Hello!

I’m running a simple SAPT calculation with almost everything in default settings. The run is submitted to a cluster via slurm, and I’ve specified that the number of cores to be used is one (double checked this). Still, when I look at the timings in `timer.dat`

, I see that user times are longer than wall times. How is this possible?

Also, the node I performed the calculation on is configured to run one thread per core, so no hyperthreading here. Here’s the relevant part of the `timer.dat`

file:

```
Wall Time: 3990.65 seconds
JK: (A|Q)^-1 : 20.783u 6.917s 12.704w 1 calls
JK: (A|mn) : 77.533u 2.317s 48.031w 2 calls
JK: (Q|mn) : 117.083u 3.833s 72.725w 2 calls
JK: (Q|mn) Write : 0.100u 6.717s 4.092w 2 calls
HF: Form H : 0.050u 0.083s 0.388w 3 calls
HF: Form S/X : 1.067u 0.067s 0.701w 3 calls
HF: Guess : 0.983u 0.033s 0.598w 3 calls
SAD Guess : 0.917u 0.017s 0.567w 3 calls
HF: Form G : 3188.617u 489.933s 2214.782w 48 calls
JK: D : 0.200u 0.017s 0.152w 48 calls
JK: USO2AO : 0.167u 0.017s 0.084w 48 calls
JK: JK : 3187.983u 489.717s 2214.219w 48 calls
JK: (Q|mn) Read : 1.633u 166.800s 103.652w 96 calls
JK: J : 91.767u 1.150s 55.863w 96 calls
JK: J1 : 43.967u 0.567s 26.807w 96 calls
JK: J2 : 46.950u 0.567s 28.589w 96 calls
JK: K : 3035.233u 46.900s 1853.677w 96 calls
JK: K1 : 2686.367u 41.767s 1640.748w 96 calls
JK: K2 : 348.750u 5.067s 212.810w 96 calls
JK: AO2USO : 0.000u 0.000s 0.000w 48 calls
HF: Form F : 0.250u 0.133s 0.171w 48 calls
HF: DIIS : 6.467u 2.100s 5.135w 48 calls
DIISManager::add_entry : 0.217u 0.317s 0.313w 45 calls
DIISManager::extrapolate : 0.550u 1.567s 1.274w 42 calls
bMatrix setup : 0.200u 0.967s 0.690w 42 calls
bMatrix pseudoinverse : 0.000u 0.000s 0.005w 42 calls
New vector : 0.350u 0.600s 0.578w 42 calls
HF: Form C : 18.450u 0.133s 11.200w 48 calls
HF: Form D : 0.233u 0.000s 0.132w 48 calls
DF Integrals : 483.633u 59.067s 326.559w 1 calls
W Integrals : 0.617u 2.350s 1.788w 1 calls
Elst10 : 0.000u 0.000s 0.000w 1 calls
Exch10 : 0.583u 0.733s 0.800w 1 calls
Exch10 S^2 : 0.333u 0.700s 0.621w 1 calls
Ind20 : 430.267u 334.433s 459.926w 1 calls
Exch-Ind20 : 6.417u 10.017s 9.882w 1 calls
Exch-Disp20 N^5 : 599.167u 64.983s 399.453w 1 calls
Exch-Disp20 N^4 : 573.467u 71.383s 387.825w 1 calls
-----------------------------------------------------------
JK: (A|Q)^-1 : 20.783u 6.917s 12.704w 1 calls
JK: (A|mn) : 77.533u 2.317s 48.031w 2 calls
JK: (Q|mn) : 117.083u 3.833s 72.725w 2 calls
JK: (Q|mn) Write : 0.100u 6.717s 4.092w 2 calls
HF: Form H : 0.050u 0.083s 0.388w 3 calls
HF: Form S/X : 1.067u 0.067s 0.701w 3 calls
HF: Guess : 0.983u 0.033s 0.598w 3 calls
| SAD Guess : 0.917u 0.017s 0.567w 3 calls
HF: Form G : 3188.617u 489.933s 2214.782w 48 calls
| JK: D : 0.200u 0.017s 0.152w 48 calls
| JK: USO2AO : 0.167u 0.017s 0.084w 48 calls
| JK: JK : 3187.983u 489.717s 2214.219w 48 calls
| | JK: (Q|mn) Read : 1.633u 166.800s 103.652w 96 calls
| | JK: J : 91.767u 1.150s 55.863w 96 calls
| | | JK: J1 : 43.967u 0.567s 26.807w 96 calls
| | | JK: J2 : 46.950u 0.567s 28.589w 96 calls
| | JK: K : 3035.233u 46.900s 1853.677w 96 calls
| | | JK: K1 : 2686.367u 41.767s 1640.748w 96 calls
| | | JK: K2 : 348.750u 5.067s 212.810w 96 calls
| JK: AO2USO : 0.000u 0.000s 0.000w 48 calls
HF: Form F : 0.250u 0.133s 0.171w 48 calls
HF: DIIS : 6.467u 2.100s 5.135w 48 calls
| DIISManager::add_entry : 0.217u 0.317s 0.313w 45 calls
| DIISManager::extrapolate : 0.550u 1.567s 1.274w 42 calls
| | bMatrix setup : 0.200u 0.967s 0.690w 42 calls
| | bMatrix pseudoinverse : 0.000u 0.000s 0.005w 42 calls
| | New vector : 0.350u 0.600s 0.578w 42 calls
HF: Form C : 18.450u 0.133s 11.200w 48 calls
HF: Form D : 0.233u 0.000s 0.132w 48 calls
DF Integrals : 483.633u 59.067s 326.559w 1 calls
W Integrals : 0.617u 2.350s 1.788w 1 calls
Elst10 : 0.000u 0.000s 0.000w 1 calls
Exch10 : 0.583u 0.733s 0.800w 1 calls
Exch10 S^2 : 0.333u 0.700s 0.621w 1 calls
Ind20 : 430.267u 334.433s 459.926w 1 calls
Exch-Ind20 : 6.417u 10.017s 9.882w 1 calls
Exch-Disp20 N^5 : 599.167u 64.983s 399.453w 1 calls
Exch-Disp20 N^4 : 573.467u 71.383s 387.825w 1 calls
***********************************************************
```

Thanks for your help.