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runtestL Problem Date: 2015/12/07 18:24 Name: Takeshi Mizuno I have a question concerning the opnemx test results. I compiled OpenMX 3.7 & patch 10 with IntelCompiler 13.1.3, OpenMPI 1.6.5 and FFTW 3.3.4. The compiler options: ---------------------------------------------------- MKLROOT = /opt/intel/composer_xe_2013/mkl FFTWROOT = /usr/local/OpenMX/FFTW-3.3.4 MPIROOT = /usr/local/openmpi-intel131 CC = $(MPIROOT)/bin/mpicc -openmp -O1 -axCORE-AVX2,AVX -I$(FFTWROOT)/include -I$(MKLROOT)/include FC = $(MPIROOT)/bin/mpif90 -openmp -O1 -axCORE-AVX2,AVX -I$(MKLROOT)/include LIB = -L$(MPIROOT)/lib -lmpi_f77 -lmpi_f90 \ -L$(FFTWROOT)/lib -lfftw3 -L$(MKLROOT)/lib/intel64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core \ -L/opt/intel/composer_xe_2013/lib/intel64 -lifcore -liomp5 -lpthread ---------------------------------------------------- When I ran OpenMX 3.7 using the -runtestL option, I got wrong result on "3 large_example/CG15c-Kry.dat". The results of "3 large_example/CG15c-Kry.dat" is the following. ---------------------------------------------------- 3 large_example/CG15c-Kry.dat Elapsed time(s)= 225.32 diff Utot= 0.000004980471 diff Force= 0.000173739387 ---------------------------------------------------- This difference is out of range of "the difference is within last seven digits". When I ran OpenMX 3.6 using the -runtestL option with the same environment, I got the fine results of "3 large_example/CG15c-Kry.dat". The resules of OpenMX 3.6 is following. ---------------------------------------------------- 3 large_example/CG15c-Kry.dat Elapsed time(s)= 390.14 diff Utot= 0.000000001922 diff Force= 0.000000001661 ---------------------------------------------------- What to do with these results? Ex. just ignore? change OpenMX version? or ...?

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