[Pw_forum] Pw_forum Digest, Vol 27, Issue 26
sreekar guddeti
colonel.sreekar at gmail.com
Mon Sep 7 04:25:49 CEST 2009
sorry for making repeated posts but on
$./configure --enable-parallel --host=x86_64
configuration is successful for parallel version
on $make all
in the compilation report i get the following warnings related to
libgfortran.so.3 and no other warnings
/usr/bin/ld: warning: libgfortran.so.1, needed by
/opt/openmpi/lib/libmpi_f90.so, may conflict with libgfortran.so.3 ( 8
times)
/usr/bin/ld: warning: libgfortran.so.1, needed by
/usr/lib/gcc/x86_64-redhat-linux6E/4.3.2/../../../liblapack.a, may conflict
with libgfortran.so.3 (many times)
hope this information is useful for suggesting a solution to the problem
sincerely,
sreekar guddeti
Dept.Physics
IIT Bombay
India
On Mon, Sep 7, 2009 at 6:36 AM, <pw_forum-request at pwscf.org> wrote:
> Send Pw_forum mailing list submissions to
> pw_forum at pwscf.org
>
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> http://www.democritos.it/mailman/listinfo/pw_forum
> or, via email, send a message with subject or body 'help' to
> pw_forum-request at pwscf.org
>
> You can reach the person managing the list at
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>
> When replying, please edit your Subject line so it is more specific
> than "Re: Contents of Pw_forum digest..."
>
>
> Today's Topics:
>
> 1. Re: Pw_forum Digest, Vol 27, Issue 25 (sreekar guddeti)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Mon, 7 Sep 2009 06:36:10 +0530
> From: sreekar guddeti <colonel.sreekar at gmail.com>
> Subject: Re: [Pw_forum] Pw_forum Digest, Vol 27, Issue 25
> To: pw_forum at pwscf.org
> Message-ID:
> <c864e4460909061806j5cde75efk76af1e8dba08d111 at mail.gmail.com>
> Content-Type: text/plain; charset="iso-8859-1"
>
> > As an alternative, try static
> > link (add -static to LDFLAGS in make.sys).
>
> The other thing that i tried was
> $make clean
> $./configure --enable-parallel --disable-shared --host=x86_64
>
> output is
> ___________________________________________
> configure: WARNING: If you wanted to set the --build type, don't use
> --host.
> If a cross compiler is detected then cross compile mode will be used.
> checking build system type... x86_64-unknown-linux-gnu
> configure: WARNING: incorrect host name ?
> checking architecture...
> configure: WARNING: unsupported architecture?
> checking for x86_64-g95... no
> checking for x86_64-gfortran... no
> checking for x86_64-f90... no
> checking for g95... no
> checking for gfortran... gfortran
> checking for Fortran 77 compiler default output file name... a.out
> checking whether the Fortran 77 compiler works... yes
> checking whether we are cross compiling... yes
> checking for suffix of executables...
> checking for suffix of object files... o
> checking whether we are using the GNU Fortran 77 compiler... yes
> checking whether gfortran accepts -g... yes
> checking for x86_64-mpif90... no
> checking for x86_64-gfortran... no
> checking for mpif90... mpif90
> checking whether we are using the GNU Fortran 77 compiler... yes
> checking whether mpif90 accepts -g... yes
> setting F90... gfortran
> setting MPIF90... mpif90
> checking for x86_64-cc... no
> checking for x86_64-gcc... no
> checking for cc... no
> checking for gcc... gcc
> checking whether we are using the GNU C compiler... yes
> checking whether gcc accepts -g... yes
> checking for gcc option to accept ANSI C... none needed
> setting CC... gcc
> checking how to run the C preprocessor... gcc -E
> checking for egrep... grep -E
> checking for ANSI C header files... yes
> checking for sys/types.h... yes
> checking for sys/stat.h... yes
> checking for stdlib.h... yes
> checking for string.h... yes
> checking for memory.h... yes
> checking for strings.h... yes
> checking for inttypes.h... yes
> checking for stdint.h... yes
> checking for unistd.h... yes
> checking for int *... yes
> checking size of int *... 8
> checking malloc.h usability... yes
> checking malloc.h presence... yes
> checking for malloc.h... yes
> checking for struct mallinfo.arena... yes
> checking for x86_64-gfortran... no
> checking for gfortran... gfortran
> checking whether we are using the GNU Fortran 77 compiler... yes
> checking whether gfortran accepts -g... yes
> setting F77... gfortran
> using F90... gfortran
> setting FFLAGS... -O3
> setting F90FLAGS... $(FFLAGS) -x f95-cpp-input
> setting FFLAGS_NOOPT... -O0
> setting CFLAGS... -O3
> setting CPP... cpp
> setting CPPFLAGS... -P -traditional
> setting LD... mpif90
> setting LDFLAGS... -static
> setting AR... ar
> setting ARFLAGS... ruv
> setting ARFLAGS_DYNAMIC...ruv
> checking whether make sets $(MAKE)... yes
> checking whether Fortran files must be preprocessed... no
> checking how to get verbose linking output from gfortran... -v
> checking for Fortran libraries of gfortran...
> -L/usr/lib/gcc/x86_64-redhat-linux6E/4.3.2
> -L/usr/lib/gcc/x86_64-redhat-linux6E/4.3.2/../../../../lib64
> -L/lib/../lib64
> -L/usr/lib/../lib64 -L/opt/intel/Compiler/11.1/046/lib/intel64
> -L/opt/intel/Compiler/11.1/046/ipp/em64t/lib
> -L/opt/intel/Compiler/11.1/046/mkl/lib/em64t
>
> -L/opt/intel/Compiler/11.1/046/tbb/em64t/cc4.1.0_libc2.4_kernel2.6.16.21/lib
> -L/usr/lib/gcc/x86_64-redhat-linux6E/4.3.2/../../.. -lgfortranbegin
> -lgfortran -lm -lgcc_s
> checking for dummy main to link with Fortran libraries... none
> checking for Fortran name-mangling scheme... lower case, underscore, no
> extra underscore
> checking for library containing dgemm... no
> in /usr/local/lib: checking for library containing dgemm... no
> in /opt/intel/Compiler/11.1/046/lib/intel64: checking for library
> containing
> dgemm... no
> in /opt/intel/Compiler/11.1/046/ipp/em64t/sharedlib: checking for library
> containing dgemm... no
> in /opt/intel/Compiler/11.1/046/mkl/lib/em64t: checking for library
> containing dgemm... no
> in
> /opt/intel/Compiler/11.1/046/tbb/em64t/cc4.1.0_libc2.4_kernel2.6.16.21/lib:
> checking for library containing dgemm... no
> in /opt/gridengine/lib/lx26-amd64: checking for library containing dgemm...
> no
> in /opt/gridengine/lib/lx26-amd64: checking for library containing dgemm...
> no
> checking for library containing dgemm... no
> in /usr/local/lib: checking for library containing dgemm... no
> in /opt/intel/Compiler/11.1/046/lib/intel64: checking for library
> containing
> dgemm... no
> in /opt/intel/Compiler/11.1/046/ipp/em64t/sharedlib: checking for library
> containing dgemm... no
> in /opt/intel/Compiler/11.1/046/mkl/lib/em64t: checking for library
> containing dgemm... no
> in
> /opt/intel/Compiler/11.1/046/tbb/em64t/cc4.1.0_libc2.4_kernel2.6.16.21/lib:
> checking for library containing dgemm... no
> in /opt/gridengine/lib/lx26-amd64: checking for library containing dgemm...
> no
> in /opt/gridengine/lib/lx26-amd64: checking for library containing dgemm...
> no
> checking for library containing zggev... no
> in /usr/local/lib: checking for library containing zggev... no
> in /opt/intel/Compiler/11.1/046/lib/intel64: checking for library
> containing
> zggev... no
> in /opt/intel/Compiler/11.1/046/ipp/em64t/sharedlib: checking for library
> containing zggev... no
> in /opt/intel/Compiler/11.1/046/mkl/lib/em64t: checking for library
> containing zggev... no
> in
> /opt/intel/Compiler/11.1/046/tbb/em64t/cc4.1.0_libc2.4_kernel2.6.16.21/lib:
> checking for library containing zggev... no
> in /opt/gridengine/lib/lx26-amd64: checking for library containing zggev...
> no
> in /opt/gridengine/lib/lx26-amd64: checking for library containing zggev...
> no
> setting BLAS_LIBS... ../flib/blas.a
> setting LAPACK_LIBS... ../flib/lapack.a
> checking for library containing fftwnd... no
> in /usr/local/lib: checking for library containing fftwnd... no
> in /cineca/prod/gnu/lib: checking for library containing fftwnd... no
> in /opt/intel/Compiler/11.1/046/lib/intel64: checking for library
> containing
> fftwnd... no
> in /opt/intel/Compiler/11.1/046/ipp/em64t/sharedlib: checking for library
> containing fftwnd... no
> in /opt/intel/Compiler/11.1/046/mkl/lib/em64t: checking for library
> containing fftwnd... no
> in
> /opt/intel/Compiler/11.1/046/tbb/em64t/cc4.1.0_libc2.4_kernel2.6.16.21/lib:
> checking for library containing fftwnd... no
> in /opt/gridengine/lib/lx26-amd64: checking for library containing
> fftwnd...
> no
> in /opt/gridengine/lib/lx26-amd64: checking for library containing
> fftwnd...
> no
> setting FFT_LIBS...
> checking for library containing fftwnd... (cached) no
> setting MASS_LIBS...
> checking for library containing mpi_init... no
> setting MPI_LIBS...
> checking for library containing mpi_init... (cached) no
> setting DFLAGS... -D__GFORTRAN -D__FFTW -D__USE_INTERNAL_FFTW
> setting IFLAGS... -I../include
> setting FDFLAGS... $(DFLAGS)
> setting RANLIB... echo
> configure: creating ./config.status
> config.status: creating include/fft_defs.h
> config.status: creating make.sys
> config.status: creating configure.msg
> config.status: creating include/c_defs.h
> config.status: include/c_defs.h is unchanged
> --------------------------------------------------------------------
> ESPRESSO can take advantage of several optimized numerical libraries
> (essl, fftw, mkl...). This configure script attempts to find them,
> but may fail if they have been installed in non-standard locations.
> If a required library is not found, the local copy will be compiled.
>
> The following libraries have been found:
> BLAS_LIBS=../flib/blas.a
> LAPACK_LIBS=../flib/lapack.a
> FFT_LIBS=
> Please check if this is what you expect.
>
> If any libraries are missing, you may specify a list of directories
> to search and retry, as follows:
> ./configure LIBDIRS="list of directories, separated by spaces"
>
> Parallel environment not detected (is this a parallel machine?).
> Configured for compilation of serial executables.
>
> For more info, read the ESPRESSO User's Guide (Doc/users-guide.tex).
> --------------------------------------------------------------------
> configure: success
> ______________________________________________
>
> but parallel version is not getting compiled
>
>
> sincerely,
> Sreekar Guddeti
> Dept. Physics
> IIT Bombay
> India
>
>
>
>
> On Mon, Sep 7, 2009 at 5:23 AM, <pw_forum-request at pwscf.org> wrote:
>
> > Send Pw_forum mailing list submissions to
> > pw_forum at pwscf.org
> >
> > To subscribe or unsubscribe via the World Wide Web, visit
> > http://www.democritos.it/mailman/listinfo/pw_forum
> > or, via email, send a message with subject or body 'help' to
> > pw_forum-request at pwscf.org
> >
> > You can reach the person managing the list at
> > pw_forum-owner at pwscf.org
> >
> > When replying, please edit your Subject line so it is more specific
> > than "Re: Contents of Pw_forum digest..."
> >
> >
> > Today's Topics:
> >
> > 1. Re: Pw_forum Digest, Vol 27, Issue 24 (sreekar guddeti)
> >
> >
> > ----------------------------------------------------------------------
> >
> > Message: 1
> > Date: Mon, 7 Sep 2009 05:23:12 +0530
> > From: sreekar guddeti <colonel.sreekar at gmail.com>
> > Subject: Re: [Pw_forum] Pw_forum Digest, Vol 27, Issue 24
> > To: pw_forum at pwscf.org
> > Message-ID:
> > <c864e4460909061653j5cfaea62t9e77de6d42dba9da at mail.gmail.com>
> > Content-Type: text/plain; charset="iso-8859-1"
> >
> > i have set variable LD_FLAGS = static in make.sys file
> >
> > and on $make all
> >
> > i get error
> > ----------------------------------------
> > libiotk.a
> > mpif90 -O3 -x f95-cpp-input -D__GFORTRAN -D__FFTW -D__USE_INTERNAL_FFTW
> > -D__MPI -D__PARA -I../include -I./ -I../Modules -I../iotk/src -I../PW
> > -I../PH -c iotk_print_kinds.f90
> > make loclib_only
> > make[3]: Entering directory `/home3/colonel/espresso-4.0.5/iotk/src'
> > make[3]: Nothing to be done for `loclib_only'.
> > make[3]: Leaving directory `/home3/colonel/espresso-4.0.5/iotk/src'
> > mpif90 -static -o iotk_print_kinds.x iotk_print_kinds.o libiotk.a
> > /opt/openmpi/lib/libopen-pal.a(dlopen.o): In function `vm_open':
> > (.text+0x123): warning: Using 'dlopen' in statically linked applications
> > requires at runtime the shared libraries from the glibc version used for
> > linking
> > /opt/openmpi/lib/libopen-rte.a(sys_info.o): In function `orte_sys_info':
> > (.text+0x16f): warning: Using 'getpwuid' in statically linked
> applications
> > requires at runtime the shared libraries from the glibc version used for
> > linking
> > /opt/openmpi/lib/libopen-pal.a(if.o): In function `opal_ifaddrtoname':
> > (.text+0x780): warning: Using 'gethostbyname' in statically linked
> > applications requires at runtime the shared libraries from the glibc
> > version
> > used for linking
> >
> >
> /usr/lib/gcc/x86_64-redhat-linux6E/4.3.2/../../../../lib64/libc.a(malloc.o):
> > In function `__malloc_check_init':
> > (.text+0x1060): multiple definition of `__malloc_check_init'
> > /opt/openmpi/lib/libopen-pal.a(lt1-malloc.o):(.text+0x3a0): first defined
> > here
> > /usr/bin/ld: Warning: size of symbol `__malloc_check_init' changed from
> 144
> > in /opt/openmpi/lib/libopen-pal.a(lt1-malloc.o) to 105 in
> >
> /usr/lib/gcc/x86_64-redhat-linux6E/4.3.2/../../../../lib64/libc.a(malloc.o)
> >
> >
> /usr/lib/gcc/x86_64-redhat-linux6E/4.3.2/../../../../lib64/libc.a(malloc.o):
> > In function `_int_free':
> > (.text+0x2230): multiple definition of `_int_free'
> > /opt/openmpi/lib/libopen-pal.a(lt1-malloc.o):(.text+0x1030): first
> defined
> > here
> > /usr/bin/ld: Warning: size of symbol `_int_free' changed from 1219 in
> > /opt/openmpi/lib/libopen-pal.a(lt1-malloc.o) to 2080 in
> >
> /usr/lib/gcc/x86_64-redhat-linux6E/4.3.2/../../../../lib64/libc.a(malloc.o)
> >
> >
> /usr/lib/gcc/x86_64-redhat-linux6E/4.3.2/../../../../lib64/libc.a(malloc.o):
> > In function `_int_malloc':
> > (.text+0x2a50): multiple definition of `_int_malloc'
> > /opt/openmpi/lib/libopen-pal.a(lt1-malloc.o):(.text+0x18c0): first
> defined
> > here
> > /usr/bin/ld: Warning: size of symbol `_int_malloc' changed from 3916 in
> > /opt/openmpi/lib/libopen-pal.a(lt1-malloc.o) to 3754 in
> >
> /usr/lib/gcc/x86_64-redhat-linux6E/4.3.2/../../../../lib64/libc.a(malloc.o)
> >
> >
> /usr/lib/gcc/x86_64-redhat-linux6E/4.3.2/../../../../lib64/libc.a(malloc.o):
> > In function `_int_memalign':
> > (.text+0x3900): multiple definition of `_int_memalign'
> > /opt/openmpi/lib/libopen-pal.a(lt1-malloc.o):(.text+0x2d40): first
> defined
> > here
> > /usr/bin/ld: Warning: size of symbol `_int_memalign' changed from 577 in
> > /opt/openmpi/lib/libopen-pal.a(lt1-malloc.o) to 550 in
> >
> /usr/lib/gcc/x86_64-redhat-linux6E/4.3.2/../../../../lib64/libc.a(malloc.o)
> >
> >
> /usr/lib/gcc/x86_64-redhat-linux6E/4.3.2/../../../../lib64/libc.a(malloc.o):
> > In function `_int_valloc':
> > (.text+0x3c30): multiple definition of `_int_valloc'
> > /opt/openmpi/lib/libopen-pal.a(lt1-malloc.o):(.text+0x2f90): first
> defined
> > here
> > /usr/bin/ld: Warning: size of symbol `_int_valloc' changed from 378 in
> > /opt/openmpi/lib/libopen-pal.a(lt1-malloc.o) to 62 in
> >
> /usr/lib/gcc/x86_64-redhat-linux6E/4.3.2/../../../../lib64/libc.a(malloc.o)
> >
> >
> /usr/lib/gcc/x86_64-redhat-linux6E/4.3.2/../../../../lib64/libc.a(malloc.o):
> > In function `_int_realloc':
> > (.text+0x3d80): multiple definition of `_int_realloc'
> > /opt/openmpi/lib/libopen-pal.a(lt1-malloc.o):(.text+0x3180): first
> defined
> > here
> > /usr/bin/ld: Warning: size of symbol `_int_realloc' changed from 875 in
> > /opt/openmpi/lib/libopen-pal.a(lt1-malloc.o) to 1411 in
> >
> /usr/lib/gcc/x86_64-redhat-linux6E/4.3.2/../../../../lib64/libc.a(malloc.o)
> >
> >
> /usr/lib/gcc/x86_64-redhat-linux6E/4.3.2/../../../../lib64/libc.a(malloc.o):
> > In function `free':
> > (.text+0x5f20): multiple definition of `free'
> > /opt/openmpi/lib/libopen-pal.a(lt1-malloc.o):(.text+0x1500): first
> defined
> > here
> > /usr/bin/ld: Warning: size of symbol `free' changed from 256 in
> > /opt/openmpi/lib/libopen-pal.a(lt1-malloc.o) to 454 in
> >
> /usr/lib/gcc/x86_64-redhat-linux6E/4.3.2/../../../../lib64/libc.a(malloc.o)
> >
> >
> /usr/lib/gcc/x86_64-redhat-linux6E/4.3.2/../../../../lib64/libc.a(malloc.o):
> > In function `malloc':
> > (.text+0x4690): multiple definition of `malloc'
> > /opt/openmpi/lib/libopen-pal.a(lt1-malloc.o):(.text+0x3830): first
> defined
> > here
> > /usr/bin/ld: Warning: size of symbol `malloc' changed from 363 in
> > /opt/openmpi/lib/libopen-pal.a(lt1-malloc.o) to 466 in
> >
> /usr/lib/gcc/x86_64-redhat-linux6E/4.3.2/../../../../lib64/libc.a(malloc.o)
> >
> >
> /usr/lib/gcc/x86_64-redhat-linux6E/4.3.2/../../../../lib64/libc.a(malloc.o):
> > In function `realloc':
> > (.text+0x60f0): multiple definition of `realloc'
> > /opt/openmpi/lib/libopen-pal.a(lt1-malloc.o):(.text+0x3bc0): first
> defined
> > here
> > /usr/bin/ld: Warning: size of symbol `realloc' changed from 490 in
> > /opt/openmpi/lib/libopen-pal.a(lt1-malloc.o) to 1184 in
> >
> /usr/lib/gcc/x86_64-redhat-linux6E/4.3.2/../../../../lib64/libc.a(malloc.o)
> > collect2: ld returned 1 exit status
> > make[2]: *** [iotk_print_kinds.x] Error 1
> > make[2]: Leaving directory `/home3/colonel/espresso-4.0.5/iotk/src'
> > make[1]: *** [lib+util] Error 2
> > make[1]: Leaving directory `/home3/colonel/espresso-4.0.5/iotk'
> > make: *** [libiotk] Error 2
> >
> > ---------------------------------------------
> >
> > sincerely
> >
> >
> > On Sun, Sep 6, 2009 at 11:35 PM, <pw_forum-request at pwscf.org> wrote:
> >
> > > Send Pw_forum mailing list submissions to
> > > pw_forum at pwscf.org
> > >
> > > To subscribe or unsubscribe via the World Wide Web, visit
> > > http://www.democritos.it/mailman/listinfo/pw_forum
> > > or, via email, send a message with subject or body 'help' to
> > > pw_forum-request at pwscf.org
> > >
> > > You can reach the person managing the list at
> > > pw_forum-owner at pwscf.org
> > >
> > > When replying, please edit your Subject line so it is more specific
> > > than "Re: Contents of Pw_forum digest..."
> > >
> > >
> > > Today's Topics:
> > >
> > > 1. Re: pw.x running but nothing happens (Bipul Rakshit)
> > > 2. pseudo potential (Mansoureh Pashangpour)
> > > 3. Re: error loading shared libraries on parallel execution
> > > (Paolo Giannozzi)
> > > 4. Re: pw.x running but nothing happens (Lorenzo Paulatto)
> > > 5. Re: Pw_forum Digest, Vol 27, Issue 23 (sreekar guddeti)
> > >
> > >
> > > ----------------------------------------------------------------------
> > >
> > > Message: 1
> > > Date: Sun, 6 Sep 2009 08:03:29 +0100
> > > From: Bipul Rakshit <bipulrr at gmail.com>
> > > Subject: Re: [Pw_forum] pw.x running but nothing happens
> > > To: PWSCF Forum <pw_forum at pwscf.org>
> > > Message-ID:
> > > <3a749910909060003k38e7f62fn4aa040900b71b42c at mail.gmail.com>
> > > Content-Type: text/plain; charset="gb2312"
> > >
> > > Dear Wangqj,
> > > The same thing happens to me.
> > > since you are using large no. of wfc, although it shows the job is
> > running
> > > in 8 procs, but sometimes if the installation is not proper, it is
> > running
> > > in 1 procs only.
> > >
> > > So better you check the parallel installation using a small job, with
> > > different no. of procs and see whether its taking lesser time as no.
> of
> > > procs increases or not?
> > >
> > > cheers
> > >
> > > 2009/9/6 wangqj1 <wangqj1 at 126.com>
> > >
> > > >
> > > > Dear pwscf users
> > > > When I run vc-relax on the computing cluster use one node which
> > has
> > > 8
> > > > CPUs.
> > > > The output file is as following:
> > > >
> > > > Program PWSCF v.4.0.1 starts ...
> > > > Today is 6Sep2009 at 7:49:30
> > > > Parallel version (MPI)
> > > > Number of processors in use: 8
> > > > R & G space division: proc/pool = 8
> > > > For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials
> or
> > > PAW
> > > > .....................................................................
> > > > Initial potential from superposition of free atoms
> > > > starting charge 435.99565, renormalised to 436.00000
> > > > Starting wfc are 254 atomic + 8 random wfc
> > > >
> > > > After one day ,it still like this and no iteration has completed
> ,there
> > > is
> > > > also no error was turn up .There is no error in the input file
> because
> > I
> > > > have test it on anthoer computer which has 4 CPUs and it runs well .
> > > > I can't find the reason about this ,any help will be appreciated .
> > > > Best Regards
> > > > Q.J.Wang
> > > > XiangTan University
> > > >
> > > >
> > > >
> > > > ------------------------------
> > > > ???????????,www.yeah.net <http://www.yeah.net/?from=footer>
> > > > _______________________________________________
> > > > Pw_forum mailing list
> > > > Pw_forum at pwscf.org
> > > > http://www.democritos.it/mailman/listinfo/pw_forum
> > > >
> > > >
> > >
> > >
> > > --
> > > Dr. Bipul Rakshit
> > > Research Associate,
> > > S N Bose Centre for Basic Sciences,
> > > Salt Lake,
> > > Kolkata 700 098
> > > India
> > > -------------- next part --------------
> > > An HTML attachment was scrubbed...
> > > URL:
> > >
> >
> http://www.democritos.it/pipermail/pw_forum/attachments/20090906/197c5bd6/attachment-0001.htm
> > >
> > > ------------------------------
> > >
> > > Message: 2
> > > Date: Sun, 6 Sep 2009 11:25:06 +0330
> > > From: Mansoureh Pashangpour <mansourehp at gmail.com>
> > > Subject: [Pw_forum] pseudo potential
> > > To: PWSCF Forum <pw_forum at pwscf.org>
> > > Message-ID:
> > > <cbe1626b0909060055o66690789yc0ae02efdfa5391e at mail.gmail.com>
> > > Content-Type: text/plain; charset="iso-8859-1"
> > >
> > > Dear all
> > > how can I plot these pseudo potentials? how can I discribe the
> > properties
> > > of pseudo potentials?
> > >
> > > *Fe.pbe-nd-rrkjus.UPF*<
> > > http://www.pwscf.org/pseudo/1.3/UPF/Fe.pbe-nd-rrkjus.UPF>
> > > (
> > > *details*<
> > > http://www.pwscf.org/pseudo/upfdetails.php?upf=Fe.pbe-nd-rrkjus.UPF>)
> > >
> > >
> > > Perdew-Burke-Ernzerhof (PBE) exch-corr
> > > nonlinear core-correction
> > > semicore state d in valence
> > > Rabe Rappe Kaxiras Joannopoulos (ultrasoft)
> > >
> > > and
> > >
> > > *H.pbe-rrkjus.UPF* <
> http://www.pwscf.org/pseudo/1.3/UPF/H.pbe-rrkjus.UPF
> > >
> > > (*details* <
> > > http://www.pwscf.org/pseudo/upfdetails.php?upf=H.pbe-rrkjus.UPF>)
> > >
> > >
> > > Perdew-Burke-Ernzerhof (PBE) exch-corr
> > > Rabe Rappe Kaxiras Joannopoulos (ultrasoft)
> > >
> > >
> > > and
> > >
> > > *O.pbe-rrkjus.UPF*
> > > <http://www.pwscf.org/pseudo/1.3/UPF/O.pbe-rrkjus.UPF> (*details*
> > > <http://www.pwscf.org/pseudo/upfdetails.php?upf=O.pbe-rrkjus.UPF>)
> > >
> > > Perdew-Burke-Ernzerhof (PBE) exch-corr
> > > Rabe Rappe Kaxiras Joannopoulos (ultrasoft)
> > >
> > >
> > > Thanks
> > > Mansoureh Pashangpour
> > > Ph.D student
> > > Islami Azad university
> > > science & reaserch branch
> > > Tehran, IRAN
> > > -------------- next part --------------
> > > An HTML attachment was scrubbed...
> > > URL:
> > >
> >
> http://www.democritos.it/pipermail/pw_forum/attachments/20090906/3efcd6f0/attachment-0001.htm
> > >
> > > ------------------------------
> > >
> > > Message: 3
> > > Date: Sun, 6 Sep 2009 10:24:48 +0200
> > > From: Paolo Giannozzi <giannozz at democritos.it>
> > > Subject: Re: [Pw_forum] error loading shared libraries on parallel
> > > execution
> > > To: PWSCF Forum <pw_forum at pwscf.org>
> > > Message-ID: <E6918F77-0C97-4F26-9F7E-BE790E9EFC6B at democritos.it>
> > > Content-Type: text/plain; charset=US-ASCII; format=flowed
> > >
> > >
> > > On Sep 6, 2009, at 1:20 , sreekar guddeti wrote:
> > >
> > > > plz suggest solutions which donot require root permissions ,
> > > > as i dont have
> > >
> > > somebody must have it. Report the problem and the
> > > solution (i.e. install gfortran on ALL processors) to
> > > whoever has root access. As an alternative, try static
> > > link (add -static to LDFLAGS in make.sys).
> > > ---
> > > Paolo Giannozzi, Dept of Physics, University of Udine
> > > via delle Scienze 208, 33100 Udine, Italy
> > > Phone +39-0432-558216, fax +39-0432-558222
> > >
> > >
> > >
> > >
> > >
> > > ------------------------------
> > >
> > > Message: 4
> > > Date: Sun, 6 Sep 2009 12:20:40 +0200 (CEST)
> > > From: "Lorenzo Paulatto" <paulatto at sissa.it>
> > > Subject: Re: [Pw_forum] pw.x running but nothing happens
> > > To: "PWSCF Forum" <pw_forum at pwscf.org>
> > > Message-ID: <46134.78.12.159.112.1252232440.squirrel at webmail.sissa.it>
> > > Content-Type: text/plain;charset=iso-8859-1
> > >
> > >
> > > On Sun, September 6, 2009 02:33, wangqj1 wrote:
> > > > After one day ,it still like this and no iteration has completed
> > ,there
> > > > is
> > > > also no error was turn up .There is no error in the input file
> because
> > I
> > > > have test it on anthoer computer which has 4 CPUs and it runs well .
> > > > I can't find the reason about this ,any help will be appreciated .
> > >
> > >
> > > Dear QJ,
> > > this is strange. But we would need more information on your hardwre
> > > configuration in order to help you. In the mean while you can check the
> > > behaviour of te pw.x processes with "top". E.g. if they are all runing
> at
> > > 100% CPU, how much memory they are taking and so on.
> > >
> > > regards
> > >
> > >
> > > --
> > > Lorenzo Paulatto
> > > SISSA & DEMOCRITOS (Trieste)
> > > phone: +39 040 3787 511
> > > skype: paulatz
> > > www: http://people.sissa.it/~paulatto/<http://people.sissa.it/%7Epaulatto/>
> <http://people.sissa.it/%7Epaulatto/>
> > <http://people.sissa.it/%7Epaulatto/>
> > >
> > >
> > >
> > > ----------------------------------------------------------------
> > > SISSA Webmail https://webmail.sissa.it/
> > > Powered by SquirrelMail http://www.squirrelmail.org/
> > >
> > >
> > >
> > > ------------------------------
> > >
> > > Message: 5
> > > Date: Sun, 6 Sep 2009 23:35:26 +0530
> > > From: sreekar guddeti <colonel.sreekar at gmail.com>
> > > Subject: Re: [Pw_forum] Pw_forum Digest, Vol 27, Issue 23
> > > To: pw_forum at pwscf.org
> > > Message-ID:
> > > <c864e4460909061105i43b1885dh6141b2789b8ae51 at mail.gmail.com>
> > > Content-Type: text/plain; charset="iso-8859-1"
> > >
> > > @duy lee
> > > i inserted the line #$ -V in my qsub script and the env variable
> > > $LD_LIBRARY_PATH is being set from script... thanks for that but still
> > > problem persists.
> > >
> > > @rakshit
> > >
> > > -----------------------------
> > > $find /usr/lib -name libgfortran*
> > > -----------------------------
> > > and output is
> > > _______________________
> > > /usr/lib/libgfortran.so.1.0.0
> > > /usr/lib/libgfortran.so.1
> > > /usr/lib/gcc/x86_64-redhat-linux6E/4.3.2/libgfortran.a
> > > /usr/lib/gcc/x86_64-redhat-linux6E/4.3.2/libgfortranbegin.a
> > > /usr/lib/gcc/x86_64-redhat-linux6E/4.3.2/libgfortran.so
> > > /usr/lib/gcc/x86_64-redhat-linux6E/4.3.2/32/libgfortran.a
> > > /usr/lib/gcc/x86_64-redhat-linux6E/4.3.2/32/libgfortranbegin.a
> > > /usr/lib/gcc/x86_64-redhat-linux6E/4.3.2/32/libgfortran.so
> > > _______________________
> > > whereas on doing
> > > -----------------------------
> > > $find /usr/lib64 -name libgfortran*
> > > -----------------------------
> > > ouput is
> > > _________________
> > > /usr/lib64/libgfortran.so.3.0.0
> > > /usr/lib64/libgfortran.so.1.0.0
> > > /usr/lib64/libgfortran.so.1
> > > find: /usr/lib64/audit: Permission denied
> > > */usr/lib64/libgfortran.so.3*
> > > _________________
> > >
> > > it means my OS has the required library, i guess
> > >
> > > i installed the QE on the head node
> > > This cluster is a Rocks cluster with
> > >
> > > # of nodes: 10 (1 head node + 9 compute nodes)
> > > # of processors/node: 8
> > > # Total # of processors: 10X8 = 80
> > >
> > > i tested the sample program for submitting batch jobs using SGE utility
> > and
> > > it is working fine(
> > >
> > >
> >
> http://www.rocksclusters.org/roll-documentation/sge/5.2/submitting-batch-jobs.html
> > > )
> > >
> > > sincerely,
> > > sreekar guddeti
> > > Dept. Physics
> > > IIT Bombay
> > > India
> > >
> > >
> > > On Sun, Sep 6, 2009 at 12:28 PM, <pw_forum-request at pwscf.org> wrote:
> > >
> > > > Send Pw_forum mailing list submissions to
> > > > pw_forum at pwscf.org
> > > >
> > > > To subscribe or unsubscribe via the World Wide Web, visit
> > > > http://www.democritos.it/mailman/listinfo/pw_forum
> > > > or, via email, send a message with subject or body 'help' to
> > > > pw_forum-request at pwscf.org
> > > >
> > > > You can reach the person managing the list at
> > > > pw_forum-owner at pwscf.org
> > > >
> > > > When replying, please edit your Subject line so it is more specific
> > > > than "Re: Contents of Pw_forum digest..."
> > > >
> > > >
> > > > Today's Topics:
> > > >
> > > > 1. Re: error loading shared libraries on parallel execution (Duy
> Le)
> > > > 2. pw.x running but nothing happens (wangqj1)
> > > > 3. Re: error loading shared libraries on parallel execution
> > > > (Bipul Rakshit)
> > > >
> > > >
> > > >
> ----------------------------------------------------------------------
> > > >
> > > > Message: 1
> > > > Date: Sat, 5 Sep 2009 19:39:17 -0400
> > > > From: Duy Le <ttduyle at gmail.com>
> > > > Subject: Re: [Pw_forum] error loading shared libraries on parallel
> > > > execution
> > > > To: PWSCF Forum <pw_forum at pwscf.org>
> > > > Message-ID:
> > > > <8974d3b20909051639u575aed19xdf474c53f9a7d877 at mail.gmail.com>
> > > > Content-Type: text/plain; charset="iso-8859-1"
> > > >
> > > > Hi,I am not sure if this help. Could you please try to add
> > > > #$ -V in your submitting script. Like this:
> > > >
> > > > #!/bin/bash
> > > > #
> > > > #$ -V
> > > > #$ -cwd
> > > > #$ -j y
> > > > #$ -S /bin/bash
> > > > #
> > > >
> > > > Good luck.
> > > > D.
> > > >
> > > > On Sat, Sep 5, 2009 at 7:20 PM, sreekar guddeti
> > > > <colonel.sreekar at gmail.com>wrote:
> > > >
> > > > > i know this issuehas been addressed and documented in
> troubleshooting
> > > > > section of the users guide.
> > > > > but i giveup in despair trying for a whole day to figure this
> problem
> > > > > i run my jobs on rocks cluster by using SGE's facility of
> submitting
> > > > batch
> > > > > jobs
> > > > >
> > > > >
> > > >
> > >
> >
> http://www.rocksclusters.org/roll-documentation/sge/5.2/submitting-batch-jobs.html
> > > > >
> > > > > what i 'apparently' observe(or doubtfully infer) is that i can
> > > > successfully
> > > > > run a single parallel job, but on submitting a second job i get the
> > > error
> > > > > ____________________________________________
> > > > > /home3/colonel/espresso-4.0.5/bin/pw.x: error while loading shared
> > > > > libraries: libgfortran.so.3: cannot open shared object file: No
> such
> > > > > file or directory
> > > > > ____________________________________________
> > > > >
> > > > >
> > > > > i find out the path for the library and added to the
> LD_LIBRARY_PATH
> > by
> > > > > writing
> > > > > _______________________________________
> > > > > #set the library path to include gfortran libraries
> > > > > export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/usr/lib64:/usr/lib
> > > > >
> > > > >
> > > > > $ECHO
> > > > > $ECHO "$LD_LIBRARY_PATH"
> > > > > $ECHO
> > > > > _______________________________________
> > > > >
> > > > > in the file which acts as script for qsub ($qsub -pe orte 4
> > > > > dosroutine.qsub) which is
> > > > >
> > > > > dosroutine.qsub
> > > > > -----------------------------------------------------------------
> > > > >
> > > > > #!/bin/bash
> > > > > #
> > > > > #$ -cwd
> > > > > #$ -j y
> > > > > #$ -S /bin/bash
> > > > > #
> > > > >
> > > > > #extract the info about no of processors involved from command line
> > > > > arguments of 'qsub'
> > > > > PROCESSORS=$NSLOTS
> > > > >
> > > > > #heuristically assign the no of processors per pool NPR
> > > > > NPR=4
> > > > > #as a result no of pools are give by
> > > > > NPK=`expr $PROCESSORS / $NPR`
> > > > >
> > > > > #!/bin/bash
> > > > > #
> > > > > #
> > > > > #Script for performing a dos calculation on a parallel processor
> > > > > WORKINGDIR=`pwd`
> > > > > ECHO="echo"
> > > > >
> > > > > #set the library path to include gfortran libraries
> > > > > export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/usr/lib64:/usr/lib
> > > > >
> > > > >
> > > > > $ECHO
> > > > > $ECHO "$LD_LIBRARY_PATH"
> > > > > $ECHO
> > > > >
> > > > > # set the needed environment variables
> > > > >
> > > > > PREFIX=`cd /home3/colonel/espresso-4.0.5 ; pwd`
> > > > > $ECHO $PREFIX
> > > > > BIN_DIR=$PREFIX/bin
> > > > > PSEUDO_DIR=$PREFIX/pseudo
> > > > > TMP_DIR=$HOME/tmp
> > > > > PARA_PREFIX="/opt/openmpi/bin/mpirun -np $PROCESSORS"
> > > > > PARA_POSTFIX="-npool $NPK"
> > > > >
> > > > > # required executables and pseudopotentials
> > > > > $ECHO
> > > > > $ECHO " executables directory: $BIN_DIR"
> > > > > $ECHO " pseudo directory: $PSEUDO_DIR"
> > > > > $ECHO " temporary directory: $TMP_DIR"
> > > > >
> > > > > #create results directory
> > > > > for DIR in "$TMP_DIR" "$WORKINGDIR/results" ; do
> > > > > if test ! -d $DIR ; then
> > > > > mkdir $DIR
> > > > > fi
> > > > > done
> > > > > cd $WORKINGDIR/results
> > > > >
> > > > >
> > > > > # variables to represent programs
> > > > > PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX"
> > > > > DOS_COMMAND="$PARA_PREFIX $BIN_DIR/dos.x $PARA_POSTFIX"
> > > > > PROJWFC_COMMAND="$PARA_PREFIX $BIN_DIR/projwfc.x $PARA_POSTFIX"
> > > > >
> > > > >
> > > > > # DOS calculation for 0Ni0
> > > > > cat > 0ni0.dos.in << EOF
> > > > > &control
> > > > > calculation='nscf'
> > > > > restart_mode='from_scratch',
> > > > > prefix='0ni0',
> > > > > pseudo_dir = '$PSEUDO_DIR/',
> > > > > outdir='$TMP_DIR/'
> > > > > /
> > > > > &system
> > > > > ibrav=2, celldm(1) =6.48, nat=1, ntyp=1,
> > > > > nspin = 2, starting_magnetization(1)=0.7,
> > > > > ecutwfc = 24.0, ecutrho = 288.0, nbnd=8,
> > > > > occupations='tetrahedra'
> > > > > /
> > > > > &electrons
> > > > > conv_thr = 1.0e-10
> > > > > mixing_beta = 0.7
> > > > > /
> > > > > ATOMIC_SPECIES
> > > > > Ni 58.69 NiUS.RRKJ3.UPF
> > > > > ATOMIC_POSITIONS
> > > > > Ni 0.0 0.0 0.0
> > > > > K_POINTS {automatic} !special points generated by tetrahedra
> > > > method
> > > > > 12 12 12 0 0 0
> > > > > EOF
> > > > >
> > > > > $ECHO " running DOS calculation for 0Ni0 ...\c"
> > > > > $PW_COMMAND < 0ni0.dos.in > 0ni0.dos.out
> > > > > $ECHO
> > > > > $ECHO " done"
> > > > >
> > > > > -------------------------------------------------------------
> > > > >
> > > > > the output i get is
> > > > >
> > > > > ************************************************
> > > > > :/usr/lib64:/usr/lib
> > > > >
> > > > > /home3/colonel/espresso-4.0.5
> > > > >
> > > > > executables directory: /home3/colonel/espresso-4.0.5/bin
> > > > > pseudo directory: /home3/colonel/espresso-4.0.5/pseudo
> > > > > temporary directory: /home3/colonel/tmp
> > > > > running DOS calculation for 0Ni0 ...\c
> > > > > /home3/colonel/espresso-4.0.5/bin/pw.x: error while loading shared
> > > > > libraries: libgfortran.so.3: cannot open shared object file: No
> such
> > > > > file or directory
> > > > > /home3/colonel/espresso-4.0.5/bin/pw.x: error while loading shared
> > > > > libraries: libgfortran.so.3: cannot open shared object file: No
> such
> > > > > file or directory
> > > > > /home3/colonel/espresso-4.0.5/bin/pw.x: error while loading shared
> > > > > libraries: libgfortran.so.3: cannot open shared object file: No
> such
> > > > > file or directory
> > > > > /home3/colonel/espresso-4.0.5/bin/pw.x: error while loading shared
> > > > > libraries: libgfortran.so.3: cannot open shared object file: No
> such
> > > > > file or directory
> > > > >
> > > > > done
> > > > > *************************************************
> > > > > plz suggest solutions which donot require root permissions , as i
> > dont
> > > > have
> > > > > thanks in advance
> > > > > --
> > > > > Sreekar Guddeti
> > > > > Department of Physics
> > > > >
> > > > > _______________________________________________
> > > > > Pw_forum mailing list
> > > > > Pw_forum at pwscf.org
> > > > > http://www.democritos.it/mailman/listinfo/pw_forum
> > > > >
> > > > >
> > > >
> > > >
> > > > --
> > > > --------------------------------------------------
> > > > Duy Le
> > > > PhD Student
> > > > Department of Physics
> > > > University of Central Florida.
> > > > -------------- next part --------------
> > > > An HTML attachment was scrubbed...
> > > > URL:
> > > >
> > >
> >
> http://www.democritos.it/pipermail/pw_forum/attachments/20090905/010fb1e3/attachment-0001.htm
> > > >
> > > > ------------------------------
> > > >
> > > > Message: 2
> > > > Date: Sun, 6 Sep 2009 08:33:25 +0800 (CST)
> > > > From: wangqj1 <wangqj1 at 126.com>
> > > > Subject: [Pw_forum] pw.x running but nothing happens
> > > > To: pw_forum <pw_forum at pwscf.org>
> > > > Message-ID:
> > > > <
> > 25470012.218281252197205181.JavaMail.coremail at bj126app52.126.com
> > > >
> > > > Content-Type: text/plain; charset="gbk"
> > > >
> > > >
> > > > Dear pwscf users
> > > > When I run vc-relax on the computing cluster use one node which
> has
> > 8
> > > > CPUs.
> > > > The output file is as following:
> > > >
> > > > Program PWSCF v.4.0.1 starts ...
> > > > Today is 6Sep2009 at 7:49:30
> > > > Parallel version (MPI)
> > > > Number of processors in use: 8
> > > > R & G space division: proc/pool = 8
> > > > For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or
> > PAW
> > > > .....................................................................
> > > > Initial potential from superposition of free atoms
> > > > starting charge 435.99565, renormalised to 436.00000
> > > > Starting wfc are 254 atomic + 8 random wfc
> > > >
> > > > After one day ,it still like this and no iteration has completed
> ,there
> > > is
> > > > also no error was turn up .There is no error in the input file
> because
> > I
> > > > have test it on anthoer computer which has 4 CPUs and it runs well .
> > > > I can't find the reason about this ,any help will be appreciated .
> > > > Best Regards
> > > > Q.J.Wang
> > > > XiangTan University
> > > >
> > > > -------------- next part --------------
> > > > An HTML attachment was scrubbed...
> > > > URL:
> > > >
> > >
> >
> http://www.democritos.it/pipermail/pw_forum/attachments/20090906/a4269bb4/attachment-0001.htm
> > > >
> > > > ------------------------------
> > > >
> > > > Message: 3
> > > > Date: Sun, 6 Sep 2009 07:58:49 +0100
> > > > From: Bipul Rakshit <bipulrr at gmail.com>
> > > > Subject: Re: [Pw_forum] error loading shared libraries on parallel
> > > > execution
> > > > To: PWSCF Forum <pw_forum at pwscf.org>
> > > > Message-ID: <
> 3a749910909052358m6f23c3sf5bdbba1b595d8d5 at mail.gmail.com>
> > > > Content-Type: text/plain; charset="iso-8859-1"
> > > >
> > > > hi,
> > > > Just from root user type
> > > > yum install libgfortran.so.3
> > > >
> > > > then it will install this files which is not present in your machine
> > > >
> > > > On Sun, Sep 6, 2009 at 12:20 AM, sreekar guddeti
> > > > <colonel.sreekar at gmail.com>wrote:
> > > >
> > > > > i know this issuehas been addressed and documented in
> troubleshooting
> > > > > section of the users guide.
> > > > > but i giveup in despair trying for a whole day to figure this
> problem
> > > > > i run my jobs on rocks cluster by using SGE's facility of
> submitting
> > > > batch
> > > > > jobs
> > > > >
> > > > >
> > > >
> > >
> >
> http://www.rocksclusters.org/roll-documentation/sge/5.2/submitting-batch-jobs.html
> > > > >
> > > > > what i 'apparently' observe(or doubtfully infer) is that i can
> > > > successfully
> > > > > run a single parallel job, but on submitting a second job i get the
> > > error
> > > > > ____________________________________________
> > > > > /home3/colonel/espresso-4.0.5/bin/pw.x: error while loading shared
> > > > > libraries: libgfortran.so.3: cannot open shared object file: No
> such
> > > > > file or directory
> > > > > ____________________________________________
> > > > >
> > > > >
> > > > > i find out the path for the library and added to the
> LD_LIBRARY_PATH
> > by
> > > > > writing
> > > > > _______________________________________
> > > > > #set the library path to include gfortran libraries
> > > > > export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/usr/lib64:/usr/lib
> > > > >
> > > > >
> > > > > $ECHO
> > > > > $ECHO "$LD_LIBRARY_PATH"
> > > > > $ECHO
> > > > > _______________________________________
> > > > >
> > > > > in the file which acts as script for qsub ($qsub -pe orte 4
> > > > > dosroutine.qsub) which is
> > > > >
> > > > > dosroutine.qsub
> > > > > -----------------------------------------------------------------
> > > > >
> > > > > #!/bin/bash
> > > > > #
> > > > > #$ -cwd
> > > > > #$ -j y
> > > > > #$ -S /bin/bash
> > > > > #
> > > > >
> > > > > #extract the info about no of processors involved from command line
> > > > > arguments of 'qsub'
> > > > > PROCESSORS=$NSLOTS
> > > > >
> > > > > #heuristically assign the no of processors per pool NPR
> > > > > NPR=4
> > > > > #as a result no of pools are give by
> > > > > NPK=`expr $PROCESSORS / $NPR`
> > > > >
> > > > > #!/bin/bash
> > > > > #
> > > > > #
> > > > > #Script for performing a dos calculation on a parallel processor
> > > > > WORKINGDIR=`pwd`
> > > > > ECHO="echo"
> > > > >
> > > > > #set the library path to include gfortran libraries
> > > > > export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/usr/lib64:/usr/lib
> > > > >
> > > > >
> > > > > $ECHO
> > > > > $ECHO "$LD_LIBRARY_PATH"
> > > > > $ECHO
> > > > >
> > > > > # set the needed environment variables
> > > > >
> > > > > PREFIX=`cd /home3/colonel/espresso-4.0.5 ; pwd`
> > > > > $ECHO $PREFIX
> > > > > BIN_DIR=$PREFIX/bin
> > > > > PSEUDO_DIR=$PREFIX/pseudo
> > > > > TMP_DIR=$HOME/tmp
> > > > > PARA_PREFIX="/opt/openmpi/bin/mpirun -np $PROCESSORS"
> > > > > PARA_POSTFIX="-npool $NPK"
> > > > >
> > > > > # required executables and pseudopotentials
> > > > > $ECHO
> > > > > $ECHO " executables directory: $BIN_DIR"
> > > > > $ECHO " pseudo directory: $PSEUDO_DIR"
> > > > > $ECHO " temporary directory: $TMP_DIR"
> > > > >
> > > > > #create results directory
> > > > > for DIR in "$TMP_DIR" "$WORKINGDIR/results" ; do
> > > > > if test ! -d $DIR ; then
> > > > > mkdir $DIR
> > > > > fi
> > > > > done
> > > > > cd $WORKINGDIR/results
> > > > >
> > > > >
> > > > > # variables to represent programs
> > > > > PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX"
> > > > > DOS_COMMAND="$PARA_PREFIX $BIN_DIR/dos.x $PARA_POSTFIX"
> > > > > PROJWFC_COMMAND="$PARA_PREFIX $BIN_DIR/projwfc.x $PARA_POSTFIX"
> > > > >
> > > > >
> > > > > # DOS calculation for 0Ni0
> > > > > cat > 0ni0.dos.in << EOF
> > > > > &control
> > > > > calculation='nscf'
> > > > > restart_mode='from_scratch',
> > > > > prefix='0ni0',
> > > > > pseudo_dir = '$PSEUDO_DIR/',
> > > > > outdir='$TMP_DIR/'
> > > > > /
> > > > > &system
> > > > > ibrav=2, celldm(1) =6.48, nat=1, ntyp=1,
> > > > > nspin = 2, starting_magnetization(1)=0.7,
> > > > > ecutwfc = 24.0, ecutrho = 288.0, nbnd=8,
> > > > > occupations='tetrahedra'
> > > > > /
> > > > > &electrons
> > > > > conv_thr = 1.0e-10
> > > > > mixing_beta = 0.7
> > > > > /
> > > > > ATOMIC_SPECIES
> > > > > Ni 58.69 NiUS.RRKJ3.UPF
> > > > > ATOMIC_POSITIONS
> > > > > Ni 0.0 0.0 0.0
> > > > > K_POINTS {automatic} !special points generated by tetrahedra
> > > > method
> > > > > 12 12 12 0 0 0
> > > > > EOF
> > > > >
> > > > > $ECHO " running DOS calculation for 0Ni0 ...\c"
> > > > > $PW_COMMAND < 0ni0.dos.in > 0ni0.dos.out
> > > > > $ECHO
> > > > > $ECHO " done"
> > > > >
> > > > > -------------------------------------------------------------
> > > > >
> > > > > the output i get is
> > > > >
> > > > > ************************************************
> > > > > :/usr/lib64:/usr/lib
> > > > >
> > > > > /home3/colonel/espresso-4.0.5
> > > > >
> > > > > executables directory: /home3/colonel/espresso-4.0.5/bin
> > > > > pseudo directory: /home3/colonel/espresso-4.0.5/pseudo
> > > > > temporary directory: /home3/colonel/tmp
> > > > > running DOS calculation for 0Ni0 ...\c
> > > > > /home3/colonel/espresso-4.0.5/bin/pw.x: error while loading shared
> > > > > libraries: libgfortran.so.3: cannot open shared object file: No
> such
> > > > > file or directory
> > > > > /home3/colonel/espresso-4.0.5/bin/pw.x: error while loading shared
> > > > > libraries: libgfortran.so.3: cannot open shared object file: No
> such
> > > > > file or directory
> > > > > /home3/colonel/espresso-4.0.5/bin/pw.x: error while loading shared
> > > > > libraries: libgfortran.so.3: cannot open shared object file: No
> such
> > > > > file or directory
> > > > > /home3/colonel/espresso-4.0.5/bin/pw.x: error while loading shared
> > > > > libraries: libgfortran.so.3: cannot open shared object file: No
> such
> > > > > file or directory
> > > > >
> > > > > done
> > > > > *************************************************
> > > > > plz suggest solutions which donot require root permissions , as i
> > dont
> > > > have
> > > > > thanks in advance
> > > > > --
> > > > > Sreekar Guddeti
> > > > > Department of Physics
> > > > >
> > > > > _______________________________________________
> > > > > Pw_forum mailing list
> > > > > Pw_forum at pwscf.org
> > > > > http://www.democritos.it/mailman/listinfo/pw_forum
> > > > >
> > > > >
> > > >
> > > >
> > > > --
> > > > Dr. Bipul Rakshit
> > > > Research Associate,
> > > > S N Bose Centre for Basic Sciences,
> > > > Salt Lake,
> > > > Kolkata 700 098
> > > > India
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> > >
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> Sreekar Guddeti
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