DBCSR| CPU Multiplication driver BLAS 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 60 DBCSR| MPI: My node id 0 DBCSR| MPI: Number of nodes 4 DBCSR| OMP: Current number of threads 8 DBCSR| OMP: Max number of threads 8 DBCSR| Split modifier for TAS multiplication algorithm 1.0E+00 **** **** ****** ** PROGRAM STARTED AT 2022-05-04 13:14:27.287 ***** ** *** *** ** PROGRAM STARTED ON srv-p22-12.cbls.ccr.buffalo.ed ** **** ****** PROGRAM STARTED BY mshakiba ***** ** ** ** ** PROGRAM PROCESS ID 235080 **** ** ******* ** PROGRAM STARTED IN /panfs/panfs.cbls.ccr.buffalo.edu/scr atch/grp-alexeyak/mohammad/1_project_ xtb/c3n4/2x2/step2-dftb CP2K| version string: CP2K version 9.1 CP2K| source code revision number: git:d8d7100 CP2K| cp2kflags: omp libint fftw3 libxc parallel mpi3 scalapack max_contr=4 no_ CP2K| ipi_driver mkl CP2K| is freely available from https://www.cp2k.org/ CP2K| Program compiled at Sat Jan 8 12:13:25 EST 2022 CP2K| Program compiled on srv-p22-13.cbls.ccr.buffalo.edu CP2K| Program compiled for Linux-x86-64-intelx CP2K| Data directory path /projects/academic/cyberwksp21/Software/cp2k-intel CP2K| Input file name es_diag_temp.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 test.xyz GLOBAL| Method name CP2K GLOBAL| Project name c3n4 GLOBAL| Run type ENERGY GLOBAL| FFT library FFTW3 GLOBAL| Diagonalization library ScaLAPACK GLOBAL| Orthonormality check for eigenvectors DISABLED GLOBAL| Matrix multiplication library ScaLAPACK GLOBAL| All-to-all communication in single precision F GLOBAL| FFTs using library dependent lengths F GLOBAL| Grid backend AUTO GLOBAL| Global print level LOW GLOBAL| MPI I/O enabled T GLOBAL| Total number of message passing processes 4 GLOBAL| Number of threads for this process 8 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) Gold 6130 CPU @ 2.10GHz GLOBAL| CPUID 1002 MEMORY| system memory details [Kb] MEMORY| rank 0 min max average MEMORY| MemTotal 196340412 196340412 196340412 196340412 MEMORY| MemFree 1726780 1726780 1726780 1726780 MEMORY| Buffers 285372 285372 285372 285372 MEMORY| Cached 185559112 185559112 185559112 185559112 MEMORY| Slab 3087648 3087648 3087648 3087648 MEMORY| SReclaimable 2601196 2601196 2601196 2601196 MEMORY| MemLikelyFree 190172460 190172460 190172460 190172460 GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. ##### ##### # ###### ####### ####### ###### # # # # # # # # # # # # # # # # # # # # # # # ##### # # # ##### # ###### # # # # # # # # # # # # # # # # # # # # # # #### # ##### # ###### # # ###### Version 0.2 J. Hutter and T. Heine EWALD| Summation is done by: SPME EWALD| Alpha parameter [ ANGSTROM^-1] 1.8897 EWALD| Real Space Cutoff [ ANGSTROM] 1.7854 EWALD| G-space max. Miller index 225 225 125 EWALD| Spline interpolation order 6 TOTAL NUMBERS AND MAXIMUM NUMBERS Total number of - Atomic kinds: 2 - Atoms: 224 - Shell sets: 0 - Shells: 448 - Primitive Cartesian functions: 0 - Cartesian basis functions: 896 - Spherical basis functions: 896 Maximum angular momentum of the orbital basis functions: 1 LRI_AUX Basis: Total number of - Shell sets: 0 - Shells: 448 - Primitive Cartesian functions: 0 - Cartesian basis functions: 896 - Spherical basis functions: 896 Maximum angular momentum 1 RI_HXC Basis: Total number of - Shell sets: 0 - Shells: 448 - Primitive Cartesian functions: 0 - Cartesian basis functions: 896 - Spherical basis functions: 896 Maximum angular momentum 1 AUX_FIT ADMM-Basis: Total number of - Shell sets: 0 - Shells: 448 - Primitive Cartesian functions: 0 - Cartesian basis functions: 896 - Spherical basis functions: 896 Maximum angular momentum 1 SCF PARAMETERS Density guess: NONE -------------------------------------------------------- max_scf: 50 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 5.00E-08 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