From owner-chemistry@ccl.net Sat Sep 28 07:25:01 2013 From: "Shilpi V shilpigre-*-gmail.com" To: CCL Subject: CCL: Compiling nwchem-6.3 in redhat linux Message-Id: <-49204-130928072329-13183-k/qoHMUWpz4ZfeJ2P4dgJw*|*server.ccl.net> X-Original-From: "Shilpi V" Date: Sat, 28 Sep 2013 07:23:28 -0400 Sent to CCL by: "Shilpi V" [shilpigre---gmail.com] Dear all, I have tried installing Nwchem-6.3 following the instructions given in the INSTALL file. I did the following steps make -v export LARGE_FILES TRUE export USE_NOFSCHECK TRUE export TCGRSH=/usr/local/bin/ssh export NWCHEM_TOP=/home/user1/nwchem export NWCHEM_TARGET LINUX64 cd $NWCHEM_TOP/src make nwchem_config NWCHEM_MODULES=pnnl make >& make.log Here, the make.log gives the following, config/makefile.h:145: /home/user1/nwchem/-6.3/src/config/nwchem_config.h: No such file or directory ----- You must set NWCHEM_MODULES to the list of modules to be included in NWChem builds. The following modules are known: NWints atomscf ddscf develop gradients moints nwdft nwxc rimp2 stepper driver optim scfaux cphf ccsd vib mcscf prepar esp hessian plane_wave selci dplot mp2_grad oimp2 qhop property nwpw fft rimp2_grad python argos analyz diana nwmd cafe space drdy vscf uccsdt qmmm rism qmd etrans tce geninterface bq cons perfm dntmc transport smd nbo dangchang leps ccca The following shorthand names are also recognized: all qm md classical tps alldev pnnl pnnldev smallqm You must define NWCHEM_TARGET in your environment to be the name of the machine you wish to build for ... for example setenv NWCHEM_TARGET SOLARIS Known targets are SOLARIS, SGI_N32, ... See the INSTALL instructions for a complete list make: *** [error2] Error 2 Please, make me get rid of this error and install Nwchem successfully. Thank You, V. Shilpi From owner-chemistry@ccl.net Sat Sep 28 09:34:00 2013 From: "Lev Gorenstein lev!=!ledorub.poxod.com" To: CCL Subject: CCL: Compiling nwchem-6.3 in redhat linux Message-Id: <-49205-130928092955-25066-9tUYFl/1dq0K/v+HOWQWHA]_[server.ccl.net> X-Original-From: Lev Gorenstein Content-Type: TEXT/PLAIN; charset=US-ASCII Date: Sat, 28 Sep 2013 09:29:40 -0400 (EDT) MIME-Version: 1.0 Sent to CCL by: Lev Gorenstein [lev,ledorub.poxod.com] On Sat, 28 Sep 2013, Shilpi V shilpigre-*-gmail.com wrote: SVs> SVs> Sent to CCL by: "Shilpi V" [shilpigre---gmail.com] SVs> Dear all, SVs> I have tried installing Nwchem-6.3 following the instructions given in the INSTALL file. SVs> I did the following steps SVs> SVs> make -v SVs> export LARGE_FILES TRUE SVs> export USE_NOFSCHECK TRUE SVs> export TCGRSH=/usr/local/bin/ssh SVs> export NWCHEM_TOP=/home/user1/nwchem SVs> export NWCHEM_TARGET LINUX64 ^^^^^ That: missing '=' sign between variable and value. The way you have it, you defined two empty variables NWCHEM_TARGET and LINUX64 instead of one variable with a value. BTW, this is also the case for LARGE_FILES and USE_NOFSCHECK - those lines are missing '=' as well. Regards, Lev -- We operate on the First Come, Fist Served basis. From owner-chemistry@ccl.net Sat Sep 28 12:46:01 2013 From: "John Keller jwkeller^alaska.edu" To: CCL Subject: CCL: Compiling nwchem-6.3 in redhat linux Message-Id: <-49206-130928124145-610-/g4lbIUpJUNpwVImvZRD1Q.:.server.ccl.net> X-Original-From: John Keller Content-Type: multipart/alternative; boundary=bcaec520f305e975bb04e7744686 Date: Sat, 28 Sep 2013 08:41:38 -0800 MIME-Version: 1.0 Sent to CCL by: John Keller [jwkeller---alaska.edu] --bcaec520f305e975bb04e7744686 Content-Type: text/plain; charset=ISO-8859-1 Dear Shilpi, This request should go to the NWChem community/compiling users forum. The NWChem developers answer compile questions directly on that forum. http://www.nwchem-sw.org/index.php/Special:AWCforum John Keller University of Alaska Fairbanks On Sat, Sep 28, 2013 at 3:23 AM, Shilpi V shilpigre-*-gmail.com < owner-chemistry::ccl.net> wrote: > > Sent to CCL by: "Shilpi V" [shilpigre---gmail.com] > Dear all, > I have tried installing Nwchem-6.3 following the instructions given in the > INSTALL file. > I did the following steps > > make -v > export LARGE_FILES TRUE > export USE_NOFSCHECK TRUE > export TCGRSH=/usr/local/bin/ssh > export NWCHEM_TOP=/home/user1/nwchem > export NWCHEM_TARGET LINUX64 > cd $NWCHEM_TOP/src > make nwchem_config NWCHEM_MODULES=pnnl > make >& make.log > > Here, the make.log gives the following, > > config/makefile.h:145: /home/user1/nwchem/-6.3/src/config/nwchem_config.h: > No such file or directory > > ----- > You must set NWCHEM_MODULES to the list of modules to be included in > NWChem builds. > > The following modules are known: > NWints atomscf ddscf develop gradients moints nwdft nwxc rimp2 stepper > driver optim scfaux cphf ccsd vib mcscf prepar esp hessian plane_wave selci > dplot mp2_grad oimp2 qhop property nwpw fft rimp2_grad python argos analyz > diana nwmd cafe space drdy vscf uccsdt qmmm rism qmd etrans tce > geninterface bq cons perfm dntmc transport smd nbo dangchang leps ccca > > The following shorthand names are also recognized: > all qm md classical tps alldev pnnl pnnldev smallqm > You must define NWCHEM_TARGET in your environment to be the name > of the machine you wish to build for ... for example > setenv NWCHEM_TARGET SOLARIS > Known targets are SOLARIS, SGI_N32, ... > See the INSTALL instructions for a complete list > make: *** [error2] Error 2 > > Please, make me get rid of this error and install Nwchem successfully. > > Thank You, > > V. Shilpi> > > --bcaec520f305e975bb04e7744686 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable
Dear Shilpi,
This request should g= o to the NWChem community/compiling users forum. The NWChem developers answ= er compile questions directly on that forum.

http://www.nwchem-sw.org/index.php= /Special:AWCforum

John Keller
University of Alaska Fairbanks

=


On Sat, Sep 2= 8, 2013 at 3:23 AM, Shilpi V shilpigre-*-gmail= .com <owner-chemistry::ccl.net> wrote:

Sent to CCL by: "Shilpi =A0V" [shilpigre---gmail.com]
Dear all,
I have tried installing Nwchem-6.3 following the instructions given in the = INSTALL file.
I did the following steps

make -v
export LARGE_FILES TRUE
export USE_NOFSCHECK TRUE
export TCGRSH=3D/usr/local/bin/ssh
export NWCHEM_TOP=3D/home/user1/nwchem
export NWCHEM_TARGET LINUX64
cd $NWCHEM_TOP/src
make nwchem_config NWCHEM_MODULES=3Dpnnl
make >& make.log

Here, the make.log gives the following,

config/makefile.h:145: /home/user1/nwchem/-6.3/src/config/nwchem_config.h: = No such file or directory

-----
You must set NWCHEM_MODULES to the list of modules to be included in NWChem= builds.

The following modules are known:
NWints atomscf ddscf develop gradients moints nwdft nwxc rimp2 stepper driv= er optim scfaux cphf ccsd vib mcscf prepar esp hessian plane_wave selci dpl= ot mp2_grad oimp2 qhop property nwpw fft rimp2_grad python argos analyz dia= na nwmd cafe space drdy vscf uccsdt qmmm rism qmd etrans tce geninterface b= q cons perfm dntmc transport smd nbo dangchang leps ccca

The following shorthand names are also recognized:
all qm md classical tps alldev pnnl pnnldev smallqm
You must define NWCHEM_TARGET in your environment to be the name
of the machine you wish to build for ... for example
setenv NWCHEM_TARGET SOLARIS
Known targets are SOLARIS, SGI_N32, ...
See the INSTALL instructions for a complete list
make: *** [error2] Error 2

Please, make me get rid of this error and install Nwchem successfully.

Thank You,

V. Shilpi



-=3D This is automatically added to each message by the mailing script =3D-=
E-mail to subscribers: CHEMISTRY::ccl.n= et or use:
=A0 =A0 =A0 http://www.ccl.net/cgi-bin/ccl/send_ccl_message

E-mail to administrators: CHEM= ISTRY-REQUEST::ccl.net or use
=A0 =A0 =A0 http://www.ccl.net/cgi-bin/ccl/send_ccl_message

Subscribe/Unsubscribe:
=A0 =A0 =A0 http://www.ccl.net/chemistry/sub_unsub.shtml

Before posting, check wait time at: http://www.ccl.net

Job: http://www.ccl.n= et/jobs
Conferences: http://server.ccl.net/chemistry/announcements/co= nferences/

Search Messages: http://www.ccl.net/chemistry/searchccl/index.shtml
=A0 =A0 =A0 h= ttp://www.ccl.net/spammers.txt

RTFI: http://www.ccl.net/chemistry/aboutccl/instructions/



--bcaec520f305e975bb04e7744686-- From owner-chemistry@ccl.net Sat Sep 28 17:07:00 2013 From: "Marcel Swart marcel.swart^^^icrea.cat" To: CCL Subject: CCL: Compiling nwchem-6.3 in redhat linux Message-Id: <-49207-130928165451-17587-zAf661SsH3X55gS09N0HhQ .. server.ccl.net> X-Original-From: Marcel Swart Content-Type: multipart/alternative; boundary="Apple-Mail=_C6D44144-73C7-4011-AE8E-A3025B7A7631" Date: Sat, 28 Sep 2013 22:54:40 +0200 Mime-Version: 1.0 (Mac OS X Mail 6.6 \(1510\)) Sent to CCL by: Marcel Swart [marcel.swart/a\icrea.cat] --Apple-Mail=_C6D44144-73C7-4011-AE8E-A3025B7A7631 Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=iso-8859-1 You could try with: export LARGE_FILES=3Dtrue export NWCHEM_TOP=3D/home/user1/nwchem export NWCHEM_TARGET=3DLINUX64 export NWCHEM_MODULES=3D"smallqm" export FC=3Dmpif90 export CC=3Dmpicc export USE_MPI=3D"y" export MPI_LOC=3D$OMPI export MPI_LIB=3D$MPI_LOC/lib64 export MPI_INCLUDE=3D$MPI_LOC/include export BLASOPT=3D" " cd $NWCHEM_TOP ./contrib/distro-tools/build_nwchem On 28 Sep 2013, at 18:41, John Keller jwkeller^alaska.edu = wrote: > Dear Shilpi, > This request should go to the NWChem community/compiling users forum. = The NWChem developers answer compile questions directly on that forum. >=20 > http://www.nwchem-sw.org/index.php/Special:AWCforum >=20 > John Keller > University of Alaska Fairbanks >=20 >=20 >=20 > On Sat, Sep 28, 2013 at 3:23 AM, Shilpi V shilpigre-*-gmail.com = wrote: >=20 > Sent to CCL by: "Shilpi V" [shilpigre---gmail.com] > Dear all, > I have tried installing Nwchem-6.3 following the instructions given in = the INSTALL file. > I did the following steps >=20 > make -v > export LARGE_FILES TRUE > export USE_NOFSCHECK TRUE > export TCGRSH=3D/usr/local/bin/ssh > export NWCHEM_TOP=3D/home/user1/nwchem > export NWCHEM_TARGET LINUX64 > cd $NWCHEM_TOP/src > make nwchem_config NWCHEM_MODULES=3Dpnnl > make >& make.log >=20 > Here, the make.log gives the following, >=20 > config/makefile.h:145: = /home/user1/nwchem/-6.3/src/config/nwchem_config.h: No such file or = directory >=20 > ----- > You must set NWCHEM_MODULES to the list of modules to be included in = NWChem builds. >=20 > The following modules are known: > NWints atomscf ddscf develop gradients moints nwdft nwxc rimp2 stepper = driver optim scfaux cphf ccsd vib mcscf prepar esp hessian plane_wave = selci dplot mp2_grad oimp2 qhop property nwpw fft rimp2_grad python = argos analyz diana nwmd cafe space drdy vscf uccsdt qmmm rism qmd etrans = tce geninterface bq cons perfm dntmc transport smd nbo dangchang leps = ccca >=20 > The following shorthand names are also recognized: > all qm md classical tps alldev pnnl pnnldev smallqm > You must define NWCHEM_TARGET in your environment to be the name > of the machine you wish to build for ... for example > setenv NWCHEM_TARGET SOLARIS > Known targets are SOLARIS, SGI_N32, ... > See the INSTALL instructions for a complete list > make: *** [error2] Error 2 >=20 > Please, make me get rid of this error and install Nwchem successfully. >=20 > Thank You, >=20 > V. Shilpi >=20 >=20 >=20 > -=3D This is automatically added to each message by the mailing script = =3D- >=20 >=20 >=20 > E-mail to subscribers: CHEMISTRY#,#ccl.net or use:>=20 > E-mail to administrators: CHEMISTRY-REQUEST#,#ccl.net or use>=20>=20>=20> Conferences: = http://server.ccl.net/chemistry/announcements/conferences/ >=20>=20 >=20>=20>=20 >=20 >=20 =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D Prof. Dr. Marcel Swart ICREA Research Professor at Institut de Qu=EDmica Computacional i Cat=E0lisi Universitat de Girona Facultat de Ci=E8ncies Campus Montilivi 17071 Girona Catalunya (Spain) tel +34-972-418861 fax +34-972-418356 e-mail marcel.swart .. icrea.cat marcel.swart .. udg.edu web http://www.marcelswart.eu vCard addressbook://www.marcelswart.eu/MSwart.vcf =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D --Apple-Mail=_C6D44144-73C7-4011-AE8E-A3025B7A7631 Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=iso-8859-1 You = could try with:

export = LARGE_FILES=3Dtrue
export = NWCHEM_TOP=3D/home/user1/nwchem
export = NWCHEM_TARGET=3DLINUX64
export = NWCHEM_MODULES=3D"smallqm"

export = FC=3Dmpif90
export CC=3Dmpicc

export = USE_MPI=3D"y"

export = MPI_LOC=3D$OMPI
export MPI_LIB=3D$MPI_LOC/lib64
export= MPI_INCLUDE=3D$MPI_LOC/include

export = BLASOPT=3D" "

cd = $NWCHEM_TOP
./contrib/distro-tools/build_nwchem

On 28 Sep 2013, at 18:41, John Keller jwkeller^alaska.edu <owner-chemistry .. ccl.net> = wrote:

Dear Shilpi,
This = request should go to the NWChem community/compiling users forum. The = NWChem developers answer compile questions directly on that = forum.

http://www.nw= chem-sw.org/index.php/Special:AWCforum

John Keller
University of Alaska = Fairbanks



On Sat, Sep 28, 2013 at 3:23 AM, Shilpi V = shilpigre-*-gmail.com <owner-chemistry#,#ccl.net> wrote:

Sent to CCL by: "Shilpi  V" [shilpigre---gmail.com]
Dear all,
I have tried installing Nwchem-6.3 following the instructions given in = the INSTALL file.
I did the following steps

make -v
export LARGE_FILES TRUE
export USE_NOFSCHECK TRUE
export TCGRSH=3D/usr/local/bin/ssh
export NWCHEM_TOP=3D/home/user1/nwchem
export NWCHEM_TARGET LINUX64
cd $NWCHEM_TOP/src
make nwchem_config NWCHEM_MODULES=3Dpnnl
make >& make.log

Here, the make.log gives the following,

config/makefile.h:145: = /home/user1/nwchem/-6.3/src/config/nwchem_config.h: No such file or = directory

-----
You must set NWCHEM_MODULES to the list of modules to be included in = NWChem builds.

The following modules are known:
NWints atomscf ddscf develop gradients moints nwdft nwxc rimp2 stepper = driver optim scfaux cphf ccsd vib mcscf prepar esp hessian plane_wave = selci dplot mp2_grad oimp2 qhop property nwpw fft rimp2_grad python = argos analyz diana nwmd cafe space drdy vscf uccsdt qmmm rism qmd etrans = tce geninterface bq cons perfm dntmc transport smd nbo dangchang leps = ccca

The following shorthand names are also recognized:
all qm md classical tps alldev pnnl pnnldev smallqm
You must define NWCHEM_TARGET in your environment to be the name
of the machine you wish to build for ... for example
setenv NWCHEM_TARGET SOLARIS
Known targets are SOLARIS, SGI_N32, ...
See the INSTALL instructions for a complete list
make: *** [error2] Error 2

Please, make me get rid of this error and install Nwchem = successfully.

Thank You,

V. Shilpi



-=3D This is automatically added to each message by the mailing script = =3D-



E-mail to subscribers: CHEMISTRY#,#ccl.net or use:
      http://www.ccl.net/cgi-bin/ccl/send_ccl_message

E-mail to administrators: CHEMISTRY-REQUEST#,#ccl.net or use
      http://www.ccl.net/cgi-bin/ccl/send_ccl_message

Subscribe/Unsubscribe:
      http://www.ccl.net/chemistry/sub_unsub.shtml

Before posting, check wait time at: http://www.ccl.net

Job: http://www.ccl.net/jobs
Conferences: http://server.ccl.net/chemistry/announcements/conference= s/

Search Messages: http://www.ccl.net/chemistry/searchccl/index.shtml

      http://www.ccl.net/spammers.txt

RTFI: http://www.ccl.net/chemistry/aboutccl/instructions/<= br>




=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
Prof= . Dr. Marcel Swart

ICREA Research Professor at
Institut de = Qu=EDmica Computacional i Cat=E0lisi
Universitat de = Girona

Facultat de Ci=E8ncies
Campus Montilivi
17071 = Girona
Catalunya = (Spain)

tel
+34-972-418861
fax
+34-972-418356
e-mailmarcel.swart .. icrea.cat
marce= l.swart .. udg.edu
web
http://www.marcelswart.eu
vCard



= --Apple-Mail=_C6D44144-73C7-4011-AE8E-A3025B7A7631-- From owner-chemistry@ccl.net Sat Sep 28 22:09:00 2013 From: "kursad oguz patriscanary.:.gmail.com" To: CCL Subject: CCL:G: g09 frequency calculation error Message-Id: <-49208-130928220609-28471-V2267wV0La1Y2XS/+vxTUA]=[server.ccl.net> X-Original-From: "kursad oguz" Date: Sat, 28 Sep 2013 22:06:08 -0400 Sent to CCL by: "kursad oguz" [patriscanary- -gmail.com] Dear All, I am doing frequency calculation of some transition metal complex with gaussian 09 on linux based computer sistem. my all try ended with the same output. There is no error line end of output file. Please help me. Thanks in advance... my output is following. %nprocshared=16 Will use up to 16 processors via shared memory. %mem=8GB %chk=nibar.chk ------------------------------------------------------- # opt freq ub3lyp/genecp iop(5/10=-1) geom=connectivity ................... ................... ............... ................. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 240 degrees of freedom in the 1st order CPHF. IDoFFX=5. 240 vectors produced by pass 0 Test12= 3.47D-13 1.00D-09 XBig12= 1.00D+03 6.30D+00. AX will form 36 AO Fock derivatives at one time. 240 vectors produced by pass 1 Test12= 3.47D-13 1.00D-09 XBig12= 4.46D+02 1.94D+00. 239 vectors produced by pass 2 Test12= 3.47D-13 1.00D-09 XBig12= 4.56D+00 1.58D-01. 237 vectors produced by pass 3 Test12= 3.47D-13 1.00D-09 XBig12= 2.34D- 02 1.32D-02. ................ ................... .................. ...................... ..................... 20 vectors produced by pass112 Test12= 3.47D-13 1.00D-09 XBig12= 1.66D- 14 2.54D-09. 20 vectors produced by pass113 Test12= 3.47D-13 1.00D-09 XBig12= 2.44D- 14 2.72D-09. 20 vectors produced by pass114 Test12= 3.47D-13 1.00D-09 XBig12= 4.54D- 14 4.87D-09. 20 vectors produced by pass115 Test12= 3.47D-13 1.00D-09 XBig12= 2.16D- 14 2.91D-09. 20 vectors produced by pass116 Test12= 3.47D-13 1.00D-09 XBig12= 2.34D- 14 2.92D-09. 20 vectors produced by pass117 Test12= 3.47D-13 1.00D-09 XBig12= 1.76D- 14 2.50D-09. 20 vectors produced by pass118 Test12= 3.47D-13 1.00D-09 XBig12= 1.93D- 14 2.65D-09. 20 vectors produced by pass119 Test12= 3.47D-13 1.00D-09 XBig12= 1.11D- 14 2.13D-09. 20 vectors produced by pass120 Test12= 3.47D-13 1.00D-09 XBig12= 3.34D- 14 3.87D-09. 19 vectors produced by pass121 Test12= 3.47D-13 1.00D-09 XBig12= 1.04D- 14 2.18D-09. 6 vectors produced by pass122 Test12= 3.47D-13 1.00D-09 XBig12= 4.62D- 15 1.17D-09. Applied DIIS recursively to reduced A of dimension 6486.