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installation error Date: 2019/03/06 12:32 Name: Haider Abbas   <haiderabbasphy@gmail.com> Dear all, During the installation of version 3.8 in parallel, when I apply patches I got the error. /usr/bin/ld: cannot find -lg2c /usr/local/lib/libmpi.a(lib_libmpi_la-tcp_init.o): In function `MPID_nem_tcp_get_business_card': tcp_init.c:(.text+0x283): warning: Using 'gethostbyname' in statically linked applications requires at runtime the shared libraries from the glibc version used for linking collect2: error: ld returned 1 exit status makefile:253: recipe for target 'openmx' failed make: *** [openmx] Error 1 request to all to help me to overcome this problem. regards Haider

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Re: installation error ( No.1 ) Date: 2019/03/08 13:59 Name: Naoya Yamaguchi Dear Haider, Could you provide more information about the setting of "makefile" or the environment of your machine? (e.g. "CC", "FC", "LIB" in "makefile") Regards, Naoya Yamaguchi Re: installation error ( No.2 ) Date: 2019/03/12 18:58 Name: Haider Dear Naoya Yamaguchi, I have 10 node cluster (40 cores) on which I am running quantum espresso and gamess using mpich2 and gfortran. Now I want to install openmx for which I am using the configuration. CC = mpicc -mp -O3 -I/usr/local/include FC = mpif90 -mp -O3 -I/usr/local/include LIB = -L/usr/local/lib -lfftw3 -llapack -lblas -lg2c -static My next question is that if I install openmx using "apt-get install openmx" which I already obtain. would I be able to run it on my cluster, if yes then by which command. with regards Haider Abbas Re: installation error ( No.3 ) Date: 2019/03/13 14:31 Name: Naoya Yamaguchi Dear Haider Abbas, I tried installation using MPICH2 and GCC and it succeeded by the following setting: CC=mpicc -fopenmp -O3 -I/usr/local/include FC=mpif90 -fopenmp -O3 -I/usr/local/include LIB=-L(the directory includes libfftw3.so, liblapack.so, etc.) -lfftw3 -llapack -lblas I think "-lg2c" is not required. And, in Ubuntu or Debian, a package of "openmx" is available, and now this package appears to provide the latast version (3.8.5) under OpenMPI+GCC. I think after "apt-get install openmx", you can use this by the command "openmx". If you need data such as pseudo atomic orbitals or pseudopotentials, you can execute "apt-get install openmx-data". For more information, you can refer to: https://packages.ubuntu.com/en/cosmic/openmx https://packages.ubuntu.com/en/cosmic/openmx-data Regards, Naoya Yamaguchi Re: installation error ( No.4 ) Date: 2019/03/14 17:12 Name: Haider Dear Naoya Yamaguchi, Thank you very much for your kind reply. Probably last question to achieve the final goal. I want to run it on a cluster of 10 node on which each node have 4 core. now when I run quantum espresso on this cluster, I use the command mpiexec -f hosts -n 40 ./pw.x -i input.in > output.out & where "hosts" is the host file. should I prepare the same hosts file for the openmx should I copy the openmx executable in my running folder from the bin directory. should I follow the same procedure for the openmx or something else. should I replace mpiexec by mpirun openmp as I know is suitable when all cores are in a single processor, which generally I don't use. regards Haider Abbas Re: installation error ( No.5 ) Date: 2019/03/15 05:12 Name: Naoya Yamaguchi Dear Haider Abbas, >should I copy the openmx executable in my running folder from the bin directory. I think it is the simplest solution and you can execute OpenMX in the same way as QUANTUM ESPRESSO. >should I replace mpiexec by mpirun You may use "mpiexec" instead of "mpirun". Regards, Naoya Yamaguchi

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