entry |
Total energy/ Ha |
wall time / s |
LS_SCF? |
1 |
-3499.00767 |
309 |
yes |
2 |
-3499.00768 |
380 |
no |
entry |
Total energy, first geom / Ha |
max. grad of first step |
# geometry steps |
Total energy, optim geom / Ha |
wall time, s |
wall time / geom. step, s |
LS_SCF? |
1 |
-3499.00767 |
0.03493 |
54 |
Did not converge within the requested wall time |
7260 a |
134 |
yes |
2 |
-3499.00769 |
0.03613 |
123 |
-3499.11153 |
4386 |
36 |
no |
entry |
Total energy, first geom / Ha |
max.grad of first step |
# geometry steps |
Total energy, optim geom / Ha |
wall time |
wall time / geom step |
LS_SCF? |
1 |
-3499.11150 |
0.00016 |
1 |
-3499.11153 |
396 |
396 |
no |
2 |
-3499.11147 |
0.00183 |
19 |
Did not converge within the requested wall time |
7260a |
382 |
yes |
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<input-explicit.inp>
Entry |
Total energy/ Ha |
machine |
nodes |
tasks-per-node |
tasks-per-socket |
cpus-per-task |
gpus-per-node |
threads |
wall time |
# SCF steps |
wall
time/ |
Method |
purification method |
EPS_SCF |
dynamic threshold |
1 |
-3499.007666 |
cpu - MPI |
3 |
36 |
- |
- |
- |
- |
309.3 |
8 |
38.7 |
LS_SCF |
sign |
1.0E-07 |
FALSE |
2 |
-3499.00768 |
cpu - MPI |
3 |
36 |
- |
- |
- |
- |
380.0 |
86 |
4.4 |
OT |
- |
1.0E-06 |
- |
3 |
-3499.00769 |
gpu -MPI/OMP |
4 |
4 |
2 |
32 |
4 |
16 |
67.5 |
11 |
6.1 |
LS_SCF |
trs4 |
1.0E-06 |
TRUE |
4 |
-3499.00768 |
gpu -MPI/OMP |
4 |
4 |
2 |
32 |
4 |
16 |
361.7 |
86 |
4.2 |
OT |
- |
1.0E-06 |
- |
Cheers,Thomas
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<input-explicit.inp>