Benchmark / test report
Container name: Singularity.CP2K-9.1-intel-2021a.localimage.sif
test script
#!/bin/bash
#SBATCH -N2
#SBATCH --ntasks-per-node=48
#SBATCH -J plcr-cp2k-cpu-test
PLCR=${PLCR:-/net/pr2/projects/plgrid/plggsoftware/containers}
CONT=${1:-Singularity.CP2K-9.1-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://github.com/cp2k/cp2k/archive/refs/tags/v9.1.0.tar.gz
tar xf v9.1.0.tar.gz cp2k-9.1.0/benchmarks/QS
cd cp2k-9.1.0/benchmarks/QS
srun --mpi=pmi2 --cpu-bind=cores singularity -s run -B $I_MPI_PMI_LIBRARY -B $PWD:/host_pwd --pwd /host_pwd $PLCR/images/$CONT cp2k.popt H2O-256.inp
RC=$?
grep CP2K$SLURM_SUBMIT_DIR/slurm-${SLURM_JOB_ID}.out | tail -n 1 | awk '{print $7s}' > result
echo "Test completed, rc=$RC, " $(cat result)
test results
PLCR test: plcr-cp2k-cpu-test
PLCR jobid: 346700
PLCR path: /net/pr2/projects/plgrid/plggsoftware/containers
Test performed on: Fri Apr 1 14:35:55 CEST 2022
Testing container: Singularity.CP2K-9.1-intel-2021a.localimage.sif
Container checksum: 8c7a7d65cf79e87d475b9dd8b4d61d968781f0470e21fae07c4ff564999889fe
DBCSR| CPU Multiplication driver XSMM
DBCSR| Multrec recursion limit 512
DBCSR| Multiplication stack size 1000
DBCSR| Maximum elements for images UNLIMITED
DBCSR| Multiplicative factor virtual images 1
DBCSR| Use multiplication densification T
DBCSR| Multiplication size stacks 3
DBCSR| Use memory pool for CPU allocation F
DBCSR| Number of 3D layers SINGLE
DBCSR| Use MPI memory allocation F
DBCSR| Use RMA algorithm F
DBCSR| Use Communication thread T
DBCSR| Communication thread load 87
DBCSR| MPI: My node id 0
DBCSR| MPI: Number of nodes 96
DBCSR| OMP: Current number of threads 1
DBCSR| OMP: Max number of threads 1
DBCSR| Split modifier for TAS multiplication algorithm 1.0E+00
**** **** ****** ** PROGRAM STARTED AT 2022-04-01 14:36:34.797
***** ** *** *** ** PROGRAM STARTED ON ac0785
** **** ****** PROGRAM STARTED BY plgczuchr
***** ** ** ** ** PROGRAM PROCESS ID 530285
**** ** ******* ** PROGRAM STARTED IN /host_pwd
CP2K| version string: CP2K version 9.1
CP2K| source code revision number: git:d8d7100
CP2K| cp2kflags: omp libint fftw3 libxc parallel mpi3 scalapack xsmm plumed2
CP2K| is freely available from https://www.cp2k.org/
CP2K| Program compiled at Thu Feb 17 16:18:48 CET 2022
CP2K| Program compiled on builder01.ares.cyfronet.pl
CP2K| Program compiled for Linux-x86-64-intel
CP2K| Data directory path /app/software/CP2K/9.1-intel-2021a/data
CP2K| Input file name H2O-256.inp
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name GTH_BASIS_SETS
GLOBAL| Potential file name POTENTIAL
GLOBAL| MM Potential file name MM_POTENTIAL
GLOBAL| Coordinate file name __STD_INPUT__
GLOBAL| Method name CP2K
GLOBAL| Project name H2O-256
GLOBAL| Run type MD
GLOBAL| FFT library FFTW3
GLOBAL| Diagonalization library ScaLAPACK
GLOBAL| Orthonormality check for eigenvectors DISABLED
GLOBAL| Matrix multiplication library ScaLAPACK
GLOBAL| All-to-all communication in single precision F
GLOBAL| FFTs using library dependent lengths F
GLOBAL| Grid backend AUTO
GLOBAL| Global print level LOW
GLOBAL| MPI I/O enabled T
GLOBAL| Total number of message passing processes 96
GLOBAL| Number of threads for this process 1
GLOBAL| This output is from process 0
GLOBAL| Stack size for threads created by OpenMP (OMP_STACKSIZE) default
GLOBAL| CPU model name Intel(R) Xeon(R) Platinum 8268 CPU @ 2.90GHz
GLOBAL| CPUID 1003
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 196525820 196525820 196525824 196525822
MEMORY| MemFree 153365912 153280768 153365912 153323340
MEMORY| Buffers 5993036 5993036 5998672 5995854
MEMORY| Cached 24246884 24212216 24246884 24229550
MEMORY| Slab 2399508 2334416 2399508 2366962
MEMORY| SReclaimable 907252 882244 907252 894748
MEMORY| MemLikelyFree 184513084 184373900 184513084 184443492
GENERATE| Preliminary Number of Bonds generated: 0
GENERATE| Achieved consistency in connectivity generation.
*******************************************************************************
*******************************************************************************
** **
** ##### ## ## **
** ## ## ## ## ## **
** ## ## ## ###### **
** ## ## ## ## ## ##### ## ## #### ## ##### ##### **
** ## ## ## ## ## ## ## ## ## ## ## ## ## ## **
** ## ## ## ## ## ## ## #### ### ## ###### ###### **
** ## ### ## ## ## ## ## ## ## ## ## ## **
** ####### ##### ## ##### ## ## #### ## ##### ## **
** ## ## **
** **
** ... make the atoms dance **
** **
** Copyright (C) by CP2K developers group (2000-2021) **
** J. Chem. Phys. 152, 194103 (2020) **
** **
*******************************************************************************
TOTAL NUMBERS AND MAXIMUM NUMBERS
Total number of - Atomic kinds: 2
- Atoms: 768
- Shell sets: 1536
- Shells: 4608
- Primitive Cartesian functions: 5376
- Cartesian basis functions: 10752
- Spherical basis functions: 10240
Maximum angular momentum of- Orbital basis functions: 2
- Local part of the GTH pseudopotential: 2
- Non-local part of the GTH pseudopotential: 0
SCF PARAMETERS Density guess: ATOMIC
--------------------------------------------------------
max_scf: 50
max_scf_history: 0
max_diis: 4
--------------------------------------------------------
eps_scf: 1.00E-05
eps_scf_history: 0.00E+00
eps_diis: 1.00E-01
eps_eigval: 1.00E-05
--------------------------------------------------------
level_shift [a.u.]: 0.00
--------------------------------------------------------
No outer SCF
MD_PAR| Molecular dynamics protocol (MD input parameters)
MD_PAR| Ensemble type NVE
MD_PAR| Number of time steps 10
MD_PAR| Time step [fs] 0.500000
MD_PAR| Temperature [K] 300.000000
MD_PAR| Temperature tolerance [K] 0.000000
MD_PAR| Print MD information every 1 step(s)
MD_PAR| File type Print frequency [steps] File names
MD_PAR| Coordinates 1 H2O-256-pos-1.xyz
MD_PAR| Velocities 1 H2O-256-vel-1.xyz
MD_PAR| Energies 1 H2O-256-1.ener
MD_PAR| Dump 20 H2O-256-1.restart
ROT| Rotational analysis information
ROT| Principal axes and moments of inertia [a.u.]
ROT| 1 2 3
ROT| Eigenvalues 1.90183434164E+09 1.92232498703E+09 1.97526716067E+09
ROT| x 0.083303952981 -0.910013404219 0.406123202438
ROT| y 0.938537253904 0.208637346754 0.274987782590
ROT| z -0.334975035566 0.358254185852 0.871461797136
ROT| Number of rotovibrational vectors 6
DOF| Calculation of degrees of freedom
DOF| Number of atoms 768
DOF| Number of intramolecular constraints 0
DOF| Number of intermolecular constraints 0
DOF| Invariants (translations + rotations) 3
DOF| Degrees of freedom 2301
DOF| Restraints information
DOF| Number of intramolecular restraints 0
DOF| Number of intermolecular restraints 0
MD_VEL| Velocities initialization
MD_VEL| Initial temperature [K] 300.000000
MD_VEL| COM velocity -0.0000000000 0.0000000000 0.0000000000
Number of electrons: 2048
Number of occupied orbitals: 1024
Number of molecular orbitals: 1024
Number of orbital functions: 10240
Number of independent orbital functions: 10240
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 2.6 0.00659818 -4240.4628944206 -4.24E+03
2 OT DIIS 0.15E+00 1.4 0.00436857 -4294.0959844576 -5.36E+01
3 OT DIIS 0.15E+00 1.4 0.00339230 -4328.2406241150 -3.41E+01
4 OT DIIS 0.15E+00 1.4 0.00261110 -4346.1476826975 -1.79E+01
5 OT DIIS 0.15E+00 1.4 0.00187372 -4363.4180981678 -1.73E+01
6 OT DIIS 0.15E+00 1.4 0.00146529 -4374.8645554171 -1.14E+01
7 OT DIIS 0.15E+00 1.4 0.00113319 -4383.9307180874 -9.07E+00
8 OT DIIS 0.15E+00 1.4 0.00087803 -4390.2031646565 -6.27E+00
9 OT DIIS 0.15E+00 1.4 0.00068891 -4394.3786502431 -4.18E+00
10 OT DIIS 0.15E+00 1.3 0.00054026 -4397.2255497741 -2.85E+00
11 OT DIIS 0.15E+00 1.3 0.00043682 -4399.1371369123 -1.91E+00
12 OT DIIS 0.15E+00 1.4 0.00035756 -4400.3373280898 -1.20E+00
13 OT DIIS 0.15E+00 1.4 0.00032467 -4401.0508517510 -7.14E-01
14 OT DIIS 0.15E+00 1.4 0.00026896 -4401.6943643218 -6.44E-01
15 OT DIIS 0.15E+00 2.0 0.00022933 -4402.2214678920 -5.27E-01
16 OT DIIS 0.15E+00 1.3 0.00019872 -4402.6226029828 -4.01E-01
17 OT DIIS 0.15E+00 1.3 0.00017335 -4402.9368257214 -3.14E-01
18 OT DIIS 0.15E+00 1.3 0.00014372 -4403.2251002618 -2.88E-01
19 OT DIIS 0.15E+00 1.4 0.00012689 -4403.3711193761 -1.46E-01
20 OT DIIS 0.15E+00 1.4 0.00009929 -4403.5496584922 -1.79E-01
21 OT DIIS 0.15E+00 1.4 0.00008567 -4403.6173214938 -6.77E-02
22 OT DIIS 0.15E+00 1.4 0.00007198 -4403.6862605757 -6.89E-02
23 OT DIIS 0.15E+00 1.4 0.00006477 -4403.7275509932 -4.13E-02
24 OT DIIS 0.15E+00 1.4 0.00005740 -4403.7588114623 -3.13E-02
25 OT DIIS 0.15E+00 1.3 0.00005341 -4403.7801923730 -2.14E-02
26 OT DIIS 0.15E+00 1.4 0.00004886 -4403.8049251318 -2.47E-02
27 OT DIIS 0.15E+00 1.4 0.00004667 -4403.8235452906 -1.86E-02
28 OT DIIS 0.15E+00 1.3 0.00004610 -4403.8342045275 -1.07E-02
29 OT SD 0.15E+00 1.3 0.00004634 -4403.8394796804 -5.28E-03
30 OT SD 0.15E+00 1.3 0.00004662 -4403.8428667474 -3.39E-03
31 OT SD 0.15E+00 1.3 0.00004694 -4403.8462961355 -3.43E-03
32 OT SD 0.15E+00 1.4 0.00004731 -4403.8497754052 -3.48E-03
33 OT SD 0.15E+00 1.3 0.00004772 -4403.8533108817 -3.54E-03
34 OT SD 0.15E+00 1.6 0.00004815 -4403.8569081828 -3.60E-03
35 OT SD 0.15E+00 1.3 0.00004862 -4403.8605724182 -3.66E-03
36 OT SD 0.15E+00 1.9 0.00004910 -4403.8643082727 -3.74E-03
37 OT SD 0.15E+00 1.5 0.00004961 -4403.8681200402 -3.81E-03
38 OT SD 0.15E+00 1.3 0.00005014 -4403.8720116351 -3.89E-03
39 OT DIIS 0.15E+00 1.4 0.00005068 -4403.8759865917 -3.97E-03
40 OT SD 0.15E+00 1.3 0.00010892 -4403.8725987989 3.39E-03
41 OT SD 0.15E+00 1.3 0.00008558 -4403.8888582015 -1.63E-02
42 OT SD 0.15E+00 1.4 0.00007607 -4403.8996414877 -1.08E-02
43 OT SD 0.15E+00 1.4 0.00007146 -4403.9084231655 -8.78E-03
44 OT SD 0.15E+00 1.4 0.00006914 -4403.9163029060 -7.88E-03
45 OT SD 0.15E+00 1.4 0.00006794 -4403.9237448593 -7.44E-03
46 OT DIIS 0.15E+00 1.3 0.00006732 -4403.9309656726 -7.22E-03
47 OT SD 0.15E+00 1.4 0.00006975 -4403.9889550930 -5.80E-02
48 OT SD 0.15E+00 1.4 0.00006857 -4403.9965321942 -7.58E-03
49 OT DIIS 0.15E+00 1.3 0.00006782 -4404.0038821346 -7.35E-03
50 OT SD 0.15E+00 1.4 0.00012171 -4404.0002018905 3.68E-03
Leaving inner SCF loop after reaching 50 steps.
Electronic density on regular grids: -2048.0000002838 -0.0000002838
Core density on regular grids: 2047.9999999924 -0.0000000076
Total charge density on r-space grids: -0.0000002915
Total charge density g-space grids: -0.0000002915
Overlap energy of the core charge distribution: 0.00002250401242
Self energy of the core charge distribution: -11221.21997975419799
Core Hamiltonian energy: 3302.69282110188760
Hartree energy: 4580.11264575097266
Exchange-correlation energy: -1065.58571149320687
Total energy: -4404.00020189053157
*** WARNING in qs_scf.F:598 :: SCF run NOT converged ***
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4404.021057562559690
MD_INI| MD initialization
MD_INI| Potential energy [hartree] -0.440402105756E+04
MD_INI| Kinetic energy [hartree] 0.109302631574E+01
MD_INI| Temperature [K] 300.000000
MD_INI| Cell volume [bohr^3] 5.186113036445E+04
MD_INI| Cell volume [ang^3] 7.685026538904E+03
MD_INI| Cell lengths [bohr] 3.72918555E+01 3.72918555E+01 3.72918555E+01
MD_INI| Cell lengths [ang] 1.97340000E+01 1.97340000E+01 1.97340000E+01
MD_INI| Cell angles [deg] 9.00000000E+01 9.00000000E+01 9.00000000E+01
Number of electrons: 2048
Number of occupied orbitals: 1024
Number of molecular orbitals: 1024
Number of orbital functions: 10240
Number of independent orbital functions: 10240
Extrapolation method: PS Nth order
Extrapolation order: 0
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 2.3 0.00018275 -4404.0348253068 -4.40E+03
2 OT DIIS 0.15E+00 1.3 0.00014385 -4404.0807719844 -4.59E-02
3 OT DIIS 0.15E+00 1.3 0.00011195 -4404.1376569956 -5.69E-02
4 OT DIIS 0.15E+00 1.3 0.00009497 -4404.1837154981 -4.61E-02
5 OT DIIS 0.15E+00 1.3 0.00007382 -4404.2395905718 -5.59E-02
6 OT DIIS 0.15E+00 2.1 0.00005306 -4404.2807492802 -4.12E-02
7 OT DIIS 0.15E+00 1.3 0.00003372 -4404.3041221251 -2.34E-02
8 OT DIIS 0.15E+00 1.4 0.00002122 -4404.3129980151 -8.88E-03
9 OT DIIS 0.15E+00 1.3 0.00001478 -4404.3154773320 -2.48E-03
10 OT DIIS 0.15E+00 1.3 0.00001037 -4404.3166554973 -1.18E-03
11 OT DIIS 0.15E+00 1.4 0.00000725 -4404.3172262645 -5.71E-04
*** SCF run converged in 11 steps ***
Electronic density on regular grids: -2047.9999993858 0.0000006142
Core density on regular grids: 2047.9999999911 -0.0000000089
Total charge density on r-space grids: 0.0000006054
Total charge density g-space grids: 0.0000006054
Overlap energy of the core charge distribution: 0.00002178906909
Self energy of the core charge distribution: -11221.21997975419799
Core Hamiltonian energy: 3301.42645542300397
Hartree energy: 4580.84560923292884
Exchange-correlation energy: -1065.36933295532117
Total energy: -4404.31722626451847
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4404.317507882575228
MD| ***************************************************************************
MD| Step number 1
MD| Time [fs] 0.500000
MD| Conserved quantity [hartree] -0.440319133528E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 90.936719 90.936719
MD| Energy drift per atom [K] -0.108261378251E+03 0.000000000000E+00
MD| Potential energy [hartree] -0.440431750788E+04 -0.440431750788E+04
MD| Kinetic energy [hartree] 0.112617260217E+01 0.112617260217E+01
MD| Temperature [K] 309.097572 309.097572
MD| ***************************************************************************
Number of electrons: 2048
Number of occupied orbitals: 1024
Number of molecular orbitals: 1024
Number of orbital functions: 10240
Number of independent orbital functions: 10240
Extrapolation method: PS Nth order
Extrapolation order: 1
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 2.3 0.00014889 -4404.3138729159 -4.40E+03
2 OT DIIS 0.15E+00 1.3 0.00010024 -4404.3421684820 -2.83E-02
3 OT DIIS 0.15E+00 1.4 0.00006543 -4404.3648696599 -2.27E-02
4 OT DIIS 0.15E+00 1.3 0.00004556 -4404.3787999178 -1.39E-02
5 OT DIIS 0.15E+00 1.3 0.00002937 -4404.3881450582 -9.35E-03
6 OT DIIS 0.15E+00 1.3 0.00001755 -4404.3927848116 -4.64E-03
7 OT DIIS 0.15E+00 1.3 0.00001072 -4404.3942953970 -1.51E-03
8 OT DIIS 0.15E+00 1.3 0.00000627 -4404.3948524277 -5.57E-04
*** SCF run converged in 8 steps ***
Electronic density on regular grids: -2047.9999985391 0.0000014609
Core density on regular grids: 2047.9999999934 -0.0000000066
Total charge density on r-space grids: 0.0000014543
Total charge density g-space grids: 0.0000014543
Overlap energy of the core charge distribution: 0.00001966188109
Self energy of the core charge distribution: -11221.21997975419799
Core Hamiltonian energy: 3297.09613265633561
Hartree energy: 4583.93373976306430
Exchange-correlation energy: -1064.20476475479609
Total energy: -4404.39485242771389
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4404.395016233065689
MD| ***************************************************************************
MD| Step number 2
MD| Time [fs] 1.000000
MD| Conserved quantity [hartree] -0.440319281430E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 13.383159 52.159939
MD| Energy drift per atom [K] -0.108869500318E+03 -0.544347501592E+02
MD| Potential energy [hartree] -0.440439501623E+04 -0.440435626206E+04
MD| Kinetic energy [hartree] 0.120220193035E+01 0.116418726626E+01
MD| Temperature [K] 329.965138 319.531355
MD| ***************************************************************************
Number of electrons: 2048
Number of occupied orbitals: 1024
Number of molecular orbitals: 1024
Number of orbital functions: 10240
Number of independent orbital functions: 10240
Extrapolation method: PS Nth order
Extrapolation order: 2
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 2.3 0.00015841 -4404.2427599967 -4.40E+03
2 OT DIIS 0.15E+00 1.3 0.00013431 -4404.2787561205 -3.60E-02
3 OT DIIS 0.15E+00 1.3 0.00010706 -4404.3376879266 -5.89E-02
4 OT DIIS 0.15E+00 1.3 0.00008785 -4404.3884569936 -5.08E-02
5 OT DIIS 0.15E+00 2.1 0.00006298 -4404.4429213881 -5.45E-02
6 OT DIIS 0.15E+00 1.3 0.00004042 -4404.4738708521 -3.09E-02
7 OT DIIS 0.15E+00 1.3 0.00002633 -4404.4859680839 -1.21E-02
8 OT DIIS 0.15E+00 1.4 0.00001729 -4404.4903356010 -4.37E-03
9 OT DIIS 0.15E+00 1.4 0.00001238 -4404.4918978925 -1.56E-03
10 OT DIIS 0.15E+00 1.3 0.00000847 -4404.4927717066 -8.74E-04
*** SCF run converged in 10 steps ***
Electronic density on regular grids: -2047.9999978022 0.0000021978
Core density on regular grids: 2047.9999999956 -0.0000000044
Total charge density on r-space grids: 0.0000021934
Total charge density g-space grids: 0.0000021934
Overlap energy of the core charge distribution: 0.00001607519822
Self energy of the core charge distribution: -11221.21997975419799
Core Hamiltonian energy: 3290.55840871284181
Hartree energy: 4588.60701973296909
Exchange-correlation energy: -1062.43823647344129
Total energy: -4404.49277170662936
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4404.493185246917164
MD| ***************************************************************************
MD| Step number 3
MD| Time [fs] 1.500000
MD| Conserved quantity [hartree] -0.440319458174E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 17.074840 40.464906
MD| Energy drift per atom [K] -0.109596209410E+03 -0.728219032429E+02
MD| Potential energy [hartree] -0.440449318525E+04 -0.440440190312E+04
MD| Kinetic energy [hartree] 0.129860350471E+01 0.120899267908E+01
MD| Temperature [K] 356.424219 331.828977
MD| ***************************************************************************
Number of electrons: 2048
Number of occupied orbitals: 1024
Number of molecular orbitals: 1024
Number of orbital functions: 10240
Number of independent orbital functions: 10240
Extrapolation method: PS Nth order
Extrapolation order: 3
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 2.3 0.00015371 -4404.4895842347 -4.40E+03
2 OT DIIS 0.15E+00 1.3 0.00010533 -4404.5200186855 -3.04E-02
3 OT DIIS 0.15E+00 1.3 0.00006915 -4404.5457654283 -2.57E-02
4 OT DIIS 0.15E+00 1.3 0.00004760 -4404.5617296459 -1.60E-02
5 OT DIIS 0.15E+00 1.3 0.00002793 -4404.5726091376 -1.09E-02
6 OT DIIS 0.15E+00 1.3 0.00001634 -4404.5765599218 -3.95E-03
7 OT DIIS 0.15E+00 1.3 0.00000975 -4404.5777659369 -1.21E-03
*** SCF run converged in 7 steps ***
Electronic density on regular grids: -2047.9999971830 0.0000028170
Core density on regular grids: 2047.9999999947 -0.0000000053
Total charge density on r-space grids: 0.0000028118
Total charge density g-space grids: 0.0000028118
Overlap energy of the core charge distribution: 0.00001168872726
Self energy of the core charge distribution: -11221.21997975419799
Core Hamiltonian energy: 3282.59549560368305
Hartree energy: 4594.32270712473473
Exchange-correlation energy: -1060.27600059980477
Total energy: -4404.57776593685776
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4404.578191250738200
MD| ***************************************************************************
MD| Step number 4
MD| Time [fs] 2.000000
MD| Conserved quantity [hartree] -0.440319677291E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 12.302838 33.424389
MD| Energy drift per atom [K] -0.110497140437E+03 -0.822407125415E+02
MD| Potential energy [hartree] -0.440457819125E+04 -0.440444597515E+04
MD| Kinetic energy [hartree] 0.138141834140E+01 0.125209909466E+01
MD| Temperature [K] 379.154185 343.660279
MD| ***************************************************************************
Number of electrons: 2048
Number of occupied orbitals: 1024
Number of molecular orbitals: 1024
Number of orbital functions: 10240
Number of independent orbital functions: 10240
Extrapolation method: PS Nth order
Extrapolation order: 3
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 2.3 0.00006259 -4404.5895501116 -4.40E+03
2 OT DIIS 0.15E+00 1.3 0.00005123 -4404.5950868100 -5.54E-03
3 OT DIIS 0.15E+00 1.3 0.00003503 -4404.6040275324 -8.94E-03
4 OT DIIS 0.15E+00 1.3 0.00002394 -4404.6095952107 -5.57E-03
5 OT DIIS 0.15E+00 2.3 0.00001538 -4404.6126860121 -3.09E-03
6 OT DIIS 0.15E+00 1.3 0.00000988 -4404.6139393627 -1.25E-03
*** SCF run converged in 6 steps ***
Electronic density on regular grids: -2047.9999967012 0.0000032988
Core density on regular grids: 2047.9999999934 -0.0000000066
Total charge density on r-space grids: 0.0000032921
Total charge density g-space grids: 0.0000032921
Overlap energy of the core charge distribution: 0.00000766363034
Self energy of the core charge distribution: -11221.21997975419799
Core Hamiltonian energy: 3274.02629341967349
Hartree energy: 4600.52663586067865
Exchange-correlation energy: -1057.94689655244338
Total energy: -4404.61393936265995
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4404.614459609255391
MD| ***************************************************************************
MD| Step number 5
MD| Time [fs] 2.500000
MD| Conserved quantity [hartree] -0.440319769505E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 11.986613 29.136834
MD| Energy drift per atom [K] -0.110876290930E+03 -0.879678282192E+02
MD| Potential energy [hartree] -0.440461445961E+04 -0.440447967204E+04
MD| Kinetic energy [hartree] 0.141676456263E+01 0.128503218825E+01
MD| Temperature [K] 388.855568 352.699337
MD| ***************************************************************************
Number of electrons: 2048
Number of occupied orbitals: 1024
Number of molecular orbitals: 1024
Number of orbital functions: 10240
Number of independent orbital functions: 10240
Extrapolation method: PS Nth order
Extrapolation order: 3
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 2.2 0.00005127 -4404.5708960530 -4.40E+03
2 OT DIIS 0.15E+00 1.3 0.00004191 -4404.5746270625 -3.73E-03
3 OT DIIS 0.15E+00 1.3 0.00002241 -4404.5813543737 -6.73E-03
4 OT DIIS 0.15E+00 1.3 0.00001328 -4404.5834140343 -2.06E-03
5 OT DIIS 0.15E+00 1.3 0.00000806 -4404.5841363415 -7.22E-04
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -2047.9999963765 0.0000036235
Core density on regular grids: 2047.9999999960 -0.0000000040
Total charge density on r-space grids: 0.0000036195
Total charge density g-space grids: 0.0000036195
Overlap energy of the core charge distribution: 0.00000476307238
Self energy of the core charge distribution: -11221.21997975419799
Core Hamiltonian energy: 3265.82370420977713
Hartree energy: 4606.50966015550875
Exchange-correlation energy: -1055.69752571566573
Total energy: -4404.58413634150475
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4404.584403118199589
MD| ***************************************************************************
MD| Step number 6
MD| Time [fs] 3.000000
MD| Conserved quantity [hartree] -0.440319691849E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 9.374655 25.843137
MD| Energy drift per atom [K] -0.110556996331E+03 -0.917326895712E+02
MD| Potential energy [hartree] -0.440458440312E+04 -0.440449712722E+04
MD| Kinetic energy [hartree] 0.138748463250E+01 0.130210759563E+01
MD| Temperature [K] 380.819184 357.385978
MD| ***************************************************************************
Number of electrons: 2048
Number of occupied orbitals: 1024
Number of molecular orbitals: 1024
Number of orbital functions: 10240
Number of independent orbital functions: 10240
Extrapolation method: PS Nth order
Extrapolation order: 3
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 2.2 0.00004769 -4404.4840914326 -4.40E+03
2 OT DIIS 0.15E+00 1.3 0.00003973 -4404.4873498142 -3.26E-03
3 OT DIIS 0.15E+00 1.3 0.00002186 -4404.4937840597 -6.43E-03
4 OT DIIS 0.15E+00 1.3 0.00001382 -4404.4958454810 -2.06E-03
5 OT DIIS 0.15E+00 1.3 0.00000916 -4404.4966488435 -8.03E-04
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -2047.9999961952 0.0000038048
Core density on regular grids: 2048.0000000014 0.0000000014
Total charge density on r-space grids: 0.0000038062
Total charge density g-space grids: 0.0000038062
Overlap energy of the core charge distribution: 0.00000301328867
Self energy of the core charge distribution: -11221.21997975419799
Core Hamiltonian energy: 3258.62464925822769
Hartree energy: 4611.81509740741240
Exchange-correlation energy: -1053.71641876825720
Total energy: -4404.49664884352660
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4404.497026754923354
MD| ***************************************************************************
MD| Step number 7
MD| Time [fs] 3.500000
MD| Conserved quantity [hartree] -0.440319453058E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 9.381440 23.491466
MD| Energy drift per atom [K] -0.109575175060E+03 -0.942816160695E+02
MD| Potential energy [hartree] -0.440449702675E+04 -0.440449711287E+04
MD| Kinetic energy [hartree] 0.130249617066E+01 0.130216310635E+01
MD| Temperature [K] 357.492629 357.401214
MD| ***************************************************************************
Number of electrons: 2048
Number of occupied orbitals: 1024
Number of molecular orbitals: 1024
Number of orbital functions: 10240
Number of independent orbital functions: 10240
Extrapolation method: PS Nth order
Extrapolation order: 3
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 2.2 0.00004318 -4404.3741930566 -4.40E+03
2 OT DIIS 0.15E+00 1.3 0.00003589 -4404.3768651722 -2.67E-03
3 OT DIIS 0.15E+00 1.3 0.00001720 -4404.3822908769 -5.43E-03
4 OT DIIS 0.15E+00 1.3 0.00001155 -4404.3834140145 -1.12E-03
5 OT DIIS 0.15E+00 2.0 0.00000818 -4404.3839487382 -5.35E-04
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -2047.9999961250 0.0000038750
Core density on regular grids: 2048.0000000051 0.0000000051
Total charge density on r-space grids: 0.0000038801
Total charge density g-space grids: 0.0000038801
Overlap energy of the core charge distribution: 0.00000208236488
Self energy of the core charge distribution: -11221.21997975419799
Core Hamiltonian energy: 3253.02549599922986
Hartree energy: 4615.97222839242750
Exchange-correlation energy: -1052.16169545805724
Total energy: -4404.38394873823381
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4404.384304929058089
MD| ***************************************************************************
MD| Step number 8
MD| Time [fs] 4.000000
MD| Conserved quantity [hartree] -0.440319197965E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 10.162922 21.825398
MD| Energy drift per atom [K] -0.108526319532E+03 -0.960622040023E+02
MD| Potential energy [hartree] -0.440438430493E+04 -0.440448301188E+04
MD| Kinetic energy [hartree] 0.119232528120E+01 0.128843337820E+01
MD| Temperature [K] 327.254321 353.632852
MD| ***************************************************************************
Number of electrons: 2048
Number of occupied orbitals: 1024
Number of molecular orbitals: 1024
Number of orbital functions: 10240
Number of independent orbital functions: 10240
Extrapolation method: PS Nth order
Extrapolation order: 3
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.5 0.00004323 -4404.2743481089 -4.40E+03
2 OT DIIS 0.15E+00 2.6 0.00003592 -4404.2770196328 -2.67E-03
3 OT DIIS 0.15E+00 2.7 0.00002057 -4404.2820395450 -5.02E-03
4 OT DIIS 0.15E+00 2.6 0.00001383 -4404.2837930278 -1.75E-03
5 OT DIIS 0.15E+00 2.5 0.00000998 -4404.2845934965 -8.00E-04
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -2047.9999961336 0.0000038664
Core density on regular grids: 2048.0000000029 0.0000000029
Total charge density on r-space grids: 0.0000038693
Total charge density g-space grids: 0.0000038693
Overlap energy of the core charge distribution: 0.00000165736288
Self energy of the core charge distribution: -11221.21997975419799
Core Hamiltonian energy: 3249.20709390047614
Hartree energy: 4618.83548723239164
Exchange-correlation energy: -1051.10719653255410
Total energy: -4404.28459349652076
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4404.285145061468029
MD| ***************************************************************************
MD| Step number 9
MD| Time [fs] 4.500000
MD| Conserved quantity [hartree] -0.440318978076E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 16.975076 21.286474
MD| Energy drift per atom [K] -0.107622214552E+03 -0.973466496190E+02
MD| Potential energy [hartree] -0.440428514506E+04 -0.440446102668E+04
MD| Kinetic energy [hartree] 0.109536430016E+01 0.126698125842E+01
MD| Temperature [K] 300.641700 347.744946
MD| ***************************************************************************
Number of electrons: 2048
Number of occupied orbitals: 1024
Number of molecular orbitals: 1024
Number of orbital functions: 10240
Number of independent orbital functions: 10240
Extrapolation method: PS Nth order
Extrapolation order: 3
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 4.7 0.00004163 -4404.2218265994 -4.40E+03
2 OT DIIS 0.15E+00 2.3 0.00003497 -4404.2243194888 -2.49E-03
3 OT DIIS 0.15E+00 3.1 0.00001918 -4404.2294155851 -5.10E-03
4 OT DIIS 0.15E+00 2.5 0.00001319 -4404.2309445952 -1.53E-03
5 OT DIIS 0.15E+00 2.2 0.00000972 -4404.2316995451 -7.55E-04
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -2047.9999962031 0.0000037969
Core density on regular grids: 2047.9999999969 -0.0000000031
Total charge density on r-space grids: 0.0000037938
Total charge density g-space grids: 0.0000037938
Overlap energy of the core charge distribution: 0.00000155876655
Self energy of the core charge distribution: -11221.21997975419799
Core Hamiltonian energy: 3247.44494570442976
Hartree energy: 4620.16087521669033
Exchange-correlation energy: -1050.61754227078700
Total energy: -4404.23169954509831
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4404.232278614989809
MD| ***************************************************************************
MD| Step number 10
MD| Time [fs] 5.000000
MD| Conserved quantity [hartree] -0.440318876443E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 19.609008 21.118727
MD| Energy drift per atom [K] -0.107204334400E+03 -0.983324180971E+02
MD| Potential energy [hartree] -0.440423227861E+04 -0.440443815187E+04
MD| Kinetic energy [hartree] 0.104351418592E+01 0.124463455117E+01
MD| Temperature [K] 286.410539 341.611506
MD| ***************************************************************************
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 9 x 32 x 32 3321888768 0.0% 100.0% 0.0%
flops 22 x 32 x 32 4060086272 0.0% 100.0% 0.0%
flops 1271 x 64 x 422 105453060096 0.0% 100.0% 0.0%
flops 1275 x 64 x 422 105784934400 0.0% 100.0% 0.0%
flops 1281 x 64 x 422 106282745856 0.0% 100.0% 0.0%
flops 1284 x 64 x 422 106531651584 0.0% 100.0% 0.0%
flops 1289 x 64 x 422 106946494464 0.0% 100.0% 0.0%
flops 1271 x 64 x 418 139271340032 0.0% 100.0% 0.0%
flops 1275 x 64 x 418 139709644800 0.0% 100.0% 0.0%
flops 1281 x 64 x 418 140367101952 0.0% 100.0% 0.0%
flops 1284 x 64 x 418 140695830528 0.0% 100.0% 0.0%
flops 1289 x 64 x 418 141243711488 0.0% 100.0% 0.0%
flops 1271 x 64 x 32 187583168512 0.0% 100.0% 0.0%
flops 1271 x 64 x 64 187583168512 0.0% 100.0% 0.0%
flops 1275 x 64 x 32 188173516800 0.0% 100.0% 0.0%
flops 1275 x 64 x 64 188173516800 0.0% 100.0% 0.0%
flops 1281 x 64 x 32 189059039232 0.0% 100.0% 0.0%
flops 1281 x 64 x 64 189059039232 0.0% 100.0% 0.0%
flops 1284 x 64 x 32 189501800448 0.0% 100.0% 0.0%
flops 1284 x 64 x 64 189501800448 0.0% 100.0% 0.0%
flops 1289 x 64 x 32 190239735808 0.0% 100.0% 0.0%
flops 1289 x 64 x 64 190239735808 0.0% 100.0% 0.0%
flops 128 x 64 x 32 242934087680 0.0% 100.0% 0.0%
flops 128 x 64 x 64 242934087680 0.0% 100.0% 0.0%
flops 128 x 64 x 422 303333113856 0.0% 100.0% 0.0%
flops 1271 x 96 x 422 316359180288 0.0% 100.0% 0.0%
flops 1275 x 96 x 422 317354803200 0.0% 100.0% 0.0%
flops 1280 x 64 x 422 318599331840 0.0% 100.0% 0.0%
flops 1281 x 96 x 422 318848237568 0.0% 100.0% 0.0%
flops 1284 x 96 x 422 319594954752 0.0% 100.0% 0.0%
flops 1289 x 96 x 422 320839483392 0.0% 100.0% 0.0%
flops 128 x 64 x 418 400610557952 0.0% 100.0% 0.0%
flops 1271 x 96 x 418 417814020096 0.0% 100.0% 0.0%
flops 1275 x 96 x 418 419128934400 0.0% 100.0% 0.0%
flops 1280 x 64 x 418 420772577280 0.0% 100.0% 0.0%
flops 1281 x 96 x 418 421101305856 0.0% 100.0% 0.0%
flops 1284 x 96 x 418 422087491584 0.0% 100.0% 0.0%
flops 1289 x 96 x 418 423731134464 0.0% 100.0% 0.0%
flops 1271 x 64 x 431 430808236032 0.0% 100.0% 0.0%
flops 1275 x 64 x 431 432164044800 0.0% 100.0% 0.0%
flops 1281 x 64 x 431 434197757952 0.0% 100.0% 0.0%
flops 1284 x 64 x 431 435214614528 0.0% 100.0% 0.0%
flops 1289 x 64 x 431 436909375488 0.0% 100.0% 0.0%
flops 1271 x 96 x 32 562749505536 0.0% 100.0% 0.0%
flops 1271 x 96 x 64 562749505536 0.0% 100.0% 0.0%
flops 1275 x 96 x 32 564520550400 0.0% 100.0% 0.0%
flops 1275 x 96 x 64 564520550400 0.0% 100.0% 0.0%
flops 1280 x 64 x 32 566734356480 0.0% 100.0% 0.0%
flops 1280 x 64 x 64 566734356480 0.0% 100.0% 0.0%
flops 1281 x 96 x 32 567177117696 0.0% 100.0% 0.0%
flops 1281 x 96 x 64 567177117696 0.0% 100.0% 0.0%
flops 1284 x 96 x 32 568505401344 0.0% 100.0% 0.0%
flops 1284 x 96 x 64 568505401344 0.0% 100.0% 0.0%
flops 1289 x 96 x 32 570719207424 0.0% 100.0% 0.0%
flops 1289 x 96 x 64 570719207424 0.0% 100.0% 0.0%
flops 9 x 9 x 64 710121323520 0.0% 100.0% 0.0%
flops 9 x 9 x 32 710121323520 0.0% 100.0% 0.0%
flops 128 x 96 x 64 728802263040 0.0% 100.0% 0.0%
flops 128 x 96 x 32 728802263040 0.0% 100.0% 0.0%
flops 128 x 96 x 422 909999341568 0.0% 100.0% 0.0%
flops 1280 x 96 x 422 955797995520 0.0% 100.0% 0.0%
flops 22 x 9 x 64 986028595200 0.0% 100.0% 0.0%
flops 22 x 9 x 32 986028595200 0.0% 100.0% 0.0%
flops 9 x 22 x 64 988885168128 0.0% 100.0% 0.0%
flops 9 x 22 x 32 988885168128 0.0% 100.0% 0.0%
flops 128 x 96 x 418 1201831673856 0.0% 100.0% 0.0%
flops 128 x 64 x 431 1239209213952 0.0% 100.0% 0.0%
flops 1280 x 96 x 418 1262317731840 0.0% 100.0% 0.0%
flops 1271 x 96 x 431 1292424708096 0.0% 100.0% 0.0%
flops 1275 x 96 x 431 1296492134400 0.0% 100.0% 0.0%
flops 1280 x 64 x 431 1301576417280 0.0% 100.0% 0.0%
flops 1281 x 96 x 431 1302593273856 0.0% 100.0% 0.0%
flops 1284 x 96 x 431 1305643843584 0.0% 100.0% 0.0%
flops 1289 x 96 x 431 1310728126464 0.0% 100.0% 0.0%
flops 22 x 22 x 64 1367143849984 0.0% 100.0% 0.0%
flops 22 x 22 x 32 1367143849984 0.0% 100.0% 0.0%
flops 1280 x 96 x 64 1700203069440 0.0% 100.0% 0.0%
flops 1280 x 96 x 32 1700203069440 0.0% 100.0% 0.0%
flops 128 x 96 x 431 3717627641856 0.0% 100.0% 0.0%
flops 1280 x 96 x 431 3904729251840 0.0% 100.0% 0.0%
flops 9 x 32 x 9 5962625519616 0.0% 100.0% 0.0%
flops 22 x 32 x 9 8325932617728 0.0% 100.0% 0.0%
flops 9 x 32 x 22 8325932617728 0.0% 100.0% 0.0%
flops 22 x 32 x 22 11452938371072 0.0% 100.0% 0.0%
flops inhomo. stacks 8014056652800 100.0% 0.0% 0.0%
flops total 93.769758E+12 8.5% 91.5% 0.0%
flops max/rank 1.097968E+12 8.6% 91.4% 0.0%
matmuls inhomo. stacks 280800 100.0% 0.0% 0.0%
matmuls total 3344453024 0.0% 100.0% 0.0%
number of processed stacks 10398376 2.7% 97.3% 0.0%
average stack size 1.0 330.5 0.0
marketing flops 144.580175E+12
-------------------------------------------------------------------------------
# multiplications 2507
max memory usage/rank 1.253421E+09
# max total images/rank 3
# max 3D layers 1
# MPI messages exchanged 10348896
MPI messages size (bytes):
total size 4.491514E+12
min size 0.000000E+00
max size 4.537280E+06
average size 434.009031E+03
MPI breakdown and total messages size (bytes):
size <= 128 65736 0
128 < size <= 8192 1232 10092544
8192 < size <= 32768 3576680 95640223744
32768 < size <= 131072 1294784 74079797248
131072 < size <= 4194304 5148576 3175955383376
4194304 < size <= 16777216 261888 1145794321408
16777216 < size 0 0
-------------------------------------------------------------------------------
*** WARNING in dbcsr_mm.F:294 :: Using a non-square number of MPI ranks ***
*** might lead to poor performance. Used ranks: 96 Suggested: 100 196 ***
-------------------------------------------------------------------------------
- -
- DBCSR MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Bcast 85 12.
MP_Allreduce 13501 37.
MP_Alltoall 9654 147782.
MP_ISend 235596 209212.
MP_IRecv 233684 209226.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- GRID STATISTICS -
- -
-------------------------------------------------------------------------------
LP KERNEL BACKEND COUNT PERCENT
1 collocate ortho REF 68357829 21.24%
1 integrate ortho REF 65733075 20.43%
2 integrate ortho REF 44817557 13.93%
2 collocate ortho REF 42602749 13.24%
0 collocate ortho REF 37847278 11.76%
0 integrate ortho REF 34595830 10.75%
3 integrate ortho REF 13205892 4.10%
3 collocate ortho REF 10441626 3.24%
4 integrate ortho REF 1659307 0.52%
4 collocate ortho REF 833820 0.26%
0 collocate general REF 811008 0.25%
1 integrate general REF 811008 0.25%
5 integrate ortho REF 71641 0.02%
-------------------------------------------------------------------------------
MEMORY| Estimated peak process memory [MiB] 1178
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 4020 57680.
MP_Allreduce 11207 790.
MP_Sync 170
MP_Alltoall 2226 2588081.
MP_ISendRecv 48640 18752.
MP_Wait 66796
MP_comm_split 83
MP_ISend 16020 108028.
MP_IRecv 16020 108028.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- R E F E R E N C E S -
- -
-------------------------------------------------------------------------------
CP2K version 9.1, the CP2K developers group (2021).
CP2K is freely available from https://www.cp2k.org/ .
Kuehne,Thomas D.; Iannuzzi,Marcella; Del Ben,Mauro;
Rybkin,Vladimir V.; Seewald,Patrick; Stein,Frederick; Laino,Teodoro;
Khaliullin,Rustam Z.; Schuett,Ole; Schiffmann,Florian; Golze,Dorothea;
Wilhelm,Jan; Chulkov,Sergey; Bani-Hashemian,Mohammad Hossein;
Weber,Valery; Borstnik,Urban; Taillefumier,Mathieu;
Jakobovits,Alice Shoshana; Lazzaro,Alfio; Pabst,Hans; Mueller,Tiziano;
Schade,Robert; Guidon,Manuel; Andermatt,Samuel; Holmberg,Nico;
Schenter,Gregory K.; Hehn,Anna; Bussy,Augustin; Belleflamme,Fabian;
Tabacchi,Gloria; Gloess,Andreas; Lass,Michael; Bethune,Iain;
Mundy,Christopher J.; Plessl,Christian; Watkins,Matt;
VandeVondele,Joost; Krack,Matthias; Hutter,Juerg.
The Journal of Chemical Physics, 152 (19), (2020).
CP2K: An electronic structure and molecular dynamics software package -
Quickstep: Efficient and accurate electronic structure calculations.
https://doi.org/10.1063/5.0007045
Schuett, Ole; Messmer, Peter; Hutter, Juerg; VandeVondele, Joost.
Electronic Structure Calculations on Graphics Processing Units, John
Wiley & Sons, Ltd, 173-190 (2016).
GPU-Accelerated Sparse Matrix-Matrix Multiplication for
Linear Scaling Density Functional Theory.
https://doi.org/10.1002/9781118670712.ch8
Heinecke, A; Henry, G; Hutchinson, M; Pabst, H.
Proceedings of Intl. Supercomputing Conference, 981-991 (2016).
LIBXSMM: Accelerating Small Matrix Multiplications
by Runtime Code Generation.
https://doi.org/10.1109/SC.2016.83
Borstnik, U; VandeVondele, J; Weber, V; Hutter, J.
PARALLEL COMPUTING, 40 (5-6), 47-58 (2014).
Sparse matrix multiplication: The distributed block-compressed sparse
row library.
https://doi.org/10.1016/j.parco.2014.03.012
Hutter, J; Iannuzzi, M; Schiffmann, F; VandeVondele, J.
WIREs Comput Mol Sci., 4 (1), 15-25 (2014).
CP2K: atomistic simulations of condensed matter systems.
https://doi.org/10.1002/wcms.1159
Krack, M.
THEORETICAL CHEMISTRY ACCOUNTS, 114 (1-3), 145-152 (2005).
Pseudopotentials for H to Kr optimized for gradient-corrected
exchange-correlation functionals.
https://doi.org/10.1007/s00214-005-0655-y
VandeVondele, J; Krack, M; Mohamed, F; Parrinello, M; Chassaing, T;
Hutter, J. COMPUTER PHYSICS COMMUNICATIONS, 167 (2), 103-128 (2005).
QUICKSTEP: Fast and accurate density functional calculations using a
mixed Gaussian and plane waves approach.
https://doi.org/10.1016/j.cpc.2004.12.014
Frigo, M; Johnson, SG.
PROCEEDINGS OF THE IEEE, 93 (2), 216-231 (2005).
The design and implementation of FFTW3.
https://doi.org/10.1109/JPROC.2004.840301
VandeVondele, J; Hutter, J.
JOURNAL OF CHEMICAL PHYSICS, 118 (10), 4365-4369 (2003).
An efficient orbital transformation method for electronic structure
calculations.
https://doi.org/10.1063/1.1543154
Hartwigsen, C; Goedecker, S; Hutter, J.
PHYSICAL REVIEW B, 58 (7), 3641-3662 (1998).
Relativistic separable dual-space Gaussian pseudopotentials from H to Rn.
https://doi.org/10.1103/PhysRevB.58.3641
Lippert, G; Hutter, J; Parrinello, M.
MOLECULAR PHYSICS, 92 (3), 477-487 (1997).
A hybrid Gaussian and plane wave density functional scheme.
https://doi.org/10.1080/002689797170220
Goedecker, S; Teter, M; Hutter, J.
PHYSICAL REVIEW B, 54 (3), 1703-1710 (1996).
Separable dual-space Gaussian pseudopotentials.
https://doi.org/10.1103/PhysRevB.54.1703
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.063 0.102 212.324 212.331
qs_mol_dyn_low 1 2.0 0.003 0.008 211.229 211.254
qs_forces 11 3.9 0.003 0.003 211.109 211.113
qs_energies 11 4.9 0.022 0.032 203.038 203.083
scf_env_do_scf 11 5.9 0.001 0.007 187.951 187.967
scf_env_do_scf_inner_loop 117 6.6 0.003 0.053 169.548 169.555
velocity_verlet 10 3.0 0.001 0.005 138.355 138.356
dbcsr_multiply_generic 2507 12.6 0.184 0.197 114.234 115.466
qs_scf_new_mos 117 7.6 0.001 0.001 99.552 100.366
qs_scf_loop_do_ot 117 8.6 0.001 0.001 99.551 100.365
ot_scf_mini 117 9.6 0.003 0.004 91.370 92.155
multiply_cannon 2507 13.6 0.324 0.390 86.871 90.370
multiply_cannon_loop 2507 14.6 0.848 0.967 81.007 84.252
ot_mini 117 10.6 0.001 0.001 55.689 56.529
mp_waitall_1 291448 16.2 46.542 54.154 46.542 54.154
rebuild_ks_matrix 128 8.3 0.001 0.001 52.138 52.605
qs_ks_build_kohn_sham_matrix 128 9.3 0.017 0.030 52.137 52.604
qs_ks_update_qs_env 128 7.6 0.001 0.001 46.741 47.181
multiply_cannon_metrocomm3 60168 15.6 0.204 0.224 33.703 45.635
multiply_cannon_multrec 60168 15.6 34.638 39.380 34.670 39.416
sum_up_and_integrate 128 10.3 0.115 0.160 31.293 31.357
integrate_v_rspace 128 11.3 0.004 0.006 31.177 31.247
qs_ot_get_derivative 117 11.6 0.002 0.002 29.870 30.646
qs_rho_update_rho 128 7.7 0.001 0.001 30.068 30.361
calculate_rho_elec 128 8.7 0.063 0.089 30.067 30.360
apply_preconditioner_dbcsr 128 12.6 0.000 0.001 25.500 25.966
apply_single 128 13.6 0.001 0.001 25.499 25.966
ot_diis_step 117 11.6 0.005 0.005 25.453 25.467
make_m2s 5014 13.6 0.161 0.182 19.101 19.636
grid_integrate_task_list 128 12.3 18.927 19.559 18.927 19.559
grid_collocate_task_list 128 9.7 17.808 18.476 17.808 18.476
init_scf_loop 11 6.9 0.000 0.000 18.293 18.295
make_images 5014 14.6 0.390 0.414 16.135 16.703
qs_ot_get_p 128 10.4 0.001 0.001 12.930 13.898
rs_pw_transfer 1046 11.9 0.016 0.019 11.881 12.864
qs_ot_get_derivative_diag 77 12.4 0.003 0.004 11.819 12.391
prepare_preconditioner 11 7.9 0.000 0.000 11.994 12.078
make_preconditioner 11 8.9 0.000 0.000 11.994 12.077
init_scf_run 11 5.9 0.000 0.012 11.392 11.394
scf_env_initial_rho_setup 11 6.9 0.000 0.007 11.392 11.394
multiply_cannon_metrocomm1 60168 15.6 0.154 0.189 6.058 11.365
make_full_inverse_cholesky 11 9.9 0.000 0.000 11.189 11.305
density_rs2pw 128 9.7 0.008 0.010 10.017 10.953
wfi_extrapolate 11 7.9 0.001 0.001 10.270 10.270
calculate_dm_sparse 128 9.5 0.001 0.001 9.052 9.466
mp_isend_dv 135176 16.4 6.190 9.272 6.190 9.272
mp_sum_l 12218 13.4 5.984 9.166 5.984 9.166
make_images_data 5014 15.6 0.087 0.103 7.724 8.847
pw_transfer 1547 11.6 0.136 0.149 8.502 8.797
fft_wrap_pw1pw2 1291 12.7 0.014 0.016 8.203 8.500
potential_pw2rs 128 12.3 0.020 0.024 8.218 8.248
mp_alltoall_d11v 2415 14.1 6.995 8.077 6.995 8.077
hybrid_alltoall_any 5200 16.5 0.370 2.881 6.745 8.016
qs_ot_get_orbitals 117 10.6 0.001 0.001 7.346 7.554
qs_ot_p2m_diag 83 11.4 0.060 0.071 7.341 7.370
multiply_cannon_metrocomm4 55154 15.6 0.250 0.284 4.308 7.237
fft3d_ps 1291 14.7 2.254 2.721 6.964 7.215
fft_wrap_pw1pw2_140 523 13.2 0.512 0.594 6.696 7.040
cp_dbcsr_syevd 83 12.4 0.007 0.020 6.568 6.588
qs_ot_get_derivative_taylor 40 13.0 0.001 0.002 6.319 6.561
cp_fm_syevd 83 13.4 0.001 0.001 6.369 6.376
cp_fm_redistribute_end 83 14.4 4.929 6.219 4.938 6.222
cp_fm_cholesky_invert 11 10.9 6.125 6.133 6.125 6.133
cp_fm_syevd_base 83 14.4 1.270 6.103 1.270 6.103
cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 6.033 6.055
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 5.802 5.857
mp_waitany 16020 13.9 4.236 5.353 4.236 5.353
mp_sum_d 4473 12.2 3.800 5.160 3.800 5.160
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.987 5.116
make_images_sizes 5014 15.6 0.008 0.009 3.450 5.116
mp_alltoall_i44 5014 16.6 3.442 5.108 3.442 5.108
rs_gather_matrices 128 12.3 0.282 0.337 3.890 4.988
rs_pw_transfer_RS2PW_140 139 11.5 0.802 0.997 3.790 4.768
-------------------------------------------------------------------------------
The number of warnings for this run is : 2
-------------------------------------------------------------------------------
**** **** ****** ** PROGRAM ENDED AT 2022-04-01 14:40:09.075
***** ** *** *** ** PROGRAM RAN ON ac0785
** **** ****** PROGRAM RAN BY plgczuchr
***** ** ** ** ** PROGRAM PROCESS ID 530285
**** ** ******* ** PROGRAM STOPPED IN /host_pwd
Test completed, rc=0, 212.331 s