[CP2K-user] CUDA RUNTIME API error: EventRecord failed with error cudaErrorInvalidResourceHandle
singlebook
chenw... at gmail.com
Fri Feb 5 09:54:47 UTC 2021
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 48
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 2021-02-04
09:18:01.088
***** ** *** *** ** PROGRAM STARTED ON
k172
** **** ****** PROGRAM STARTED BY
chenwei
***** ** ** ** ** PROGRAM PROCESS ID
52126
**** ** ******* ** PROGRAM STARTED IN /ncsfs02/chenwei/Machine
Learning/CP2
K/SiC
CP2K| version string: CP2K
version 8.1
CP2K| source code revision number:
git:0b61f2f
CP2K| cp2kflags: omp libint fftw3 libxc elpa parallel mpi3 scalapack xsmm
plume
CP2K| d2 spglib libvori libbqb
CP2K| is freely available from
https://www.cp2k.org/
CP2K| Program compiled at Thu Feb 4 08:49:28 CST
2021
CP2K| Program compiled on
k172
CP2K| Program compiled for
local
CP2K| Data directory path
/home/chenwei/src/cp2k-8.1/data
CP2K| Input file name
SiC.inp
GLOBAL| Force Environment
number 1
GLOBAL| Basis set file name
BASIS_SET
GLOBAL| Potential file name
GTH_POTENTIALS
GLOBAL| MM Potential file name
MM_POTENTIAL
GLOBAL| Coordinate file name
__STD_INPUT__
GLOBAL| Method name
CP2K
GLOBAL| Project name
SiC_AIMD
GLOBAL| Preferred FFT library
FFTW3
GLOBAL| Preferred diagonalization lib.
ELPA
GLOBAL| Run
type MD
GLOBAL| All-to-all communication in single
precision F
GLOBAL| FFTs using library dependent
lengths F
GLOBAL| Global print
level LOW
GLOBAL| MPI I/O
enabled T
GLOBAL| Total number of message passing
processes 48
GLOBAL| Number of threads for this
process 1
GLOBAL| This output is from
process 0
GLOBAL| CPU model name Intel(R) Xeon(R) CPU E5-2680 v4 @
2.40GHz
GLOBAL| CPUID
1002
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max
average
MEMORY| MemTotal 131748504 131748504 131748504
131748504
MEMORY| MemFree 67523260 67523260 67523260
67523260
MEMORY| Buffers 4712 4712 4712
4712
MEMORY| Cached 56159648 56159648 56159648
56159648
MEMORY| Slab 2740508 2740508 2740508
2740508
MEMORY| SReclaimable 2447544 2447544 2447544
2447544
MEMORY| MemLikelyFree 126135164 126135164 126135164
126135164
GENERATE| Preliminary Number of Bonds
generated: 0
GENERATE| Achieved consistency in connectivity generation.
*******************************************************************************
*******************************************************************************
**
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## **
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## **
** ## ## ##
###### **
** ## ## ## ## ## ##### ## ## #### ## #####
##### **
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## **
** ## ## ## ## ## ## ## #### ### ## ######
###### **
** ## ### ## ## ## ## ## ## ## ## ##
## **
** ####### ##### ## ##### ## ## #### ## #####
## **
** ##
## **
**
**
** ... make the atoms
dance **
**
**
** Copyright (C) by CP2K developers group (2000 -
2020) **
** J. Chem. Phys. 152, 194103
(2020) **
**
**
*******************************************************************************
TOTAL NUMBERS AND MAXIMUM NUMBERS
Total number of - Atomic
kinds: 2
-
Atoms: 64
- Shell
sets: 128
-
Shells: 320
- Primitive Cartesian
functions: 320
- Cartesian basis
functions: 896
- Spherical basis
functions: 832
Maximum angular momentum of- Orbital basis
functions: 2
- Local part of the GTH
pseudopotential: 2
- Non-local part of the GTH
pseudopotential: 2
SCF PARAMETERS Density guess:
ATOMIC
--------------------------------------------------------
max_scf: 300
max_scf_history: 0
max_diis: 4
--------------------------------------------------------
eps_scf:
1.00E-07
eps_scf_history:
0.00E+00
eps_diis:
1.00E-01
eps_eigval:
1.00E-05
--------------------------------------------------------
level_shift [a.u.]:
0.00
--------------------------------------------------------
Mixing method:
BROYDEN_MIXING
charge density mixing in
g-space
--------------------------------------------------------
No outer SCF
PW_GRID| Information for grid
number 1
PW_GRID| Grid distributed over 48
processors
PW_GRID| Real space group dimensions
48 1
PW_GRID| the grid is
blocked: NO
PW_GRID| Cutoff [a.u.]
150.0
PW_GRID| spherical
cutoff: NO
PW_GRID| Bounds 1 -48 47
Points: 96
PW_GRID| Bounds 2 -48 47
Points: 96
PW_GRID| Bounds 3 -48 47
Points: 96
PW_GRID| Volume element (a.u.^3) 0.5016E-02 Volume (a.u.^3)
4437.6722
PW_GRID| Grid span
FULLSPACE
PW_GRID| Distribution Average
Max Min
PW_GRID| G-Vectors 18432.0 18432
18432
PW_GRID| G-Rays 192.0
192 192
PW_GRID| Real Space Points 18432.0 18432
18432
PW_GRID| Information for grid
number 2
PW_GRID| Number of the reference
grid 1
PW_GRID| Grid distributed over 48
processors
PW_GRID| Real space group dimensions
48 1
PW_GRID| the grid is
blocked: NO
PW_GRID| Cutoff [a.u.]
50.0
PW_GRID| spherical
cutoff: NO
PW_GRID| Bounds 1 -27 26
Points: 54
PW_GRID| Bounds 2 -27 26
Points: 54
PW_GRID| Bounds 3 -27 26
Points: 54
PW_GRID| Volume element (a.u.^3) 0.2818E-01 Volume (a.u.^3)
4437.6722
PW_GRID| Grid span
FULLSPACE
PW_GRID| Distribution Average
Max Min
PW_GRID| G-Vectors 3280.5 3402
3186
PW_GRID| G-Rays 60.8
63 59
PW_GRID| Real Space Points 3280.5 5832
2916
PW_GRID| Information for grid
number 3
PW_GRID| Number of the reference
grid 1
PW_GRID| Grid distributed over 48
processors
PW_GRID| Real space group dimensions
6 8
PW_GRID| the grid is
blocked: NO
PW_GRID| Cutoff [a.u.]
16.7
PW_GRID| spherical
cutoff: NO
PW_GRID| Bounds 1 -16 15
Points: 32
PW_GRID| Bounds 2 -16 15
Points: 32
PW_GRID| Bounds 3 -16 15
Points: 32
PW_GRID| Volume element (a.u.^3) 0.1354 Volume (a.u.^3)
4437.6722
PW_GRID| Grid span
FULLSPACE
PW_GRID| Distribution Average
Max Min
PW_GRID| G-Vectors 682.7
704 640
PW_GRID| G-Rays 21.3
22 20
PW_GRID| Real Space Points 682.7
768 640
PW_GRID| Information for grid
number 4
PW_GRID| Number of the reference
grid 1
PW_GRID| Grid distributed over 48
processors
PW_GRID| Real space group dimensions
6 8
PW_GRID| the grid is
blocked: NO
PW_GRID| Cutoff
[a.u.] 5.6
PW_GRID| spherical
cutoff: NO
PW_GRID| Bounds 1 -9 8
Points: 18
PW_GRID| Bounds 2 -9 8
Points: 18
PW_GRID| Bounds 3 -9 8
Points: 18
PW_GRID| Volume element (a.u.^3) 0.7609 Volume (a.u.^3)
4437.6722
PW_GRID| Grid span
FULLSPACE
PW_GRID| Distribution Average
Max Min
PW_GRID| G-Vectors 121.5
144 108
PW_GRID| G-Rays 6.8
8 6
PW_GRID| Real Space Points 121.5
162 108
POISSON| Solver
PERIODIC
POISSON|
Periodicity XYZ
RS_GRID| Information for grid
number 1
RS_GRID| Bounds 1 -48 47
Points: 96
RS_GRID| Bounds 2 -48 47
Points: 96
RS_GRID| Bounds 3 -48 47
Points: 96
RS_GRID| Real space distribution over 6
groups
RS_GRID| Real space distribution along
direction 2
RS_GRID| Border
size 26
RS_GRID| Real space distribution over 8
groups
RS_GRID| Real space distribution along
direction 3
RS_GRID| Border
size 26
RS_GRID| Distribution Average
Max Min
RS_GRID| Planes 68.0
68 68
RS_GRID| Distribution Average
Max Min
RS_GRID| Planes 64.0
64 64
RS_GRID| Information for grid
number 2
RS_GRID| Bounds 1 -27 26
Points: 54
RS_GRID| Bounds 2 -27 26
Points: 54
RS_GRID| Bounds 3 -27 26
Points: 54
RS_GRID| Real space fully replicated
RS_GRID| Group
size 1
RS_GRID| Information for grid
number 3
RS_GRID| Bounds 1 -16 15
Points: 32
RS_GRID| Bounds 2 -16 15
Points: 32
RS_GRID| Bounds 3 -16 15
Points: 32
RS_GRID| Real space fully replicated
RS_GRID| Group
size 1
RS_GRID| Information for grid
number 4
RS_GRID| Bounds 1 -9 8
Points: 18
RS_GRID| Bounds 2 -9 8
Points: 18
RS_GRID| Bounds 3 -9 8
Points: 18
RS_GRID| Real space fully replicated
RS_GRID| Group
size 1
MD_PAR| Molecular dynamics protocol (MD input parameters)
MD_PAR| Ensemble
type NVT
MD_PAR| Number of time steps
10000
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 10
step(s)
MD_PAR| File type Print frequency [steps] File
names
MD_PAR| Coordinates 10
SiC_AIMD-pos-1.xyz
MD_PAR| Velocities 10
SiC_AIMD-vel-1.xyz
MD_PAR| Energies 10
SiC_AIMD-1.ener
MD_PAR| Dump 20
SiC_AIMD-1.restart
ROT| Rotational analysis information
ROT| Principal axes and moments of inertia [a.u.]
ROT| 1 2 3
ROT| Eigenvalues 9.86893119935E+07 1.19427476747E+08
1.19427476747E+08
ROT| x 0.577350269190 -0.408248290464
0.707106781187
ROT| y 0.577350269190 -0.408248290464
-0.707106781187
ROT| z 0.577350269190 0.816496580928
0.000000000000
ROT| Number of rotovibrational
vectors 6
DOF| Calculation of degrees of freedom
DOF| Number of
atoms 64
DOF| Number of intramolecular
constraints 0
DOF| Number of intermolecular
constraints 0
DOF| Invariants (translations +
rotations) 3
DOF| Degrees of
freedom 189
DOF| Restraints information
DOF| Number of intramolecular
restraints 0
DOF| Number of intermolecular
restraints 0
THERMOSTAT| Thermostat information for PARTICLES
THERMOSTAT| Type of thermostat
Nose-Hoover-Chains
THERMOSTAT| Nose-Hoover-Chain
length 3
THERMOSTAT| Nose-Hoover-Chain time constant [fs]
1000.000000
THERMOSTAT| Order of Yoshida
integrator 3
THERMOSTAT| Number of multiple time
steps 2
THERMOSTAT| Initial potential energy
0.000000000000E+00
THERMOSTAT| Initial kinetic energy
0.475022301493E-03
THERMOSTAT| End of thermostat information for PARTICLES
MD_VEL| Velocities initialization
MD_VEL| Initial temperature [K]
300.000000
MD_VEL| COM velocity 0.0000000000 -0.0000000000
-0.0000000000
Number of
electrons: 256
Number of occupied
orbitals: 128
Number of molecular
orbitals: 128
Number of orbital
functions: 832
Number of independent orbital
functions: 832
Extrapolation method: initial_guess
-------------------------------------------------------------------------------
-
-
- DBCSR
STATISTICS -
-
-
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS
SMM ACC
flops 13 x 32 x 13 7086601666560 0.0% 100.0%
0.0%
flops 13 x 13 x 32 9891694059520 0.0% 100.0%
0.0%
flops inhomo. stacks 0 0.0% 0.0%
0.0%
flops total 16.978296E+12 0.0% 100.0%
0.0%
flops max/rank 732.153860E+09 0.0% 100.0%
0.0%
matmuls inhomo. stacks 0 0.0% 0.0%
0.0%
matmuls total 1569738880 0.0% 100.0%
0.0%
number of processed stacks 28782912 0.0% 100.0%
0.0%
average stack size 0.0 54.5
0.0
marketing flops 26.595494E+12
-------------------------------------------------------------------------------
# multiplications 149911
max memory usage/rank 153.088000E+06
# max total images/rank 3
# max 3D layers 1
# MPI messages exchanged 143914560
MPI messages size (bytes):
total size 3.855411E+12
min size 0.000000E+00
max size 137.904000E+03
average size 26.789580E+03
MPI breakdown and total messages size (bytes):
size <= 128 81866560 0
128 < size <= 8192 0 0
8192 < size <= 32768 21587184 383158124544
32768 < size <= 131072 36941696 2980859518208
131072 < size <= 4194304 3519120 485300724480
4194304 < size <= 16777216 0 0
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: 48 Suggested: 49 100 ***
-------------------------------------------------------------------------------
-
-
- DBCSR MESSAGE PASSING
PERFORMANCE -
-
-
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Bcast 3 12.
MP_Allreduce 869441 8.
MP_Alltoall 3098138 32851.
MP_ISend 7195728 12717.
MP_IRecv 7195728 11224.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
-
-
- GRID
STATISTICS -
-
-
-------------------------------------------------------------------------------
LP KERNEL BACKEND COUNT
PERCENT
2 collocate ortho REF 9708713949
36.60%
4 integrate ortho REF 529879041
2.00%
4 collocate ortho REF 221635148
0.84%
2 integrate ortho REF 8736976861
32.94%
0 collocate general REF 30723072
0.12%
1 integrate general REF 30723072
0.12%
5 integrate ortho REF 22183061
0.08%
3 integrate ortho REF 3942635281
14.86%
3 collocate ortho REF 3301325147
12.45%
-------------------------------------------------------------------------------
MEMORY| Estimated peak process memory
[MiB] 146
-------------------------------------------------------------------------------
---- MULTIGRID INFO
----
-------------------------------------------------------------------------------
count for grid 1: 110066116 cutoff [a.u.]
150.00
count for grid 2: 519820015 cutoff [a.u.]
50.00
count for grid 3: 459986613 cutoff [a.u.]
16.67
count for grid 4: 235051958 cutoff [a.u.]
5.56
total gridlevel count : 1324924702
-------------------------------------------------------------------------------
-
-
- MESSAGE PASSING
PERFORMANCE -
-
-
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 203792 2218.
MP_Allreduce 1459647 265.
MP_Sync 4
MP_Alltoall 1818671 396307.
MP_ISendRecv 28177722 18032.
MP_Wait 42247738
MP_ISend 12750952 57626.
MP_IRecv 12750952 57626.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
-
-
- T I M I N
G -
-
-
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL
TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE
MAXIMUM
CP2K 1 1.0 0.01 0.01 66822.69
66823.04
qs_mol_dyn_low 1 2.0 0.34 0.37 66822.51
66822.86
velocity_verlet 10000 3.0 1.48 5.04 66810.62
66811.08
qs_forces 10001 4.0 0.98 1.02 66806.91
66807.26
qs_energies 10001 5.0 0.88 1.24 59685.56
59686.71
scf_env_do_scf 10001 6.0 0.94 1.73 54615.83
54617.31
scf_env_do_scf_inner_loop 89920 7.0 4.83 26.14 54614.78
54616.21
rebuild_ks_matrix 99921 8.7 0.40 0.46 25783.42
25795.09
qs_ks_build_kohn_sham_matrix 99921 9.7 13.65 14.24 25783.02
25794.65
qs_rho_update_rho 99921 8.1 0.53 0.65 25411.34
25412.68
calculate_rho_elec 99921 9.1 10.26 10.68 25410.81
25412.19
sum_up_and_integrate 99921 10.7 10.04 11.19 24320.21
24334.14
integrate_v_rspace 99921 11.7 3.82 4.21 24309.99
24324.85
qs_ks_update_qs_env 89920 8.0 0.78 0.91 22462.31
22473.54
grid_collocate_task_list 99921 10.1 18451.53 18769.98 18451.53
18769.98
grid_integrate_task_list 99921 12.7 16303.94 16394.84 16303.94
16394.84
rs_pw_transfer 819370 12.3 15.23 17.78 11655.48
12071.19
qs_scf_new_mos 89920 8.0 1.71 1.94 8270.35
8321.12
eigensolver 89920 9.0 5.28 7.69 7862.09
7870.32
density_rs2pw 99921 10.1 6.01 6.82 6836.50
7045.41
cp_fm_diag_elpa 89920 10.0 0.64 0.79 6757.80
6804.53
cp_fm_diag_elpa_base 89920 11.0 6676.81 6729.03 6756.91
6803.67
mp_waitany ******* 14.1 5758.84 6457.62 5758.84
6457.62
potential_pw2rs 99921 12.7 6.04 6.56 5839.37
5848.24
rs_pw_transfer_RS2PW_150 109922 11.9 1068.20 1206.58 5210.54
5627.18
rs_pw_transfer_PW2RS_150 109922 14.3 1943.71 2063.73 4455.92
4497.89
build_core_hamiltonian_matrix_ 10001 5.0 0.39 0.44 2865.88
3438.38
qs_ks_update_qs_env_forces 10001 5.0 0.05 0.06 3365.19
3366.37
init_scf_run 10001 6.0 0.61 0.93 3252.05
3253.43
scf_env_initial_rho_setup 10001 7.0 0.24 1.03 3175.29
3176.49
wfi_extrapolate 10001 8.0 0.91 1.00 3104.21
3104.23
pw_transfer 1288972 11.8 67.54 70.98 2676.70
2707.44
fft_wrap_pw1pw2 1089130 12.8 10.61 11.18 2555.45
2585.55
mp_alltoall_d11v 1529045 12.0 2279.64 2399.42 2279.64
2399.42
fft_wrap_pw1pw2_150 489604 13.2 220.23 228.66 2227.19
2283.38
rs_gather_matrices 99921 12.7 10.55 14.72 2150.73
2276.05
build_core_ppnl_forces 10001 6.0 1724.02 2032.14 1724.02
2032.14
fft3d_ps 1089130 14.8 824.46 858.66 1971.84
1994.23
mp_sum_d 869728 10.8 1050.61 1821.39 1050.61
1821.39
qs_energies_init_hamiltonians 10001 6.0 0.17 0.19 1767.07
1767.08
mp_waitall_1 ******* 14.6 1405.52 1749.18 1405.52
1749.18
calculate_ecore_overlap 20002 6.0 0.24 0.35 885.01
1685.36
-------------------------------------------------------------------------------
The number of warnings for this run is : 1
On Friday, February 5, 2021 at 5:43:48 PM UTC+8 Alfio Lazzaro wrote:
> Well, what I need is the top (let's say up to "SCF WAVEFUNCTION
> OPTIMIZATION") and the bottom of the logs (starting at "DBCSR STATISTICS").
>
> Il giorno venerdì 5 febbraio 2021 alle 09:24:34 UTC+1 singlebook ha
> scritto:
>
>> Hello, Alfio,
>>
>> Yes, there are 12 MPI ranks, each rank has only one thread.
>> The output file is too large to upload, I only put the head information
>> for the cpu version here, those files for gpu are not saved for the moment.
>> Whenever the workstation is idle, I will do more tests.
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>> *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 48 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 2021-02-04 09:18:01.088 *****
>> ** *** *** ** PROGRAM STARTED ON
>> k172 ** **** ****** PROGRAM STARTED
>> BY chenwei ***** ** ** ** ** PROGRAM
>> PROCESS ID 52126 **** ** ******* **
>> PROGRAM STARTED IN /ncsfs02/chenwei/Machine
>> Learning/CP2 K/SiC CP2K| version
>> string: CP2K version 8.1 CP2K|
>> source code revision number:
>> git:0b61f2f CP2K| cp2kflags: omp libint fftw3 libxc elpa parallel mpi3
>> scalapack xsmm plume CP2K| d2 spglib libvori libbqb CP2K| is
>> freely available from https://www.cp2k.org/
>> <https://www.cp2k.org/> CP2K| Program compiled at
>> Thu Feb 4 08:49:28 CST 2021 CP2K| Program compiled
>> on k172 CP2K| Program
>> compiled for local CP2K|
>> Data directory path
>> /home/chenwei/src/cp2k-8.1/data CP2K| Input file
>> name SiC.inp GLOBAL|
>> Force Environment number
>> 1 GLOBAL| Basis set file name
>> BASIS_SET GLOBAL| Potential file name
>> GTH_POTENTIALS GLOBAL| MM Potential file
>> name MM_POTENTIAL GLOBAL| Coordinate
>> file name __STD_INPUT__ GLOBAL| Method
>> name CP2K GLOBAL|
>> Project name
>> SiC_AIMD GLOBAL| Preferred FFT
>> library FFTW3 GLOBAL| Preferred
>> diagonalization lib. ELPA GLOBAL| Run
>> type MD GLOBAL|
>> All-to-all communication in single precision
>> F GLOBAL| FFTs using library dependent
>> lengths F GLOBAL| Global print
>> level LOW GLOBAL| MPI I/O
>> enabled T GLOBAL|
>> Total number of message passing processes
>> 48 GLOBAL| Number of threads for this
>> process 1 GLOBAL| This output is from
>> process 0 GLOBAL| CPU model
>> name Intel(R) Xeon(R) CPU E5-2680 v4 @ 2.40GHz GLOBAL|
>> CPUID
>> 1002 MEMORY| system memory details [Kb] MEMORY| rank
>> 0 min max average MEMORY| MemTotal
>> 131748504 131748504 131748504 131748504 MEMORY|
>> MemFree 67523260 67523260 67523260
>> 67523260 MEMORY| Buffers 4712 4712
>> 4712 4712 MEMORY| Cached 56159648 56159648
>> 56159648 56159648 MEMORY| Slab 2740508
>> 2740508 2740508 2740508 MEMORY| SReclaimable
>> 2447544 2447544 2447544 2447544 MEMORY|
>> MemLikelyFree 126135164 126135164 126135164
>> 126135164 GENERATE| Preliminary Number of Bonds
>> generated: 0 GENERATE| Achieved consistency in
>> connectivity generation.*
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>>
>>
>> * SCF WAVEFUNCTION OPTIMIZATION Step Update method Time
>> Convergence Total energy Change
>> ------------------------------------------------------------------------------
>> 1 NoMix/Diag. 0.40E+00 0.3 3.80220882 -317.7175159821
>> -3.18E+02 2 Broy./Diag. 0.40E+00 0.6 0.43368094
>> -291.0370906460 2.67E+01 3 Broy./Diag. 0.40E+00 0.6
>> 0.23506554 -308.2043627628 -1.72E+01 4 Broy./Diag. 0.40E+00
>> 0.6 0.26390650 -309.7756477106 -1.57E+00 5 Broy./Diag.
>> 0.40E+00 0.6 0.00311711 -310.0196552337 -2.44E-01 6
>> Broy./Diag. 0.40E+00 0.6 0.01762115 -309.8687051316
>> 1.51E-01 7 Broy./Diag. 0.40E+00 0.6 0.00055086
>> -309.8505587170 1.81E-02 8 Broy./Diag. 0.40E+00 0.6
>> 0.00030811 -309.8516271774 -1.07E-03 9 Broy./Diag. 0.40E+00
>> 0.6 0.00001506 -309.8519055144 -2.78E-04 10 Broy./Diag.
>> 0.40E+00 0.6 0.00000129 -309.8519255844 -2.01E-05 11
>> Broy./Diag. 0.40E+00 0.6 0.00000032 -309.8519300365
>> -4.45E-06 12 Broy./Diag. 0.40E+00 0.6 0.00000002
>> -309.8519304271 -3.91E-07 *** SCF run converged in 12 steps ****
>>
>> Best wishes,
>>
>> Wei
>>
>>
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