Benchmark / test report
Container name: Singularity.Quantum-ESPRESSO-7.0-intel-2021a.localimage.sif
test script
#!/bin/bash
#SBATCH -N2
#SBATCH --ntasks-per-node=48
#SBATCH -J plcr-qe-cpu-test
PLCR=${PLCR:-/net/pr2/projects/plgrid/plggsoftware/containers}
CONT=${1:-Singularity.Quantum-ESPRESSO-7.0-intel-2021a.localimage.sif}
echo "PLCR test: $SLURM_JOB_NAME"
echo "PLCR jobid: $SLURM_JOBID"
echo "PLCR path: $PLCR"
echo "Test performed on: "`date`
echo "Testing container: $CONT"
SHA=`dd bs=1M if=$PLCR/images/$CONT 2>/dev/null | sha256sum | cut -d' ' -f1`
echo "Container checksum: $SHA"
export I_MPI_PMI_LIBRARY=$PLCR/local/pmi2/libpmi2.so
cd $TMPDIR
wget -q https://raw.githubusercontent.com/QEF/benchmarks/master/AUSURF112/Au.pbe-nd-van.UPF
wget -q https://raw.githubusercontent.com/QEF/benchmarks/master/AUSURF112/ausurf.in
srun --mpi=pmi2 --cpu-bind=cores singularity -s run -B $I_MPI_PMI_LIBRARY -B $PWD:/host_pwd --pwd /host_pwd $PLCR/images/$CONT pw.x -i ausurf.in
RC=$?
grep 'PWSCF :' $SLURM_SUBMIT_DIR/slurm-${SLURM_JOB_ID}.out > result
echo "Test completed, rc=$RC, " $(cat result)
test results
PLCR test: plcr-qe-cpu-test
PLCR jobid: 326402
PLCR path: /net/pr2/projects/plgrid/plggsoftware/containers
Test performed on: Tue Mar 22 14:37:07 CET 2022
Testing container: Singularity.Quantum-ESPRESSO-7.0-intel-2021a.localimage.sif
Container checksum: f170417db02844b5cd7816a702b40509c851f6ea33511d63400fe0039874b06b
Program PWSCF v.7.0 starts on 22Mar2022 at 14:37:28
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI & OpenMP), running on 96 processor cores
Number of MPI processes: 96
Threads/MPI process: 1
MPI processes distributed on 2 nodes
R & G space division: proc/nbgrp/npool/nimage = 96
171162 MiB available memory on the printing compute node when the environment starts
Reading input from ausurf.in
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 4
Subspace diagonalization in iterative solution of the eigenvalue problem:
one sub-group per band group will be used
scalapack distributed-memory algorithm (size of sub-group: 9* 9 procs)
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 123 61 16 22481 7943 1040
Max 124 62 17 22488 7962 1054
Sum 11837 5915 1537 2158381 763307 100747
Using Slab Decomposition
Title:
DEISA pw benchmark
bravais-lattice index = 8
lattice parameter (alat) = 38.7583 a.u.
unit-cell volume = 45191.4962 (a.u.)^3
number of atoms/cell = 112
number of atomic types = 1
number of electrons = 1232.00
number of Kohn-Sham states= 800
kinetic-energy cutoff = 25.0000 Ry
charge density cutoff = 200.0000 Ry
scf convergence threshold = 1.0E-06
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation= SLA PW PBE PBE
( 1 4 3 4 0 0 0)
celldm(1)= 38.758300 celldm(2)= 0.494393 celldm(3)= 1.569966
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 0.494393 0.000000 )
a(3) = ( 0.000000 0.000000 1.569966 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.000000 0.000000 )
b(2) = ( 0.000000 2.022682 0.000000 )
b(3) = ( 0.000000 0.000000 0.636956 )
PseudoPot. # 1 for Au read from file:
./Au.pbe-nd-van.UPF
MD5 check sum: deb5c07af10777505a79e28f5b4b4115
Pseudo is Ultrasoft + core correction, Zval = 11.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 985 points, 3 beta functions with:
l(1) = 1
l(2) = 2
l(3) = 2
Q(r) pseudized with 8 coefficients, rinner = 1.100 1.100 1.100
1.100 1.100
atomic species valence mass pseudopotential
AU 11.00 196.96000 Au( 1.00)
No symmetry found
Cartesian axes
site n. atom positions (alat units)
1 AU tau( 1) = ( 1.4278394 1.9784974 0.3497317 )
2 AU tau( 2) = ( 1.4278394 1.7313986 0.3497317 )
3 AU tau( 3) = ( 1.5706478 1.9784974 0.3497317 )
4 AU tau( 4) = ( 1.5706478 1.7313986 0.3497317 )
5 AU tau( 5) = ( 1.7134072 1.9784974 0.3497317 )
6 AU tau( 6) = ( 1.7134072 1.7313986 0.3497317 )
7 AU tau( 7) = ( 1.8562156 1.9784974 0.3497317 )
8 AU tau( 8) = ( 1.8562156 1.7313986 0.3497317 )
9 AU tau( 9) = ( 1.9989753 1.9784974 0.3497317 )
10 AU tau( 10) = ( 1.9989753 1.7313986 0.3497317 )
11 AU tau( 11) = ( 2.1417836 1.9784974 0.3497317 )
12 AU tau( 12) = ( 2.1417836 1.7313986 0.3497317 )
13 AU tau( 13) = ( 2.2845431 1.9784974 0.3497317 )
14 AU tau( 14) = ( 2.2845431 1.7313986 0.3497317 )
15 AU tau( 15) = ( 1.4278394 2.0609450 0.2331545 )
16 AU tau( 16) = ( 1.4278394 1.8138461 0.2331545 )
17 AU tau( 17) = ( 1.5706478 2.0609450 0.2331545 )
18 AU tau( 18) = ( 1.5706478 1.8138461 0.2331545 )
19 AU tau( 19) = ( 1.7134072 2.0609450 0.2331545 )
20 AU tau( 20) = ( 1.7134072 1.8138461 0.2331545 )
21 AU tau( 21) = ( 1.8562156 2.0609450 0.2331545 )
22 AU tau( 22) = ( 1.8562156 1.8138461 0.2331545 )
23 AU tau( 23) = ( 1.9989753 2.0609450 0.2331545 )
24 AU tau( 24) = ( 1.9989753 1.8138461 0.2331545 )
25 AU tau( 25) = ( 2.1417836 2.0609450 0.2331545 )
26 AU tau( 26) = ( 2.1417836 1.8138461 0.2331545 )
27 AU tau( 27) = ( 2.2845431 2.0609450 0.2331545 )
28 AU tau( 28) = ( 2.2845431 1.8138461 0.2331545 )
29 AU tau( 29) = ( 1.4992193 2.1021445 0.3497317 )
30 AU tau( 30) = ( 1.4992193 1.8550455 0.3497317 )
31 AU tau( 31) = ( 1.6420276 2.1021445 0.3497317 )
32 AU tau( 32) = ( 1.6420276 1.8550455 0.3497317 )
33 AU tau( 33) = ( 1.7847871 2.1021445 0.3497317 )
34 AU tau( 34) = ( 1.7847871 1.8550455 0.3497317 )
35 AU tau( 35) = ( 1.9275954 2.1021445 0.3497317 )
36 AU tau( 36) = ( 1.9275954 1.8550455 0.3497317 )
37 AU tau( 37) = ( 2.0704038 2.1021445 0.3497317 )
38 AU tau( 38) = ( 2.0704038 1.8550455 0.3497317 )
39 AU tau( 39) = ( 2.2131632 2.1021445 0.3497317 )
40 AU tau( 40) = ( 2.2131632 1.8550455 0.3497317 )
41 AU tau( 41) = ( 2.3559716 2.1021445 0.3497317 )
42 AU tau( 42) = ( 2.3559716 1.8550455 0.3497317 )
43 AU tau( 43) = ( 1.4992193 1.6901992 0.2331545 )
44 AU tau( 44) = ( 1.4992193 1.9374930 0.2331545 )
45 AU tau( 45) = ( 1.6420276 1.6901992 0.2331545 )
46 AU tau( 46) = ( 1.6420276 1.9374930 0.2331545 )
47 AU tau( 47) = ( 1.7847871 1.6901992 0.2331545 )
48 AU tau( 48) = ( 1.7847871 1.9374930 0.2331545 )
49 AU tau( 49) = ( 1.9275954 1.6901992 0.2331545 )
50 AU tau( 50) = ( 1.9275954 1.9374930 0.2331545 )
51 AU tau( 51) = ( 2.0704038 1.6901992 0.2331545 )
52 AU tau( 52) = ( 2.0704038 1.9374930 0.2331545 )
53 AU tau( 53) = ( 2.2131632 1.6901992 0.2331545 )
54 AU tau( 54) = ( 2.2131632 1.9374930 0.2331545 )
55 AU tau( 55) = ( 2.3559716 1.6901992 0.2331545 )
56 AU tau( 56) = ( 2.3559716 1.9374930 0.2331545 )
57 AU tau( 57) = ( 1.4278394 1.9784974 0.0000000 )
58 AU tau( 58) = ( 1.4278394 1.7313986 0.0000000 )
59 AU tau( 59) = ( 1.5706478 1.9784974 0.0000000 )
60 AU tau( 60) = ( 1.5706478 1.7313986 0.0000000 )
61 AU tau( 61) = ( 1.7134072 1.9784974 0.0000000 )
62 AU tau( 62) = ( 1.7134072 1.7313986 0.0000000 )
63 AU tau( 63) = ( 1.8562156 1.9784974 0.0000000 )
64 AU tau( 64) = ( 1.8562156 1.7313986 0.0000000 )
65 AU tau( 65) = ( 1.9989753 1.9784974 0.0000000 )
66 AU tau( 66) = ( 1.9989753 1.7313986 0.0000000 )
67 AU tau( 67) = ( 2.1417836 1.9784974 0.0000000 )
68 AU tau( 68) = ( 2.1417836 1.7313986 0.0000000 )
69 AU tau( 69) = ( 2.2845431 1.9784974 0.0000000 )
70 AU tau( 70) = ( 2.2845431 1.7313986 0.0000000 )
71 AU tau( 71) = ( 1.4992193 2.0196968 0.1165772 )
72 AU tau( 72) = ( 1.4992193 1.7725979 0.1165772 )
73 AU tau( 73) = ( 1.6420276 2.0196968 0.1165772 )
74 AU tau( 74) = ( 1.6420276 1.7725979 0.1165772 )
75 AU tau( 75) = ( 1.7847871 2.0196968 0.1165772 )
76 AU tau( 76) = ( 1.7847871 1.7725979 0.1165772 )
77 AU tau( 77) = ( 1.9275954 2.0196968 0.1165772 )
78 AU tau( 78) = ( 1.9275954 1.7725979 0.1165772 )
79 AU tau( 79) = ( 2.0704038 2.0196968 0.1165772 )
80 AU tau( 80) = ( 2.0704038 1.7725979 0.1165772 )
81 AU tau( 81) = ( 2.2131632 2.0196968 0.1165772 )
82 AU tau( 82) = ( 2.2131632 1.7725979 0.1165772 )
83 AU tau( 83) = ( 2.3559716 2.0196968 0.1165772 )
84 AU tau( 84) = ( 2.3559716 1.7725979 0.1165772 )
85 AU tau( 85) = ( 1.4278394 2.1433437 0.1165772 )
86 AU tau( 86) = ( 1.4278394 1.8962937 0.1165772 )
87 AU tau( 87) = ( 1.5706478 2.1433437 0.1165772 )
88 AU tau( 88) = ( 1.5706478 1.8962937 0.1165772 )
89 AU tau( 89) = ( 1.7134072 2.1433437 0.1165772 )
90 AU tau( 90) = ( 1.7134072 1.8962937 0.1165772 )
91 AU tau( 91) = ( 1.8562156 2.1433437 0.1165772 )
92 AU tau( 92) = ( 1.8562156 1.8962937 0.1165772 )
93 AU tau( 93) = ( 1.9989753 2.1433437 0.1165772 )
94 AU tau( 94) = ( 1.9989753 1.8962937 0.1165772 )
95 AU tau( 95) = ( 2.1417836 2.1433437 0.1165772 )
96 AU tau( 96) = ( 2.1417836 1.8962937 0.1165772 )
97 AU tau( 97) = ( 2.2845431 2.1433437 0.1165772 )
98 AU tau( 98) = ( 2.2845431 1.8962937 0.1165772 )
99 AU tau( 99) = ( 1.4992193 2.1021445 0.0000000 )
100 AU tau( 100) = ( 1.4992193 1.8550455 0.0000000 )
101 AU tau( 101) = ( 1.6420276 2.1021445 0.0000000 )
102 AU tau( 102) = ( 1.6420276 1.8550455 0.0000000 )
103 AU tau( 103) = ( 1.7847871 2.1021445 0.0000000 )
104 AU tau( 104) = ( 1.7847871 1.8550455 0.0000000 )
105 AU tau( 105) = ( 1.9275954 2.1021445 0.0000000 )
106 AU tau( 106) = ( 1.9275954 1.8550455 0.0000000 )
107 AU tau( 107) = ( 2.0704038 2.1021445 0.0000000 )
108 AU tau( 108) = ( 2.0704038 1.8550455 0.0000000 )
109 AU tau( 109) = ( 2.2131632 2.1021445 0.0000000 )
110 AU tau( 110) = ( 2.2131632 1.8550455 0.0000000 )
111 AU tau( 111) = ( 2.3559716 2.1021445 0.0000000 )
112 AU tau( 112) = ( 2.3559716 1.8550455 0.0000000 )
number of k points= 2 Marzari-Vanderbilt smearing, width (Ry)= 0.0500
cart. coord. in units 2pi/alat
k( 1) = ( 0.2500000 0.5056706 0.0000000), wk = 1.0000000
k( 2) = ( -0.2500000 0.5056706 0.0000000), wk = 1.0000000
Dense grid: 2158381 G-vectors FFT dimensions: ( 180, 90, 288)
Smooth grid: 763307 G-vectors FFT dimensions: ( 125, 64, 200)
Estimated max dynamical RAM per process > 222.70 MB
Estimated total dynamical RAM > 20.88 GB
Initial potential from superposition of free atoms
starting charge 1230.6995, renormalised to 1232.0000
negative rho (up, down): 3.043E+00 0.000E+00
Starting wfcs are 1008 randomized atomic wfcs
total cpu time spent up to now is 6.1 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 4.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 4.37E-04, avg # of iterations = 20.0
negative rho (up, down): 2.988E+00 0.000E+00
total cpu time spent up to now is 41.0 secs
total energy = -11423.40875555 Ry
estimated scf accuracy < 6.44030010 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.23E-04, avg # of iterations = 16.5
negative rho (up, down): 2.989E+00 0.000E+00
total cpu time spent up to now is 68.6 secs
total energy = -11408.15352276 Ry
estimated scf accuracy < 197.53786123 Ry
End of self-consistent calculation
convergence NOT achieved after 2 iterations: stopping
Writing config to output data dir ./ausurf.save/
init_run : 5.30s CPU 5.74s WALL ( 1 calls)
electrons : 61.57s CPU 62.48s WALL ( 1 calls)
Called by init_run:
wfcinit : 4.07s CPU 4.28s WALL ( 1 calls)
potinit : 0.13s CPU 0.18s WALL ( 1 calls)
hinit0 : 0.23s CPU 0.32s WALL ( 1 calls)
Called by electrons:
c_bands : 57.94s CPU 58.64s WALL ( 3 calls)
sum_band : 3.41s CPU 3.54s WALL ( 3 calls)
v_of_rho : 0.10s CPU 0.11s WALL ( 3 calls)
newd : 0.20s CPU 0.32s WALL ( 3 calls)
mix_rho : 0.01s CPU 0.01s WALL ( 3 calls)
Called by c_bands:
init_us_2 : 0.17s CPU 0.18s WALL ( 14 calls)
init_us_2:cp : 0.17s CPU 0.18s WALL ( 14 calls)
cegterg : 57.45s CPU 58.12s WALL ( 7 calls)
Called by *egterg:
cdiaghg : 14.21s CPU 14.35s WALL ( 85 calls)
h_psi : 22.26s CPU 22.58s WALL ( 90 calls)
s_psi : 3.86s CPU 3.95s WALL ( 90 calls)
g_psi : 0.07s CPU 0.07s WALL ( 81 calls)
Called by h_psi:
h_psi:calbec : 4.88s CPU 4.94s WALL ( 90 calls)
vloc_psi : 13.26s CPU 13.38s WALL ( 90 calls)
add_vuspsi : 3.96s CPU 4.07s WALL ( 90 calls)
General routines
calbec : 6.08s CPU 6.15s WALL ( 96 calls)
fft : 0.11s CPU 0.16s WALL ( 40 calls)
ffts : 0.01s CPU 0.04s WALL ( 6 calls)
fftw : 14.24s CPU 14.37s WALL ( 40968 calls)
interpolate : 0.01s CPU 0.05s WALL ( 3 calls)
davcio : 0.00s CPU 0.00s WALL ( 4 calls)
Parallel routines
PWSCF : 1m 7.10s CPU 1m 8.79s WALL
This run was terminated on: 14:38:36 22Mar2022
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
Test completed, rc=0, PWSCF : 1m 7.10s CPU 1m 8.79s WALL