Dear Filippo, Please excuse me for the previous post, I found that I still need to install gcc-fortran in order to compile QE 5.2.0 despite the server had ifort installed.
So, ./configure is now completed with the following message. The following libraries have been found: BLAS_LIBS= -lmkl_gf_lp64 -lmkl_sequential -lmkl_core LAPACK_LIBS= SCALAPACK_LIBS=-lmkl_scalapack_lp64 -lmkl_blacs_openmpi_lp64 FFT_LIBS= Please check if this is what you expect. I still have question on LAPACK_LIBS and FFT_LIBS. Are these 2 comes with MKL? How can I tell QE to use the LAPACK_LIBS and FFT_LIBS from MKL? Thanks, Rolly -----Original Message----- From: [email protected] [mailto:[email protected]] On Behalf Of Dr. NG Siu Pang Sent: 2015年10月27日 17:00 To: PWSCF Forum Subject: Re: [Pw_forum] QE-GPU installation help 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@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: [email protected] [mailto:[email protected]] 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 <[email protected]> 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. > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum 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. _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum 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. _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
