<div>Hello, Alfio,</div><div><br></div><div>Yes, there are 12 MPI ranks, each rank has only one thread.</div><div>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.</div><div><br></div><div><b>DBCSR| CPU Multiplication driver XSMM<br> DBCSR| Multrec recursion limit 512<br> DBCSR| Multiplication stack size 1000<br> DBCSR| Maximum elements for images UNLIMITED<br> DBCSR| Multiplicative factor virtual images 1<br> DBCSR| Use multiplication densification T<br> DBCSR| Multiplication size stacks 3<br> DBCSR| Use memory pool for CPU allocation F<br> DBCSR| Number of 3D layers SINGLE<br> DBCSR| Use MPI memory allocation F<br> DBCSR| Use RMA algorithm F<br> DBCSR| Use Communication thread T<br> DBCSR| Communication thread load 87<br> DBCSR| MPI: My node id 0<br> DBCSR| MPI: Number of nodes 48<br> DBCSR| OMP: Current number of threads 1<br> DBCSR| OMP: Max number of threads 1<br> DBCSR| Split modifier for TAS multiplication algorithm 1.0E+00<br><br><br> **** **** ****** ** PROGRAM STARTED AT 2021-02-04 09:18:01.088<br> ***** ** *** *** ** PROGRAM STARTED ON k172<br> ** **** ****** PROGRAM STARTED BY chenwei<br> ***** ** ** ** ** PROGRAM PROCESS ID 52126<br> **** ** ******* ** PROGRAM STARTED IN /ncsfs02/chenwei/Machine Learning/CP2<br> K/SiC<br><br> CP2K| version string: CP2K version 8.1<br> CP2K| source code revision number: git:0b61f2f<br> CP2K| cp2kflags: omp libint fftw3 libxc elpa parallel mpi3 scalapack xsmm plume<br> CP2K| d2 spglib libvori libbqb<br> CP2K| is freely available from https://www.cp2k.org/<br> CP2K| Program compiled at Thu Feb 4 08:49:28 CST 2021<br> CP2K| Program compiled on k172<br> CP2K| Program compiled for local<br> CP2K| Data directory path /home/chenwei/src/cp2k-8.1/data<br> CP2K| Input file name SiC.inp<br><br> GLOBAL| Force Environment number 1<br> GLOBAL| Basis set file name BASIS_SET<br> GLOBAL| Potential file name GTH_POTENTIALS<br> GLOBAL| MM Potential file name MM_POTENTIAL<br> GLOBAL| Coordinate file name __STD_INPUT__<br> GLOBAL| Method name CP2K<br> GLOBAL| Project name SiC_AIMD<br> GLOBAL| Preferred FFT library FFTW3<br> GLOBAL| Preferred diagonalization lib. ELPA<br> GLOBAL| Run type MD<br> GLOBAL| All-to-all communication in single precision F<br> GLOBAL| FFTs using library dependent lengths F<br> GLOBAL| Global print level LOW<br> GLOBAL| MPI I/O enabled T<br> GLOBAL| Total number of message passing processes 48<br> GLOBAL| Number of threads for this process 1<br> GLOBAL| This output is from process 0<br> GLOBAL| CPU model name Intel(R) Xeon(R) CPU E5-2680 v4 @ 2.40GHz<br> GLOBAL| CPUID 1002<br><br> MEMORY| system memory details [Kb]<br> MEMORY| rank 0 min max average<br> MEMORY| MemTotal 131748504 131748504 131748504 131748504<br> MEMORY| MemFree 67523260 67523260 67523260 67523260<br> MEMORY| Buffers 4712 4712 4712 4712<br> MEMORY| Cached 56159648 56159648 56159648 56159648<br> MEMORY| Slab 2740508 2740508 2740508 2740508<br> MEMORY| SReclaimable 2447544 2447544 2447544 2447544<br> MEMORY| MemLikelyFree 126135164 126135164 126135164 126135164<br><br><br> GENERATE| Preliminary Number of Bonds generated: 0<br> GENERATE| Achieved consistency in connectivity generation.</b><br></div><div><br></div><div><b> SCF WAVEFUNCTION OPTIMIZATION<br><br> Step Update method Time Convergence Total energy Change<br> ------------------------------------------------------------------------------<br> 1 NoMix/Diag. 0.40E+00 0.3 3.80220882 -317.7175159821 -3.18E+02<br> 2 Broy./Diag. 0.40E+00 0.6 0.43368094 -291.0370906460 2.67E+01<br> 3 Broy./Diag. 0.40E+00 0.6 0.23506554 -308.2043627628 -1.72E+01<br> 4 Broy./Diag. 0.40E+00 0.6 0.26390650 -309.7756477106 -1.57E+00<br> 5 Broy./Diag. 0.40E+00 0.6 0.00311711 -310.0196552337 -2.44E-01<br> 6 Broy./Diag. 0.40E+00 0.6 0.01762115 -309.8687051316 1.51E-01<br> 7 Broy./Diag. 0.40E+00 0.6 0.00055086 -309.8505587170 1.81E-02<br> 8 Broy./Diag. 0.40E+00 0.6 0.00030811 -309.8516271774 -1.07E-03<br> 9 Broy./Diag. 0.40E+00 0.6 0.00001506 -309.8519055144 -2.78E-04<br> 10 Broy./Diag. 0.40E+00 0.6 0.00000129 -309.8519255844 -2.01E-05<br> 11 Broy./Diag. 0.40E+00 0.6 0.00000032 -309.8519300365 -4.45E-06<br> 12 Broy./Diag. 0.40E+00 0.6 0.00000002 -309.8519304271 -3.91E-07<br><br> *** SCF run converged in 12 steps ***<br></b><br></div><div><br></div><div>Best wishes,</div><div><br></div><div>Wei<br></div><div class="gmail_quote"><br></div>