16, E -56.203293304313775
N_det: 32, E -56.222182516458645
N_det: 64, E -56.24186291203908
N_det: 128, E -56.25848774667865
Davidson Failed, fallback to numpy eigh
N_det: 2, E -56.170139747833076
Davidson Failed, fallback to numpy eigh
N_det: 4, E -56.17802529415852
N_det: 8, E -56.18834028429127
N_det: 16, E -56.203293304313775
N_det: 32, E -56.222182516458645
N_det: 64, E -56.24186291203908
N_det: 128, E -56.25848774667865
As you can see, the print out is just jammed and is not produced at each iteration by the master but all ranks at the same time.
This is obviously from here (main.py):
while len(psi_det) < N_det_target:
E, psi_coef, psi_det = selection_step(comm, lewis, n_ord, psi_coef, psi_det, len(psi_det))
# Update Hamiltonian engine
lewis = Hamiltonian_generator(
comm, E0, d_one_e_integral, d_two_e_integral, psi_det, driven_by=driven_by
)
print(f"N_det: {len(psi_det)}, E {E}")
The text was updated successfully, but these errors were encountered:
When Running with:
python3 ../../main.py nh3.1det.fcidump nh3.1det.wf 100
I get the following within 10 seconds:
However, when running with mpirun, system hangs (at least 5min).
mpirun -n 8 python3 ../../main.py nh3.1det.fcidump nh3.1det.wf 100
CPU is busy though:
And then when the calculation is done we get the following:
As you can see, the print out is just jammed and is not produced at each iteration by the master but all ranks at the same time.
This is obviously from here (main.py):
The text was updated successfully, but these errors were encountered: