Hi all, I found a discrepancy in total energy and total_magnetization even though I used the same input, the same pw.x, the same Intel libraries, and the same host. The only difference is the number of MPI processes. [image: mail2.png]
Is it expected behavior? If not, can anyone give me advice? Is there any mistake in my input? ==Input and output files== https://www.scl.kyoto-u.ac.jp/~tchiba/SCFdiff.tar.gz == ==QE compilation== QE 7.1 is prepared by "./configure --enable-openmp --enable-signals --with-scalapack=intel && make && make install". No issue was found with the test-suite. Version of Intel Compiler, MKL, and MPI was 2018.5.274. ==QE execution== mpirun -genv I_MPI_DEBUG 5 \ -env I_MPI_FABRICS shm:tcp -bootstrap sge -env OMP_NUM_THREADS 1 \ pw.x -ni 1 -nk 1 -ndiag 1 -i ${INP} > ${OUT} ==Hardware== 2x Xeon Gold 6330, 256GB DDR4 (2x 28 Cores Ice Lake) == ==I tried below, but no luck== 1. Different hosts with the same CPU 2. QE 7.0 3. Other pseudo (*.pbe-spn-kjpaw_psl.1.0.0.UPF) 4. More ecutwfc (120, 160 Ry) == Sincerely, Takahiro ---Sender--- Takahiro Chiba Grad. school of chem. sci. and eng., Hokkaido Univ. Group: https://www.cat.hokudai.ac.jp/hasegawa/HOME.html Mail: takahiro_ch...@eis.hokudai.ac.jp
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