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OpenMx3.9.9 install problem Date: 2021/11/03 14:50 Name: TSUTOMU HOSHINO   <thoshino@ee.meisei-u.ac.jp> Dear Developpers; I tried to make openMX3.9.9 with intel complers and MKL. CPUs are i5-9400F, i5-10400. OS debian bullseye 6 nodes openMPI. makefile definitions: MKLROOT = /opt/intel/oneapi/mkl/latest MPIROOT = /opt/intel/oneapi/mpi/latest CC = mpiicc -O3 -xHOST -ip -no-prec-div -qopenmp -I${MKLROOT}/include -I${MKLROOT}/include/fftw FC = mpiifort -O3 -xHOST -ip -no-prec-div -qopenmp LIB= -L${MKLROOT}/lib/intel64 -L$(MPIROOT)/lib/release -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -lifcore -lmkl_blacs_intelmpi_lp64 -liomp5 -lpthread -lnetcdff -lnetcdf -lm -ldl ld: Set_Vpot.o: in function `Set_Vpot': Set_Vpot.c:(.text+0x30f8): undefined reference to `Set_XC_NL1_Grid' make: *** [makefile:131: openmx] error 1 Where is proper library? What is roper library name? AND many warning are shown as declared implicitly mpiicc -O3 -xHOST -ip -no-prec-div -qopenmp -I/opt/intel/oneapi/mkl/latest/include -I/opt/intel/oneapi/mkl/latest/include/fftw -I./elpa-2018.05.001 -c DFT.c DFT.c(1960): warning #266: function "strstr" declared implicitly if (strstr(nanchar,"nan")!=NULL || strstr(nanchar,"NaN")!=NULL ^ Is there proper header files?

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Re: OpenMx3.9.9 install problem ( No.1 ) Date: 2021/11/04 01:20 Name: Naoya Yamaguchi Dear Prof. Hoshino, >ld: Set_Vpot.o: in function `Set_Vpot': >Set_Vpot.c:(.text+0x30f8): undefined reference to `Set_XC_NL1_Grid' >make: *** [makefile:131: openmx] error 1 The error occurs due to the existence of some old files such as `makefile`, and it is related to the following thread. http://www.openmx-square.org/forum/patio.cgi?mode=view&no=2873 If you applied the patch of 3.9.9, and use the previous `makefile` you had edited before applying the patch, the error can be resolved by using a new `makefile` included in the patch. After applying the patch, one need to edit the overwritten `makefile` again. >many warning are shown as declared implicitly >mpiicc -O3 -xHOST -ip -no-prec-div -qopenmp -I/opt/intel/oneapi/mkl/latest/include -I/opt/intel/oneapi/mkl/latest/include/fftw -I./elpa-2018.05.001 -c DFT.c >DFT.c(1960): warning #266: function "strstr" declared implicitly >if (strstr(nanchar,"nan")!=NULL || strstr(nanchar,"NaN")!=NULL >^ >Is there proper header files? I guess that this warning appears due to lack of `#include <string.h>` in the beginning of `DFT.c`. In this case, the compiler complemented it so that the obtained executable file can work normally. Regards, Naoya Yamaguchi

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