Mingw32 compilation

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Forum Vet
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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

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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.

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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.

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

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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

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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
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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

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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.

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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.

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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


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