Benchmark / test report
Container name: Singularity.CP2K-8.2-intel-2021a.localimage.sif
test script
#!/bin/bash
#SBATCH -N2
#SBATCH --ntasks-per-node=48
#SBATCH -J plcr-cp2k-cpu-test
PLCR=${PLCR:-/net/ascratch/groups/plggsoftware/containers}
CONT=${1:-Singularity.CP2K-8.2-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/v8.2.0.tar.gz
tar xf v8.2.0.tar.gz cp2k-8.2.0/benchmarks/QS
cd cp2k-8.2.0/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: 209964
PLCR path: /net/ascratch/groups/plggsoftware/containers
Test performed on: Wed Feb 16 12:13:40 CET 2022
Testing container: Singularity.CP2K-8.2-intel-2021a.localimage.sif
Container checksum: 87603c4e6f4319ecec6dc35b3b4ecbdff67ecb9c1ae5c19e316b784537c405a7
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 2022-02-16 12:14:15.992
***** ** *** *** ** PROGRAM STARTED ON ac0154
** **** ****** PROGRAM STARTED BY plgczuchr
***** ** ** ** ** PROGRAM PROCESS ID 336977
**** ** ******* ** PROGRAM STARTED IN /host_pwd
CP2K| version string: CP2K version 8.2
CP2K| source code revision number: git:310b7ab
CP2K| cp2kflags: omp libint fftw3 libxc parallel mpi3 scalapack xsmm plumed2
CP2K| is freely available from https://www.cp2k.org/
CP2K| Program compiled at Tue Jan 11 07:42:41 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/8.2-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 SCALAP
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| 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 394707272 394707272 394707272 394707272
MEMORY| MemFree 352208692 352170552 352208692 352189622
MEMORY| Buffers 5980120 5980120 5981760 5980940
MEMORY| Cached 23900308 23900308 23953860 23927084
MEMORY| Slab 2311164 2288012 2311164 2299588
MEMORY| SReclaimable 937016 931376 937016 934196
MEMORY| MemLikelyFree 383026136 383026136 383037548 383031842
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 2.8 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 1.4 0.00054026 -4397.2255497741 -2.85E+00
11 OT DIIS 0.15E+00 1.4 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 1.6 0.00032467 -4401.0508517510 -7.14E-01
14 OT DIIS 0.15E+00 1.8 0.00026896 -4401.6943643218 -6.44E-01
15 OT DIIS 0.15E+00 1.4 0.00022933 -4402.2214678920 -5.27E-01
16 OT DIIS 0.15E+00 1.4 0.00019872 -4402.6226029828 -4.01E-01
17 OT DIIS 0.15E+00 1.4 0.00017335 -4402.9368257214 -3.14E-01
18 OT DIIS 0.15E+00 1.4 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 1.4 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 1.4 0.00004610 -4403.8342045275 -1.07E-02
29 OT SD 0.15E+00 1.4 0.00004634 -4403.8394796804 -5.28E-03
30 OT SD 0.15E+00 1.4 0.00004662 -4403.8428667474 -3.39E-03
31 OT SD 0.15E+00 1.4 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 1.4 0.00004772 -4403.8533108817 -3.54E-03
34 OT SD 0.15E+00 1.4 0.00004815 -4403.8569081828 -3.60E-03
35 OT SD 0.15E+00 2.1 0.00004862 -4403.8605724182 -3.66E-03
36 OT SD 0.15E+00 1.4 0.00004910 -4403.8643082727 -3.74E-03
37 OT SD 0.15E+00 1.4 0.00004961 -4403.8681200402 -3.81E-03
38 OT SD 0.15E+00 1.4 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 1.4 0.00010918 -4403.8731996294 2.79E-03
41 OT SD 0.15E+00 1.4 0.00008576 -4403.8895342325 -1.63E-02
42 OT SD 0.15E+00 1.4 0.00007621 -4403.9003601816 -1.08E-02
43 OT SD 0.15E+00 1.4 0.00007157 -4403.9091719015 -8.81E-03
44 OT SD 0.15E+00 1.4 0.00006923 -4403.9170752855 -7.90E-03
45 OT SD 0.15E+00 1.4 0.00006802 -4403.9245370622 -7.46E-03
46 OT DIIS 0.15E+00 1.4 0.00006740 -4403.9317750479 -7.24E-03
47 OT SD 0.15E+00 1.4 0.00006975 -4403.9909255601 -5.92E-02
48 OT SD 0.15E+00 1.4 0.00006854 -4403.9985005399 -7.57E-03
49 OT DIIS 0.15E+00 1.4 0.00006777 -4404.0058436844 -7.34E-03
50 OT SD 0.15E+00 1.4 0.00012188 -4404.0039900295 1.85E-03
Leaving inner SCF loop after reaching 50 steps.
Electronic density on regular grids: -2048.0000002947 -0.0000002947
Core density on regular grids: 2047.9999999924 -0.0000000076
Total charge density on r-space grids: -0.0000003023
Total charge density g-space grids: -0.0000003023
Overlap energy of the core charge distribution: 0.00002250401242
Self energy of the core charge distribution: -11221.21997975419799
Core Hamiltonian energy: 3302.69814949844204
Hartree energy: 4580.10687551912633
Exchange-correlation energy: -1065.58905779690485
Total energy: -4404.00399002952145
*** WARNING in qs_scf.F:576 :: SCF run NOT converged ***
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4404.024885883824027
MD_INI| MD initialization
MD_INI| Potential energy [hartree] -0.440402488588E+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 0.00018280 -4404.0386355161 -4.40E+03
2 OT DIIS 0.15E+00 1.4 0.00014376 -4404.0845910393 -4.60E-02
3 OT DIIS 0.15E+00 1.4 0.00011157 -4404.1413835933 -5.68E-02
4 OT DIIS 0.15E+00 1.6 0.00009435 -4404.1871664989 -4.58E-02
5 OT DIIS 0.15E+00 1.8 0.00007295 -4404.2423046912 -5.51E-02
6 OT DIIS 0.15E+00 1.4 0.00005220 -4404.2823414579 -4.00E-02
7 OT DIIS 0.15E+00 1.4 0.00003311 -4404.3047374186 -2.24E-02
8 OT DIIS 0.15E+00 1.4 0.00002085 -4404.3131836407 -8.45E-03
9 OT DIIS 0.15E+00 1.4 0.00001451 -4404.3155658376 -2.38E-03
10 OT DIIS 0.15E+00 1.4 0.00001017 -4404.3166974993 -1.13E-03
11 OT DIIS 0.15E+00 1.4 0.00000707 -4404.3172501098 -5.53E-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: 0.0000006053
Total charge density g-space grids: 0.0000006053
Overlap energy of the core charge distribution: 0.00002178934271
Self energy of the core charge distribution: -11221.21997975419799
Core Hamiltonian energy: 3301.42602017739864
Hartree energy: 4580.84597723922525
Exchange-correlation energy: -1065.36928956154429
Total energy: -4404.31725010977516
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4404.317517424092330
MD| ***************************************************************************
MD| Step number 1
MD| Time [fs] 0.500000
MD| Conserved quantity [hartree] -0.440319135498E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 92.348169 92.348169
MD| Energy drift per atom [K] -0.106695407362E+03 0.000000000000E+00
MD| Potential energy [hartree] -0.440431751742E+04 -0.440431751742E+04
MD| Kinetic energy [hartree] 0.112616244243E+01 0.112616244243E+01
MD| Temperature [K] 309.094784 309.094784
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 0.00014878 -4404.3137380983 -4.40E+03
2 OT DIIS 0.15E+00 1.3 0.00010030 -4404.3420123325 -2.83E-02
3 OT DIIS 0.15E+00 1.4 0.00006545 -4404.3647794279 -2.28E-02
4 OT DIIS 0.15E+00 1.4 0.00004562 -4404.3787183536 -1.39E-02
5 OT DIIS 0.15E+00 1.4 0.00002941 -4404.3880964612 -9.38E-03
6 OT DIIS 0.15E+00 1.4 0.00001760 -4404.3927548329 -4.66E-03
7 OT DIIS 0.15E+00 1.4 0.00001075 -4404.3942765118 -1.52E-03
8 OT DIIS 0.15E+00 1.4 0.00000629 -4404.3948380208 -5.62E-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: 0.0000014542
Total charge density g-space grids: 0.0000014542
Overlap energy of the core charge distribution: 0.00001966233321
Self energy of the core charge distribution: -11221.21997975419799
Core Hamiltonian energy: 3297.09662823623694
Hartree energy: 4583.93338026962192
Exchange-correlation energy: -1064.20488643480803
Total energy: -4404.39483802081395
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4404.395003242329039
MD| ***************************************************************************
MD| Step number 2
MD| Time [fs] 1.000000
MD| Conserved quantity [hartree] -0.440319281636E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 13.673115 53.010642
MD| Energy drift per atom [K] -0.107296274930E+03 -0.536481374651E+02
MD| Potential energy [hartree] -0.440439500324E+04 -0.440435626033E+04
MD| Kinetic energy [hartree] 0.120218688213E+01 0.116417466228E+01
MD| Temperature [K] 329.961008 319.527896
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 0.00015826 -4404.2464601622 -4.40E+03
2 OT DIIS 0.15E+00 1.4 0.00013400 -4404.2823636787 -3.59E-02
3 OT DIIS 0.15E+00 2.1 0.00010648 -4404.3409815246 -5.86E-02
4 OT DIIS 0.15E+00 1.4 0.00008714 -4404.3911062123 -5.01E-02
5 OT DIIS 0.15E+00 1.4 0.00006221 -4404.4445860839 -5.35E-02
6 OT DIIS 0.15E+00 1.4 0.00003980 -4404.4746267703 -3.00E-02
7 OT DIIS 0.15E+00 1.4 0.00002594 -4404.4862348146 -1.16E-02
8 OT DIIS 0.15E+00 1.4 0.00001701 -4404.4904489044 -4.21E-03
9 OT DIIS 0.15E+00 1.4 0.00001218 -4404.4919497681 -1.50E-03
10 OT DIIS 0.15E+00 1.4 0.00000830 -4404.4927974927 -8.48E-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: 0.00001607567938
Self energy of the core charge distribution: -11221.21997975419799
Core Hamiltonian energy: 3290.55862747976335
Hartree energy: 4588.60686917079056
Exchange-correlation energy: -1062.43833046476857
Total energy: -4404.49279749273410
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4404.493192813453788
MD| ***************************************************************************
MD| Step number 3
MD| Time [fs] 1.500000
MD| Conserved quantity [hartree] -0.440319460207E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 17.394931 41.138738
MD| Energy drift per atom [K] -0.108030495268E+03 -0.717755900662E+02
MD| Potential energy [hartree] -0.440449319281E+04 -0.440440190449E+04
MD| Kinetic energy [hartree] 0.129859074556E+01 0.120898002337E+01
MD| Temperature [K] 356.420717 331.825503
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 0.00015321 -4404.4900034444 -4.40E+03
2 OT DIIS 0.15E+00 1.3 0.00010510 -4404.5202603853 -3.03E-02
3 OT DIIS 0.15E+00 1.3 0.00006894 -4404.5459507835 -2.57E-02
4 OT DIIS 0.15E+00 1.4 0.00004750 -4404.5618082424 -1.59E-02
5 OT DIIS 0.15E+00 1.4 0.00002783 -4404.5726487873 -1.08E-02
6 OT DIIS 0.15E+00 1.4 0.00001629 -4404.5765717256 -3.92E-03
7 OT DIIS 0.15E+00 1.4 0.00000972 -4404.5777699903 -1.20E-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: 0.0000028117
Total charge density g-space grids: 0.0000028117
Overlap energy of the core charge distribution: 0.00001168911222
Self energy of the core charge distribution: -11221.21997975419799
Core Hamiltonian energy: 3282.59595602968693
Hartree energy: 4594.32243101402855
Exchange-correlation energy: -1060.27618896889544
Total energy: -4404.57776999026646
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4404.578192643674811
MD| ***************************************************************************
MD| Step number 4
MD| Time [fs] 2.000000
MD| Conserved quantity [hartree] -0.440319677945E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 12.557970 33.993546
MD| Energy drift per atom [K] -0.108925756801E+03 -0.810631317500E+02
MD| Potential energy [hartree] -0.440457819264E+04 -0.440444597653E+04
MD| Kinetic energy [hartree] 0.138141319750E+01 0.125208831691E+01
MD| Temperature [K] 379.152774 343.657321
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 0.00006174 -4404.5900763586 -4.40E+03
2 OT DIIS 0.15E+00 1.3 0.00005062 -4404.5954671901 -5.39E-03
3 OT DIIS 0.15E+00 2.0 0.00003474 -4404.6041953833 -8.73E-03
4 OT DIIS 0.15E+00 1.4 0.00002380 -4404.6096676051 -5.47E-03
5 OT DIIS 0.15E+00 1.4 0.00001526 -4404.6127299592 -3.06E-03
6 OT DIIS 0.15E+00 1.4 0.00000977 -4404.6139687205 -1.24E-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: 0.00000766387913
Self energy of the core charge distribution: -11221.21997975419799
Core Hamiltonian energy: 3274.02689857643418
Hartree energy: 4600.52617481677953
Exchange-correlation energy: -1057.94707002341329
Total energy: -4404.61396872051864
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4404.614476504972117
MD| ***************************************************************************
MD| Step number 5
MD| Time [fs] 2.500000
MD| Conserved quantity [hartree] -0.440319770686E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 11.915978 29.578033
MD| Energy drift per atom [K] -0.109307075819E+03 -0.867119205637E+02
MD| Potential energy [hartree] -0.440461447650E+04 -0.440447967653E+04
MD| Kinetic energy [hartree] 0.141676964741E+01 0.128502458301E+01
MD| Temperature [K] 388.856964 352.697249
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 0.00005089 -4404.5710966432 -4.40E+03
2 OT DIIS 0.15E+00 1.3 0.00004160 -4404.5747725913 -3.68E-03
3 OT DIIS 0.15E+00 1.3 0.00002232 -4404.5813951589 -6.62E-03
4 OT DIIS 0.15E+00 1.3 0.00001330 -4404.5834313242 -2.04E-03
5 OT DIIS 0.15E+00 1.3 0.00000804 -4404.5841589748 -7.28E-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: 0.00000476321127
Self energy of the core charge distribution: -11221.21997975419799
Core Hamiltonian energy: 3265.82467108443961
Hartree energy: 4606.50892171895521
Exchange-correlation energy: -1055.69777678717537
Total energy: -4404.58415897476698
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4404.584421121297055
MD| ***************************************************************************
MD| Step number 6
MD| Time [fs] 3.000000
MD| Conserved quantity [hartree] -0.440319692391E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 9.611590 26.250292
MD| Energy drift per atom [K] -0.108985156069E+03 -0.904241264812E+02
MD| Potential energy [hartree] -0.440458442112E+04 -0.440449713396E+04
MD| Kinetic energy [hartree] 0.138749720933E+01 0.130210335406E+01
MD| Temperature [K] 380.822636 357.384814
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 0.00004737 -4404.4842762632 -4.40E+03
2 OT DIIS 0.15E+00 1.3 0.00003949 -4404.4874922782 -3.22E-03
3 OT DIIS 0.15E+00 1.3 0.00002146 -4404.4939252687 -6.43E-03
4 OT DIIS 0.15E+00 1.3 0.00001362 -4404.4959088069 -1.98E-03
5 OT DIIS 0.15E+00 1.3 0.00000908 -4404.4966840922 -7.75E-04
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -2047.9999961951 0.0000038049
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: 0.00000301336281
Self energy of the core charge distribution: -11221.21997975419799
Core Hamiltonian energy: 3258.62542428153711
Hartree energy: 4611.81446973011043
Exchange-correlation energy: -1053.71660136299215
Total energy: -4404.49668409217884
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4404.497057021068940
MD| ***************************************************************************
MD| Step number 7
MD| Time [fs] 3.500000
MD| Conserved quantity [hartree] -0.440319454669E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 9.602017 23.871967
MD| Energy drift per atom [K] -0.108007727198E+03 -0.929360694408E+02
MD| Potential energy [hartree] -0.440449705702E+04 -0.440449712297E+04
MD| Kinetic energy [hartree] 0.130251032772E+01 0.130216149315E+01
MD| Temperature [K] 357.496515 357.400771
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 0.00004302 -4404.3743020234 -4.40E+03
2 OT DIIS 0.15E+00 2.1 0.00003576 -4404.3769552210 -2.65E-03
3 OT DIIS 0.15E+00 1.3 0.00001698 -4404.3823699407 -5.41E-03
4 OT DIIS 0.15E+00 1.3 0.00001149 -4404.3834515120 -1.08E-03
5 OT DIIS 0.15E+00 1.3 0.00000812 -4404.3839816131 -5.30E-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: 0.00000208240262
Self energy of the core charge distribution: -11221.21997975419799
Core Hamiltonian energy: 3253.02604533983958
Hartree energy: 4615.97181775409535
Exchange-correlation energy: -1052.16186703519293
Total energy: -4404.38398161305304
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4404.384334293548818
MD| ***************************************************************************
MD| Step number 8
MD| Time [fs] 4.000000
MD| Conserved quantity [hartree] -0.440319199727E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 10.388719 22.186561
MD| Energy drift per atom [K] -0.106959495498E+03 -0.946889976979E+02
MD| Potential energy [hartree] -0.440438433429E+04 -0.440448302438E+04
MD| Kinetic energy [hartree] 0.119233701938E+01 0.128843343393E+01
MD| Temperature [K] 327.257542 353.632867
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 0.00004292 -4404.2745205524 -4.40E+03
2 OT DIIS 0.15E+00 1.3 0.00003566 -4404.2771525998 -2.63E-03
3 OT DIIS 0.15E+00 1.3 0.00002055 -4404.2820708439 -4.92E-03
4 OT DIIS 0.15E+00 1.3 0.00001375 -4404.2838291432 -1.76E-03
5 OT DIIS 0.15E+00 1.3 0.00000992 -4404.2846212117 -7.92E-04
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -2047.9999961335 0.0000038665
Core density on regular grids: 2048.0000000029 0.0000000029
Total charge density on r-space grids: 0.0000038694
Total charge density g-space grids: 0.0000038694
Overlap energy of the core charge distribution: 0.00000165737848
Self energy of the core charge distribution: -11221.21997975419799
Core Hamiltonian energy: 3249.20724503486508
Hartree energy: 4618.83534782349761
Exchange-correlation energy: -1051.10723597327706
Total energy: -4404.28462121173470
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4404.285168072301531
MD| ***************************************************************************
MD| Step number 9
MD| Time [fs] 4.500000
MD| Conserved quantity [hartree] -0.440318979648E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 9.591771 20.787140
MD| Energy drift per atom [K] -0.106054608216E+03 -0.959518433110E+02
MD| Potential energy [hartree] -0.440428516807E+04 -0.440446104035E+04
MD| Kinetic energy [hartree] 0.109537158733E+01 0.126698211764E+01
MD| Temperature [K] 300.643700 347.745182
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 0.00004129 -4404.2220369700 -4.40E+03
2 OT DIIS 0.15E+00 1.3 0.00003468 -4404.2244890175 -2.45E-03
3 OT DIIS 0.15E+00 1.3 0.00001886 -4404.2295349554 -5.05E-03
4 OT DIIS 0.15E+00 1.3 0.00001305 -4404.2309967097 -1.46E-03
5 OT DIIS 0.15E+00 1.3 0.00000960 -4404.2317349947 -7.38E-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: 0.00000155876489
Self energy of the core charge distribution: -11221.21997975419799
Core Hamiltonian energy: 3247.44514422143266
Hartree energy: 4620.16071633958381
Exchange-correlation energy: -1050.61761736024164
Total energy: -4404.23173499465884
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4404.232297405999816
MD| ***************************************************************************
MD| Step number 10
MD| Time [fs] 5.000000
MD| Conserved quantity [hartree] -0.440318878202E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 9.574432 19.665869
MD| Energy drift per atom [K] -0.105637497455E+03 -0.969204087254E+02
MD| Potential energy [hartree] -0.440423229741E+04 -0.440443816605E+04
MD| Kinetic energy [hartree] 0.104351538203E+01 0.124463544408E+01
MD| Temperature [K] 286.410867 341.611751
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 710120577024 0.0% 100.0% 0.0%
flops 9 x 9 x 32 710120577024 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 5962618884096 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 93.769750E+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 3344451528 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 1.245229E+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 3175955098256
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.
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-------------------------------------------------------------------------------
- -
- GRID STATISTICS -
- -
-------------------------------------------------------------------------------
LP KERNEL BACKEND COUNT PERCENT
1 collocate ortho REF 68357828 21.24%
1 integrate ortho REF 65733074 20.43%
2 integrate ortho REF 44817556 13.93%
2 collocate ortho REF 42602749 13.24%
0 collocate ortho REF 37847270 11.76%
0 integrate ortho REF 34595823 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%
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MEMORY| Estimated peak process memory [MiB] 1179
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- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 3992 58081.
MP_Allreduce 11159 809.
MP_Sync 170
MP_Alltoall 2226 2588104.
MP_ISendRecv 48640 18752.
MP_Wait 66796
MP_comm_split 83
MP_ISend 16020 108028.
MP_IRecv 16020 108028.
-------------------------------------------------------------------------------
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- -
- R E F E R E N C E S -
- -
-------------------------------------------------------------------------------
CP2K version 8.2, 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
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- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.056 0.078 197.120 197.121
qs_mol_dyn_low 1 2.0 0.004 0.008 196.703 196.715
qs_forces 11 3.9 0.003 0.003 196.583 196.586
qs_energies 11 4.9 0.001 0.001 189.582 189.612
scf_env_do_scf 11 5.9 0.001 0.010 176.214 176.220
scf_env_do_scf_inner_loop 117 6.6 0.003 0.077 159.547 159.549
velocity_verlet 10 3.0 0.001 0.008 122.686 122.687
dbcsr_multiply_generic 2507 12.6 0.185 0.202 108.165 109.521
qs_scf_new_mos 117 7.6 0.001 0.001 93.102 93.929
qs_scf_loop_do_ot 117 8.6 0.001 0.001 93.101 93.927
multiply_cannon 2507 13.6 0.331 0.400 85.350 88.723
ot_scf_mini 117 9.6 0.003 0.004 85.282 86.052
multiply_cannon_loop 2507 14.6 0.861 0.983 81.084 84.267
ot_mini 117 10.6 0.001 0.001 51.558 52.457
mp_waitall_1 291448 16.2 44.315 52.159 44.315 52.159
rebuild_ks_matrix 128 8.3 0.001 0.001 50.172 50.626
qs_ks_build_kohn_sham_matrix 128 9.3 0.017 0.019 50.172 50.626
qs_ks_update_qs_env 128 7.6 0.001 0.001 45.373 45.791
multiply_cannon_metrocomm3 60168 15.6 0.194 0.214 32.444 44.576
multiply_cannon_multrec 60168 15.6 36.340 42.168 36.369 42.202
sum_up_and_integrate 128 10.3 0.115 0.158 29.983 30.056
integrate_v_rspace 128 11.3 0.004 0.006 29.867 29.947
qs_rho_update_rho 128 7.7 0.001 0.001 27.496 27.720
calculate_rho_elec 128 8.7 0.062 0.088 27.495 27.719
qs_ot_get_derivative 117 11.6 0.002 0.003 26.277 27.080
apply_preconditioner_dbcsr 128 12.6 0.000 0.001 25.678 26.586
apply_single 128 13.6 0.001 0.001 25.677 26.586
ot_diis_step 117 11.6 0.005 0.005 25.026 25.028
grid_integrate_task_list 128 12.3 19.591 20.163 19.591 20.163
grid_collocate_task_list 128 9.7 17.818 18.449 17.818 18.449
make_m2s 5014 13.6 0.165 0.172 17.284 17.744
init_scf_loop 11 6.9 0.000 0.000 16.575 16.576
make_images 5014 14.6 0.389 0.417 14.268 14.802
qs_ot_get_p 128 10.4 0.001 0.002 11.664 12.668
qs_ot_get_derivative_diag 77 12.4 0.003 0.004 11.278 11.850
multiply_cannon_metrocomm1 60168 15.6 0.134 0.157 5.682 11.729
rs_pw_transfer 1046 11.9 0.016 0.020 9.781 10.826
prepare_preconditioner 11 7.9 0.000 0.000 10.647 10.736
make_preconditioner 11 8.9 0.000 0.000 10.647 10.736
init_scf_run 11 5.9 0.000 0.017 10.253 10.254
scf_env_initial_rho_setup 11 6.9 0.000 0.010 10.253 10.254
make_full_inverse_cholesky 11 9.9 0.000 0.000 9.935 10.048
mp_isend_dv 135176 16.4 6.261 9.494 6.261 9.494
calculate_dm_sparse 128 9.5 0.001 0.001 8.616 9.089
wfi_extrapolate 11 7.9 0.001 0.001 8.962 8.963
density_rs2pw 128 9.7 0.008 0.009 7.709 8.713
make_images_data 5014 15.6 0.085 0.095 7.417 8.491
pw_transfer 1547 11.6 0.139 0.153 7.481 7.762
hybrid_alltoall_any 5200 16.5 0.367 2.723 6.554 7.754
potential_pw2rs 128 12.3 0.020 0.023 7.640 7.668
fft_wrap_pw1pw2 1291 12.7 0.013 0.026 7.179 7.469
multiply_cannon_metrocomm4 55154 15.6 0.243 0.274 4.326 7.375
qs_ot_p2m_diag 83 11.4 0.060 0.077 7.285 7.309
qs_ot_get_orbitals 117 10.6 0.001 0.001 6.872 7.101
mp_sum_l 12218 13.4 3.261 6.650 3.261 6.650
cp_dbcsr_syevd 83 12.4 0.007 0.011 6.571 6.593
fft_wrap_pw1pw2_140 523 13.2 0.517 0.595 6.083 6.414
cp_fm_syevd 83 13.4 0.001 0.001 6.402 6.407
cp_fm_redistribute_end 83 14.4 4.982 6.292 4.992 6.293
cp_fm_syevd_base 83 14.4 1.289 6.195 1.289 6.195
fft3d_ps 1291 14.7 2.223 2.715 5.924 6.172
mp_alltoall_d11v 2415 14.1 4.987 6.006 4.987 6.006
cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 5.803 5.810
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 5.129 5.160
cp_fm_cholesky_invert 11 10.9 5.107 5.109 5.107 5.109
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.903 5.000
qs_ot_get_derivative_taylor 40 13.0 0.002 0.002 4.668 4.901
mp_sum_d 4457 12.1 2.420 4.364 2.420 4.364
-------------------------------------------------------------------------------
The number of warnings for this run is : 2
-------------------------------------------------------------------------------
**** **** ****** ** PROGRAM ENDED AT 2022-02-16 12:17:37.819
***** ** *** *** ** PROGRAM RAN ON ac0154
** **** ****** PROGRAM RAN BY plgczuchr
***** ** ** ** ** PROGRAM PROCESS ID 336977
**** ** ******* ** PROGRAM STOPPED IN /host_pwd
Test completed, rc=0, 197.121 s