2017-10-03 7:58 GMT-06:00 Sudeep Maheshwari <[email protected]>: > Dear Christoph > > Thanks a lot for your reply and hints > I was able to build VOTCA successfully > I used sqlite3 because i want to perform ctp and xtp calculations > I have one more question, for running the ibi_lammps example in > csg_tutorials/spce > I am trying to supply the location of my lammps executable in the > settings.xml but i think i am making a mistake there > I want to use the lmp_mpi executable to run my jobs in parallel > > I am writing it like this > <!-- general options for inverse script --> > <inverse> > <!-- 300*0.00831451 lammps units --> > <kBT>2.49435</kBT> > <!-- use lammps as simulation program --> > > <program>/home/smaheshwari/lammpspimd/lammps-17Nov16/src/lmp_mpi</program> The program is still "lammps". Program has to be "gromacs", "lammps" or something like that.
> <!-- lammps specific options --> > <lammps> You need to add <command>/home/smaheshwari/lammpspimd/lammps-17Nov16/src/lmp_mpi</command> in the <lammps> block here, see Section 10.4 (pg 55) of <http://votca.github.io/doxygen/manual.pdf> Christoph > <!-- lammps script to run !--> > <script>spce.in</script> > <!-- topology to be used by csg_stat !--> > <topol>topol.xml</topol> > <!-- traj file created by lammps !--> > <traj>traj.dump</traj> > </lammps> > > > Could you please point out what is the mistake that i am making > > sincerely > sudeep > > On Monday, October 2, 2017 at 7:13:17 PM UTC+2, Christoph Junghans wrote: >> >> 2017-10-02 4:08 GMT-06:00 Sudeep Maheshwari <[email protected]>: >> > I found the web page showing the commands to force search locations, i >> > am >> > able to include commands for the location of SQLITE but the GROMACS is >> > installed as a module which works when i load it using "module load >> > gromacs" >> > on the cluster. >> > Also after even after specifying the locations for the directory of >> > sqlite, >> > the program is not able to detect it and shuts out with the error of No >> > package sqlite3 found. >> > >> > Could you please suggest me some solution of both of these problems >> > I am using the command ./build.sh --prefix ~/votca --dev >> > -DSQLITE_INCLUDE_DIR=/home/smaheshwari/bin/include >> > -DSQLITE_LIBRARY=/home/smaheshwari/bin/lib -DWITH_GMX=OFF tools csg kmc >> > moo >> > ctp ctp-tutorials ctp-manual >> If don't need ctp, you also don't need sqlite3 as well and can disable >> it with the "-DWITH_SQLITE3=OFF" option, csg works without sqlite3. >> >> If you need ctp, you will need to add >> -DSQLITE3_INCLUDE_DIR="/home/smaheshwari/bin/include" and >> -DSQLITE3_LIBRARY="/home/smaheshwari/bin/lib/libsqlite3.so" >> Please note, that we are requiring sqlite3 for ctp and hence both >> variables are called SQLITE3 (note the "3"), and cmake wants >> SQLITE3_LIBRARY to be that path to the library, incl. the library name >> itself. >> >> You can use cmake-gui to see all variables: >> $ export CMAKE=cmake-gui >> $ ./build.sh --prefix ~/votca --dev .... >> >> For more hints see: https://github.com/votca/csg/wiki/Installing >> >> Christoph >> > >> > sudeep >> > >> > >> > On Monday, October 2, 2017 at 11:06:23 AM UTC+2, Sudeep Maheshwari >> > wrote: >> >> >> >> Thanks a lot for the reply christoph >> >> >> >> I am facing some more problem in compiling VOTCA, as compiling without >> >> sqlite3 is not working and i figured out that i might need gromacs >> >> somewhere >> >> down the line >> >> >> >> Could you please tell me how to force search location for gromacs and >> >> sqlite3 while building votca. >> >> >> >> I was trying the following command but now i want to specify location >> >> of >> >> gromacs and sqlite3 while building >> >> ./build.sh --prefix ~/votca --dev -DWITH_GMX=OFF tools csg kmc moo ctp >> >> ctp-tutorials ctp-manual >> >> >> >> cheers >> >> sudeep >> >> >> >> On Friday, September 29, 2017 at 11:04:49 PM UTC+2, Christoph Junghans >> >> wrote: >> >>> >> >>> Sudeep, >> >>> >> >>> >> >>> >> >>> 2017-09-29 9:02 GMT-06:00 Sudeep Maheshwari <[email protected]>: >> >>> > Hello All >> >>> > >> >>> > I am new to installing and using VOTCA. We dont use Gromacs in our >> >>> > group and >> >>> > i have to make VOTCA work with LAMMPS. >> >>> > Could someone please point out how to use build.sh to make Votca on >> >>> > my >> >>> > computer with LAMMPS as the MD software and not Gromacs. >> >>> You can compile VOTCA with -DWITH_GMX=OFF to disable the gromacs >> >>> backend. >> >>> >> >>> > Any hint in this direction would be very valuable. Also if someone >> >>> > could >> >>> > comment on how good does LAMMPS work with VOTCA would be nice. >> >>> There are a couple of tutorials using LAMMPS in csg-tutorials: >> >>> $ ls -d */*lammps* >> >>> spce/ibi_lammps spce/realtime_lammps spce/re_lammps >> >>> >> >>> And searching the mailing also has some help on LAMMPS: >> >>> >> >>> >> >>> <https://groups.google.com/forum/#!searchin/votca/lammps%7Csort:relevance> >> >>> there are even a version of the propane/ibi tutorial for LAMMPS: >> >>> <https://groups.google.com/d/msg/votca/FeFw9xYgU6k/aQoDwIqGwaoJ> >> >>> >> >>> If you need something specific just ask! >> >>> >> >>> Christoph >> >>> > >> >>> > cheers >> >>> > sudeep >> >>> > >> >>> > -- >> >>> > You received this message because you are subscribed to the Google >> >>> > Groups >> >>> > "votca" group. >> >>> > To unsubscribe from this group and stop receiving emails from it, >> >>> > send >> >>> > an >> >>> > email to [email protected]. >> >>> > To post to this group, send email to [email protected]. >> >>> > Visit this group at https://groups.google.com/group/votca. >> >>> > For more options, visit https://groups.google.com/d/optout. >> >>> >> >>> >> >>> >> >>> -- >> >>> Christoph Junghans >> >>> Web: http://www.compphys.de >> > >> > -- >> > You received this message because you are subscribed to the Google >> > Groups >> > "votca" group. >> > To unsubscribe from this group and stop receiving emails from it, send >> > an >> > email to [email protected]. >> > To post to this group, send email to [email protected]. >> > Visit this group at https://groups.google.com/group/votca. >> > For more options, visit https://groups.google.com/d/optout. >> >> >> >> -- >> Christoph Junghans >> Web: http://www.compphys.de > > -- > You received this message because you are subscribed to the Google Groups > "votca" group. > To unsubscribe from this group and stop receiving emails from it, send an > email to [email protected]. > To post to this group, send email to [email protected]. > Visit this group at https://groups.google.com/group/votca. > For more options, visit https://groups.google.com/d/optout. -- Christoph Junghans Web: http://www.compphys.de -- You received this message because you are subscribed to the Google Groups "votca" group. To unsubscribe from this group and stop receiving emails from it, send an email to [email protected]. To post to this group, send email to [email protected]. Visit this group at https://groups.google.com/group/votca. For more options, visit https://groups.google.com/d/optout.
