<html><body>
<p><font size="2" face="sans-serif">sorry, that was a mistake</font><br>
<font size="2" face="sans-serif">please ignore the email below</font><br>
<font size="2" face="sans-serif">Manuel</font><br>
<font size="2" face="sans-serif">Dr Manuel Pérez Jigato, Chargé de Recherche<br>
Luxembourg Institute of Science and Technology (LIST)<br>
Materials Research and Technology (MRT)<br>
41 rue du Brill<br>
L-4422 BELVAUX<br>
Grand-Duché de Luxembourg<br>
Tel (+352) 47 02 61 - 584<br>
Fax (+352) 47 02 64<br>
e-mail manuel.perez@list.lu<br>
</font><br>
<br>
<img width="16" height="16" src="cid:1__=4EBBF45DDFBDB8C48f9e8a93df938690@list.lu" border="0" alt="Inactive hide details for Manuel Pérez Jigato ---28/09/2015 10:19:22---Mr Hym please pick up a time for wednesday 30 september"><font size="2" color="#424282" face="sans-serif">Manuel Pérez Jigato ---28/09/2015 10:19:22---Mr Hym please pick up a time for wednesday 30 september</font><br>
<br>
<font size="1" color="#5F5F5F" face="sans-serif">From: </font><font size="1" face="sans-serif">Manuel Pérez Jigato <manuel.perez@list.lu></font><br>
<font size="1" color="#5F5F5F" face="sans-serif">To: </font><font size="1" face="sans-serif">PWSCF Forum <pw_forum@pwscf.org>, </font><br>
<font size="1" color="#5F5F5F" face="sans-serif">Date: </font><font size="1" face="sans-serif">28/09/2015 10:19</font><br>
<font size="1" color="#5F5F5F" face="sans-serif">Subject: </font><font size="1" face="sans-serif">Re: [Pw_forum] Installing problem (MPI error) with QE5.2.0</font><br>
<font size="1" color="#5F5F5F" face="sans-serif">Sent by: </font><font size="1" face="sans-serif">pw_forum-bounces@pwscf.org</font><br>
<hr width="100%" size="2" align="left" noshade style="color:#8091A5; "><br>
<br>
<br>
<font size="2" face="sans-serif">Mr Hym</font><font size="3" face="serif"><br>
</font><font size="2" face="sans-serif"><br>
please pick up a time for wednesday 30 september<br>
At the moment I am available the whole day, but it would be best<br>
to know in advance the time, just to avoid not being able to attend<br>
due to last minute meetings at my work (unavoidable)</font><font size="3" face="serif"><br>
</font><font size="2" face="sans-serif"><br>
Dr Manuel Pérez Jigato, Chargé de Recherche<br>
Luxembourg Institute of Science and Technology (LIST)<br>
Materials Research and Technology (MRT)<br>
41 rue du Brill<br>
L-4422 BELVAUX<br>
Grand-Duché de Luxembourg<br>
Tel (+352) 47 02 61 - 584<br>
Fax (+352) 47 02 64<br>
e-mail manuel.perez@list.lu</font><font size="3" face="serif"><br>
<br>
<br>
</font><img src="cid:1__=4EBBF45DDFBDB8C48f9e8a93df938690@list.lu" width="16" height="16" alt="Inactive hide details for 张满红 ---28/09/2015 09:27:38---Dear all, I am new here and a bignner to use QE. I just instal"><font size="2" color="#424282" face="sans-serif">张满红 ---28/09/2015 09:27:38---Dear all, I am new here and a bignner to use QE. I just installed QE5.2.0 in my computers.</font><font size="3" face="serif"><br>
</font><font size="1" color="#5F5F5F" face="sans-serif"><br>
From: </font><font size="1" face="sans-serif">张满红 <zhangmanhong@ncepu.edu.cn></font><font size="1" color="#5F5F5F" face="sans-serif"><br>
To: </font><font size="1" face="sans-serif">pw_forum@pwscf.org, </font><font size="1" color="#5F5F5F" face="sans-serif"><br>
Date: </font><font size="1" face="sans-serif">28/09/2015 09:27</font><font size="1" color="#5F5F5F" face="sans-serif"><br>
Subject: </font><font size="1" face="sans-serif">Re: [Pw_forum] Installing problem (MPI error) with QE5.2.0</font><font size="1" color="#5F5F5F" face="sans-serif"><br>
Sent by: </font><font size="1" face="sans-serif">pw_forum-bounces@pwscf.org</font><font size="3" face="serif"><br>
</font><hr width="100%" size="1" align="left" noshade><font size="3" face="serif"><br>
<br>
</font><font size="3" face="sans-serif"><br>
Dear all,</font><font size="3" face="serif"> </font>
<p><font size="3" face="sans-serif"> I am new here and a bignner to use QE. I just installed QE5.2.0 in my computers.</font><font size="3" face="serif"> </font>
<p><font size="3" face="sans-serif">My linux OS is RHLnix 6.5. I use Intel composer xe 2015: icc, ifort, MKL and MPI.</font><font size="3" face="serif"> </font>
<p><font size="3" face="sans-serif"> </font><font size="3" face="serif"> </font>
<p><font size="3" face="sans-serif">1) The following is the output from RHLinux 6.5 for ./configure CC=icc FC=ifort MPIF90=mpiifort: </font>
<p><font size="3" face="sans-serif"><b> configure output:</b></font><font size="3" face="serif"> </font>
<p><font size="3" face="sans-serif">checking build system type... x86_64-unknown-linux-gnu<br>
detected architecture... x86_64<br>
checking for Fortran compiler default output file name... a.out<br>
checking whether the Fortran compiler works... yes<br>
checking whether we are cross compiling... yes<br>
checking for suffix of executables... <br>
checking for suffix of object files... o<br>
checking whether we are using the GNU Fortran compiler... no<br>
checking whether ifort accepts -g... yes<br>
checking for Fortran flag to compile .f90 files... none<br>
checking for mpiifort... mpiifort<br>
checking whether we are using the GNU Fortran compiler... no<br>
checking whether mpiifort accepts -g... yes<br>
checking version of mpiifort... ifort 15.0.1.133<br>
setting F90... ifort<br>
setting MPIF90... mpiifort<br>
checking whether we are using the GNU C compiler... yes<br>
checking whether icc accepts -g... yes<br>
checking for icc option to accept ISO C89... none needed<br>
setting CC... icc<br>
checking how to run the C preproce ssor... icc -E<br>
checking for grep that handles long lines and -e... /bin/grep<br>
checking for egrep... /bin/grep -E<br>
checking for ANSI C header files... yes<br>
checking for sys/types.h... yes<br>
checking for sys/stat.h... yes<br>
checking for stdlib.h... yes<br>
checking for string.h... yes<br>
checking for memory.h... yes<br>
checking for strings.h... yes<br>
checking for inttypes.h... yes<br>
checking for stdint.h... yes<br>
checking for unistd.h... yes<br>
checking size of int *... 8<br>
checking malloc.h usability... yes<br>
checking malloc.h presence... yes<br>
checking for malloc.h... yes<br>
checking for struct mallinfo.arena... yes<br>
checking for ifort... ifort<br>
checking whether we are using the GNU Fortran 77 compiler... no<br>
checking whether ifort accepts -g... yes<br>
setting F77... ifort<br>
using F90... ifort<br>
setting FFLAGS... -O2 -assume byterecl -g -traceback<br>
setting F90FLAGS... $(FFLAGS) -nomodule<br>
setting FFLAGS_NOOPT... -O0 -assume byterecl -g -traceback< BR>setting FFLAGS_NOMAIN... -nofor_main<br>
setting CFLAGS...! -O3<br>
setting CPP... cpp<br>
setting CPPFLAGS... -P -C -traditional<br>
setting LD... mpiifort<br>
setting LDFLAGS...<br>
setting AR... ar<br>
setting ARFLAGS... ruv<br>
checking whether make sets $(MAKE)... yes<br>
checking whether Fortran files must be preprocessed... no<br>
checking how to get verbose linking output from ifort... -v<br>
checking for Fortran 77 libraries of ifort... -L/opt/intel/composer_xe_2015.1.133/compiler/lib/intel64 -L/opt/intel/composer_xe_2015.1.133/mkl/lib/intel64 -L/opt/intel/composer_xe_2015.1.133/ipp/../compiler/lib/intel64 -L/opt/intel/composer_xe_2015.1.133/ipp/lib/intel64 -L/opt/intel/composer_xe_2015.1.133/tbb/lib/intel64/gcc4.4 -L/usr/lib/gcc/x86_64-redhat-linux/4.4.7/ -L/usr/lib/gcc/x86_64-redhat-linux/4.4.7/../../../../lib64 -L/usr/lib/gcc/x86_64-redhat-linux/4.4.7/../../../../lib64/ -L/lib/../lib64 -L/lib/../lib64/ -L/usr/lib/../lib64 -L/usr/lib/../lib64/ -L/opt/intel/composer_xe_2015.1.133/compiler/lib/intel64/ -L/opt/intel/composer_xe_2015.1.13 3/mkl/lib/intel64/ -L/opt/intel/composer_xe_2015.1.133/ipp/../compiler/lib/intel64/ -L/opt/intel/composer_xe_2015.1.133/ipp/lib/intel64/ -L/opt/intel/composer_xe_2015.1.133/tbb/lib/intel64/gcc4.4/ -L/usr/lib/gcc/x86_64-redhat-linux/4.4.7/../../../ -L/lib64 -L/lib/ -L/usr/lib64 -L/usr/lib -lifport -lifcore -limf -lsvml -lm -lipgo -lirc -lpthread -lirc_s -ldl<br>
checking for dummy main to link with Fortran 77 libraries... none<br>
checking for Fortran 77 name-mangling scheme... lower case, underscore, no extra underscore<br>
checking for library containing dgemm... -lmkl_intel_lp64<br>
checking for library containing dspev... none required<br>
setting BLAS_LIBS... -lmkl_intel_lp64 -lmkl_sequential -lmkl_core<br>
setting LAPACK_LIBS...<br>
checking for library containing dfftw_execute_dft... no<br>
in /usr/local/lib: checking for library containing dfftw_execute_dft... no<br>
in /opt/intel/composer_xe_2015.1.133/compiler/lib/intel64: checking for library containing dfftw_execute_dft... no<br>
in /opt/intel/composer_xe_2015.1.133/mkl/lib/intel64:! checkin g for library containing dfftw_execute_dft... no<br>
in /opt/intel/impi/5.0.2.044/intel64/lib: checking for library containing dfftw_execute_dft... no<br>
in /opt/intel/impi/5.0.2.044/intel64/lib: checking for library containing dfftw_execute_dft... no<br>
in /opt/intel/composer_xe_2015.1.133/compiler/lib/intel64: checking for library containing dfftw_execute_dft... no<br>
in /opt/intel/composer_xe_2015.1.133/mpirt/lib/intel64: checking for library containing dfftw_execute_dft... no<br>
in /opt/intel/composer_xe_2015.1.133/ipp/../compiler/lib/intel64: checking for library containing dfftw_execute_dft... no<br>
in /opt/intel/composer_xe_2015.1.133/ipp/lib/intel64: checking for library containing dfftw_execute_dft... no<br>
in /opt/intel/composer_xe_2015.1.133/compiler/lib/intel64: checking for library containing dfftw_execute_dft... no<br>
in /opt/intel/composer_xe_2015.1.133/mkl/lib/intel64: checking for library containing dfftw_execute_dft... no<br>
in /opt/intel/composer_xe_2015.1.1 33/tbb/lib/intel64/gcc4.4: checking for library containing dfftw_execute_dft... no<br>
in /opt/intel/composer_xe_2015.1.133/compiler/lib/intel64: checking for library containing dfftw_execute_dft... no<br>
in /opt/intel/composer_xe_2015.1.133/mkl/lib/intel64: checking for library containing dfftw_execute_dft... no<br>
in /opt/intel/impi/5.0.2.044/intel64/lib: checking for library containing dfftw_execute_dft... no<br>
in /opt/intel/impi/5.0.2.044/intel64/lib: checking for library containing dfftw_execute_dft... no<br>
in /opt/intel/composer_xe_2015.1.133/compiler/lib/intel64: checking for library containing dfftw_execute_dft... no<br>
in /opt/intel/composer_xe_2015.1.133/mpirt/lib/intel64: checking for library containing dfftw_execute_dft... no<br>
in /opt/intel/composer_xe_2015.1.133/ipp/../compiler/lib/intel64: checking for library containing dfftw_execute_dft... no<br>
in /opt/intel/composer_xe_2015.1.133/ipp/lib/intel64: checking for library containing dfftw_execute_dft... no<br>
in /opt/intel/composer_xe_2015.1.133/compiler/lib/intel64: ! checking for library containing dfftw_execute_dft... no<br>
in /opt/intel/composer_xe_2015.1.133/mkl/lib/intel64: checking for library containing dfftw_execute_dft... no<br>
in /opt/intel/composer_xe_2015.1.133/tbb/lib/intel64/gcc4.4: checking for library containing dfftw_execute_dft... no<br>
in /opt/intel/composer_xe_2015.1.133/compiler/lib/intel64: checking for library containing dfftw_execute_dft... no<br>
in /opt/intel/composer_xe_2015.1.133/mkl/lib/intel64: checking for library containing dfftw_execute_dft... no<br>
in /opt/intel/impi/5.0.2.044/intel64/lib: checking for library containing dfftw_execute_dft... no<br>
in /opt/intel/composer_xe_2015.1.133/compiler/lib/intel64: checking for library containing dfftw_execute_dft... no<br>
in /opt/intel/composer_xe_2015.1.133/mpirt/lib/intel64: checking for library containing dfftw_execute_dft... no<br>
in /opt/intel/composer_xe_2015.1.133/ipp/../compiler/lib/intel64: checking for library containing dfftw_execute_dft... no<br>
in /opt/intel/co mposer_xe_2015.1.133/ipp/lib/intel64: checking for library containing dfftw_execute_dft... no<br>
in /opt/intel/composer_xe_2015.1.133/compiler/lib/intel64: checking for library containing dfftw_execute_dft... no<br>
in /opt/intel/composer_xe_2015.1.133/mkl/lib/intel64: checking for library containing dfftw_execute_dft... no<br>
in /opt/intel/composer_xe_2015.1.133/tbb/lib/intel64/gcc4.4: checking for library containing dfftw_execute_dft... no<br>
setting FFT_LIBS...<br>
setting MASS_LIBS...<br>
checking for library containing mpi_init... none required<br>
setting MPI_LIBS...<br>
checking for library containing mpi_init... (cached) none required<br>
checking for library containing pdgemr2d... no<br>
checking for library containing pdgemr2d... no<br>
checking for library containing pdgemr2d... no<br>
checking for library containing pdgemr2d... no<br>
checking for library containing pdgemr2d... no<br>
checking for library containing pdgemr2d... no<br>
setting SCALAPACK_LIBS... -L/bgsys/local /scalapack/lib -lscalapack -L/bgsys/local/blacs/lib -lblacs ! -lblacsF 77init -lblacs<br>
setting DFLAGS... -D__INTEL -D__FFTW -D__MPI -D__PARA<br>
setting IFLAGS... -I../include<br>
setting FDFLAGS... $(DFLAGS)<br>
checking for ranlib... ranlib<br>
setting RANLIB... ranlib<br>
checking for wget... wget -O<br>
setting WGET... wget -O<br>
configure: creating ./config.status<br>
config.status: creating include/fft_defs.h<br>
config.status: creating make.sys<br>
config.status: creating configure.msg<br>
config.status: creating install/make_wannier90.sys<br>
config.status: creating install/make_blas.inc<br>
config.status: creating install/make_lapack.inc<br>
config.status: creating include/c_defs.h<br>
config.status: include/c_defs.h is unchanged<br>
--------------------------------------------------------------------<br>
ESPRESSO can take advantage of several optimized numerical libraries<br>
(essl, fftw, mkl...). This configure script attempts to find them,<br>
but may fail if they have been installed in non-standard locations.<br>
If a required library is not f ound, the local copy will be compiled.</font><font size="3" face="serif"> </font>
<p><font size="3" face="sans-serif">The following libraries have been found:<br>
BLAS_LIBS= -lmkl_intel_lp64 -lmkl_sequential -lmkl_core<br>
LAPACK_LIBS=<br>
FFT_LIBS=<br>
Please check if this is what you expect.</font><font size="3" face="serif"> </font>
<p><font size="3" face="sans-serif">If any libraries are missing, you may specify a list of directories<br>
to search and retry, as follows:<br>
./configure LIBDIRS="list of directories, separated by spaces"</font><font size="3" face="serif"> </font>
<p><font size="3" face="sans-serif">Parallel environment detected successfully.\<br>
Configured for compilation of parallel executables.</font><font size="3" face="serif"> </font>
<p><font size="3" face="sans-serif">For more info, read the ESPRESSO User's Guide (Doc/users-guide.tex).<br>
--------------------------------------------------------------------<br>
configure: success</font><font size="3" face="serif"> </font>
<p><font size="3" face="sans-serif"> </font><font size="3" face="serif"> </font>
<p><font size="3" face="sans-serif"> </font><font size="3" face="serif"> </font>
<p><font size="3" face="sans-serif">2) Then I did some modifications to make.sys, the final file is as following:</font><font size="3" face="serif"> </font>
<p><font size="3" face="sans-serif"><b>make.sys:</b></font><font size="3" face="serif"> </font>
<p><font size="3" face="sans-serif"># make.sys. Generated from make.sys.in by configure.</font><font size="3" face="serif"> </font>
<p><font size="3" face="sans-serif"># compilation rules</font><font size="3" face="serif"> </font>
<p><font size="3" face="sans-serif">.SUFFIXES :<br>
.SUFFIXES : .o .c .f .f90</font><font size="3" face="serif"> </font>
<p><font size="3" face="sans-serif"># most fortran compilers can directly preprocess c-like directives: use<br>
# $(MPIF90) $(F90FLAGS) -c $<<br>
# if explicit preprocessing by the C preprocessor is needed, use:<br>
# $(CPP) $(CPPFLAGS) $< -o $*.F90 <br>
# $(MPIF90) $(F90FLAGS) -c $*.F90 -o $*.o<br>
# remember the tabulator in the first column !!!</font><font size="3" face="serif"> </font>
<p><font size="3" face="sans-serif">.f90.o:<br>
$(MPIF90) $(F90FLAGS) -c $<</font><font size="3" face="serif"> </font>
<p><font size="3" face="sans-serif"># .f.o and .c.o: do not modify</font><font size="3" face="serif"> </font>
<p><font size="3" face="sans-serif">.f.o:<br>
$(F77) $(FFLAGS) -c $<</font><font size="3" face="serif"> </font>
<p><font size="3" face="sans-serif">.c.o:<br>
$(CC) $(CFLAGS) -c $<</font><font size="3" face="serif"> </font>
<p><font size="3" face="sans-serif"># topdir for linking espresso libs with plugins<br>
TOPDIR = /home/mhzhang/QE/espresso-5.2.0</font><font size="3" face="serif"> </font>
<p><font size="3" face="sans-serif"># DFLAGS = precompilation options (possible arguments to -D and -U)<br>
# used by the C compiler and preprocessor<br>
# FDFLAGS = as DFLAGS, for the f90 compiler<br>
# See include/defs.h.README for a list of options and their meaning<br>
# With the exception of IBM xlf, FDFLAGS = $(DFLAGS)<br>
# For IBM xlf, FDFLAGS is the same as DFLAGS with separating commas </font>
<p><font size="3" face="sans-serif"># MANUAL_DFLAGS = additional precompilation option(s), if desired<br>
# You may use this instead of tweaking DFLAGS and FDFLAGS<br>
# BEWARE: will not work for IBM xlf! Manually edit FDFLAGS<br>
MANUAL_DFLAGS =<br>
DFLAGS = -D__INTEL -D__FFTW3 -D__MPI -D__PARA $(MANUAL_DFLAGS)<br>
FDFLAGS = $(DFLAGS) $(MANUAL_DFLAGS)</font><font size="3" face="serif"> </font>
<p><font size="3" face="sans-serif"># IFLAGS = how to locate directories where files to be included are<br>
# In most cases, IFLAGS = -I../include</font><font size="3" face="serif"> </font>
<p><font size="3" face="sans-serif">IFLAGS = -I../include</font><font size="3" face="serif"> </font>
<p><font size="3" face="sans-serif"># MOD_FLAGS = flag used by f90 compiler to locate modules<br>
# Each Makefile defines the list of needed modules in MODFLAGS</font><font size="3" face="serif"> </font>
<p><font size="3" face="sans-serif">MOD_FLAG = -I</font><font size="3" face="serif"> </font>
<p><font size="3" face="sans-serif"># Compilers: fortran-90, fortran-77, C<br>
# If a parallel compilation is desired, MPIF90 should be a fortran-90 <br>
# compiler that produces executables for parallel execution using MPI<br>
# (such as for instance mpif90, mpf90, mpxlf90,...);<br>
# otherwise, an ordinary fortran-90 compiler (f90, g95, xlf90, ifort,...)<br>
# If you have a parallel machine but no suitable candidate for MPIF90,<br>
# try to specify the directory containing "mpif.h" in IFLAGS<br>
# and to specify the location of MPI libraries in MPI_LIBS</font><font size="3" face="serif"> </font>
<p><font size="3" face="sans-serif">MPIF90 = mpiifort<br>
#F90 = ifort<br>
CC = icc<br>
F77 = ifort</font><font size="3" face="serif"> </font>
<p><font size="3" face="sans-serif"># C preprocessor and preprocessing flags - for explicit preprocessing, <br>
# if needed (see the compilation rules above)<br>
# preprocessing flags must include DFLAGS and IFLAGS</font><font size="3" face="serif"> </font>
<p><font size="3" face="sans-serif">CPP = cpp<br>
CPPFLAGS = -P -C -traditional $(DFLAGS) $(IFLAGS)</font><font size="3" face="serif"> </font>
<p><font size="3" face="sans-serif"># compiler flags: C, F90, F77<br>
# C flags must include DFLAGS and IFLAGS<br>
# F90 flags must include MODFLAGS, IFLAGS, and FDFLAGS with appropriate syntax</font><font size="3" face="serif"> </font>
<p><font size="3" face="sans-serif">CFLAGS = -O3 $(DFLAGS) $(IFLAGS)<br>
F90FLAGS = $(FFLAGS) -nomodule -fpp $(FDFLAGS) $(IFLAGS) $(MODFLAGS)<br>
FFLAGS = -O2 -assume byterecl -g -traceback -I$(MKLROOT)/include/fftw/ -I${MKLROOT}/include/intel64/lp64 -I${MKLROOT}/include </font>
<p><font size="3" face="sans-serif"># compiler flags without optimization for fortran-77<br>
# the latter is NEEDED to properly compile dlamch.f, used by lapack</font><font size="3" face="serif"> </font>
<p><font size="3" face="sans-serif">FFLAGS_NOOPT = -O0 -assume byterecl -g -traceback</font><font size="3" face="serif"> </font>
<p><font size="3" face="sans-serif"># compiler flag needed by some compilers when the main is not fortran<br>
# Currently used for Yambo</font><font size="3" face="serif"> </font>
<p><font size="3" face="sans-serif">FFLAGS_NOMAIN = -nofor_main</font><font size="3" face="serif"> </font>
<p><font size="3" face="sans-serif"># Linker, linker-specific flags (if any)<br>
# Typically LD coincides with F90 or MPIF90, LD_LIBS is empty</font><font size="3" face="serif"> </font>
<p><font size="3" face="sans-serif">LD = mpiifort<br>
LDFLAGS = -static-intel <br>
LD_LIBS = </font>
<p><font size="3" face="sans-serif"># External Libraries (if any) : blas, lapack, fft, MPI</font><font size="3" face="serif"> </font>
<p><font size="3" face="sans-serif"># If you have nothing better, use the local copy :<br>
# BLAS_LIBS = /your/path/to/espresso/BLAS/blas.a<br>
# BLAS_LIBS_SWITCH = internal</font><font size="3" face="serif"> </font>
<p><font size="3" face="sans-serif">LINK =-Wl,--start-group \<br>
${MKLROOT}/lib/intel64/libmkl_intel_lp64.a \<br>
${MKLROOT}/lib/intel64/libmkl_core.a \<br>
${MKLROOT}/lib/intel64/libmkl_sequential.a \<br>
-Wl,--end-group \<br>
-lpthread -lm</font><font size="3" face="serif"> </font>
<p><font size="3" face="sans-serif">BLAS_LIBS =$(MKLROOT)/lib/intel64/libmkl_blas95_lp64.a \<br>
$(MKLROOT)/lib/intel64/libmkl_lapack95_lp64.a \<br>
$(LINK)</font><font size="3" face="serif"> </font>
<p><font size="3" face="sans-serif">BLAS_LIBS_SWITCH = external</font><font size="3" face="serif"> </font>
<p><font size="3" face="sans-serif"># If you have nothing better, use the local copy :<br>
# LAPACK_LIBS = /your/path/to/espresso/lapack-3.2/lapack.a<br>
# LAPACK_LIBS_SWITCH = internal<br>
# For IBM machines with essl (-D__ESSL): load essl BEFORE lapack !<br>
# remember that LAPACK_LIBS precedes BLAS_LIBS in loading order</font><font size="3" face="serif"> </font>
<p><font size="3" face="sans-serif">LAPACK_LIBS = <br>
LAPACK_LIBS_SWITCH = external</font><font size="3" face="serif"> </font>
<p><font size="3" face="sans-serif">ELPA_LIBS_SWITCH = disabled<br>
SCALAPACK_LIBS = </font>
<p><font size="3" face="sans-serif"># nothing needed here if the the internal copy of FFTW is compiled<br>
# (needs -D__FFTW in DFLAGS)</font><font size="3" face="serif"> </font>
<p><font size="3" face="sans-serif">FFT_LIBS = $(MKLROOT)/lib/intel64/libfftw3xf_intel_lp64.a</font><font size="3" face="serif"> </font>
<p><font size="3" face="sans-serif"># For parallel execution, the correct path to MPI libraries must<br>
# be specified in MPI_LIBS (except for IBM if you use mpxlf)</font><font size="3" face="serif"> </font>
<p><font size="3" face="sans-serif">MPI_LIBS = -L$(I_MPI_ROOT)/intel64/lib -lmpi</font><font size="3" face="serif"> </font>
<p><font size="3" face="sans-serif"># IBM-specific: MASS libraries, if available and if -D__MASS is defined in FDFLAGS</font><font size="3" face="serif"> </font>
<p><font size="3" face="sans-serif">MASS_LIBS = </font>
<p><font size="3" face="sans-serif"># ar command and flags - for most architectures: AR = ar, ARFLAGS = ruv</font><font size="3" face="serif"> </font>
<p><font size="3" face="sans-serif">AR = ar<br>
ARFLAGS = ruv</font><font size="3" face="serif"> </font>
<p><font size="3" face="sans-serif"># ranlib command. If ranlib is not needed (it isn't in most cases) use<br>
# RANLIB = echo</font><font size="3" face="serif"> </font>
<p><font size="3" face="sans-serif">RANLIB = ranlib</font><font size="3" face="serif"> </font>
<p><font size="3" face="sans-serif"># all internal and external libraries - do not modify</font><font size="3" face="serif"> </font>
<p><font size="3" face="sans-serif">FLIB_TARGETS = all</font><font size="3" face="serif"> </font>
<p><font size="3" face="sans-serif">LIBOBJS = ../flib/ptools.a ../flib/flib.a ../clib/clib.a ../iotk/src/libiotk.a <br>
LIBS = $(SCALAPACK_LIBS) $(LAPACK_LIBS) $(FFT_LIBS) $(BLAS_LIBS) $(MPI_LIBS) $(MASS_LIBS) $(LD_LIBS)</font><font size="3" face="serif"> </font>
<p><font size="3" face="sans-serif"># wget or curl - useful to download from network<br>
WGET = wget -O</font><font size="3" face="serif"> </font>
<p><font size="3" face="sans-serif"># Install directory <br>
PREFIX = $(INSTALLDIR)</font><font size="3" face="serif"> </font>
<p><font size="3" face="sans-serif">3) I had the following error message when running ./check-pw.x.j in /PW/tests</font><font size="3" face="serif"> </font>
<p><font size="3" face="sans-serif">[mhzhang@localhost tests]$ ./check-pw.x.j<br>
Checking atom-lsda...application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0<br>
FAILED with error condition!<br>
Input: atom-lsda.in, Output: atom-lsda.out, Reference: atom-lsda.ref<br>
Aborting<br>
[mhzhang@localhost tests]$ </font>
<p><font size="3" face="sans-serif"> </font><font size="3" face="serif"> </font>
<p><font size="3" face="sans-serif">4) Can anyone give me some clues with wrong with my install? Thanks a lot!</font><font size="3" face="serif"> </font>
<p><font size="3" face="sans-serif">PS. I add LINK and BLAS_LIBS based on Intel MKL advisor.</font><font size="3" face="serif"> </font>
<p><font size="3" face="sans-serif">Best</font><font size="3" face="serif"> </font>
<p><font size="3" face="sans-serif">Manhong Zhang</font><font size="3" face="serif"> </font>
<p><font size="3" face="sans-serif">College of Electric and Electrical Engineering</font><font size="3" face="serif"> </font>
<p><font size="3" face="sans-serif">North China Electric Power University</font><font size="3" face="serif"> </font>
<p><font size="3" face="sans-serif">Beijing China</font><font size="3" face="serif"> </font>
<p><font size="3" face="sans-serif"> </font><font size="3" face="serif"> </font>
<p><font size="3" face="sans-serif"> </font><font size="3" face="serif"> </font>
<p><font size="3" face="sans-serif"> </font><font size="3" face="serif"> </font>
<p><font size="3" face="sans-serif"> </font><font size="3" face="serif"> </font>
<p><font size="3" face="sans-serif"> </font><font size="3" face="serif"> </font>
<p><font size="3" face="sans-serif"> </font><font size="3" face="serif"> </font>
<p><font size="3" face="sans-serif"> </font><font size="3" face="serif"> </font>
<p><font size="3" face="sans-serif"> </font><font size="3" face="serif"> </font>
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