Mingw32 compilation

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Gets Around
Threads 26
Posts 85
12:17:39 AM PDT - Sat, Sep 13th 2014
Yes, the same error

$ grep paw_atom.o dependencies
$(LIBRARY_PATH)(paw_atom.o):    ./paw_vosko.h ./paw_utilities.h ./paw_sdir.h ./p
aw_potential.h ./paw_orbitals.h $(INCDIR)/paw_my_constants.h ./paw_matrix_elemen
ts.h ./paw_loggrid.h ./paw_kinetic_energy.h ./paw_ion.h ./paw_hartree.h ./paw_di
rac_exchange.h ./paw_core.h ./paw_comp_charge.h ./paw_basis.h ./paw_atom.h

Forum Vet
Threads 4
Posts 936
6:59:56 AM PDT - Sat, Sep 13th 2014
What version of MinGW/gcc are you using?
Could you please try the following:
gcc -O0 -g -o $NWCHEM_TOP/bin/LINUX/depend.x $NWCHEM_TOP/src/config/makefile.h
cd /home/amnikitin/nwchem-6.5/src/nwpw/nwpwlib/pseudopotential/paw_atom
ls -l paw_my_constants.h
rm dependencies
make FC=gfortran DEPEND_CC=gcc

Gets Around
Threads 26
Posts 85
7:34:35 AM PDT - Mon, Sep 15th 2014
Quote:Edoapra Sep 13th 6:59 am

What version of MinGW/gcc are you using?

4.8.1-4

Quote:Edoapra Sep 13th 6:59 am

Could you please try the following:
gcc -O0 -g -o $NWCHEM_TOP/bin/LINUX/depend.x $NWCHEM_TOP/src/config/makefile.h



D:/MinGW/msys/1.0/home/amnikitin/nwchem-6.5/src/config/makefile.h:2830:8: error:
 unknown type name 'flint'
 .F.o:; flint $(CPPFLAGS) -L $(SRCDIR)/nwchem.lbt $<
        ^
D:/MinGW/msys/1.0/home/amnikitin/nwchem-6.5/src/config/makefile.h:2830:26: error
: expected '=', ',', ';', 'asm' or '__attribute__' before '-' token
 .F.o:; flint $(CPPFLAGS) -L $(SRCDIR)/nwchem.lbt $<
                          ^
D:/MinGW/msys/1.0/home/amnikitin/nwchem-6.5/src/config/makefile.h:2832:8: error:
 unknown type name 'flint'
 .f.o:; flint $(CPPFLAGS) -L $(SRCDIR)/nwchem.lbt $<
        ^
D:/MinGW/msys/1.0/home/amnikitin/nwchem-6.5/src/config/makefile.h:2832:26: error
: expected '=', ',', ';', 'asm' or '__attribute__' before '-' token
 .f.o:; flint $(CPPFLAGS) -L $(SRCDIR)/nwchem.lbt $<
                          ^
D:/MinGW/msys/1.0/home/amnikitin/nwchem-6.5/src/config/makefile.h:2834:8: error:
 unknown type name 'flint'
 .F.o:; flint $(CPPFLAGS) -g -f -u $(SRCDIR)/nwchem.lbt $<
        ^
D:/MinGW/msys/1.0/home/amnikitin/nwchem-6.5/src/config/makefile.h:2834:26: error
: expected '=', ',', ';', 'asm' or '__attribute__' before '-' token
 .F.o:; flint $(CPPFLAGS) -g -f -u $(SRCDIR)/nwchem.lbt $<
                          ^
D:/MinGW/msys/1.0/home/amnikitin/nwchem-6.5/src/config/makefile.h:2836:8: error:
 unknown type name 'flint'
 .f.o:; flint $(CPPFLAGS) -g -f -u $(SRCDIR)/nwchem.lbt $<
        ^
D:/MinGW/msys/1.0/home/amnikitin/nwchem-6.5/src/config/makefile.h:2836:26: error
: expected '=', ',', ';', 'asm' or '__attribute__' before '-' token
 .f.o:; flint $(CPPFLAGS) -g -f -u $(SRCDIR)/nwchem.lbt $<
                          ^
D:/MinGW/msys/1.0/home/amnikitin/nwchem-6.5/src/config/makefile.h:1982:45: error
: declaration for parameter 'FC' but no such parameter
           ### extra mic compile stuff; make FC=ifort CC=icc
AR=xiar


Quote:Edoapra Sep 13th 6:59 am

cd /home/amnikitin/nwchem-6.5/src/nwpw/nwpwlib/pseudopotential/paw_atom
ls -l paw_my_constants.h

$ ls -l paw_my_constants.h
ls: paw_my_constants.h: No such file or directory

Quote:Edoapra Sep 13th 6:59 am

rm dependencies

$ rm dependencies
rm: cannot lstat `dependencies': No such file or directory

Quote:Edoapra Sep 13th 6:59 am

make FC=gfortran DEPEND_CC=gcc

$ make FC=gfortran DEPEND_CC=gcc
( cd /home/amnikitin/nwchem-6.5/src/config; make /home/amnikitin/nwchem-6.5/bin/
LINUX/depend.x ; )
gcc  -g -o /home/amnikitin/nwchem-6.5/bin/LINUX/depend.x depend.c
/bin/rm -f depend.o
/home/amnikitin/nwchem-6.5/bin/LINUX/depend.x  -I/home/amnikitin/nwchem-6.5/src/
tools/install/include > dependencies
gcc -c -I.  -I/home/amnikitin/nwchem-6.5/src/include -I/home/amnikitin/nwchem-6.
5/src/tools/install/include -DLINUX -DGFORTRAN -DGFORTRAN -DCHKUNDFLW -DGCC4 -DG
CC46 -DPARALLEL_DIAG  -m32 -g -O2 -o paw_atom_driver.o paw_atom_driver.c
make[1]: *** No rule to make target `/home/amnikitin/nwchem-6.5/src/include/paw_
my_constants.h', needed by `/home/amnikitin/nwchem-6.5/lib/LINUX/libnwpwlib.a(pa
w_atom.o)'.  Stop.
make: *** [optimized] Error 2

Forum Vet
Threads 4
Posts 936
10:54:45 AM PDT - Mon, Sep 15th 2014
I am sorry, I sent you the wrong command
I meant
gcc -O0 -g -o $NWCHEM_TOP/bin/LINUX/depend.x $NWCHEM_TOP/src/config/depend.c
Quote:P99 Sep 15th 6:34 am
Quote:Edoapra Sep 13th 6:59 am

What version of MinGW/gcc are you using?

4.8.1-4

Quote:Edoapra Sep 13th 6:59 am

Could you please try the following:
gcc -O0 -g -o $NWCHEM_TOP/bin/LINUX/depend.x $NWCHEM_TOP/src/config/makefile.h



D:/MinGW/msys/1.0/home/amnikitin/nwchem-6.5/src/config/makefile.h:2830:8: error:
 unknown type name 'flint'
 .F.o:; flint $(CPPFLAGS) -L $(SRCDIR)/nwchem.lbt $<
        ^
D:/MinGW/msys/1.0/home/amnikitin/nwchem-6.5/src/config/makefile.h:2830:26: error
: expected '=', ',', ';', 'asm' or '__attribute__' before '-' token
 .F.o:; flint $(CPPFLAGS) -L $(SRCDIR)/nwchem.lbt $<
                          ^
D:/MinGW/msys/1.0/home/amnikitin/nwchem-6.5/src/config/makefile.h:2832:8: error:
 unknown type name 'flint'
 .f.o:; flint $(CPPFLAGS) -L $(SRCDIR)/nwchem.lbt $<
        ^
D:/MinGW/msys/1.0/home/amnikitin/nwchem-6.5/src/config/makefile.h:2832:26: error
: expected '=', ',', ';', 'asm' or '__attribute__' before '-' token
 .f.o:; flint $(CPPFLAGS) -L $(SRCDIR)/nwchem.lbt $<
                          ^
D:/MinGW/msys/1.0/home/amnikitin/nwchem-6.5/src/config/makefile.h:2834:8: error:
 unknown type name 'flint'
 .F.o:; flint $(CPPFLAGS) -g -f -u $(SRCDIR)/nwchem.lbt $<
        ^
D:/MinGW/msys/1.0/home/amnikitin/nwchem-6.5/src/config/makefile.h:2834:26: error
: expected '=', ',', ';', 'asm' or '__attribute__' before '-' token
 .F.o:; flint $(CPPFLAGS) -g -f -u $(SRCDIR)/nwchem.lbt $<
                          ^
D:/MinGW/msys/1.0/home/amnikitin/nwchem-6.5/src/config/makefile.h:2836:8: error:
 unknown type name 'flint'
 .f.o:; flint $(CPPFLAGS) -g -f -u $(SRCDIR)/nwchem.lbt $<
        ^
D:/MinGW/msys/1.0/home/amnikitin/nwchem-6.5/src/config/makefile.h:2836:26: error
: expected '=', ',', ';', 'asm' or '__attribute__' before '-' token
 .f.o:; flint $(CPPFLAGS) -g -f -u $(SRCDIR)/nwchem.lbt $<
                          ^
D:/MinGW/msys/1.0/home/amnikitin/nwchem-6.5/src/config/makefile.h:1982:45: error
: declaration for parameter 'FC' but no such parameter
           ### extra mic compile stuff; make FC=ifort CC=icc
AR=xiar


Quote:Edoapra Sep 13th 6:59 am

cd /home/amnikitin/nwchem-6.5/src/nwpw/nwpwlib/pseudopotential/paw_atom
ls -l paw_my_constants.h

$ ls -l paw_my_constants.h
ls: paw_my_constants.h: No such file or directory

Quote:Edoapra Sep 13th 6:59 am

rm dependencies

$ rm dependencies
rm: cannot lstat `dependencies': No such file or directory

Quote:Edoapra Sep 13th 6:59 am

make FC=gfortran DEPEND_CC=gcc

$ make FC=gfortran DEPEND_CC=gcc
( cd /home/amnikitin/nwchem-6.5/src/config; make /home/amnikitin/nwchem-6.5/bin/
LINUX/depend.x ; )
gcc  -g -o /home/amnikitin/nwchem-6.5/bin/LINUX/depend.x depend.c
/bin/rm -f depend.o
/home/amnikitin/nwchem-6.5/bin/LINUX/depend.x  -I/home/amnikitin/nwchem-6.5/src/
tools/install/include > dependencies
gcc -c -I.  -I/home/amnikitin/nwchem-6.5/src/include -I/home/amnikitin/nwchem-6.
5/src/tools/install/include -DLINUX -DGFORTRAN -DGFORTRAN -DCHKUNDFLW -DGCC4 -DG
CC46 -DPARALLEL_DIAG  -m32 -g -O2 -o paw_atom_driver.o paw_atom_driver.c
make[1]: *** No rule to make target `/home/amnikitin/nwchem-6.5/src/include/paw_
my_constants.h', needed by `/home/amnikitin/nwchem-6.5/lib/LINUX/libnwpwlib.a(pa
w_atom.o)'.  Stop.
make: *** [optimized] Error 2

Forum Vet
Threads 4
Posts 936
11:01:00 AM PDT - Mon, Sep 15th 2014
It seems that paw_my_constants.h got deleted. I have just verified that is present in the tarball available from download.
I suggest to reopen the tar.gz file.

$ rm Nwchem-6.5.revision26243-src.2014-09-10.tar.gz
$ wget "http://www.nwchem-sw.org/download.php?f=Nwchem-6.5.revision26243-src.2014-09-10.tar.gz" \
-O Nwchem-6.5.revision26243-src.2014-09-10.tar.gz >& /dev/null
$ tar tzf Nwchem-6.5.revision26243-src.2014-09-10.tar.gz|grep paw_my_constants.h

Nwchem-6.5.revision26243-src.2014-09-10/src/nwpw/nwpwlib/pseudopotential/paw_atom/paw_my_constants.h


Quote:P99 Sep 15th 6:34 am
Quote:Edoapra Sep 13th 6:59 am

Quote:Edoapra Sep 13th 6:59 am

cd /home/amnikitin/nwchem-6.5/src/nwpw/nwpwlib/pseudopotential/paw_atom
ls -l paw_my_constants.h

$ ls -l paw_my_constants.h
ls: paw_my_constants.h: No such file or directory

Gets Around
Threads 26
Posts 85
12:10:21 AM PDT - Tue, Sep 16th 2014
The file paw_my_constants.h was somehow corrupted.
I recompiled the newly opened archive.

export NWCHEM_TOP=~/nwchem-6.5
export NWCHEM_TARGET=LINUX
export USE_MPI=y
export MPI_LOC=~/MPICH2
export MPI_INCLUDE=$MPI_LOC/include
export MPI_LIB=$MPI_LOC/lib
export LIBMPI="-lfmpich2g -lmpi"
export NWCHEM_MODULES=all
export DEPEND_CC=gcc
cd $NWCHEM_TOP/src
make nwchem_config
make FC=gfortran DEPEND_CC=gcc


Now the error has become:
Making libraries in ccca
gfortran -c -m32 -march=pentium4 -mtune=pentium4 -O2 -g -fno-aggressive-loop-opt
imizations  -I. -I../basis -I/home/amnikitin/nwchem-6.5/src/include -I/home/amni
kitin/nwchem-6.5/src/tools/install/include -DLINUX -DGFORTRAN -DGFORTRAN -DCHKUN
DFLW -DGCC4 -DGCC46 -DPARALLEL_DIAG   task_ccca.F
gfortran -c -m32 -march=pentium4 -mtune=pentium4 -O2 -g -fno-aggressive-loop-opt
imizations  -I. -I../basis -I/home/amnikitin/nwchem-6.5/src/include -I/home/amni
kitin/nwchem-6.5/src/tools/install/include -DLINUX -DGFORTRAN -DGFORTRAN -DCHKUN
DFLW -DGCC4 -DGCC46 -DPARALLEL_DIAG   ccca_utils.F
Got lock on /home/amnikitin/nwchem-6.5/lib/LINUX/libccca.lock
ar r /home/amnikitin/nwchem-6.5/lib/LINUX/libccca.a task_ccca.o ccca_utils.o
d:\TDM-GCC-32\bin\ar.exe: creating D:/MinGW/msys/1.0/home/amnikitin/nwchem-6.5/l
ib/LINUX/libccca.a
ranlib /home/amnikitin/nwchem-6.5/lib/LINUX/libccca.a
make nwchem.o stubs.o
gfortran -m32 -march=pentium4 -mtune=pentium4 -O2 -g -fno-aggressive-loop-optimi
zations  -I.  -I/home/amnikitin/nwchem-6.5/src/include -I/home/amnikitin/nwchem-
6.5/src/tools/install/include -DLINUX -DGFORTRAN -DGFORTRAN -DCHKUNDFLW -DGCC4 -
DGCC46 -DPARALLEL_DIAG -DCOMPILATION_DATE="'`date +%a_%b_%d_%H:%M:%S_%Y`'" -DCOM
PILATION_DIR="'/home/amnikitin/nwchem-6.5'" -DNWCHEM_BRANCH="'6.5'"  -c -o nwche
m.o nwchem.F
gfortran -m32 -march=pentium4 -mtune=pentium4 -O2 -g -fno-aggressive-loop-optimi
zations  -I.  -I/home/amnikitin/nwchem-6.5/src/include -I/home/amnikitin/nwchem-
6.5/src/tools/install/include -DLINUX -DGFORTRAN -DGFORTRAN -DCHKUNDFLW -DGCC4 -
DGCC46 -DPARALLEL_DIAG -DCOMPILATION_DATE="'`date +%a_%b_%d_%H:%M:%S_%Y`'" -DCOM
PILATION_DIR="'/home/amnikitin/nwchem-6.5'" -DNWCHEM_BRANCH="'6.5'"  -c -o stubs
.o stubs.F
gfortran -m32 -march=pentium4 -mtune=pentium4 -g -O0  -L/home/amnikitin/nwchem-6
.5/lib/LINUX -L/home/amnikitin/nwchem-6.5/src/tools/install/lib  -o /home/amniki
tin/nwchem-6.5/bin/LINUX/nwchem nwchem.o stubs.o -lnwctask -lccsd -lmcscf -lselc
i -lmp2 -lmoints -lstepper -ldriver -loptim -lnwdft -lgradients -lcphf -lesp -ld
dscf -ldangchang -lguess -lhessian -lvib -lnwcutil -lrimp2 -lproperty -lsolvatio
n -lnwints -lprepar -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -lnwxc -l
cafe -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/home/amniki
tin/MPICH2/lib -lfmpich2g -lmpi    -lwsock32
D:/MinGW/msys/1.0/home/amnikitin/nwchem-6.5/lib/LINUX/libnwcutil.a(util_md_socke
ts.o): In function `create_server_socket':
D:\MinGW\msys\1.0\home\amnikitin\nwchem-6.5\src\util/util_md_sockets.c:29: undef
ined reference to `ga_error'
D:/MinGW/msys/1.0/home/amnikitin/nwchem-6.5/lib/LINUX/libnwcutil.a(util_md_socke
ts.o): In function `create_client_socket':
D:\MinGW\msys\1.0\home\amnikitin\nwchem-6.5\src\util/util_md_sockets.c:68: undef
ined reference to `ga_error'
collect2.exe: error: ld returned 1 exit status
make: *** [all] Error 1

Forum Vet
Threads 4
Posts 936
10:03:13 AM PDT - Tue, Sep 16th 2014
Never seen this one before since I have to confess that have not compiled the MD part with mingw32 yet.

You can find a fix for this by applying the patch available at
http://www.nwchem-sw.org/images/Util_md_sockets.patch.gz

Instructions:

cd $NWCHEM_TOP/src
wget http://www.nwchem-sw.org/images/Util_md_sockets.patch.gz
gzip -d Util_md_sockets.patch.gz
patch -p0 < Util_md_sockets.patch

Gets Around
Threads 26
Posts 85
2:50:31 AM PDT - Wed, Sep 17th 2014
Quote:Edoapra Sep 16th 10:03 am

Instructions:

cd $NWCHEM_TOP/src
wget http://www.nwchem-sw.org/images/Util_md_sockets.patch.gz
gzip -d Util_md_sockets.patch.gz
patch -p0 < Util_md_sockets.patch


Thank you very much. Compilation is successful.

Please tell me can I run NWChem in parallel mode, on a single processor, without installing MPI resident?

Forum Vet
Threads 4
Posts 936
9:27:02 AM PDT - Wed, Sep 17th 2014
Quote:P99 Sep 17th 1:50 am


Thank you very much. Compilation is successful.

Please tell me can I run NWChem in parallel mode, on a single processor, without installing MPI resident?


You might be able to, but I am not going to be able to help you on that. We do support only MPI based NWChem installations.
Thanks for the valuable feedback, Edo
Edited On 9:28:46 AM PDT - Wed, Sep 17th 2014 by Edoapra

Gets Around
Threads 26
Posts 85
11:36:48 AM PDT - Wed, Sep 17th 2014
Quote:Edoapra Sep 17th 9:27 am
Quote:P99 Sep 17th 1:50 am

Please tell me can I run NWChem in parallel mode, on a single processor, without installing MPI resident?


You might be able to, but I am not going to be able to help you on that. We do support only MPI based NWChem installations.
Thanks for the valuable feedback, Edo


Yes, I understand. This executable includes MPI.
My question is whether it is possible to run NWChem under MPI on the machine on which the MPI is not installed? For example, maybe I can put with NWChem some MPI executable and run it with some options. I am interested in working on one computer, but in parallel on multiple processors.

Forum Vet
Threads 4
Posts 936
12:37:42 PM PDT - Wed, Sep 17th 2014
Quote:P99 Sep 17th 10:36 am

Yes, I understand. This executable includes MPI.
My question is whether it is possible to run NWChem under MPI on the machine on which the MPI is not installed? For example, maybe I can put with NWChem some MPI executable and run it with some options. I am interested in working on one computer, but in parallel on multiple processors.


It should be possible. You simply need the MPICH dll's (same issue with MinGW dll's), but you should not need the complete MPICH installation. This way you should be able to start serial executions, without mpirun.

Gets Around
Threads 26
Posts 85
1:27:17 PM PDT - Wed, Sep 17th 2014
Hi Edo,

I tried to compile with
export CCSDTQ = yes

there was a problem too.
gfortran -m32 -march=pentium4 -mtune=pentium4 -g -O0  -L/home/amnikitin/nwchem-6
.5/lib/LINUX -L/home/amnikitin/nwchem-6.5/src/tools/install/lib  -o /home/amniki
tin/nwchem-6.5/bin/LINUX/nwchem nwchem.o stubs.o -lnwctask -lccsd -lmcscf -lselc
i -lmp2 -lmoints -lstepper -ldriver -loptim -lnwdft -lgradients -lcphf -lesp -ld
dscf -ldangchang -lguess -lhessian -lvib -lnwcutil -lrimp2 -lproperty -lsolvatio
n -lnwints -lprepar -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -lnwxc -l
cafe -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/home/amniki
tin/MPICH2/lib -lfmpich2g -lmpi    -lwsock32
D:/MinGW/msys/1.0/home/amnikitin/nwchem-6.5/lib/LINUX/libtce.a(tce_energy.o): In
 function `tce_energy_':
D:\MinGW\msys\1.0\home\amnikitin\nwchem-6.5\src\tce/tce_energy.F:5916: undefined
 reference to `eomccsdtq_x1_'
D:\MinGW\msys\1.0\home\amnikitin\nwchem-6.5\src\tce/tce_energy.F:5935: undefined
 reference to `eomccsdtq_x2_'
D:\MinGW\msys\1.0\home\amnikitin\nwchem-6.5\src\tce/tce_energy.F:5955: undefined
 reference to `eomccsdtq_x3_'
D:\MinGW\msys\1.0\home\amnikitin\nwchem-6.5\src\tce/tce_energy.F:5975: undefined
 reference to `eomccsdtq_x4_'
D:\MinGW\msys\1.0\home\amnikitin\nwchem-6.5\src\tce/tce_energy.F:6152: undefined
 reference to `ccsdtq_lr_alpha_'
D:\MinGW\msys\1.0\home\amnikitin\nwchem-6.5\src\tce/tce_energy.F:6176: undefined
 reference to `ccsdtq_lr_alpha_'
D:\MinGW\msys\1.0\home\amnikitin\nwchem-6.5\src\tce/tce_energy.F:10247: undefine
d reference to `eomccsdtq_x1_'
D:\MinGW\msys\1.0\home\amnikitin\nwchem-6.5\src\tce/tce_energy.F:10267: undefine
d reference to `eomccsdtq_x2_'
D:\MinGW\msys\1.0\home\amnikitin\nwchem-6.5\src\tce/tce_energy.F:10287: undefine
d reference to `eomccsdtq_x3_'
D:\MinGW\msys\1.0\home\amnikitin\nwchem-6.5\src\tce/tce_energy.F:10307: undefine
d reference to `eomccsdtq_x4_'
collect2.exe: error: ld returned 1 exit status
make: *** [all] Error 1

Forum Vet
Threads 4
Posts 936
2:26:29 PM PDT - Wed, Sep 17th 2014
I would try the following
cd tce/eomccsdtq
make clean
make CCSDTQ=y

Gets Around
Threads 26
Posts 85
12:37:30 AM PDT - Thu, Sep 18th 2014
Whenever I recompile I see a different error. Now this:
D:/MinGW/msys/1.0/home/amnikitin/nwchem-6.5/lib/LINUX/libccsd.a(ccsd_input.o):cc
sd_input.F:(.text+0x88d): undefined reference to `rtdb_put_'
D:/MinGW/msys/1.0/home/amnikitin/nwchem-6.5/lib/LINUX/libccsd.a(ccsd_input.o):cc
sd_input.F:(.text+0x8ba): undefined reference to `inp_ilist_'
D:/MinGW/msys/1.0/home/amnikitin/nwchem-6.5/lib/LINUX/libccsd.a(ccsd_input.o):cc
sd_input.F:(.text+0x919): undefined reference to `rtdb_put_'
D:/MinGW/msys/1.0/home/amnikitin/nwchem-6.5/lib/LINUX/libccsd.a(ccsd_input.o):cc
sd_input.F:(.text+0x94f): undefined reference to `inp_i_'
D:/MinGW/msys/1.0/home/amnikitin/nwchem-6.5/lib/LINUX/libccsd.a(ccsd_input.o):cc
sd_input.F:(.text+0x983): undefined reference to `rtdb_put_'
D:/MinGW/msys/1.0/home/amnikitin/nwchem-6.5/lib/LINUX/libccsd.a(ccsd_input.o):cc
sd_input.F:(.text+0xa29): undefined reference to `rtdb_put_'
d:/tdm-gcc-32/bin/../lib/gcc/mingw32/4.8.1/../../../../mingw32/bin/ld.exe: D:/Mi
nGW/msys/1.0/home/amnikitin/nwchem-6.5/lib/LINUX/libccsd.a(ccsd_input.o): bad re
loc address 0x2f8 in section `.rdata'
d:/tdm-gcc-32/bin/../lib/gcc/mingw32/4.8.1/../../../../mingw32/bin/ld.exe: final
 link failed: Invalid operation
collect2.exe: error: ld returned 1 exit status
make: *** [all] Error 1


Maybe I have something crowd?
I have a free 4.5 GB on my disk, 1.5 on the system disk. Available 1.7 gigabytes of RAM.
Windows8.1

Gets Around
Threads 26
Posts 85
4:52:56 AM PDT - Thu, Sep 18th 2014
Sorry to bother you.
I tried to start from scratch.

Reinstalled MinGW 32 (TDM-GCC-32 recommended, C/C ++ version and latest msys).
Put in the home folder copy of MPICH.
Unpacked at home Nwchem-6.5.revision26243-src.2014-09-10.tar
Renamed folder into Nwchem-6.5

then: 
amnikitin@Ascalaph ~/Nwchem-6.5/src
$ export NWCHEM_TOP=~/nwchem-6.5
amnikitin@Ascalaph ~/Nwchem-6.5/src
$ export NWCHEM_TARGET=LINUX
amnikitin@Ascalaph ~/Nwchem-6.5/src
$ export USE_MPI=y
amnikitin@Ascalaph ~/Nwchem-6.5/src
$ export MPI_LOC=~/MPICH2
amnikitin@Ascalaph ~/Nwchem-6.5/src
$ export MPI_INCLUDE=$MPI_LOC/include
amnikitin@Ascalaph ~/Nwchem-6.5/src
$ export MPI_LIB=$MPI_LOC/lib
amnikitin@Ascalaph ~/Nwchem-6.5/src
$ export LIBMPI="-lfmpich2g -lmpi"
amnikitin@Ascalaph ~/Nwchem-6.5/src
$ export NWCHEM_MODULES=all
amnikitin@Ascalaph ~/Nwchem-6.5/src
$ export DEPEND_CC=gcc
amnikitin@Ascalaph ~/Nwchem-6.5/src
$ export CCSDTQ=y
amnikitin@Ascalaph ~/Nwchem-6.5/src
$ cd $NWCHEM_TOP/src
amnikitin@Ascalaph ~/nwchem-6.5/src
$ make nwchem_config


result: 
config/makefile.h:145: /home/amnikitin/nwchem-6.5/src/config/nwchem_config.h: No
 such file or directory
make: nice: Command not found
make: nice: Command not found
make: nice: Command not found
make -C config -f make_nwchem_config NWCHEM_MODULES="all"
make: nice: Command not found
make: *** [/home/amnikitin/nwchem-6.5/src/config/nwchem_config.h] Error 127


Really no file /nwchem-6.5/src/config/nwchem_config.h

Forum Vet
Threads 4
Posts 936
9:54:35 AM PDT - Thu, Sep 18th 2014
what's the output of

ls /home/amnikitin/nwchem-6.5/src/config/
env|grep TOP

Gets Around
Threads 26
Posts 85
1:04:09 PM PDT - Thu, Sep 18th 2014
Quote:Edoapra Sep 18th 9:54 am
what's the output of

ls /home/amnikitin/nwchem-6.5/src/config/
env|grep TOP


Unfortunately, I already returned the standard MinGW and got the same error:
E:\MinGW\msys\1.0\home\amnikitin\nwchem-6.5\src\tce/tce_energy.F:10307: undefine
d reference to `eomccsdtq_x4_'
collect2.exe: error: ld returned 1 exit status
make: *** [all] Error 1

I am going to stay on this, at last I have CCSDTQ in 6.3.
Thank you very much for your help.

Clicked A Few Times
Threads 3
Posts 13
3:00:37 PM PDT - Fri, Apr 17th 2015
Hello,
I have the same problem with nwchem compilation. After the following steps:
export NWCHEM_TOP=~/nwchem-6.5
export NWCHEM_TARGET=LINUX

export USE_MPI=y

export MPI_LOC=~/MPICH2

export MPI_INCLUDE=$MPI_LOC/include

export MPI_LIB=$MPI_LOC/lib

export LIBMPI="-lfmpich2g -lmpi"

export DEPEND_CC=gcc



cd $NWCHEM_TOP/src

make nwchem_config

I've got such an error:

config/makefile.h:145: /home/Anastasia/nwchem-6.5/src/config/nwchem_config.h: No
such file or directory
make: nice: Command not found
make: nice: Command not found
make: nice: Command not found
make -C config -f make_nwchem_config NWCHEM_MODULES="all"
make: nice: Command not found
make: *** [/home/Anastasia/nwchem-6.5/src/config/nwchem_config.h] Error 127

There is no nwchem_config.h in config folder.
Please, help.

Clicked A Few Times
Threads 3
Posts 13
3:00:49 PM PDT - Fri, Apr 17th 2015
Hello,
I have the same problem with nwchem compilation. After the following steps:
export NWCHEM_TOP=~/nwchem-6.5
export NWCHEM_TARGET=LINUX

export USE_MPI=y

export MPI_LOC=~/MPICH2

export MPI_INCLUDE=$MPI_LOC/include

export MPI_LIB=$MPI_LOC/lib

export LIBMPI="-lfmpich2g -lmpi"

export DEPEND_CC=gcc



cd $NWCHEM_TOP/src

make nwchem_config

I've got such an error:

config/makefile.h:145: /home/Anastasia/nwchem-6.5/src/config/nwchem_config.h: No
such file or directory
make: nice: Command not found
make: nice: Command not found
make: nice: Command not found
make -C config -f make_nwchem_config NWCHEM_MODULES="all"
make: nice: Command not found
make: *** [/home/Anastasia/nwchem-6.5/src/config/nwchem_config.h] Error 127

There is no nwchem_config.h in config folder.
Please, help.

Forum Vet
Threads 4
Posts 936
11:39:34 AM PDT - Mon, Apr 20th 2015
MSYS
Have you installed MSYS?

More details at
http://www.nwchem-sw.org/index.php/Compiling_NWChem#How-to:_Windows_Platforms
http://www.nwchem-sw.org/index.php/Special:AWCforum/sp/id5124

Clicked A Few Times
Threads 3
Posts 13
1:36:16 PM PDT - Tue, Apr 21st 2015
Yes, I have installed MSYS, MinGW and Mpich. I followed all these instructions but compilation falls.

Clicked A Few Times
Threads 3
Posts 13
1:41:40 PM PDT - Tue, Apr 21st 2015
But one thing is not clear for me as I'm a beginner. Phrase:

 It is necessary to put a patch in a folder "Nwchem-6.5\sys" and apply it: 

cd $NWCHEM_TOP/src

wget http://www.nwchem-sw.org/images/Util_md_sockets.patch.gz

gzip -d Util_md_sockets.patch.gz

patch -p0 < Util_md_sockets.patch

Does it mean a download command?

I didn't use it as I download archive in browser.

Gets Around
Threads 26
Posts 85
3:02:54 AM PDT - Sun, May 17th 2015
Hi Anastasia,

Unfortunately I never got to compile NWChem completely.
However, some version that works, you can get out from the Ascalaph package.
http://www.biomolecular-modeling.com

Best wishes,
Alexei

Clicked A Few Times
Threads 1
Posts 5
10:39:17 AM PDT - Sat, Jul 18th 2015
hello.
I have installed MSYS, MinGW32, Mpich2-1.4.1 and OpenBLAS. I tried to install NWChem 6.5 according to the instructions (http://www.nwchem-sw.org/index.php/Special:AWCforum/sp/id5124)
checking pthread.h usability... no
checking pthread.h presence... yes

nwchem only run on a single core. mpiexec command does not work.
can you fix it?


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