[Pw_forum] QE-GPU installation help
Dr. NG Siu Pang
rollyng at cityu.edu.hk
Tue Oct 27 09:59:37 CET 2015
Dear Filippo,
Thank you very much for the explanation. I start to compile QE 5.2.0 and I found the server has Intel parallel studio installed (trial version), but as I run ./configure the following error appears, what can I do?
Thank you so much!
zgdeng at NVGPU-P2807:~/QE520/espresso-5.2.0> ./configure
configure: loading site script /usr/share/site/x86_64-unknown-linux-gnu
checking build system type... x86_64-unknown-linux-gnu
detected architecture... x86_64
checking for ifort... ifort
configure: WARNING: using cross tools not prefixed with host triplet
checking for Fortran compiler default output file name... a.out
checking whether the Fortran 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 compiler... no
checking whether ifort accepts -g... yes
checking for Fortran flag to compile .f90 files... none
checking for mpif90... mpif90
checking whether we are using the GNU Fortran compiler... no
checking whether mpif90 accepts -g... no
checking version of mpif90... unknown, assuming gfortran
configure: WARNING: parallel compiler mpif90 uses gfortran, but serial compiler ifort was detected
configure: WARNING: assuming F90=gfortran, discarding ifort
setting F90... gfortran
setting MPIF90... mpif90
checking for cc... cc
checking whether we are using the GNU C compiler... yes
checking whether cc accepts -g... yes
checking for cc option to accept ISO C89... none needed
setting CC... cc
checking how to run the C preprocessor... cc -E
checking for grep that handles long lines and -e... /usr/bin/grep
checking for egrep... /usr/bin/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 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 gfortran... no
checking whether we are using the GNU Fortran 77 compiler... no
checking whether accepts -g... no
setting F77...
using F90... gfortran
setting FFLAGS... -O3 -g
setting F90FLAGS... $(FFLAGS) -x f95-cpp-input
setting FFLAGS_NOOPT... -O0 -g
setting CFLAGS... -O3
setting CPP... cpp
setting CPPFLAGS... -P -C -traditional
setting LD... mpif90
setting LDFLAGS... -g -pthread
setting AR... ar
setting ARFLAGS... ruv
checking whether make sets $(MAKE)... yes
checking whether Fortran files must be preprocessed... no
checking how to get verbose linking output from ... configure: WARNING: compilation failed
checking for Fortran 77 libraries of ...
checking for dummy main to link with Fortran 77 libraries... none
checking for Fortran 77 name-mangling scheme... configure: error: in `/home/zgdeng/QE520/espresso-5.2.0':
configure: error: cannot compile a simple Fortran program
See `config.log' for more details.
So, I took a look at config.log, it shows
This file contains any messages produced by compilers while
running configure, to aid debugging if configure makes a mistake.
It was created by ESPRESSO configure 5.2.0, which was
generated by GNU Autoconf 2.63. Invocation command line was
$ ./install/configure
## --------- ##
## Platform. ##
## --------- ##
hostname = NVGPU-P2807
uname -m = x86_64
uname -r = 3.7.10-1.45-desktop
uname -s = Linux
uname -v = #1 SMP PREEMPT Tue Dec 16 20:27:58 UTC 2014 (4c885a1)
/usr/bin/uname -p = x86_64
/bin/uname -X = unknown
/bin/arch = x86_64
/usr/bin/arch -k = unknown
/usr/convex/getsysinfo = unknown
/usr/bin/hostinfo = unknown
/bin/machine = unknown
/usr/bin/oslevel = unknown
/bin/universe = unknown
PATH: /opt/intel/bin
PATH: /opt/intel/advisor_xe_2015.1.0.367266/bin64
PATH: /opt/intel/vtune_amplifier_xe_2015.1.0.367959/bin64
PATH: /opt/intel/inspector_xe_2015.1.0.366509/bin64
PATH: /opt/intel//impi/5.0.1.035/intel64/bin
PATH: /opt/intel//itac/9.0.1.033/intel64/bin
PATH: /opt/intel//impi/5.0.1.035/intel64/bin
PATH: /opt/intel/composer_xe_2015.0.090/bin/intel64
PATH: /opt/intel/composer_xe_2015.0.090/mpirt/bin/intel64
PATH: /opt/intel/composer_xe_2015.0.090/debugger/gdb/intel64_mic/bin
PATH: /opt/intel/bin
PATH: /opt/intel/advisor_xe_2015.1.0.367266/bin64
PATH: /opt/intel/vtune_amplifier_xe_2015.1.0.367959/bin64
PATH: /opt/intel/inspector_xe_2015.1.0.366509/bin64
PATH: /opt/intel//impi/5.0.1.035/intel64/bin
PATH: /opt/intel//itac/9.0.1.033/intel64/bin
PATH: /opt/intel/composer_xe_2015.0.090/bin/intel64
PATH: /opt/intel/composer_xe_2015.0.090/mpirt/bin/intel64
PATH: /opt/intel/composer_xe_2015.0.090/debugger/gdb/intel64_mic/bin
PATH: /usr/lib64/mpi/gcc/openmpi/bin
PATH: /home/zgdeng/bin
PATH: /usr/local/bin
PATH: /usr/bin
PATH: /bin
PATH: /usr/bin/X11
PATH: /usr/X11R6/bin
PATH: /usr/games
## ----------- ##
## Core tests. ##
## ----------- ##
configure:1768: loading site script /usr/share/site/x86_64-unknown-linux-gnu
| #!/bin/sh
| # Site script for configure. It is resourced via $CONFIG_SITE environment varaible.
|
| # If user did not specify libdir, guess the correct target:
| # Use lib64 for 64 bit bi-arch targets, keep the default for the rest.
| if test "$libdir" = '${exec_prefix}/lib' ; then
|
| ac_config_site_64bit_host=NONE
|
| case "$host" in
| "" )
| # User did not specify host target.
| # The native platform x86_64 is a bi-arch platform.
| # Try to detect cross-compilation to inferior architecture.
|
| # We are trying to guess 32-bit target compilation. It's not as easy as
| # it sounds, as there is possible several intermediate combinations.
| ac_config_site_cross_to_32bit_host=NONE
|
| # User defined -m32 in CFLAGS or CXXFLAGS:
| # (It's sufficient for 32-bit, but alone may cause mis-behavior of some checks.)
| case "$CFLAGS" in
| *-m32*)
| ac_config_site_cross_to_32bit_host=YES
| ;;
| esac
| case "$CXXFLAGS" in
| *-m32*)
| ac_config_site_cross_to_32bit_host=YES
| ;;
| esac
|
| # Running with linux32:
| # (Changes detected platform, but not the toolchain target.)
| case "`/bin/uname -i`" in
| x86_64 | ppc64 | s390x )
| ;;
| * )
| ac_config_site_cross_to_32bit_host=YES
| ;;
| esac
|
| if test "x$ac_config_site_cross_to_32bit_host" = xNONE; then
| ac_config_site_64bit_host=YES
| fi
|
| ;;
| *x86_64* | *ppc64* | *s390x* )
| ac_config_site_64bit_host=YES
| ;;
| esac
|
| if test "x$ac_config_site_64bit_host" = xYES; then
| libdir='${exec_prefix}/lib64'
| fi
| fi
|
| # If user did not specify libexecdir, set the correct target:
| # Nor FHS nor openSUSE allow prefix/libexec. Let's default to prefix/lib.
|
| if test "$libexecdir" = '${exec_prefix}/libexec' ; then
| libexecdir='${exec_prefix}/lib'
| fi
|
| # Continue with the standard behavior of configure defined in AC_SITE_LOAD:
| if test "x$prefix" != xNONE; then
| ac_site_file1=$prefix/share/config.site
| ac_site_file2=$prefix/etc/config.site
| else
| ac_site_file1=$ac_default_prefix/share/config.site
| ac_site_file2=$ac_default_prefix/etc/config.site
| fi
| for ac_site_file in "$ac_site_file1" "$ac_site_file2"
| do
| test "x$ac_site_file" = xNONE && continue
| if test /dev/null != "$ac_site_file" && test -r "$ac_site_file"; then
| { $as_echo "/usr/share/site/x86_64-unknown-linux-gnu:${as_lineno-$LINENO}: loading site script $ac_site_file" >&5
| $as_echo "/usr/share/site/x86_64-unknown-linux-gnu: loading site script $ac_site_file" >&6;}
| sed 's/^/| /' "$ac_site_file" >&5
| . "$ac_site_file" \
| || { { $as_echo "/usr/share/site/x86_64-unknown-linux-gnu:${as_lineno-$LINENO}: error: in \`$ac_pwd':" >&5
| $as_echo "/usr/share/site/x86_64-unknown-linux-gnu: error: in \`$ac_pwd':" >&2;}
| as_fn_error $? "failed to load site script $ac_site_file
| See \`config.log' for more details" "$LINENO" 5; }
| fi
| done
configure:2125: checking build system type
configure:2143: result: x86_64-unknown-linux-gnu
configure:2367: checking for ifort
configure:2383: found /opt/intel/bin/ifort
configure:2394: result: ifort
configure:2410: WARNING: using cross tools not prefixed with host triplet
configure:2420: checking for Fortran compiler version
configure:2428: ifort --version >&5
ifort (IFORT) 15.0.0 20140723
Copyright (C) 1985-2014 Intel Corporation. All rights reserved.
configure:2432: $? = 0
configure:2439: ifort -v >&5
ifort version 15.0.0
configure:2443: $? = 0
configure:2450: ifort -V >&5
Intel(R) Fortran Intel(R) 64 Compiler XE for applications running on Intel(R) 64, Version 15.0.0.090 Build 20140723
Copyright (C) 1985-2014 Intel Corporation. All rights reserved.
configure:2454: $? = 0
configure:2468: checking for Fortran compiler default output file name
configure:2490: ifort conftest.f >&5
configure:2494: $? = 0
configure:2532: result: a.out
configure:2551: checking whether the Fortran compiler works
configure:2584: result: yes
configure:2591: checking whether we are cross compiling
configure:2593: result: yes
configure:2596: checking for suffix of executables
configure:2603: ifort -o conftest conftest.f >&5
configure:2607: $? = 0
configure:2633: result:
configure:2639: checking for suffix of object files
configure:2655: ifort -c conftest.f >&5
configure:2659: $? = 0
configure:2684: result: o
configure:2692: checking whether we are using the GNU Fortran compiler
configure:2711: ifort -c conftest.F >&5
conftest.F(3): error #5082: Syntax error, found END-OF-STATEMENT when expecting one of: ( % [ : . = =>
choke me
---------------^
conftest.F(3): error #6218: This statement is positioned incorrectly and/or has syntax errors.
choke me
---------------^
compilation aborted for conftest.F (code 1)
configure:2718: $? = 1
configure: failed program was:
| program main
| #ifndef __GNUC__
| choke me
| #endif
|
| end
configure:2735: result: no
configure:2741: checking whether ifort accepts -g
configure:2758: ifort -c -g conftest.f >&5
configure:2765: $? = 0
configure:2781: result: yes
configure:2811: checking for Fortran flag to compile .f90 files
configure:2833: ifort -c -g conftest.f90 >&5
configure:2840: $? = 0
configure:2859: result: none
configure:2946: checking for mpif90
configure:2962: found /opt/intel//impi/5.0.1.035/intel64/bin/mpif90
configure:2973: result: mpif90
configure:2999: checking for Fortran compiler version
configure:3007: mpif90 --version >&5
/opt/intel//impi/5.0.1.035/intel64/bin/mpif90: line 590: gfortran: command not found
/opt/intel//impi/5.0.1.035/intel64/bin/mpif90: line 760: gfortran: command not found
configure:3011: $? = 0
configure:3018: mpif90 -v >&5
mpif90 for the Intel(R) MPI Library 5.0 Update 1 for Linux*
Copyright(C) 2003-2014, Intel Corporation. All rights reserved.
/opt/intel//impi/5.0.1.035/intel64/bin/mpif90: line 590: gfortran: command not found
/opt/intel//impi/5.0.1.035/intel64/bin/mpif90: line 769: gfortran: command not found
configure:3022: $? = 127
configure:3029: mpif90 -V >&5
/opt/intel//impi/5.0.1.035/intel64/bin/mpif90: line 590: gfortran: command not found
/opt/intel//impi/5.0.1.035/intel64/bin/mpif90: line 760: gfortran: command not found
configure:3033: $? = 0
configure:3041: checking whether we are using the GNU Fortran compiler
configure:3060: mpif90 -c -g conftest.F >&5
/opt/intel//impi/5.0.1.035/intel64/bin/mpif90: line 590: gfortran: command not found
/opt/intel//impi/5.0.1.035/intel64/bin/mpif90: line 769: gfortran: command not found
configure:3067: $? = 127
configure: failed program was:
| program main
| #ifndef __GNUC__
| choke me
| #endif
|
| end
configure:3084: result: no
configure:3090: checking whether mpif90 accepts -g
configure:3107: mpif90 -c -g conftest.f90 >&5
/opt/intel//impi/5.0.1.035/intel64/bin/mpif90: line 590: gfortran: command not found
/opt/intel//impi/5.0.1.035/intel64/bin/mpif90: line 769: gfortran: command not found
configure:3114: $? = 127
configure: failed program was:
| program main
|
| end
configure:3130: result: no
configure:3510: WARNING: parallel compiler mpif90 uses gfortran, but serial compiler ifort was detected
configure:3512: WARNING: assuming F90=gfortran, discarding ifort
configure:3669: checking for cc
configure:3685: found /usr/bin/cc
configure:3696: result: cc
configure:3730: checking for C compiler version
configure:3738: cc --version >&5
cc (SUSE Linux) 4.7.2 20130108 [gcc-4_7-branch revision 195012]
Copyright (C) 2012 Free Software Foundation, Inc.
This is free software; see the source for copying conditions. There is NO
warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
configure:3742: $? = 0
configure:3749: cc -v >&5
Using built-in specs.
COLLECT_GCC=cc
COLLECT_LTO_WRAPPER=/usr/lib64/gcc/x86_64-suse-linux/4.7/lto-wrapper
Target: x86_64-suse-linux
Configured with: ../configure --prefix=/usr --infodir=/usr/share/info --mandir=/usr/share/man --libdir=/usr/lib64 --libexecdir=/usr/lib64 --enable-languages=c,c++,objc,fortran,obj-c++,java,ada --enable-checking=release --with-gxx-include-dir=/usr/include/c++/4.7 --enable-ssp --disable-libssp --disable-libitm --disable-plugin --with-bugurl=http://bugs.opensuse.org/ --with-pkgversion='SUSE Linux' --disable-libgcj --disable-libmudflap --with-slibdir=/lib64 --with-system-zlib --enable-__cxa_atexit --enable-libstdcxx-allocator=new --disable-libstdcxx-pch --enable-version-specific-runtime-libs --enable-linker-build-id --program-suffix=-4.7 --enable-linux-futex --without-system-libunwind --with-arch-32=i586 --with-tune=generic --build=x86_64-suse-linux
Thread model: posix
gcc version 4.7.2 20130108 [gcc-4_7-branch revision 195012] (SUSE Linux)
configure:3753: $? = 0
configure:3760: cc -V >&5
cc: error: unrecognized command line option '-V'
cc: fatal error: no input files
compilation terminated.
configure:3764: $? = 1
configure:3767: checking whether we are using the GNU C compiler
configure:3796: cc -c conftest.c >&5
configure:3803: $? = 0
configure:3820: result: yes
configure:3829: checking whether cc accepts -g
configure:3859: cc -c -g conftest.c >&5
configure:3866: $? = 0
configure:3967: result: yes
configure:3984: checking for cc option to accept ISO C89
configure:4058: cc -c -g -O2 conftest.c >&5
configure:4065: $? = 0
configure:4088: result: none needed
configure:4119: checking how to run the C preprocessor
configure:4159: cc -E conftest.c
configure:4166: $? = 0
configure:4197: cc -E conftest.c
conftest.c:8:28: fatal error: ac_nonexistent.h: No such file or directory
compilation terminated.
configure:4204: $? = 1
configure: failed program was:
| /* confdefs.h. */
| #define PACKAGE_NAME "ESPRESSO"
| #define PACKAGE_TARNAME "espresso"
| #define PACKAGE_VERSION "5.2.0"
| #define PACKAGE_STRING "ESPRESSO 5.2.0"
| #define PACKAGE_BUGREPORT ""
| /* end confdefs.h. */
| #include <ac_nonexistent.h>
configure:4237: result: cc -E
configure:4266: cc -E conftest.c
configure:4273: $? = 0
configure:4304: cc -E conftest.c
conftest.c:8:28: fatal error: ac_nonexistent.h: No such file or directory
compilation terminated.
configure:4311: $? = 1
configure: failed program was:
| /* confdefs.h. */
| #define PACKAGE_NAME "ESPRESSO"
| #define PACKAGE_TARNAME "espresso"
| #define PACKAGE_VERSION "5.2.0"
| #define PACKAGE_STRING "ESPRESSO 5.2.0"
| #define PACKAGE_BUGREPORT ""
| /* end confdefs.h. */
| #include <ac_nonexistent.h>
configure:4351: checking for grep that handles long lines and -e
configure:4411: result: /usr/bin/grep
configure:4416: checking for egrep
configure:4480: result: /usr/bin/grep -E
configure:4485: checking for ANSI C header files
configure:4515: cc -c -g -O2 conftest.c >&5
configure:4522: $? = 0
configure:4653: result: yes
configure:4677: checking for sys/types.h
configure:4698: cc -c -g -O2 conftest.c >&5
configure:4705: $? = 0
configure:4722: result: yes
configure:4677: checking for sys/stat.h
configure:4698: cc -c -g -O2 conftest.c >&5
configure:4705: $? = 0
configure:4722: result: yes
configure:4677: checking for stdlib.h
configure:4698: cc -c -g -O2 conftest.c >&5
configure:4705: $? = 0
configure:4722: result: yes
configure:4677: checking for string.h
configure:4698: cc -c -g -O2 conftest.c >&5
configure:4705: $? = 0
configure:4722: result: yes
configure:4677: checking for memory.h
configure:4698: cc -c -g -O2 conftest.c >&5
configure:4705: $? = 0
configure:4722: result: yes
configure:4677: checking for strings.h
configure:4698: cc -c -g -O2 conftest.c >&5
configure:4705: $? = 0
configure:4722: result: yes
configure:4677: checking for inttypes.h
configure:4698: cc -c -g -O2 conftest.c >&5
configure:4705: $? = 0
configure:4722: result: yes
configure:4677: checking for stdint.h
configure:4698: cc -c -g -O2 conftest.c >&5
configure:4705: $? = 0
configure:4722: result: yes
configure:4677: checking for unistd.h
configure:4698: cc -c -g -O2 conftest.c >&5
configure:4705: $? = 0
configure:4722: result: yes
configure:4740: checking size of int *
configure:4770: cc -c -g -O2 conftest.c >&5
configure:4777: $? = 0
configure:4807: cc -c -g -O2 conftest.c >&5
conftest.c: In function 'main':
conftest.c:54:12: error: size of array 'test_array' is negative
configure:4814: $? = 1
configure: failed program was:
| /* confdefs.h. */
| #define PACKAGE_NAME "ESPRESSO"
| #define PACKAGE_TARNAME "espresso"
| #define PACKAGE_VERSION "5.2.0"
| #define PACKAGE_STRING "ESPRESSO 5.2.0"
| #define PACKAGE_BUGREPORT ""
| #define STDC_HEADERS 1
| #define HAVE_SYS_TYPES_H 1
| #define HAVE_SYS_STAT_H 1
| #define HAVE_STDLIB_H 1
| #define HAVE_STRING_H 1
| #define HAVE_MEMORY_H 1
| #define HAVE_STRINGS_H 1
| #define HAVE_INTTYPES_H 1
| #define HAVE_STDINT_H 1
| #define HAVE_UNISTD_H 1
| /* end confdefs.h. */
| #include <stdio.h>
| #ifdef HAVE_SYS_TYPES_H
| # include <sys/types.h>
| #endif
| #ifdef HAVE_SYS_STAT_H
| # include <sys/stat.h>
| #endif
| #ifdef STDC_HEADERS
| # include <stdlib.h>
| # include <stddef.h>
| #else
| # ifdef HAVE_STDLIB_H
| # include <stdlib.h>
| # endif
| #endif
| #ifdef HAVE_STRING_H
| # if !defined STDC_HEADERS && defined HAVE_MEMORY_H
| # include <memory.h>
| # endif
| # include <string.h>
| #endif
| #ifdef HAVE_STRINGS_H
| # include <strings.h>
| #endif
| #ifdef HAVE_INTTYPES_H
| # include <inttypes.h>
| #endif
| #ifdef HAVE_STDINT_H
| # include <stdint.h>
| #endif
| #ifdef HAVE_UNISTD_H
| # include <unistd.h>
| #endif
| int
| main ()
| {
| static int test_array [1 - 2 * !(((long int) (sizeof (int *))) <= 0)];
| test_array [0] = 0
|
| ;
| return 0;
| }
configure:4807: cc -c -g -O2 conftest.c >&5
conftest.c: In function 'main':
conftest.c:54:12: error: size of array 'test_array' is negative
configure:4814: $? = 1
configure: failed program was:
| /* confdefs.h. */
| #define PACKAGE_NAME "ESPRESSO"
| #define PACKAGE_TARNAME "espresso"
| #define PACKAGE_VERSION "5.2.0"
| #define PACKAGE_STRING "ESPRESSO 5.2.0"
| #define PACKAGE_BUGREPORT ""
| #define STDC_HEADERS 1
| #define HAVE_SYS_TYPES_H 1
| #define HAVE_SYS_STAT_H 1
| #define HAVE_STDLIB_H 1
| #define HAVE_STRING_H 1
| #define HAVE_MEMORY_H 1
| #define HAVE_STRINGS_H 1
| #define HAVE_INTTYPES_H 1
| #define HAVE_STDINT_H 1
| #define HAVE_UNISTD_H 1
| /* end confdefs.h. */
| #include <stdio.h>
| #ifdef HAVE_SYS_TYPES_H
| # include <sys/types.h>
| #endif
| #ifdef HAVE_SYS_STAT_H
| # include <sys/stat.h>
| #endif
| #ifdef STDC_HEADERS
| # include <stdlib.h>
| # include <stddef.h>
| #else
| # ifdef HAVE_STDLIB_H
| # include <stdlib.h>
| # endif
| #endif
| #ifdef HAVE_STRING_H
| # if !defined STDC_HEADERS && defined HAVE_MEMORY_H
| # include <memory.h>
| # endif
| # include <string.h>
| #endif
| #ifdef HAVE_STRINGS_H
| # include <strings.h>
| #endif
| #ifdef HAVE_INTTYPES_H
| # include <inttypes.h>
| #endif
| #ifdef HAVE_STDINT_H
| # include <stdint.h>
| #endif
| #ifdef HAVE_UNISTD_H
| # include <unistd.h>
| #endif
| int
| main ()
| {
| static int test_array [1 - 2 * !(((long int) (sizeof (int *))) <= 1)];
| test_array [0] = 0
|
| ;
| return 0;
| }
configure:4807: cc -c -g -O2 conftest.c >&5
conftest.c: In function 'main':
conftest.c:54:12: error: size of array 'test_array' is negative
configure:4814: $? = 1
configure: failed program was:
| /* confdefs.h. */
| #define PACKAGE_NAME "ESPRESSO"
| #define PACKAGE_TARNAME "espresso"
| #define PACKAGE_VERSION "5.2.0"
| #define PACKAGE_STRING "ESPRESSO 5.2.0"
| #define PACKAGE_BUGREPORT ""
| #define STDC_HEADERS 1
| #define HAVE_SYS_TYPES_H 1
| #define HAVE_SYS_STAT_H 1
| #define HAVE_STDLIB_H 1
| #define HAVE_STRING_H 1
| #define HAVE_MEMORY_H 1
| #define HAVE_STRINGS_H 1
| #define HAVE_INTTYPES_H 1
| #define HAVE_STDINT_H 1
| #define HAVE_UNISTD_H 1
| /* end confdefs.h. */
| #include <stdio.h>
| #ifdef HAVE_SYS_TYPES_H
| # include <sys/types.h>
| #endif
| #ifdef HAVE_SYS_STAT_H
| # include <sys/stat.h>
| #endif
| #ifdef STDC_HEADERS
| # include <stdlib.h>
| # include <stddef.h>
| #else
| # ifdef HAVE_STDLIB_H
| # include <stdlib.h>
| # endif
| #endif
| #ifdef HAVE_STRING_H
| # if !defined STDC_HEADERS && defined HAVE_MEMORY_H
| # include <memory.h>
| # endif
| # include <string.h>
| #endif
| #ifdef HAVE_STRINGS_H
| # include <strings.h>
| #endif
| #ifdef HAVE_INTTYPES_H
| # include <inttypes.h>
| #endif
| #ifdef HAVE_STDINT_H
| # include <stdint.h>
| #endif
| #ifdef HAVE_UNISTD_H
| # include <unistd.h>
| #endif
| int
| main ()
| {
| static int test_array [1 - 2 * !(((long int) (sizeof (int *))) <= 3)];
| test_array [0] = 0
|
| ;
| return 0;
| }
configure:4807: cc -c -g -O2 conftest.c >&5
conftest.c: In function 'main':
conftest.c:54:12: error: size of array 'test_array' is negative
configure:4814: $? = 1
configure: failed program was:
| /* confdefs.h. */
| #define PACKAGE_NAME "ESPRESSO"
| #define PACKAGE_TARNAME "espresso"
| #define PACKAGE_VERSION "5.2.0"
| #define PACKAGE_STRING "ESPRESSO 5.2.0"
| #define PACKAGE_BUGREPORT ""
| #define STDC_HEADERS 1
| #define HAVE_SYS_TYPES_H 1
| #define HAVE_SYS_STAT_H 1
| #define HAVE_STDLIB_H 1
| #define HAVE_STRING_H 1
| #define HAVE_MEMORY_H 1
| #define HAVE_STRINGS_H 1
| #define HAVE_INTTYPES_H 1
| #define HAVE_STDINT_H 1
| #define HAVE_UNISTD_H 1
| /* end confdefs.h. */
| #include <stdio.h>
| #ifdef HAVE_SYS_TYPES_H
| # include <sys/types.h>
| #endif
| #ifdef HAVE_SYS_STAT_H
| # include <sys/stat.h>
| #endif
| #ifdef STDC_HEADERS
| # include <stdlib.h>
| # include <stddef.h>
| #else
| # ifdef HAVE_STDLIB_H
| # include <stdlib.h>
| # endif
| #endif
| #ifdef HAVE_STRING_H
| # if !defined STDC_HEADERS && defined HAVE_MEMORY_H
| # include <memory.h>
| # endif
| # include <string.h>
| #endif
| #ifdef HAVE_STRINGS_H
| # include <strings.h>
| #endif
| #ifdef HAVE_INTTYPES_H
| # include <inttypes.h>
| #endif
| #ifdef HAVE_STDINT_H
| # include <stdint.h>
| #endif
| #ifdef HAVE_UNISTD_H
| # include <unistd.h>
| #endif
| int
| main ()
| {
| static int test_array [1 - 2 * !(((long int) (sizeof (int *))) <= 7)];
| test_array [0] = 0
|
| ;
| return 0;
| }
configure:4807: cc -c -g -O2 conftest.c >&5
configure:4814: $? = 0
configure:4962: cc -c -g -O2 conftest.c >&5
configure:4969: $? = 0
configure:4962: cc -c -g -O2 conftest.c >&5
configure:4969: $? = 0
configure:4962: cc -c -g -O2 conftest.c >&5
configure:4969: $? = 0
configure:5085: result: 8
configure:5111: checking malloc.h usability
configure:5128: cc -c -g -O2 conftest.c >&5
configure:5135: $? = 0
configure:5149: result: yes
configure:5153: checking malloc.h presence
configure:5168: cc -E conftest.c
configure:5175: $? = 0
configure:5189: result: yes
configure:5217: checking for malloc.h
configure:5224: result: yes
configure:5237: checking for struct mallinfo.arena
configure:5266: cc -c -g -O2 conftest.c >&5
configure:5273: $? = 0
configure:5332: result: yes
configure:5399: checking for gfortran
configure:5429: result: no
configure:5452: checking for Fortran 77 compiler version
configure:5460: --version >&5
./install/configure: line 5462: --version: command not found
configure:5464: $? = 127
configure:5471: -v >&5
./install/configure: line 5473: -v: command not found
configure:5475: $? = 127
configure:5482: -V >&5
./install/configure: line 5484: -V: command not found
configure:5486: $? = 127
configure:5494: checking whether we are using the GNU Fortran 77 compiler
configure:5513: -c conftest.F >&5
./install/configure: line 5515: -c: command not found
configure:5520: $? = 127
configure: failed program was:
| program main
| #ifndef __GNUC__
| choke me
| #endif
|
| end
configure:5537: result: no
configure:5543: checking whether accepts -g
configure:5560: -c -g conftest.f >&5
./install/configure: line 5562: -c: command not found
configure:5567: $? = 127
configure: failed program was:
| program main
|
| end
configure:5583: result: no
configure:5951: checking whether make sets $(MAKE)
configure:5973: result: yes
configure:6014: checking how to get verbose linking output from
configure:6030: -c conftest.f >&5
./install/configure: line 6032: -c: command not found
configure:6037: $? = 127
configure: failed program was:
| program main
|
| end
configure:6121: WARNING: compilation failed
configure:6128: result:
configure:6130: checking for Fortran 77 libraries of
configure:6153: -o conftest conftest.f
./install/configure: line 6157: -o: command not found
configure:6330: result:
configure:6346: checking for dummy main to link with Fortran 77 libraries
configure:6390: cc -o conftest -g -O2 conftest.c >&5
configure:6397: $? = 0
configure:6485: result: none
configure:6524: checking for Fortran 77 name-mangling scheme
configure:6543: -c conftest.f >&5
./install/configure: line 6545: -c: command not found
configure:6550: $? = 127
configure: failed program was:
| subroutine foobar()
| return
| end
| subroutine foo_bar()
| return
| end
configure:6752: error: in `/home/zgdeng/QE520/espresso-5.2.0':
configure:6755: error: cannot compile a simple Fortran program
See `config.log' for more details.
## ---------------- ##
## Cache variables. ##
## ---------------- ##
ac_cv_build=x86_64-unknown-linux-gnu
ac_cv_c_compiler_gnu=yes
ac_cv_env_CC_set=
ac_cv_env_CC_value=
ac_cv_env_CFLAGS_set=
ac_cv_env_CFLAGS_value=
ac_cv_env_CPPFLAGS_set=
ac_cv_env_CPPFLAGS_value=
ac_cv_env_CPP_set=
ac_cv_env_CPP_value=
ac_cv_env_EXTLIB_FLAGS_set=
ac_cv_env_EXTLIB_FLAGS_value=
ac_cv_env_F77_set=
ac_cv_env_F77_value=
ac_cv_env_FCFLAGS_set=
ac_cv_env_FCFLAGS_value=
ac_cv_env_FC_set=
ac_cv_env_FC_value=
ac_cv_env_FFLAGS_set=
ac_cv_env_FFLAGS_value=
ac_cv_env_LDFLAGS_set=
ac_cv_env_LDFLAGS_value=
ac_cv_env_LIBS_set=
ac_cv_env_LIBS_value=
ac_cv_env_build_alias_set=
ac_cv_env_build_alias_value=
ac_cv_env_host_alias_set=
ac_cv_env_host_alias_value=
ac_cv_env_target_alias_set=
ac_cv_env_target_alias_value=
ac_cv_f77_compiler_gnu=no
ac_cv_f77_dummy_main=none
ac_cv_f77_libs=
ac_cv_fc_compiler_gnu=no
ac_cv_fc_srcext_f90=none
ac_cv_fortran_dummy_main=none
ac_cv_header_inttypes_h=yes
ac_cv_header_malloc_h=yes
ac_cv_header_memory_h=yes
ac_cv_header_stdc=yes
ac_cv_header_stdint_h=yes
ac_cv_header_stdlib_h=yes
ac_cv_header_string_h=yes
ac_cv_header_strings_h=yes
ac_cv_header_sys_stat_h=yes
ac_cv_header_sys_types_h=yes
ac_cv_header_unistd_h=yes
ac_cv_member_struct_mallinfo_arena=yes
ac_cv_objext=o
ac_cv_path_EGREP='/usr/bin/grep -E'
ac_cv_path_GREP=/usr/bin/grep
ac_cv_prog_CPP='cc -E'
ac_cv_prog_ac_ct_CC=cc
ac_cv_prog_ac_ct_FC=mpif90
ac_cv_prog_cc_c89=
ac_cv_prog_cc_g=yes
ac_cv_prog_f77_g=no
ac_cv_prog_fc_g=no
ac_cv_prog_make_make_set=yes
ac_cv_sizeof_int_p=8
## ----------------- ##
## Output variables. ##
## ----------------- ##
CC='cc'
CFLAGS='-g -O2'
CPP='cc -E'
CPPFLAGS=''
DEFS=''
ECHO_C=''
ECHO_N='-n'
ECHO_T=''
EGREP='/usr/bin/grep -E'
EXEEXT=''
EXTLIB_FLAGS=''
F77=''
FC='mpif90'
FCFLAGS='-g'
FCFLAGS_f90=''
FFLAGS=''
FLIBS=''
GREP='/usr/bin/grep'
LDFLAGS=''
LIBOBJS=''
LIBS=''
LTLIBOBJS=''
OBJEXT='o'
PACKAGE_BUGREPORT=''
PACKAGE_NAME='ESPRESSO'
PACKAGE_STRING='ESPRESSO 5.2.0'
PACKAGE_TARNAME='espresso'
PACKAGE_VERSION='5.2.0'
PATH_SEPARATOR=':'
SET_MAKE=''
SHELL='/bin/sh'
SIZEOF_INT_P='8'
ac_ct_CC='cc'
ac_ct_F77=''
ac_ct_FC='mpif90'
ar='ar'
arflags='ruv'
bindir='${exec_prefix}/bin'
blas_libs=''
blas_libs_switch=''
blas_line=''
build='x86_64-unknown-linux-gnu'
build_alias=''
build_cpu='x86_64'
build_os='linux-gnu'
build_vendor='unknown'
cc='cc'
cflags='-O3'
cpp='cpp'
cppflags='-P -C -traditional'
datadir='${datarootdir}'
datarootdir='${prefix}/share'
dflags=''
docdir='${datarootdir}/doc/${PACKAGE_TARNAME}'
dvidir='${docdir}'
elpa_libs_switch=''
exec_prefix='NONE'
extlib_flags=''
f77=''
f90='gfortran'
f90flags='$(FFLAGS) -x f95-cpp-input'
f90rule='$(MPIF90) $(F90FLAGS) -c $<'
fdflags=''
fflags='-O3 -g'
fflags_nomain=''
fflags_noopt='-O0 -g'
fft_libs=''
fft_line=''
host_alias=''
htmldir='${docdir}'
iflags=''
imod='-I'
includedir='${prefix}/include'
infodir='${datarootdir}/info'
lapack_libs=''
lapack_libs_switch=''
lapack_line=''
ld='mpif90'
ld_libs=''
ldflags='-g -pthread'
libdir='${exec_prefix}/lib64'
libexecdir='${exec_prefix}/lib'
localedir='${datarootdir}/locale'
localstatedir='${prefix}/var'
mandir='${datarootdir}/man'
mass_libs=''
mass_line=''
mpi_libs=''
mpi_line=''
mpif90='mpif90'
oldincludedir='/usr/include'
parallel_report=''
pdfdir='${docdir}'
pre_fdflags=''
prefix='NONE'
program_transform_name='s,x,x,'
psdir='${docdir}'
ranlib=''
sbindir='${exec_prefix}/sbin'
scalapack_libs=''
scalapack_line=''
sharedstatedir='${prefix}/com'
sysconfdir='${prefix}/etc'
target_alias=''
topdir='/home/zgdeng/QE520/espresso-5.2.0'
wget=''
## ----------- ##
## confdefs.h. ##
## ----------- ##
#define PACKAGE_NAME "ESPRESSO"
#define PACKAGE_TARNAME "espresso"
#define PACKAGE_VERSION "5.2.0"
#define PACKAGE_STRING "ESPRESSO 5.2.0"
#define PACKAGE_BUGREPORT ""
#define STDC_HEADERS 1
#define HAVE_SYS_TYPES_H 1
#define HAVE_SYS_STAT_H 1
#define HAVE_STDLIB_H 1
#define HAVE_STRING_H 1
#define HAVE_MEMORY_H 1
#define HAVE_STRINGS_H 1
#define HAVE_INTTYPES_H 1
#define HAVE_STDINT_H 1
#define HAVE_UNISTD_H 1
#define SIZEOF_INT_P 8
#define HAVE_MALLINFO 1
configure: exit 1
-----Original Message-----
From: pw_forum-bounces at pwscf.org [mailto:pw_forum-bounces at pwscf.org] On Behalf Of Filippo Spiga
Sent: 2015年10月25日 22:57
To: PWSCF Forum
Subject: Re: [Pw_forum] QE-GPU installation help
Dear Rolly,
GCC is fine, you do not need Intel compilers if you do not have a license. MKL is preferable.
C2050 are quite old cards, I am not running or testing that GPU architecture since at least beginning 2014 and because of the current trends in CPU and GPU architecture this old architecture will not be supported further by the application (but it should still work). QE 14.10.0 is compatible with the latest QE. Just move the directory into the ESPRESSO_ROOT and run the configure accordingly. Compute capability of GPU C2050 is "sm_20". MPI is needed to run on the 8 GPUs. You can use OpenMPI if you do not have a license for Intel MPI. You need phiGEMM (self-compiled), you need MAGMA and you can skip scalapack
Before trying the GPU version of QE please make sure you are able to compile, run and test correctness of your results on your server/cluster using the simple CPU-only version.
HTH
--
Mr. Filippo SPIGA, M.Sc.
Quantum ESPRESSO Foundation
http://fspiga.github.io ~ skype: filippo.spiga
*****
Disclaimer: "Please note this message and any attachments are CONFIDENTIAL and may be privileged or otherwise protected from disclosure. The contents are not to be disclosed to anyone other than the addressee. Unauthorized recipients are requested to preserve this confidentiality and to advise the sender immediately of any error in transmission."
> On Oct 24, 2015, at 3:30 PM, Dr. NG Siu Pang <rollyng at cityu.edu.hk> wrote:
>
> Dear all,
>
> I would like to test the GPU acceleration on QE and we have a server with 8x C2050 GPU cards running OpenSuSE 12.3.
>
> I have searched https://github.com/fspiga/QE-GPU, but I found that the latest QE-GPU 14.10.0 is designed for QE 5.1. Since QE-GPU 14.10.0 was dated back to 2014, I am not sure if it works with the latest QE 5.2.1?
>
> So, I would like to have your advice on QE-GPU installation, and these are already installed on OpenSUSE 12.3
> 1) CUDA Version: 6.5-14
> 2) CUDA Version: 6.0-37
> 3) Nvidia graphic driver, Name: nvidia-gfxG03-kmp-desktop, version: 340.65_k3.7.10_1.1-32.1
> 4) Nvidia computing driver, Name: nvidia-computeG03, version: 340.65-32.1
>
> Do I need to installed the following Intel tools instead of gcc?
> 5) Intel composer_xe_2013 sp1.0.080 (what about the latest version? does it work?)
> 6) Intel ifort
> 7) Intel MKL
> 8) Intel MPI (so MPI is needed to run all 8 GPUs on the server?)
>
> Do I also need scalapack? Where can I get this?
>
> Do I need phigemm? Where can I get this as well?
>
> Thank you very much,
> Rolly
>
>
> Disclaimer: This email (including any attachments) is for the use of the intended recipient only and may contain confidential information and/or copyright material. If you are not the intended recipient, please notify the sender immediately and delete this email and all copies from your system. Any unauthorized use, disclosure, reproduction, copying, distribution, or other form of unauthorized dissemination of the contents is expressly prohibited.
>
> _______________________________________________
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> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
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