DBCSR| CPU Multiplication driver XSMM (U)
DBCSR| Multrec recursion limit 512 (U)
DBCSR| Multiplication stack size 1000 (D)
DBCSR| Maximum elements for images UNLIMITED (U)
DBCSR| Multiplicative factor virtual images 1 (U)
DBCSR| Use multiplication densification T (D)
DBCSR| Multiplication size stacks 3 (U)
DBCSR| Use memory pool for CPU allocation F (U)
DBCSR| Number of 3D layers SINGLE (U)
DBCSR| Use MPI memory allocation F (U)
DBCSR| Use RMA algorithm F (U)
DBCSR| Use Communication thread T (U)
DBCSR| Communication thread load 42 (D)
DBCSR| MPI: My process id 0
DBCSR| MPI: Number of processes 8
DBCSR| OMP: Current number of threads 13
DBCSR| OMP: Max number of threads 13
DBCSR| Split modifier for TAS multiplication algorithm 1.0E+00 (U)
SIRIUS 7.3.2, git hash:
https://api.github.com/repos/electronic-structure/SIRIUS/git/ref/tags/v7.3.2 **** **** ****** ** PROGRAM STARTED AT 2023-06-29 18:25:42.062
***** ** *** *** ** PROGRAM STARTED ON ubuntua
** **** ****** PROGRAM STARTED BY jibiaoli
***** ** ** ** ** PROGRAM PROCESS ID 333548
**** ** ******* ** PROGRAM STARTED IN /home/jibiaoli/calc/test
CP2K| version string: CP2K version 2023.1
CP2K| source code revision number: git:b888bd8
CP2K| cp2kflags: omp fftw3 libxc pexsi elpa parallel scalapack cosma xsmm max_c
CP2K| ontr=4 plumed2 spglib mkl sirius libvori libbqb libvdwxc
CP2K| is freely available from
https://www.cp2k.org/ CP2K| Program compiled at 2023年 06月 28日 星期三 23:59:21 CST
CP2K| Program compiled on ubuntua
CP2K| Program compiled for Linux-intel-x86_64
CP2K| Data directory path /home/jibiaoli/codes/cp2k-2023.1/data
CP2K| Input file name copper.inp
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name BASIS_SET
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 FCC_Copper
GLOBAL| Run type CELL_OPT
GLOBAL| FFT library FFTW3
GLOBAL| Diagonalization library ELPA
GLOBAL| DGEMM library BLAS
GLOBAL| Minimum number of eigenvectors for ELPA usage 16
GLOBAL| Orthonormality check for eigenvectors DISABLED
GLOBAL| Matrix multiplication library COSMA
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 8
GLOBAL| Number of threads for this process 13
GLOBAL| This output is from process 0
GLOBAL| Stack size for threads created by OpenMP (OMP_STACKSIZE) default
GLOBAL| CPU model name Intel(R) Xeon(R) Platinum 8171M CPU @ 2.30GHz
GLOBAL| CPUID 1003
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 98585440 98585440 98585440 98585440
MEMORY| MemFree 57901124 57901124 57901124 57901124
MEMORY| Buffers 521896 521896 521896 521896
MEMORY| Cached 29522272 29522272 29522272 29522272
MEMORY| Slab 2499004 2499004 2499004 2499004
MEMORY| SReclaimable 1413276 1413276 1413276 1413276
MEMORY| MemLikelyFree 89358568 89358568 89358568 89358568
GENERATE| Preliminary Number of Bonds generated: 0
GENERATE| Achieved consistency in connectivity generation.
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** SIRIUS: Domain specific library for electronic structure calculations **
** **
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SIRIUS version : 7.3.2
git hash :
https://api.github.com/repos/electronic-structure/SIRIUS/git/ref/tags/v7.3.2git branch : release v7.3.2
build time : 2023-06-28 23:11:48
start time : Thu, 29 Jun 2023 18:25:42
number of MPI ranks : 8
MPI grid : 1 1
maximum number of OMP threads : 13
number of MPI ranks per node : 8
page size (Kb) : 4
number of pages : 24646360
available memory (GB) : 94
FFT context for density and potential
=====================================
comm size : 8
plane wave cutoff : 20.000000
grid size : 48 48 48 total : 110592
grid limits : -23 24 -23 24 -23 24
number of G-vectors within the cutoff : 21466
local number of G-vectors : 2672
number of G-shells : 395
FFT context for coarse grid
=====================================
comm size : 1
plane wave cutoff : 10.000000
grid size : 24 24 24 total : 13824
grid limits : -11 12 -11 12 -11 12
number of G-vectors within the cutoff : 2689
local number of G-vectors : 337
number of G-shells : 100
number of local G-vector blocks: 1
Unit cell
--------------------------------------------------------------------------------
lattice vectors
a1 : 6.8219113397 0.0000000000 0.0000000000
a2 : 0.0000000000 6.8219113397 0.0000000000
a3 : 0.0000000000 0.0000000000 6.8219113397 reciprocal lattice vectors
b1 : 0.9210300448 0.0000000000 0.0000000000
b2 : 0.0000000000 0.9210300448 0.0000000000
b3 : 0.0000000000 0.0000000000 0.9210300448
unit cell volume : 317.48134574 [a.u.^3]
1/sqrt(omega) : 0.05612300
MT volume : 0.000000 ( 0.00%)
IT volume : 317.481346 (100.00%)