[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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**
 **                                                ... 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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