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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
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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


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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
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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
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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
メンテ

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