[Wien] error in running .machines file

venkatesh chandragiri venkyphysicsiitm at gmail.com
Thu Jun 14 20:19:10 CEST 2018


Dear wien2k users,

Although, I have successfully completed "init_lapw". I got errors when
runned the .machines one with including the lapw0 line and the other
without including it.

I have already kept the all the linking paths in .bashrc file which are
given below,

export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/THFS/opt/intel/composer_xe_2013_sp1.3.174/mkl/lib/intel64
export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/opt/intel/impi/
5.0.2.044/intel64/lib
export
LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/THFS/home/renwei/venky/soft/libxc/lib
export
LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/THFS/home/renwei/venky/soft/fftw/lib
export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/usr/lib64
export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/opt/intel/lib/intel64
source /THFS/opt/intel/composer_xe_2013_sp1.3.174/bin/compilervars.sh
intel64
source /THFS/opt/intel/composer_xe_2013_sp1.3.174/bin/ifortvars.sh intel64
source /THFS/opt/intel/composer_xe_2013_sp1.3.174/mkl/bin/mklvars.sh intel64
source /THFS/opt/intel/impi/5.0.2.044/intel64/bin/mpivars.sh intel64

================ error with including lapw0 line ==========


  **  LAPW1 crashed!
 1.909u 4.983s 0:12.42 55.3% 0+0k 0+4416io 0pf+0w
 error: command   /THFS/home/renwei/venky/soft/wien2k/lapw1cpara -up -c
uplapw1.def   failed

=====error==========
 begin time is Thu Jun 14 09:25:19 CST 2018

 /THFS/home/renwei/venky/soft/wien2k/lapw0_mpi: error while loading shared
libraries: libmpifort.so.12: cannot open shared object file: No such file
or directory
 /THFS/home/renwei/venky/soft/wien2k/lapw0_mpi: error while loading shared
libraries: libmpifort.so.12: cannot open shared object file: No such file
or directory

/THFS/opt/intel/composer_xe_2013_sp1.3.174/mkl/bin/mklvars.sh: line 118:
manpath: command not found

====================


================ error without including lapw0 line ==========

 LAPW0 END
 read identiti failed: Success
 ssh_exchange_identification: Connection closed by remote host^M
 read identiti failed: Success
 ssh_exchange_identification: Connection closed by remote host^M
 read identiti failed: Success
=================================================

Can someone help me to run the calculations and find out the reasons for
the above errors.

thank you

venkatesh
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