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ValeevGroup / mpqc

The Massively Parallel Quantum Chemistry program, MPQC, computes properties of atoms and molecules from first principles using the time independent Schrödinger equation.
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problems with the test for libint2 #20

Closed diehlpk closed 10 years ago

diehlpk commented 10 years ago

Using cmake CMake Version 2.8.12.2 and specify following for libint2:

LIBINT: /home/chinnams/mpqcOwn/libint-2.0.0-stable-gamess+mpqc/ INCLUDE: /home/chinnams/mpqcOwn/libint-2.0.0-stable-gamess+mpqc/include
LIBRARY: /home/chinnams/mpqcOwn/libint-2.0.0-stable-gamess+mpqc/lib/libint2.a

-- Looking for abi::__cxa_demangle - found

CMake Error at external/Libint:46 (message): Could not compile LIBINT test program.

See CMakeFiles/CMakeError.log for details Call Stack (most recent call first): external/External:10 (include) CMakeLists.txt:294 (include)

pchong90 commented 10 years ago

It seems like your LIBINT version is too old. When configuring MPQC, use the option --libint=true. It will install the newest LIBINT for you.

calewis commented 10 years ago

Dear diehlpk,

Could you please send us your CMakeError.log file, it will help a lot in tracking down why the Libint test failed to compile.

Thank you, Drew

diehlpk commented 10 years ago

Performing C++ SOURCE FILE Test HAVE_CXX_AUTO failed with the following output: Change Dir: /home/chinnams/mpqcOwn/CompileMPQC/mpqc/build2/CMakeFiles/CMakeTmp

Run Build Command:/usr/bin/make "cmTryCompileExec1580781557/fast" /usr/bin/make -f CMakeFiles/cmTryCompileExec1580781557.dir/build.make CMakeFiles/cmTryCompileExec1580781557.dir/build make[1]: Entering directory /home/chinnams/mpqcOwn/CompileMPQC/mpqc/build2/CMakeFiles/CMakeTmp' /opt/packages/cmake-2.8.12/bin/cmake -E cmake_progress_report /home/chinnams/mpqcOwn/CompileMPQC/mpqc/build2/CMakeFiles/CMakeTmp/CMakeFiles 1 Building CXX object CMakeFiles/cmTryCompileExec1580781557.dir/src.cxx.o /opt/packages/openmpi-1.7.5/bin/mpicxx -DHAVE_CXX_AUTO -o CMakeFiles/cmTryCompileExec1580781557.dir/src.cxx.o -c /home/chinnams/mpqcOwn/CompileMPQC/mpqc/build2/CMakeFiles/CMakeTmp/src.cxx /home/chinnams/mpqcOwn/CompileMPQC/mpqc/build2/CMakeFiles/CMakeTmp/src.cxx: In function ‘int main()’: /home/chinnams/mpqcOwn/CompileMPQC/mpqc/build2/CMakeFiles/CMakeTmp/src.cxx:3:8: error: ‘c’ does not name a type make[1]: *** [CMakeFiles/cmTryCompileExec1580781557.dir/src.cxx.o] Error 1 make[1]: Leaving directory/home/chinnams/mpqcOwn/CompileMPQC/mpqc/build2/CMakeFiles/CMakeTmp' make: *\ [cmTryCompileExec1580781557/fast] Error 2

Source file was:

int main() { auto c = 1; } Performing C++ SOURCE FILE Test HAVE_STD_ARRAY failed with the following output: Change Dir: /home/chinnams/mpqcOwn/CompileMPQC/mpqc/build2/CMakeFiles/CMakeTmp

Run Build Command:/usr/bin/make "cmTryCompileExec2035806979/fast" /usr/bin/make -f CMakeFiles/cmTryCompileExec2035806979.dir/build.make CMakeFiles/cmTryCompileExec2035806979.dir/build make[1]: Entering directory /home/chinnams/mpqcOwn/CompileMPQC/mpqc/build2/CMakeFiles/CMakeTmp' /opt/packages/cmake-2.8.12/bin/cmake -E cmake_progress_report /home/chinnams/mpqcOwn/CompileMPQC/mpqc/build2/CMakeFiles/CMakeTmp/CMakeFiles 1 Building CXX object CMakeFiles/cmTryCompileExec2035806979.dir/src.cxx.o /opt/packages/openmpi-1.7.5/bin/mpicxx -DHAVE_STD_ARRAY -o CMakeFiles/cmTryCompileExec2035806979.dir/src.cxx.o -c /home/chinnams/mpqcOwn/CompileMPQC/mpqc/build2/CMakeFiles/CMakeTmp/src.cxx In file included from /usr/include/c++/4.6/array:35:0, from /home/chinnams/mpqcOwn/CompileMPQC/mpqc/build2/CMakeFiles/CMakeTmp/src.cxx:2: /usr/include/c++/4.6/bits/c++0x_warning.h:32:2: error: #error This file requires compiler and library support for the upcoming ISO C++ standard, C++0x. This support is currently experimental, and must be enabled with the -std=c++0x or -std=gnu++0x compiler options. /home/chinnams/mpqcOwn/CompileMPQC/mpqc/build2/CMakeFiles/CMakeTmp/src.cxx: In function ‘int main()’: /home/chinnams/mpqcOwn/CompileMPQC/mpqc/build2/CMakeFiles/CMakeTmp/src.cxx:5:7: error: ‘array’ is not a member of ‘std’ /home/chinnams/mpqcOwn/CompileMPQC/mpqc/build2/CMakeFiles/CMakeTmp/src.cxx:5:18: error: expected primary-expression before ‘int’ /home/chinnams/mpqcOwn/CompileMPQC/mpqc/build2/CMakeFiles/CMakeTmp/src.cxx:5:18: error: expected ‘;’ before ‘int’ make[1]: *** [CMakeFiles/cmTryCompileExec2035806979.dir/src.cxx.o] Error 1 make[1]: Leaving directory/home/chinnams/mpqcOwn/CompileMPQC/mpqc/build2/CMakeFiles/CMakeTmp' make: *\ [cmTryCompileExec2035806979/fast] Error 2

Source file was:

#include <array>
int main(void)
{
  std::array<int,2> array;
}

Performing C++ SOURCE FILE Test HAVE_CXX_RESTRICT failed with the following output: Change Dir: /home/chinnams/mpqcOwn/CompileMPQC/mpqc/build2/CMakeFiles/CMakeTmp

Run Build Command:/usr/bin/make "cmTryCompileExec2133828531/fast" /usr/bin/make -f CMakeFiles/cmTryCompileExec2133828531.dir/build.make CMakeFiles/cmTryCompileExec2133828531.dir/build make[1]: Entering directory /home/chinnams/mpqcOwn/CompileMPQC/mpqc/build2/CMakeFiles/CMakeTmp' /opt/packages/cmake-2.8.12/bin/cmake -E cmake_progress_report /home/chinnams/mpqcOwn/CompileMPQC/mpqc/build2/CMakeFiles/CMakeTmp/CMakeFiles 1 Building CXX object CMakeFiles/cmTryCompileExec2133828531.dir/src.cxx.o /opt/packages/openmpi-1.7.5/bin/mpicxx -DHAVE_CXX_RESTRICT -o CMakeFiles/cmTryCompileExec2133828531.dir/src.cxx.o -c /home/chinnams/mpqcOwn/CompileMPQC/mpqc/build2/CMakeFiles/CMakeTmp/src.cxx /home/chinnams/mpqcOwn/CompileMPQC/mpqc/build2/CMakeFiles/CMakeTmp/src.cxx: In function ‘int main()’: /home/chinnams/mpqcOwn/CompileMPQC/mpqc/build2/CMakeFiles/CMakeTmp/src.cxx:3:18: error: expected initializer before ‘ptr’ make[1]: *** [CMakeFiles/cmTryCompileExec2133828531.dir/src.cxx.o] Error 1 make[1]: Leaving directory/home/chinnams/mpqcOwn/CompileMPQC/mpqc/build2/CMakeFiles/CMakeTmp' make: *\ [cmTryCompileExec2133828531/fast] Error 2

Source file was:

int main() { void *restrict ptr; } Determining if files libunwind.h exist failed with the following output: Change Dir: /home/chinnams/mpqcOwn/CompileMPQC/mpqc/build2/CMakeFiles/CMakeTmp

Run Build Command:/usr/bin/make "cmTryCompileExec4173808319/fast" /usr/bin/make -f CMakeFiles/cmTryCompileExec4173808319.dir/build.make CMakeFiles/cmTryCompileExec4173808319.dir/build make[1]: Entering directory /home/chinnams/mpqcOwn/CompileMPQC/mpqc/build2/CMakeFiles/CMakeTmp' /opt/packages/cmake-2.8.12/bin/cmake -E cmake_progress_report /home/chinnams/mpqcOwn/CompileMPQC/mpqc/build2/CMakeFiles/CMakeTmp/CMakeFiles 1 Building C object CMakeFiles/cmTryCompileExec4173808319.dir/CheckIncludeFiles.c.o /opt/packages/openmpi-1.7.5/bin/mpicc -o CMakeFiles/cmTryCompileExec4173808319.dir/CheckIncludeFiles.c.o -c /home/chinnams/mpqcOwn/CompileMPQC/mpqc/build2/CMakeFiles/CMakeTmp/CheckIncludeFiles.c /home/chinnams/mpqcOwn/CompileMPQC/mpqc/build2/CMakeFiles/CMakeTmp/CheckIncludeFiles.c:2:23: fatal error: libunwind.h: No such file or directory compilation terminated. make[1]: *** [CMakeFiles/cmTryCompileExec4173808319.dir/CheckIncludeFiles.c.o] Error 1 make[1]: Leaving directory/home/chinnams/mpqcOwn/CompileMPQC/mpqc/build2/CMakeFiles/CMakeTmp' make: *\ [cmTryCompileExec4173808319/fast] Error 2

Source: /* */

include

int main(){return 0;}

Performing C++ SOURCE FILE Test LIBINT_IS_UP_TO_DATE failed with the following output: Change Dir: /home/chinnams/mpqcOwn/CompileMPQC/mpqc/build2/CMakeFiles/CMakeTmp

Run Build Command:/usr/bin/make "cmTryCompileExec2275232014/fast" /usr/bin/make -f CMakeFiles/cmTryCompileExec2275232014.dir/build.make CMakeFiles/cmTryCompileExec2275232014.dir/build make[1]: Entering directory /home/chinnams/mpqcOwn/CompileMPQC/mpqc/build2/CMakeFiles/CMakeTmp' /opt/packages/cmake-2.8.12/bin/cmake -E cmake_progress_report /home/chinnams/mpqcOwn/CompileMPQC/mpqc/build2/CMakeFiles/CMakeTmp/CMakeFiles 1 Building CXX object CMakeFiles/cmTryCompileExec2275232014.dir/src.cxx.o /opt/packages/openmpi-1.7.5/bin/mpicxx -DLIBINT_IS_UP_TO_DATE -I/opt/packages/libint-2.0-openmpi-1.7.5/include -I/opt/packages/libint-2.0-openmpi-1.7.5/include/libint2 -o CMakeFiles/cmTryCompileExec2275232014.dir/src.cxx.o -c /home/chinnams/mpqcOwn/CompileMPQC/mpqc/build2/CMakeFiles/CMakeTmp/src.cxx /home/chinnams/mpqcOwn/CompileMPQC/mpqc/build2/CMakeFiles/CMakeTmp/src.cxx:3:36: fatal error: libint2/boys.h: No such file or directory compilation terminated. make[1]: Leaving directory/home/chinnams/mpqcOwn/CompileMPQC/mpqc/build2/CMakeFiles/CMakeTmp' make[1]: * [CMakeFiles/cmTryCompileExec2275232014.dir/src.cxx.o] Error 1 make: * [cmTryCompileExec2275232014/fast] Error 2

Source file was:

      #include <libint2/libint2.h>
      #include <libint2/boys.h>
      #if !(LIBINT_MAJOR_VERSION==2 && LIBINT_MINOR_VERSION==0 && LIBINT_MICRO_VERSION>=5)
      # error "Libint2 library is too old"
      #endif
      int main(int argc, char** argv) { return 0; }
calewis commented 10 years ago

I think that Chong may be right based on the final error in your CMakeError file. You probably need the new libint. -Drew

On Wed, May 14, 2014 at 12:51 PM, Patrick Diehl notifications@github.comwrote:

Performing C++ SOURCE FILE Test HAVE_CXX_AUTO failed with the following output: Change Dir: /home/chinnams/mpqcOwn/CompileMPQC/mpqc/build2/CMakeFiles/CMakeTmp

Run Build Command:/usr/bin/make "cmTryCompileExec1580781557/fast" /usr/bin/make -f CMakeFiles/cmTryCompileExec1580781557.dir/build.make CMakeFiles/cmTryCompileExec1580781557.dir/build make[1]: Entering directory /home/chinnams/mpqcOwn/CompileMPQC/mpqc/build2/CMakeFiles/CMakeTmp' /opt/packages/cmake-2.8.12/bin/cmake -E cmake_progress_report /home/chinnams/mpqcOwn/CompileMPQC/mpqc/build2/CMakeFiles/CMakeTmp/CMakeFiles 1 Building CXX object CMakeFiles/cmTryCompileExec1580781557.dir/src.cxx.o /opt/packages/openmpi-1.7.5/bin/mpicxx -DHAVE_CXX_AUTO -o CMakeFiles/cmTryCompileExec1580781557.dir/src.cxx.o -c /home/chinnams/mpqcOwn/CompileMPQC/mpqc/build2/CMakeFiles/CMakeTmp/src.cxx /home/chinnams/mpqcOwn/CompileMPQC/mpqc/build2/CMakeFiles/CMakeTmp/src.cxx: In function ‘int main()’: /home/chinnams/mpqcOwn/CompileMPQC/mpqc/build2/CMakeFiles/CMakeTmp/src.cxx:3:8: error: ‘c’ does not name a type make[1]: * [CMakeFiles/cmTryCompileExec1580781557.dir/src.cxx.o] Error 1 make[1]: Leaving directory /home/chinnams/mpqcOwn/CompileMPQC/mpqc/build2/CMakeFiles/CMakeTmp' make: * [cmTryCompileExec1580781557/fast] Error 2

Source file was:

int main() { auto c = 1; } Performing C++ SOURCE FILE Test HAVE_STD_ARRAY failed with the following output: Change Dir: /home/chinnams/mpqcOwn/CompileMPQC/mpqc/build2/CMakeFiles/CMakeTmp

Run Build Command:/usr/bin/make "cmTryCompileExec2035806979/fast" /usr/bin/make -f CMakeFiles/cmTryCompileExec2035806979.dir/build.make CMakeFiles/cmTryCompileExec2035806979.dir/build make[1]: Entering directory /home/chinnams/mpqcOwn/CompileMPQC/mpqc/build2/CMakeFiles/CMakeTmp' /opt/packages/cmake-2.8.12/bin/cmake -E cmake_progress_report /home/chinnams/mpqcOwn/CompileMPQC/mpqc/build2/CMakeFiles/CMakeTmp/CMakeFiles 1 Building CXX object CMakeFiles/cmTryCompileExec2035806979.dir/src.cxx.o /opt/packages/openmpi-1.7.5/bin/mpicxx -DHAVE_STD_ARRAY -o CMakeFiles/cmTryCompileExec2035806979.dir/src.cxx.o -c /home/chinnams/mpqcOwn/CompileMPQC/mpqc/build2/CMakeFiles/CMakeTmp/src.cxx In file included from /usr/include/c++/4.6/array:35:0, from /home/chinnams/mpqcOwn/CompileMPQC/mpqc/build2/CMakeFiles/CMakeTmp/src.cxx:2: /usr/include/c++/4.6/bits/c++0x_warning.h:32:2: error: #error This file requires compiler and library support for the upcoming ISO C++ standard, C++0x. This support is currently experimental, and must be enabled with the -std=c++0x or -std=gnu++0x compiler options. /home/chinnams/mpqcOwn/CompileMPQC/mpqc/build2/CMakeFiles/CMakeTmp/src.cxx: In function ‘int main()’: /home/chinnams/mpqcOwn/CompileMPQC/mpqc/build2/CMakeFiles/CMakeTmp/src.cxx:5:7: error: ‘array’ is not a member of ‘std’ /home/chinnams/mpqcOwn/CompileMPQC/mpqc/build2/CMakeFiles/CMakeTmp/src.cxx:5:18: error: expected primary-expression before ‘int’ /home/chinnams/mpqcOwn/CompileMPQC/mpqc/build2/CMakeFiles/CMakeTmp/src.cxx:5:18: error: expected ‘;’ before ‘int’ make[1]: * [CMakeFiles/cmTryCompileExec2035806979.dir/src.cxx.o] Error 1 make[1]: Leaving directory /home/chinnams/mpqcOwn/CompileMPQC/mpqc/build2/CMakeFiles/CMakeTmp' make: * [cmTryCompileExec2035806979/fast] Error 2

Source file was:

include

int main(void) { std::array<int,2> array; }

Performing C++ SOURCE FILE Test HAVE_CXX_RESTRICT failed with the following output: Change Dir: /home/chinnams/mpqcOwn/CompileMPQC/mpqc/build2/CMakeFiles/CMakeTmp

Run Build Command:/usr/bin/make "cmTryCompileExec2133828531/fast" /usr/bin/make -f CMakeFiles/cmTryCompileExec2133828531.dir/build.make CMakeFiles/cmTryCompileExec2133828531.dir/build make[1]: Entering directory /home/chinnams/mpqcOwn/CompileMPQC/mpqc/build2/CMakeFiles/CMakeTmp' /opt/packages/cmake-2.8.12/bin/cmake -E cmake_progress_report /home/chinnams/mpqcOwn/CompileMPQC/mpqc/build2/CMakeFiles/CMakeTmp/CMakeFiles 1 Building CXX object CMakeFiles/cmTryCompileExec2133828531.dir/src.cxx.o /opt/packages/openmpi-1.7.5/bin/mpicxx -DHAVE_CXX_RESTRICT -o CMakeFiles/cmTryCompileExec2133828531.dir/src.cxx.o -c /home/chinnams/mpqcOwn/CompileMPQC/mpqc/build2/CMakeFiles/CMakeTmp/src.cxx /home/chinnams/mpqcOwn/CompileMPQC/mpqc/build2/CMakeFiles/CMakeTmp/src.cxx: In function ‘int main()’: /home/chinnams/mpqcOwn/CompileMPQC/mpqc/build2/CMakeFiles/CMakeTmp/src.cxx:3:18: error: expected initializer before ‘ptr’ make[1]: * [CMakeFiles/cmTryCompileExec2133828531.dir/src.cxx.o] Error 1 make[1]: Leaving directory /home/chinnams/mpqcOwn/CompileMPQC/mpqc/build2/CMakeFiles/CMakeTmp' make: * [cmTryCompileExec2133828531/fast] Error 2

Source file was:

int main() { void *restrict ptr; } Determining if files libunwind.h exist failed with the following output: Change Dir: /home/chinnams/mpqcOwn/CompileMPQC/mpqc/build2/CMakeFiles/CMakeTmp

Run Build Command:/usr/bin/make "cmTryCompileExec4173808319/fast" /usr/bin/make -f CMakeFiles/cmTryCompileExec4173808319.dir/build.make CMakeFiles/cmTryCompileExec4173808319.dir/build make[1]: Entering directory /home/chinnams/mpqcOwn/CompileMPQC/mpqc/build2/CMakeFiles/CMakeTmp' /opt/packages/cmake-2.8.12/bin/cmake -E cmake_progress_report /home/chinnams/mpqcOwn/CompileMPQC/mpqc/build2/CMakeFiles/CMakeTmp/CMakeFiles 1 Building C object CMakeFiles/cmTryCompileExec4173808319.dir/CheckIncludeFiles.c.o /opt/packages/openmpi-1.7.5/bin/mpicc -o CMakeFiles/cmTryCompileExec4173808319.dir/CheckIncludeFiles.c.o -c /home/chinnams/mpqcOwn/CompileMPQC/mpqc/build2/CMakeFiles/CMakeTmp/CheckIncludeFiles.c /home/chinnams/mpqcOwn/CompileMPQC/mpqc/build2/CMakeFiles/CMakeTmp/CheckIncludeFiles.c:2:23: fatal error: libunwind.h: No such file or directory compilation terminated. make[1]: [CMakeFiles/cmTryCompileExec4173808319.dir/CheckIncludeFiles.c.o] Error 1 make[1]: Leaving directory /home/chinnams/mpqcOwn/CompileMPQC/mpqc/build2/CMakeFiles/CMakeTmp' make: \ [cmTryCompileExec4173808319/fast] Error 2

Source: /* */

include

int main(){return 0;}

Performing C++ SOURCE FILE Test LIBINT_IS_UP_TO_DATE failed with the following output: Change Dir: /home/chinnams/mpqcOwn/CompileMPQC/mpqc/build2/CMakeFiles/CMakeTmp

Run Build Command:/usr/bin/make "cmTryCompileExec2275232014/fast" /usr/bin/make -f CMakeFiles/cmTryCompileExec2275232014.dir/build.make CMakeFiles/cmTryCompileExec2275232014.dir/build make[1]: Entering directory /home/chinnams/mpqcOwn/CompileMPQC/mpqc/build2/CMakeFiles/CMakeTmp' /opt/packages/cmake-2.8.12/bin/cmake -E cmake_progress_report /home/chinnams/mpqcOwn/CompileMPQC/mpqc/build2/CMakeFiles/CMakeTmp/CMakeFiles 1 Building CXX object CMakeFiles/cmTryCompileExec2275232014.dir/src.cxx.o /opt/packages/openmpi-1.7.5/bin/mpicxx -DLIBINT_IS_UP_TO_DATE -I/opt/packages/libint-2.0-openmpi-1.7.5/include -I/opt/packages/libint-2.0-openmpi-1.7.5/include/libint2 -o CMakeFiles/cmTryCompileExec2275232014.dir/src.cxx.o -c /home/chinnams/mpqcOwn/CompileMPQC/mpqc/build2/CMakeFiles/CMakeTmp/src.cxx /home/chinnams/mpqcOwn/CompileMPQC/mpqc/build2/CMakeFiles/CMakeTmp/src.cxx:3:36: fatal error: libint2/boys.h: No such file or directory compilation terminated. make[1]: Leaving directory /home/chinnams/mpqcOwn/CompileMPQC/mpqc/build2/CMakeFiles/CMakeTmp' make[1]: * [CMakeFiles/cmTryCompileExec2275232014.dir/src.cxx.o] Error 1 make: * [cmTryCompileExec2275232014/fast] Error 2

Source file was:

  #include <libint2/libint2.h>
  #include <libint2/boys.h>
  #if !(LIBINT_MAJOR_VERSION==2 && LIBINT_MINOR_VERSION==0 && LIBINT_MICRO_VERSION>=5)
  # error "Libint2 library is too old"
  #endif
  int main(int argc, char** argv) { return 0; }

— Reply to this email directly or view it on GitHubhttps://github.com/ValeevGroup/mpqc/issues/20#issuecomment-43106695 .

diehlpk commented 10 years ago

The comment from Chong worked well and mpqc compiles. Thanks alot.

asadchev commented 10 years ago

Go Team Chong. Chongo chongo.

On Wed, May 14, 2014 at 10:04 AM, Patrick Diehl notifications@github.comwrote:

Closed #20 https://github.com/ValeevGroup/mpqc/issues/20.

— Reply to this email directly or view it on GitHubhttps://github.com/ValeevGroup/mpqc/issues/20#event-121108295 .

evaleev commented 10 years ago

Patrick, are you trying to compile MPQC for use with GAMESS? Then you need a special library ... this is a corner case that is not handled automatically. Chong's suggestion will compile a default libint2 that is not compatible with GAMESS.

@diehlpk

diehlpk commented 10 years ago

Eduard,

no i trying to compile MPQC with libint2 for a stand alone executable with mpi, because one of our users want to run MPQC on our cluster. We need libint2 because of the MBPT2_R12 method.

Patrick

evaleev commented 10 years ago

OK, then the bundled libint will be fine.