![](../../../../skins/gumax/blank.gif) |
SEARCH
TOOLBOX
LANGUAGES
Forum Menu
Mingw32 compilation
From NWChem
Viewed 3313 times, With a total of 30 Posts
|
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
|
|
|
-
Edoapra Forum:Admin, Forum:Mod, bureaucrat, sysop
|
|
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 |
|
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
$ rm dependencies
rm: cannot lstat `dependencies': No such file or directory
$ 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
|
|
|
-
Edoapra Forum:Admin, Forum:Mod, bureaucrat, sysop
|
|
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
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
$ rm dependencies
rm: cannot lstat `dependencies': No such file or directory
$ 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
|
|
|
-
Edoapra Forum:Admin, Forum:Mod, bureaucrat, sysop
|
|
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 amQuote: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
|
|
|
-
Edoapra Forum:Admin, Forum:Mod, bureaucrat, sysop
|
|
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 |
|
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?
|
|
|
-
Edoapra Forum:Admin, Forum:Mod, bureaucrat, sysop
|
|
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 amQuote: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.
|
|
|
-
Edoapra Forum:Admin, Forum:Mod, bureaucrat, sysop
|
|
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
|
|
|
-
Edoapra Forum:Admin, Forum:Mod, bureaucrat, sysop
|
|
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
|
|
|
-
Edoapra Forum:Admin, Forum:Mod, bureaucrat, sysop
|
|
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 amwhat'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.
|
|
|
-
Edoapra Forum:Admin, Forum:Mod, bureaucrat, sysop
|
|
Forum Vet
Threads 4
Posts 936
|
|
|
|
|
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?
|
|
|
AWC's:
2.5.10 MediaWiki - Stand Alone Forum Extension Forum theme style by: AWC
| ![](../../../../skins/gumax/blank.gif) |