error compiling nwchem 6.3 last version released

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Posts 12
10:56:36 AM PDT - Wed, May 7th 2014
Dear users and developers thanks for your patience with me I have 2 questions:
1)Can you help me to compile and run nwchem on mac osx v 10.9.2
I tried with this set up:

export NWCHEM_TOP=/Users/lorenzodona/Nwchem-6.3
export NWCHEM_TARGET=MACX64
export NWCHEM_MODULES=all

export USE_MPI=yes
export BLASOPT=" "



cd $NWCHEM_TOP/src

make \
FC=mpif90 \
CC=mpicc \
USE_64TO32=y

and I found this error:
-llapack -lblas -l64to32 -llapack -lblas -L/lib -lm -lcc_dynamic
ld: library not found for -lcc_dynamic
collect2: error: ld returned 1 exit status
make: *** [all] Error 1

Please can you gel me to compile nwchem on mac in serial o parral it's not important but i am really not able.
Can i compile nwchem with ./configure
I did this kind on configure with my option but i am not able to run make please can you help me.

Thans for your patience with me.
Dearly lorenzo.

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Posts 850
11:28:41 AM PDT - Wed, May 7th 2014
gcc/gfortran version
Lorenzo
What version of gcc/gfortran are you using
Could you please send us the output of
gcc -v
gfortran -v

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Posts 12
11:33:33 AM PDT - Wed, May 7th 2014
thanks to help me
this is:

MacBook-Pro-di-Lorenzo-Dona:~ lorenzodona$ gcc -v
Configured with: --prefix=/Applications/Xcode.app/Contents/Developer/usr --with-gxx-include-dir=/usr/include/c++/4.2.1
Apple LLVM version 5.1 (clang-503.0.40) (based on LLVM 3.4svn)
Target: x86_64-apple-darwin13.1.0
Thread model: posix
MacBook-Pro-di-Lorenzo-Dona:~ lorenzodona$ gfortran -v
Using built-in specs.
COLLECT_GCC=gfortran
COLLECT_LTO_WRAPPER=/usr/local/gfortran/libexec/gcc/x86_64-apple-darwin13/4.8.2/lto-wrapper
Target: x86_64-apple-darwin13
Configured with: ../gcc-4.8.2/configure --prefix=/usr/local/gfortran --with-gmp=/Users/fx/devel/gcc/deps-static/x86_64 --enable-languages=c,c++,fortran,objc,obj-c++ --build=x86_64-apple-darwin13
Thread model: posix
gcc version 4.8.2 (GCC)

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Posts 850
11:45:06 AM PDT - Wed, May 7th 2014
Could you please try the following and let me know if works

cd $NWCHEM_TOP/src
make FC=gfortran _GCC4=y link

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Posts 12
10:55:05 PM PDT - Wed, May 7th 2014
No it doesn't work.
Please can you give a working configuration setup?
I also tried this:
export NWCHEM_TOP=/Users/lorenzodona/Nwchem-6.3.2
export NWCHEM_TARGET=MACX64
export NWCHEM_MODULES=all

export USE_MPI=yes
export BLASOPT=" "



cd $NWCHEM_TOP/src

make \
FC=mpif90 \
CC=mpicc \
USE_64TO32=y

or with export USE_MPI=no and gfortran and gcc i found the same error:
checking for base mpic++ compiler...
configure: error: Could not determine the C++ compiler wrapped by MPI
make[1]: *** [build/config.status] Error 1
make: *** [libraries] Error 1

Please can you help me.....
thanks for your patience.
Dearly lorenzo.
REALLY THANKS

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Posts 12
12:35:29 AM PDT - Thu, May 8th 2014
Dear Edoapra i solved the problem:
configure: error: Could not determine the C++ compiler wrapped by MPI
make[1]: *** [build/config.status] Error 1
make: *** [libraries] Error 1
with export MPI_LOC=/opt/local
but I have always the same problem:

lm -lcc_dynamic
ld: library not found for -lcc_dynamic
collect2: error: ld returned 1 exit status
make: *** [all] Error 1

Really thanks for your patience with me
dearly lorenzo

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Posts 850
9:44:42 AM PDT - Thu, May 8th 2014
Lorenzo
I have made a mistake in my previous message, it should be GCC4=Y (uppercase "Y")

make FC=gfortran _GCC4=Y link

By the way, could you please provide more details about your failure?
For example, could you please copy the last 10 lines of your compilation?

Thanks, Edo

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Posts 12
10:01:10 AM PDT - Thu, May 8th 2014
Dear Edo really thanks for your patience I used this setup like you advice me:

export NWCHEM_TOP=/Users/lorenzodona/Nwchem-6.3
export NWCHEM_TARGET=MACX64
export NWCHEM_MODULES=all

export USE_MPI=y
export USE_MPIF=y
export USE_MPIF4=y
export MPI_LOC=/opt/local
export BLASOPT=" "



cd /Users/lorenzodona/Nwchem-6.3/src

make FC=gfortran _GCC4=Y link
USE_64TO32=y

Can you check if I understood well where put make FC=gfortran _GCC4=Y link?
I found this error with this setup
MacBook-Pro-di-Lorenzo-Dona:Nwchem-6.3 lorenzodona$ ./build.command
grep: /Users/lorenzodona/Nwchem-6.3/src/tools/build/Makefile: No such file or directory
/Applications/Xcode.app/Contents/Developer/usr/bin/make nwchem.o stubs.o
gfortran -fdefault-integer-8 -Warray-bounds -g -fno-aggressive-loop-optimizations -I. -I/Users/lorenzodona/Nwchem-6.3/src/include -I/Users/lorenzodona/Nwchem-6.3/src/tools/install/include -DMACX -DGFORTRAN -DGCC4 -DEXT_INT -DGCC46 -DPARALLEL_DIAG -DCOMPILATION_DATE="'`date +%a_%b_%d_%H:%M:%S_%Y`'" -DCOMPILATION_DIR="'/Users/lorenzodona/Nwchem-6.3'" -DNWCHEM_BRANCH="'Development'" -c -o nwchem.o nwchem.F
Warning: Nonexistent include directory "/Users/lorenzodona/Nwchem-6.3/src/tools/install/include"
nwchem.F:3:0: fatal error: errquit.fh: No such file or directory
#include "errquit.fh"

^
compilation terminated.
make[1]: *** [nwchem.o] Error 1
make: *** [link] Error 2

if I use only gfortran the compilation starts but terminate always with

lm -lcc_dynamic
ld: library not found for -lcc_dynamic
collect2: error: ld returned 1 exit status
make: *** [all] Error 1

Thanks really a lot to help me.
and excuse me again if I bother you

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Posts 12
10:13:09 AM PDT - Thu, May 8th 2014
Dear Edo I also tried with:
export FC=gfortran _GCC4=Y link
and now the error is:
checking whether we are using the GNU C++ compiler... yes
checking whether g++ accepts -g... yes
checking dependency style of g++... gcc3
configure:
configure: Assembler
configure:
checking dependency style of cc... gcc3
configure:
configure: Fortran compiler
configure:
checking whether we are using the GNU Fortran 77 compiler... yes
checking whether gfortran accepts -g... yes
checking for Fortran 77 compiler vendor... gnu
checking whether a simple Fortran MPI program compiles... no
configure: error: in `/Users/lorenzodona/Nwchem-6.3/src/tools/build':
configure: error: could not compile simple Fortran MPI program
See `config.log' for more details
make[1]: *** [build/config.status] Error 1
make: *** [libraries] Error 1

Thanks a lot again really for your patience

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Posts 12
11:02:36 AM PDT - Thu, May 8th 2014
My configuration:
export NWCHEM_TOP=/Users/lorenzodona/Nwchem-6.3
export NWCHEM_TARGET=MACX64
export NWCHEM_MODULES=all

export USE_MPI=y
export USE_MPIF=y
export USE_MPIF4=y
export MPI_LOC=/Users/lorenzodona/openmpi-1.8.1
export MPI_INCLUDE=/Users/lorenzodona/openmpi-1.8.1/include
export MPI_LIB=/Users/lorenzodona/openmpi-1.8.1/lib
export BLASOPT=" "



cd /Users/lorenzodona/Nwchem-6.3/src

make
export FC=gfortran _GCC4=Y link CC=gcc
USE_64TO32=y

this is the error:
Making libraries in ccca
gfortran -c -fdefault-integer-8 -Warray-bounds -g -fno-aggressive-loop-optimizations -I. -I../basis -I/Users/lorenzodona/Nwchem-6.3/src/include -I/Users/lorenzodona/Nwchem-6.3/src/tools/install/include -DMACX -DGFORTRAN -DGCC4 -DEXT_INT -DGCC46 -DPARALLEL_DIAG task_ccca.F
gfortran -c -fdefault-integer-8 -Warray-bounds -g -fno-aggressive-loop-optimizations -I. -I../basis -I/Users/lorenzodona/Nwchem-6.3/src/include -I/Users/lorenzodona/Nwchem-6.3/src/tools/install/include -DMACX -DGFORTRAN -DGCC4 -DEXT_INT -DGCC46 -DPARALLEL_DIAG ccca_utils.F
Got lock on /Users/lorenzodona/Nwchem-6.3/lib/MACX64/libccca.lock
ar r /Users/lorenzodona/Nwchem-6.3/lib/MACX64/libccca.a task_ccca.o ccca_utils.o
ar: creating archive /Users/lorenzodona/Nwchem-6.3/lib/MACX64/libccca.a
ranlib /Users/lorenzodona/Nwchem-6.3/lib/MACX64/libccca.a
/Applications/Xcode.app/Contents/Developer/usr/bin/make nwchem.o stubs.o
gfortran -fdefault-integer-8 -Warray-bounds -g -fno-aggressive-loop-optimizations -I. -I/Users/lorenzodona/Nwchem-6.3/src/include -I/Users/lorenzodona/Nwchem-6.3/src/tools/install/include -DMACX -DGFORTRAN -DGCC4 -DEXT_INT -DGCC46 -DPARALLEL_DIAG -DCOMPILATION_DATE="'`date +%a_%b_%d_%H:%M:%S_%Y`'" -DCOMPILATION_DIR="'/Users/lorenzodona/Nwchem-6.3'" -DNWCHEM_BRANCH="'Development'" -c -o nwchem.o nwchem.F
gfortran -fdefault-integer-8 -Warray-bounds -g -fno-aggressive-loop-optimizations -I. -I/Users/lorenzodona/Nwchem-6.3/src/include -I/Users/lorenzodona/Nwchem-6.3/src/tools/install/include -DMACX -DGFORTRAN -DGCC4 -DEXT_INT -DGCC46 -DPARALLEL_DIAG -DCOMPILATION_DATE="'`date +%a_%b_%d_%H:%M:%S_%Y`'" -DCOMPILATION_DIR="'/Users/lorenzodona/Nwchem-6.3'" -DNWCHEM_BRANCH="'Development'" -c -o stubs.o stubs.F
gfortran -L/Users/lorenzodona/Nwchem-6.3/lib/MACX64 -L/Users/lorenzodona/Nwchem-6.3/src/tools/install/lib -o /Users/lorenzodona/Nwchem-6.3/bin/MACX64/nwchem nwchem.o stubs.o -lnwctask -lccsd -lmcscf -lselci -lmp2 -lmoints -lstepper -ldriver -loptim -lnwdft -lgradients -lcphf -lesp -lddscf -ldangchang -lguess -lhessian -lvib -lnwcutil -lrimp2 -lproperty -lsolvation -lnwints -lprepar -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -lnwxc -lcafe -lspace -lanalyze -lqhop -lpfft -ldplot -ldrdy -lvscf -lqmmm -lqmd -letrans -lpspw -ltce -lbq -lcons -lperfm -ldntmc -lccca -lnwcutil -lga -larmci -lpeigs -lperfm -lcons -lbq -lnwcutil -llapack -lblas -llapack -lblas -L//Users/lorenzodona/openmpi-1.8.1/lib -lmpi -lm -lcc_dynamic
ld: library not found for -lcc_dynamic
collect2: error: ld returned 1 exit status
make: *** [all] Error 1

thanks really again and excuse me for a lot of messages.

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Posts 850
2:36:17 PM PDT - Thu, May 8th 2014
no export in the command line
Lorenzo
Please do not use export in the command line.
Please use try this exact command without any change
make FC=gfortran _GCC4=Y CC=gcc link

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Posts 12
11:42:51 PM PDT - Thu, May 8th 2014
after
lm -lcc_dynamic
ld: library not found for -lcc_dynamic
collect2: error: ld returned 1 exit status
make: *** [all] Error 1

I used

make FC=gfortran _GCC4=Y CC=gcc link

and nwchem is built but id doesn't work this is the error found:
MacBook-Pro-di-Lorenzo-Dona:MACX lorenzodona$ ./nwchem
 Unable to open nwchem.nw --- appending .nw

------------------------------------------------------------------------

nwchem: failed to open the input file        0

------------------------------------------------------------------------

------------------------------------------------------------------------

 current input line : 

    0: 

------------------------------------------------------------------------

------------------------------------------------------------------------

There is an error in the input file

------------------------------------------------------------------------

For more information see the NWChem manual at http://www.nwchem-sw.org/index.php/NWChem_Documentation




For further details see manual section:
0:nwchem: failed to open the input file:Received an Error in Communication

MPI_ABORT was invoked on rank 0 in communicator MPI COMMUNICATOR 4 DUP FROM 0
with errorcode 0.

NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.
Can I solve it
Or can I compile nwchem without parallel only in serial please can you tell me how.
Dearly lorenzo
Edited On 9:00:33 AM PDT - Fri, May 9th 2014 by Edoapra

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Posts 850
9:02:56 AM PDT - Fri, May 9th 2014
Lorenzo
Have a look at the first line of the output
Unable to open nwchem.nw


You need to have the NWChem input file (default value nwchem.nw) present
in the same directory you are using.

Further details in

http://www.nwchem-sw.org/index.php/Release62:Running

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Posts 12
3:39:50 PM PDT - Fri, May 9th 2014
I followed your advice but i found this error
MacBook-Pro-di-Lorenzo-Dona:MACX lorenzodona$ nwchem diamond.nw 
argument  1 = diamond.nw
MA fatal error: MA_sizeof: invalid datatype: 4333622002677
MacBook-Pro-di-Lorenzo-Dona:MACX lorenzodona$ nwchem C2.nw 
argument  1 = C2.nw
MA fatal error: MA_sizeof: invalid datatype: 4333622002677
MacBook-Pro-di-Lorenzo-Dona:MACX lorenzodona$ nwchem diamond.nw 
argument  1 = diamond.nw
MA fatal error: MA_sizeof: invalid datatype: 4333622002677
MacBook-Pro-di-Lorenzo-Dona:MACX lorenzodona$

Thanks a lot
Thanks for your patience
Dearly lorenzo

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Posts 12
4:44:08 PM PDT - Fri, May 9th 2014
I followed your advice but i found this error
MacBook-Pro-di-Lorenzo-Dona:MACX lorenzodona$ nwchem diamond.nw 
argument  1 = diamond.nw
MA fatal error: MA_sizeof: invalid datatype: 4333622002677
MacBook-Pro-di-Lorenzo-Dona:MACX lorenzodona$ nwchem C2.nw 
argument  1 = C2.nw
MA fatal error: MA_sizeof: invalid datatype: 4333622002677
MacBook-Pro-di-Lorenzo-Dona:MACX lorenzodona$ nwchem diamond.nw 
argument  1 = diamond.nw
MA fatal error: MA_sizeof: invalid datatype: 4333622002677
MacBook-Pro-di-Lorenzo-Dona:MACX lorenzodona$

Thanks a lot
Thanks for your patience
Dearly lorenzo

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Posts 850
9:52:09 AM PDT - Tue, May 13th 2014
Lorenzo
Could you upload to an open-accessible website the following file
$NWCHEM_TOP/src/tools/build/config.log


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