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ok! So, the first thing to do is to get the source release wget https: //columbus-program-system. gitlab. io/columbus-web/releases/Col7. 2_2022-09-23_linux64. ifc_src. tar. gz Then you can work your way up. I would start with the basic installation
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<p>ok! So, the first thing to do is to get the source release</p>
<p>wget <a class="moz-txt-link-freetext" href="https://urldefense.com/v3/__https://columbus-program-system.gitlab.io/columbus-web/releases/Col7.2_2022-09-23_linux64.ifc_src.tar.gz__;!!KGKeukY!yrPi_royWKJL52d4yiRDvRL_9MLYEdYwPFptbNN-4Z1WiZVeaCbIb1weOd3b_N84Qa_n4HElGzrINmUdvB9iXZs1EwQ$">
https://columbus-program-system.gitlab.io/columbus-web/releases/Col7.2_2022-09-23_linux64.ifc_src.tar.gz</a></p>
<p>Then you can work your way up. I would start with the basic installation and then include the parallel parts and OpenMolcas.</p>
<p>See the following pages</p>
<p><a class="moz-txt-link-freetext" href="https://urldefense.com/v3/__https://columbus-program-system.gitlab.io/columbus/installation.html__;!!KGKeukY!yrPi_royWKJL52d4yiRDvRL_9MLYEdYwPFptbNN-4Z1WiZVeaCbIb1weOd3b_N84Qa_n4HElGzrINmUdvB9iqKFpe7k$">https://columbus-program-system.gitlab.io/columbus/installation.html</a></p>
<p><a class="moz-txt-link-freetext" href="https://urldefense.com/v3/__https://columbus-program-system.gitlab.io/columbus/parallel/parallel_general.html__;!!KGKeukY!yrPi_royWKJL52d4yiRDvRL_9MLYEdYwPFptbNN-4Z1WiZVeaCbIb1weOd3b_N84Qa_n4HElGzrINmUdvB9iXuBXO4E$">https://columbus-program-system.gitlab.io/columbus/parallel/parallel_general.html</a></p>
<p><a class="moz-txt-link-freetext" href="https://urldefense.com/v3/__https://columbus-program-system.gitlab.io/columbus/columbus_molcas_link.html__;!!KGKeukY!yrPi_royWKJL52d4yiRDvRL_9MLYEdYwPFptbNN-4Z1WiZVeaCbIb1weOd3b_N84Qa_n4HElGzrINmUdvB9igILbcMs$">https://columbus-program-system.gitlab.io/columbus/columbus_molcas_link.html</a></p>
<p>None of this is particularly straightforward, sorry. But it is possible ...<br>
</p>
<div class="moz-cite-prefix">On 08/08/2023 15:38, Kalpa Dihingia wrote:<br>
</div>
<blockquote type="cite" cite="mid:CAE34b5oTBuz+kSMiDKz1KcPpZcD1XsBPjdarSFJ7zzu_0VXrBw@mail.gmail.com">
<div style="border:solid #000000 2.0pt; padding:0cm 0cm 0cm 0cm;
margin-left:4.0pt; margin-top:4.0pt; margin-right:4.0pt;
margin-bottom:4.0pt; background:#FFFFEE" aria-hidden="true">
<p class="x_MsoNormal" style="text-align:center;
line-height:12.0pt; background:#FFFFEE">
<span style="font-size:12.0pt; color:black">** THIS MESSAGE ORIGINATED OUTSIDE LOUGHBOROUGH UNIVERSITY **</span>
</p>
<p class="x_MsoNormal" style="text-align:center;
line-height:12.0pt; background:#FFFFEE">
<span style="font-size:12.0pt; color:black">** Be wary of links or attachments, especially if the email is unsolicited or you don't recognise the sender's email address. **</span><!--<span style="color:black"></span>
<span style="font-size:12.0pt; color:black"></span>-->
</p>
</div>
<div>
<div dir="ltr">I downloaded the precompiled executables using <b>wget</b> <a href="https://urldefense.com/v3/__https://columbus-program-system.gitlab.io/columbus-web/releases/Col7.2_2022-09-23_linux64.ifc_bin.tar.gz__;!!KGKeukY!yrPi_royWKJL52d4yiRDvRL_9MLYEdYwPFptbNN-4Z1WiZVeaCbIb1weOd3b_N84Qa_n4HElGzrINmUdvB9iRnqL_HE$" target="_blank" moz-do-not-send="true" class="moz-txt-link-freetext">https://columbus-program-system.gitlab.io/columbus-web/releases/Col7.2_2022-09-23_linux64.ifc_bin.tar.gz</a><br clear="all">
<div>
<div dir="ltr" class="gmail_signature" data-smartmail="gmail_signature">
<div dir="ltr">
<div dir="ltr">
<div dir="ltr">
<div><span style="font-family:georgia,serif"><font color="#999999"><br>
</font></span></div>
<div><span style="font-family:georgia,serif"><b><font color="#666666">Thank you !</font></b></span></div>
<div><span style="font-family:georgia,serif"><font color="#666666"><u>
</u></font><b><font color="#666666"><br>
</font></b></span></div>
<div><span style="font-family:georgia,serif"><font color="#666666">Kalpajyoti Dihingia<br>
</font></span></div>
<div><span style="font-family:georgia,serif"><font color="#888888">
<div>Research Scholar,<br>
</div>
<div>Department of Chemistry,</div>
<div>Institute of Science,</div>
<div>Banaras Hindu University, Varanasi-221005</div>
</font></span></div>
<div><span style="font-family:georgia,serif"><font color="#666666">Phone no: 7576867088, 9707836598</font></span></div>
<div><span style="font-family:georgia,serif"><font color="#666666"><br>
</font></span></div>
<div><span style="font-family:georgia,serif"><span style="color:rgb(0,0,255)"><img src="https://ci3.googleusercontent.com/mail-sig/AIorK4wmJojwZSEvltXP7H1i_h0YEv6U0Fbyjua75Q3ZEsFhfEHsIE5V7ias_icyETQFdCCNi1p0D1M" moz-do-not-send="true" width="96" height="96"><br>
</span></span></div>
<div><span style="font-family:georgia,serif"><br>
</span></div>
<div><span style="font-family:georgia,serif"><br>
</span></div>
<div><span style="font-family:georgia,serif"><br>
</span></div>
<div><span style="font-family:georgia,serif"><br>
</span></div>
<div><span style="font-family:georgia,serif"><br>
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</div>
</div>
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</div>
</div>
<br>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Tue, Aug 8, 2023 at 8:03 PM Felix Plasser <<a href="mailto:F.Plasser@lboro.ac.uk" target="_blank" moz-do-not-send="true" class="moz-txt-link-freetext">F.Plasser@lboro.ac.uk</a>> wrote:<br>
</div>
<blockquote class="gmail_quote" style="margin:0px 0px 0px
0.8ex;border-left:1px solid
rgb(204,204,204);padding-left:1ex">
<div>
<p>The first error is</p>
<p> /opt/SOFTWARES/COLUMBUS/Col7.2_2022-09-23_linux64_parallel/Columbus/source/dalton2: No such file or directory</p>
<p>Did you download the source code or the precompiled executables?<br>
</p>
<div>On 08/08/2023 13:43, Kalpa Dihingia wrote:<br>
</div>
<blockquote type="cite">
<div style="border:2pt solid
rgb(0,0,0);padding:0cm;margin:4pt;background:rgb(255,255,238)" aria-hidden="true">
<p style="text-align:center;line-height:12pt;background:rgb(255,255,238)"><span style="font-size:12pt;color:black">** THIS MESSAGE ORIGINATED OUTSIDE LOUGHBOROUGH UNIVERSITY **</span>
</p>
<p style="text-align:center;line-height:12pt;background:rgb(255,255,238)"><span style="font-size:12pt;color:black">** Be wary of links or attachments, especially if the email is unsolicited or you don't recognise the sender's email address. **</span>
</p>
</div>
<div>
<div dir="ltr">
<div>Thank you Dr Rene for your kind response.</div>
<div>I have just removed the perl line from install.config and ran the following 2 lines (for trial) logging as a user</div>
<div><br>
</div>
./install.automatic -p linux64.ifc cpan standard grad parallel
<div>./install.automatic -p linux64.ifc standard grad parallel</div>
<div>And got the same error:</div>
<div><font color="#9900ff">[kalpa@compute Col7.2_2022-09-23_linux64_parallel]$ ./install.automatic -p linux64.ifc cpan standard grad parallel<br>
<br>
install.automatic bash version 09/2022 (fp) <br>
<br>
install will not extract the source code, hence it must have been extracted before<br>
packageid CPAN <br>
packageid STANDARD <br>
packageid GRAD <br>
packageid PARALLEL <br>
--> COMPRESS<br>
Using $COLUMBUS/colperl as perl interpreter<br>
============================<br>
settings : CPPL = cpp -E -traditional <br>
: PERL = /opt/SOFTWARES/COLUMBUS/Col7.2_2022-09-23_linux64_parallel/Columbus/colperl<br>
: RANLIB = /usr/bin/ranlib <br>
: GMAKE = gmake <br>
: GREP = /bin/grep <br>
: TAR = /bin/tar <br>
: GUNZIP = /bin/gunzip <br>
: BLASLIBRARY = -Wl,--start-group ${MKLROOT}/lib/intel64/libmkl_intel_ilp64.a ${MKLROOT}/lib/intel64/libmkl_sequential.a ${MKLROOT}/lib/intel64/libmkl_core.a -Wl,--end-group -lpthread -lm -ldl<br>
: LAPACKLIBRARY = -Wl,--start-group ${MKLROOT}/lib/intel64/libmkl_intel_ilp64.a ${MKLROOT}/lib/intel64/libmkl_sequential.a ${MKLROOT}/lib/intel64/libmkl_core.a -Wl,--end-group -lpthread -lm -ldl<br>
: COLUMBUS = /opt/SOFTWARES/COLUMBUS/Col7.2_2022-09-23_linux64_parallel/Columbus
<br>
: DALTON = /opt/SOFTWARES/COLUMBUS/Col7.2_2022-09-23_linux64_parallel/Columbus/source/dalton<br>
: DALTON2 = <br>
: GACOMMUNICATION = MPI<br>
: MPI_MAINDIR = /opt/compilers/mpich/3.4.3 <br>
: MPI_LIBS = /opt/compilers/mpich/3.4.3/lib/libmpich.a <br>
: MPI_STARTUP = /opt/compilers/mpich/3.4.3/bin/mpirun -np _NPROC_ _EXE_ _EXEOPTS_ <br>
: PSCRIPT = <br>
: MPI_FC = /opt/compilers/mpich/3.4.3/bin/mpif90 -Wl -z muldefs <br>
: MPI_LD = /opt/compilers/mpich/3.4.3/bin/mpif90 -Wl, -z muldefs <br>
: MPI_CC = /opt/compilers/mpich/3.4.3/bin/mpicc <br>
: MOLCAS = /opt/SOFTWARES/openmolcas/parallel_Mlcs <br>
: VMOLCAS = <br>
: PMOLCAS = <br>
: MCFLAGS = <br>
: INSTALLOPTION = NOGA_INSTALL<br>
: COLUMBUSVERSION = 7.2<br>
: GAVERSION = GA53<br>
============================<br>
---------- configuration file Columbus/machine.cfg/linux64.ifc ------------------<br>
FORTRAN=ifort -c -nowarn -mkl=sequential<br>
FFLAGS= -i8 -O2<br>
FFLAGSCARE= -i8 -O0 -g -noautomatic <br>
FFLAGS2= -i8 -O2 -noautomatic <br>
CFLAGS= -DLINUX -DBIT64 -DINT64<br>
CXX=icpc -c<br>
CC=gcc -c -O $(CFLAGS)<br>
CCMOLDEN=gcc -c -DDOBACK -DHASTIMER -DCOLOR_OFFSET=0.0<br>
LOADER=ifort -z muldefs<br>
MOLDENLIBS= -L/usr/X11R6/lib -lX11 -lm<br>
AR=ar rv<br>
ARX=ar x<br>
CPPDIR=-I$(DALTON_DIR)/include -DCOLUMBUS -DSYS_LINUX -DPTR64 -Df90 -DVAR_BLAS3 -DINT64
<br>
SPEC=$(COLUMBUS)/special/UNIX<br>
KOPC=$(SPEC)/fdate.c $(SPEC)/fwtime.c $(SPEC)/hostnm.c \<br>
$(SPEC)/flushstdout.c $(SPEC)/fsize.c $(SPEC)/getputvec.c $(SPEC)/workdir.c<br>
CDEF=icc -c -DFLUSH -DINT64 -DEXTNAME -I$(SPEC)<br>
YES=1<br>
FIXED=-fixed<br>
FREE=-free<br>
OBJECTSCARE=mcscf8.o gdiis.o givens.o suscal.o transmo.o polyhes.o utilities.o dzero.o<br>
OBJECTSCAREFREE= ciudg_loop.o potentialmodfree.o potenrg.o<br>
BLASCONVERSION=StoDblas<br>
KEYWORDS=jsc:unix:linux:milstd1753:bit64:format:blas2:blas3:pipemode:f90:f95:int64:molcas_int64:noenvsupport:shavittgraph:ga50:molcas_label10
<br>
DKEYWORDS=-DJSC -DUNIX -DLINUX -DMILSTD1753 -DBIT64 -DFORMATDOLLAR -DBLAS2 -DBLAS3 -DPIPEMODE -DF90 -DF95 -DINT64 -DMOLCAS_INT64 -DNOENVSUPPORT -DGA50 -DMOLCAS_LABEL10
<br>
DALTON2CPP=-DRCLU4 -DVAR_IFC -DSYS_LINUX -D_FILE_OFFSET_BITS=64 -DVAR_MFDS -DIMPLICIT_NONE<br>
MOLCASFF=$(FFLAGS)<br>
PARALLELKEYS=parallel:mpi<br>
DPARALLELKEYS=-DPARALLEL -DMPI<br>
MOLCASKEYS=molcas:molcas_int64<br>
DMOLCASKEYS=-DMOLCAS -DMOLCAS_INT64<br>
STATIC=-static -static-libgcc <br>
------------------------------------------------------------------------<br>
cpan.tar /opt/SOFTWARES/COLUMBUS/Col7.2_2022-09-23_linux64_parallel/install.log.cpan<br>
starting installation of cpan package<br>
path= /opt/SOFTWARES/COLUMBUS/Col7.2_2022-09-23_linux64_parallel/Columbus<br>
Starting colperl CPAN installation ...<br>
cpan package installation successful<br>
standard.tar /opt/SOFTWARES/COLUMBUS/Col7.2_2022-09-23_linux64_parallel/install.log.standard<br>
starting installation of standard package<br>
path= /opt/SOFTWARES/COLUMBUS/Col7.2_2022-09-23_linux64_parallel/Columbus<br>
cp: cannot stat ‘/opt/SOFTWARES/COLUMBUS/Col7.2_2022-09-23_linux64_parallel/Columbus/source/potential/pot_reduce.py’: No such file or directory<br>
installation of standard package failed <br>
check /opt/SOFTWARES/COLUMBUS/Col7.2_2022-09-23_linux64_parallel/install.log.standard for details<br>
[kalpa@compute Col7.2_2022-09-23_linux64_parallel]$ <br>
</font></div>
<div><br>
</div>
<div><b>Please look at the files attached.</b></div>
<div><br>
</div>
<div><br clear="all">
<div>
<div dir="ltr" class="gmail_signature">
<div dir="ltr">
<div dir="ltr">
<div dir="ltr">
<div><span style="font-family:georgia,serif"><font color="#999999"><br>
</font></span></div>
<div><span style="font-family:georgia,serif"><b><font color="#666666">Thank you !</font></b></span></div>
<div><span style="font-family:georgia,serif"><font color="#666666"><u>
</u></font><b><font color="#666666"><br>
</font></b></span></div>
<div><span style="font-family:georgia,serif"><font color="#666666">Kalpajyoti Dihingia<br>
</font></span></div>
<div><span style="font-family:georgia,serif"><font color="#888888">
<div>Research Scholar,<br>
</div>
<div>Department of Chemistry,</div>
<div>Institute of Science,</div>
<div>Banaras Hindu University, Varanasi-221005</div>
</font></span></div>
<div><span style="font-family:georgia,serif"><font color="#666666">Phone no: 7576867088, 9707836598</font></span></div>
<div><span style="font-family:georgia,serif"><font color="#666666"><br>
</font></span></div>
<div><span style="font-family:georgia,serif"><span style="color:rgb(0,0,255)"><img src="https://ci3.googleusercontent.com/mail-sig/AIorK4wmJojwZSEvltXP7H1i_h0YEv6U0Fbyjua75Q3ZEsFhfEHsIE5V7ias_icyETQFdCCNi1p0D1M" moz-do-not-send="true" width="96" height="96"><br>
</span></span></div>
<div><span style="font-family:georgia,serif"><br>
</span></div>
<div><span style="font-family:georgia,serif"><br>
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<div><span style="font-family:georgia,serif"><br>
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<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Tue, Aug 8, 2023 at 5:47 PM Rene F. K. Spada <<a href="mailto:rfkspada@gmail.com" target="_blank" moz-do-not-send="true" class="moz-txt-link-freetext">rfkspada@gmail.com</a>> wrote:<br>
</div>
<blockquote class="gmail_quote" style="margin:0px
0px 0px 0.8ex;border-left:1px solid
rgb(204,204,204);padding-left:1ex">
<div dir="ltr">Hi Kalpa,
<div><br>
</div>
<div>You are having a lot of errors related to perl. </div>
<div><br>
</div>
<div>"Can't locate Shell.pm in @INC (you may need to install the Shell module) (@INC entries checked: /root/perl5/lib/perl5 /opt/compilers/perl/5.38/lib/site_perl/5.38.0/x86_64-linux /opt/compilers/perl/5.38/lib/site_perl/5.38.0 /opt/compilers/perl/5.38/lib/5.38.0/x86_64-linux
/opt/compilers/perl/5.38/lib/5.38.0) at /opt/SOFTWARES/COLUMBUS/Col7.2_2022-09-23_linux64_parallel/Columbus/StoDblas line 8."</div>
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<div>I believe you can remove the PERL variable from your install.config file. This will make Columbus use colperl. Could you test it?<br>
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<div>I see from the screenshots that you are trying to install it as root. I would also suggest installing it as a user, not as root.</div>
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<div>I believe these hints won't solve your problem but would make then a better.</div>
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<div>Best,</div>
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<div dir="ltr" class="gmail_attr">Em ter., 8 de ago. de 2023 às 07:57, Kalpa Dihingia via Columbus <<a href="mailto:columbus@lists.osc.edu" target="_blank" moz-do-not-send="true" class="moz-txt-link-freetext">columbus@lists.osc.edu</a>> escreveu:<br>
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Sure, sir Here I have attached the files. Thank you ! Kalpajyoti Dihingia Research Scholar, Department of Chemistry, Institute of Science, Banaras Hindu University, Varanasi-221005 Phone no: 7576867088, 9707836598On Tue, Aug 8, 2023 at 4: 17
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<div dir="ltr">Sure, sir
<div>Here I have attached the files.<br clear="all">
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<div><span style="font-family:georgia,serif"><b><font color="#666666">Thank you !</font></b></span></div>
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<div><span style="font-family:georgia,serif"><font color="#666666">Kalpajyoti Dihingia<br>
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<div><span style="font-family:georgia,serif"><font color="#888888">
<div>Research Scholar,<br>
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<div>Department of Chemistry,</div>
<div>Institute of Science,</div>
<div>Banaras Hindu University, Varanasi-221005</div>
</font></span></div>
<div><span style="font-family:georgia,serif"><font color="#666666">Phone no: 7576867088, 9707836598</font></span></div>
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<div dir="ltr" class="gmail_attr">On Tue, Aug 8, 2023 at 4:17 PM Felix Plasser <<a href="mailto:F.Plasser@lboro.ac.uk" target="_blank" moz-do-not-send="true" class="moz-txt-link-freetext">F.Plasser@lboro.ac.uk</a>> wrote:<br>
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<p>Hi Kalpa,</p>
<p>The OpenMolcas interface can be a bit tricky. If you attach, the install.config and install.log.standard files, then I can have a look. I can't actually read those screenshots you sent ...</p>
<p>-Felix<br>
</p>
<div>On 08/08/2023 09:16, Kalpa Dihingia via Columbus wrote:<br>
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<p style="text-align:center;line-height:12pt;background:rgb(255,255,238)"><span style="font-size:12pt;color:black">** THIS MESSAGE ORIGINATED OUTSIDE LOUGHBOROUGH UNIVERSITY **</span>
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<p style="text-align:center;line-height:12pt;background:rgb(255,255,238)"><span style="font-size:12pt;color:black">** Be wary of links or attachments, especially if the email is unsolicited or you don't recognise the sender's email address. **</span>
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Dear Columbus development team I am working with both columbus and OpenMolcas quantum chemistry software. But OpenMolcas is limited to RASSCF and CASPT2 level of theory, that is why I want to interface between both the softwares (both of calling
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<div dir="ltr">Dear Columbus development team
<div>I am working with both <b>columbus and OpenMolcas quantum chemistry software</b>. But OpenMolcas is limited to RASSCF and CASPT2 level of theory, that is why I want to interface between both the softwares (both of calling OpenMolcas from columbus and Columbus
from OpenMolcas). </div>
<div><br>
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<div>I downloaded Columbus using: <b>wget</b> <a href="https://urldefense.com/v3/__https://columbus-program-system.gitlab.io/columbus-web/releases/Col7.2_2022-09-23_linux64.ifc_bin.tar.gz__;!!KGKeukY!xDHZY9lud6MjdKeAaC-sQ5olmflWmQdXzgQoqKKtirVJYrBEvRfttWBkKA28piMH08rWhs5zkh80_eZQkxh86z5hCjX2$" target="_blank" moz-do-not-send="true">
https://columbus-program-system.gitlab.io/columbus-web/releases/Col7.2_2022-09-23_linux64.ifc_bin.tar.gz</a></div>
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<div>I followed the columbus documentation but was not able to compile it properly. Can anyone please let me know how to solve this problem</div>
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<div>I did the following:</div>
<div><b>Step 1: </b>Edited the install.config:</div>
<div><img src="cid:part1.N0wXo8b3.VFMrgMVG@lboro.ac.uk" alt="image.png" class="" width="542" height="305"><br>
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<div><b>./install.automatic -p linux64.ifc standard grad parallel<br>
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<div><span style="font-family:georgia,serif"><b><font color="#666666">Thank you !</font></b></span></div>
<div><span style="font-family:georgia,serif"><font color="#666666"><u>
</u></font><b><font color="#666666"><br>
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<div><span style="font-family:georgia,serif"><font color="#666666">Kalpajyoti Dihingia<br>
</font></span></div>
<div><span style="font-family:georgia,serif"><font color="#888888">
<div>Research Scholar,<br>
</div>
<div>Department of Chemistry,</div>
<div>Institute of Science,</div>
<div>Banaras Hindu University, Varanasi-221005</div>
</font></span></div>
<div><span style="font-family:georgia,serif"><font color="#666666">Phone no: 7576867088, 9707836598</font></span></div>
<div><span style="font-family:georgia,serif"><font color="#666666"><br>
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<div><span style="font-family:georgia,serif"><span style="color:rgb(0,0,255)"><img src="https://ci3.googleusercontent.com/mail-sig/AIorK4wmJojwZSEvltXP7H1i_h0YEv6U0Fbyjua75Q3ZEsFhfEHsIE5V7ias_icyETQFdCCNi1p0D1M" moz-do-not-send="true" width="96" height="96"><br>
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<span class="gmail_signature_prefix">-- </span><br>
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<div style="text-align:center"><b><i style="font-family:garamond,serif"><span style="color:rgb(0,0,153)">Rene Felipe Keidel Spada</span><br>
<span style="color:rgb(0,0,153)">Físico por Formação</span>, <span style="color:rgb(0,0,153)">
Humano por Natureza</span><br>
</i></b></div>
<div style="text-align:center"><font face="garamond, serif" color="#000099"><b><i><u>Instituto Tecnológico de Aeronáutica</u></i></b></font></div>
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