<div style="line-height:1.7;color:#000000;font-size:14px;font-family:arial"><div align="left"><span style="font-size: 14px;">Thank you for you suggestion. <br>However, "</span>setenv &nbsp;WIEN_MPIRUN&nbsp;"mpirun&nbsp;-x&nbsp;LD_LIBRARY_PATH&nbsp;-x&nbsp;PATH&nbsp;-np&nbsp;_NP_ -machinefile&nbsp;_HOSTS_&nbsp;_EXEC_"   and compile with "-static" does not take effect in my case.<br>Then, I install mpich2-1.4.1p1 and use it to compile wien2k_11 with -static option, the program  can run in mpi mode with muti nodes now. <br></div><br><pre>At&nbsp;2013-08-11&nbsp;04:07:17,"Laurence&nbsp;Marks"&nbsp;&lt;L-marks@northwestern.edu&gt;&nbsp;wrote:

&gt;By&nbsp;default,&nbsp;openmpi&nbsp;does&nbsp;not&nbsp;export&nbsp;LD_LIBRARY_PATH&nbsp;or&nbsp;any

&gt;environmental&nbsp;variables,&nbsp;and&nbsp;you&nbsp;have&nbsp;to&nbsp;tell&nbsp;it&nbsp;to&nbsp;do&nbsp;this,&nbsp;e.g.&nbsp;in

&gt;parallel_options&nbsp;use

&gt;

&gt;setenv&nbsp;WIEN_MPIRUN&nbsp;"mpirun&nbsp;-x&nbsp;LD_LIBRARY_PATH&nbsp;-x&nbsp;PATH&nbsp;-np&nbsp;_NP_

&gt;-machinefile&nbsp;_HOSTS_&nbsp;_EXEC_"

&gt;

&gt;That&nbsp;may&nbsp;solve&nbsp;part&nbsp;of&nbsp;the&nbsp;problem&nbsp;associated&nbsp;with&nbsp;the&nbsp;shared&nbsp;library.

&gt;I&nbsp;prefer&nbsp;to&nbsp;avoid&nbsp;shared&nbsp;libraries&nbsp;as&nbsp;much&nbsp;as&nbsp;possible&nbsp;as&nbsp;this&nbsp;avoids

&gt;such&nbsp;problems,&nbsp;e.g.&nbsp;use&nbsp;-static&nbsp;or&nbsp;-i-static&nbsp;when&nbsp;compiling.

&gt;

&gt;The&nbsp;".machine5"&nbsp;may&nbsp;go&nbsp;away&nbsp;when&nbsp;you&nbsp;correct&nbsp;the&nbsp;LD_LIBRARY_PATH

&gt;issue,&nbsp;or&nbsp;it&nbsp;could&nbsp;be&nbsp;an&nbsp;error&nbsp;in&nbsp;your&nbsp;.machines&nbsp;file.

&gt;

&gt;

&gt;On&nbsp;Sat,&nbsp;Aug&nbsp;10,&nbsp;2013&nbsp;at&nbsp;12:12&nbsp;PM,&nbsp;贾亚磊&nbsp;&lt;jia_yalei@163.com&gt;&nbsp;wrote:

&gt;&gt;&nbsp;Dear&nbsp;all,

&gt;&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;I&nbsp;compile&nbsp;wien2k&nbsp;11&nbsp;on&nbsp;linux&nbsp;centos&nbsp;5.5&nbsp;with&nbsp;icc&nbsp;,&nbsp;ifort&nbsp;11.1,&nbsp;openmpi

&gt;&gt;&nbsp;mpif90,&nbsp;and&nbsp;mkl(combined&nbsp;with&nbsp;&nbsp;ifort&nbsp;compiler,)&nbsp;&nbsp;with&nbsp;the&nbsp;following

&gt;&gt;&nbsp;parameter&nbsp;in&nbsp;$WIENROOT/OPTIONS:

&gt;&gt;

&gt;&gt;&nbsp;current:FOPT:-FR&nbsp;-mp1&nbsp;-w&nbsp;-prec_div&nbsp;-pc80&nbsp;-pad&nbsp;-ip&nbsp;-DINTEL_VML&nbsp;-traceback

&gt;&gt;&nbsp;-i-static

&gt;&gt;&nbsp;current:FPOPT:-FR&nbsp;-mp1&nbsp;-w&nbsp;-prec_div&nbsp;-pc80&nbsp;-pad&nbsp;-ip&nbsp;-DINTEL_VML&nbsp;-traceback

&gt;&gt;&nbsp;-i-static

&gt;&gt;&nbsp;current:LDFLAGS:$(FOPT)&nbsp;-L/home/yljia/intel/Compiler/11.1/072/mkl/lib/em64t

&gt;&gt;&nbsp;-pthread

&gt;&gt;&nbsp;current:DPARALLEL:'-DParallel'

&gt;&gt;&nbsp;current:R_LIBS:$(MKLROOT)/lib/em64t/libmkl_lapack95_lp64.a&nbsp;-Wl,--start-group

&gt;&gt;&nbsp;$(MKLROOT!&nbsp;)/lib/em64t/libmkl_intel_lp64.a

&gt;&gt;&nbsp;$(MKLROOT)/lib/em64t/libmkl_intel_thread.a

&gt;&gt;&nbsp;$(MKLROOT)/lib/em64t/libmkl_core.a&nbsp;-Wl,--end-group&nbsp;-openmp&nbsp;-lpthread&nbsp;-lm

&gt;&gt;&nbsp;-lguide

&gt;&gt;&nbsp;current:RP_LIBS:$(MKLROOT)/lib/em64t/libmkl_scalapack_lp64.a

&gt;&gt;&nbsp;$(MKLROOT)/lib/em64t/libmkl_solver_lp64.a&nbsp;-Wl,--start-group

&gt;&gt;&nbsp;$(MKLROOT)/lib/em64t/libmkl_intel_lp64.a

&gt;&gt;&nbsp;$(MKLROOT)/lib/em64t/libmkl_intel_thread.a

&gt;&gt;&nbsp;$(MKLROOT)/lib/em64t/libmkl_core.a

&gt;&gt;&nbsp;$(MKLROOT)/lib/em64t/libmkl_blacs_openmpi_lp64.a&nbsp;-Wl,--end-group&nbsp;-lpthread

&gt;&gt;&nbsp;-lm&nbsp;/home/yljia/compiler_library/fftw-2.1.5/lib/libfftw_mpi.a

&gt;&gt;&nbsp;/home/yljia/compiler_library/fftw-2.1.5/lib/libfftw.a&nbsp;$(R_LIBS)

&gt;&gt;&nbsp;current:MPIRUN:mpirun&nbsp;-np&nbsp;_NP_&nbsp;-machinefile&nbsp;_HOSTS_&nbsp;_EXEC_

&gt;&gt;

&gt;&gt;&nbsp;and&nbsp;in&nbsp;my&nbsp;submitted&nbsp;shell&nbsp;script&nbsp;I&nbsp;add

&gt;&gt;

&gt;&gt;&nbsp;source&nbsp;~/.cshrc

&gt;&gt;&nbsp;source&nbsp;/home/yljia/intel/Compiler/11.1/073/bin/iccvars.csh&nbsp;intel64

&gt;&gt;&nbsp;source&nbsp;/home/yljia/intel/Compiler/11.1/072/bin/ifortvars.csh&nbsp;intel64

&gt;&gt;&nbsp;source&nbsp;/home!

&gt;&gt;&nbsp;/yljia/intel/Compiler/11.1/072/mkl/tools/environment/mklvarsem64t.csh

&gt;&gt;&nbsp;setenv&nbsp;LD_LIBRARY_PATH

&gt;&gt;&nbsp;/home/yljia/compiler_library/fftw-2.1.5/lib:$LD_LIBRARY_PATH

&gt;&gt;&nbsp;set&nbsp;path&nbsp;=&nbsp;(/home/yljia/compiler_library/openmpi-1.6.1/bin&nbsp;$path)

&gt;&gt;&nbsp;setenv&nbsp;LD_LIBRARY_PATH

&gt;&gt;&nbsp;/home/yljia/compiler_library/openmpi-1.6.1/lib:$LD_LIBRARY_PATH

&gt;&gt;&nbsp;setenv&nbsp;OMP_NUM_THREADS&nbsp;1

&gt;&gt;&nbsp;setenv&nbsp;MKL_NUM_THREADS&nbsp;1

&gt;&gt;

&gt;&gt;&nbsp;The&nbsp;program&nbsp;can&nbsp;run&nbsp;in&nbsp;non&nbsp;parallel&nbsp;mode,&nbsp;k&nbsp;point&nbsp;paralle(one&nbsp;node&nbsp;and&nbsp;multi

&gt;&gt;&nbsp;nodes,&nbsp;USE_REMOTE=&nbsp;0&nbsp;and&nbsp;1).&nbsp;But&nbsp;in&nbsp;mpi&nbsp;&nbsp;parallel&nbsp;mode&nbsp;,&nbsp;there&nbsp;are&nbsp;two&nbsp;case:

&gt;&gt;&nbsp;1).&nbsp;On&nbsp;one&nbsp;node--The&nbsp;run_lapw&nbsp;program&nbsp;can&nbsp;run&nbsp;with&nbsp;MPI_REMOTE=0,&nbsp;but&nbsp;can&nbsp;not

&gt;&gt;&nbsp;run&nbsp;at&nbsp;lapw1&nbsp;when&nbsp;MPI_REMOTE=1&nbsp;with&nbsp;error&nbsp;messages&nbsp;in&nbsp;STDOUT&nbsp;like(NOTE:there

&gt;&gt;&nbsp;is&nbsp;libmpi_f90.so.1&nbsp;in&nbsp;$OpenmpiRoot/lib/):

&gt;&gt;

&gt;&gt;&nbsp;/home/yljia/software/wien2k_11/lapw1_mpi:&nbsp;error&nbsp;while&nbsp;loading&nbsp;shared

&gt;&gt;&nbsp;libraries:&nbsp;libmpi_f90.so.1:&nbsp;cannot&nbsp;open&nbsp;shared&nbsp;object&nbsp;file:&nbsp;No&nbsp;such&nbsp;file&nbsp;or

&gt;&gt;&nbsp;directory

&gt;&gt;&nbsp;/home/yljia/software/wien2k_11/lapw1_mpi:&nbsp;error&nbsp;while&nbsp;loading&nbsp;shared

&gt;&gt;&nbsp;libraries:&nbsp;libmpi_f90.so.1:&nbsp;cannot&nbsp;open&nbsp;shared&nbsp;object&nbsp;file:&nbsp;No&nbsp;such&nbsp;file&nbsp;or

&gt;&gt;&nbsp;directory

&gt;&gt;

&gt;&gt;&nbsp;2).&nbsp;On&nbsp;two&nbsp;nodes--The&nbsp;run_lapw&nbsp;program&nbsp;can&nbsp;not&nbsp;run&nbsp;at&nbsp;lapw1&nbsp;&nbsp;with

&gt;&gt;&nbsp;MPI_REMOTE=0&nbsp;or&nbsp;MPI_REMOTE=1.&nbsp;When&nbsp;MPI_REMOTE=0&nbsp;the&nbsp;error&nbsp;messages&nbsp;are&nbsp;like:

&gt;&gt;

&gt;&gt;&nbsp;There&nbsp;are&nbsp;no&nbsp;allocated&nbsp;resources&nbsp;for&nbsp;the&nbsp;application

&gt;&gt;&nbsp;&nbsp;&nbsp;/home/yljia/software/wien2k_11/lapw1_mpi

&gt;&gt;&nbsp;that&nbsp;match&nbsp;the&nbsp;requested&nbsp;mapping:

&gt;&gt;&nbsp;&nbsp;&nbsp;.machine5

&gt;&gt;&nbsp;Verify&nbsp;that&nbsp;you&nbsp;have&nbsp;mapped&nbsp;the&nbsp;allocated&nbsp;resources&nbsp;properly&nbsp;using&nbsp;the

&gt;&gt;&nbsp;--host&nbsp;or&nbsp;--hostfile&nbsp;specification.

&gt;&gt;

&gt;&gt;&nbsp;When&nbsp;MPI_REMOTE=1&nbsp;the&nbsp;error&nbsp;messages&nbsp;are&nbsp;like:

&gt;&gt;

&gt;&gt;&nbsp;/home/yljia/software/wien2k_11/lapw1_mpi:&nbsp;error&nbsp;while&nbsp;loading&nbsp;shared

&gt;&gt;&nbsp;libraries:&nbsp;libmpi_f90.so.1:&nbsp;cannot&nbsp;open&nbsp;shared&nbsp;object&nbsp;file:&nbsp;No&nbsp;such&nbsp;file&nbsp;or

&gt;&gt;&nbsp;directory

&gt;&gt;&nbsp;/home/yljia/software/wien2k_11/lapw1_mpi:&nbsp;error&nbsp;while&nbsp;loading&nbsp;shared

&gt;&gt;&nbsp;libraries:&nbsp;libmpi_f90.so.1:&nbsp;cannot&nbsp;open&nbsp;share!&nbsp;d&nbsp;object&nbsp;file:&nbsp;No&nbsp;such&nbsp;file

&gt;&gt;&nbsp;or&nbsp;directory

&gt;&gt;

&gt;&gt;&nbsp;Best&nbsp;regards,

&gt;&gt;&nbsp;Jia&nbsp;Yalei

&gt;

&gt;

&gt;

&gt;--&nbsp;

&gt;Professor&nbsp;Laurence&nbsp;Marks

&gt;Department&nbsp;of&nbsp;Materials&nbsp;Science&nbsp;and&nbsp;Engineering

&gt;Northwestern&nbsp;University

&gt;www.numis.northwestern.edu&nbsp;1-847-491-3996

&gt;"Research&nbsp;is&nbsp;to&nbsp;see&nbsp;what&nbsp;everybody&nbsp;else&nbsp;has&nbsp;seen,&nbsp;and&nbsp;to&nbsp;think&nbsp;what

&gt;nobody&nbsp;else&nbsp;has&nbsp;thought"

&gt;Albert&nbsp;Szent-Gyorgi

&gt;_______________________________________________

&gt;Wien&nbsp;mailing&nbsp;list

&gt;Wien@zeus.theochem.tuwien.ac.at

&gt;http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

&gt;SEARCH&nbsp;the&nbsp;MAILING-LIST&nbsp;at:&nbsp;&nbsp;http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

</pre></div>