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@edoapra
edoapra committed Nov 13, 2020
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40 changes: 20 additions & 20 deletions nwchem-66.sockets/Dockerfile
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Expand Up @@ -39,27 +39,27 @@ ENV NWCHEM_TOP="/home/nwchem/nwchem-6.6" \
CHARMM_S=${NWCHEM_TOP}/src/data/charmm_s/ \
CHARMM_X=${NWCHEM_TOP}/src/data/charmm_x/
#ENV ELPA="-I/usr/lib64/gfortran/modules/openmpi -L/usr/lib64/openmpi/lib -lelpa"
RUN curl -SL http://www.nwchem-sw.org/images/Nwchem-6.6.revision27746-srconly.2015-10-20.tar.bz2 | tar -jxf - \
RUN curl -SL https://nwchemgit.github.io/images/Nwchem-6.6.revision27746-srconly.2015-10-20.tar.bz2 | tar -jxf - \
&& cd nwchem-6.6 \
&& curl -SL http://www.nwchem-sw.org/images/Tools_lib64.patch.gz | gzip -d | patch -p0 \
&& curl -SL http://www.nwchem-sw.org/images/Config_libs66.patch.gz | gzip -d | patch -p0 \
&& curl -SL http://www.nwchem-sw.org/images/Cosmo_meminit.patch.gz | gzip -d | patch -p0 \
&& curl -SL http://www.nwchem-sw.org/images/Sym_abelian.patch.gz | gzip -d | patch -p0 \
&& curl -SL http://www.nwchem-sw.org/images/Xccvs98.patch.gz | gzip -d | patch -p0 \
&& curl -SL http://www.nwchem-sw.org/images/Dplot_tolrho.patch.gz | gzip -d | patch -p0 \
&& curl -SL http://www.nwchem-sw.org/images/Driver_smalleig.patch.gz | gzip -d | patch -p0 \
&& curl -SL http://www.nwchem-sw.org/images/Ga_argv.patch.gz | gzip -d | patch -p0 \
&& curl -SL http://www.nwchem-sw.org/images/Raman_displ.patch.gz | gzip -d | patch -p0 \
&& curl -SL http://www.nwchem-sw.org/images/Ga_defs.patch.gz | gzip -d | patch -p0 \
&& curl -SL http://www.nwchem-sw.org/images/Zgesvd.patch.gz | gzip -d | patch -p0 \
&& curl -SL http://www.nwchem-sw.org/images/Cosmo_dftprint.patch.gz | gzip -d | patch -p0 \
&& curl -SL http://www.nwchem-sw.org/images/Txs_gcc6.patch.gz | gzip -d | patch -p0 \
&& curl -SL http://www.nwchem-sw.org/images/Gcc6_optfix.patch.gz | gzip -d | patch -p0 \
&& curl -SL http://www.nwchem-sw.org/images/Util_gnumakefile.patch.gz | gzip -d | patch -p0 \
&& curl -SL http://www.nwchem-sw.org/images/Util_getppn.patch.gz | gzip -d | patch -p0 \
&& curl -SL http://www.nwchem-sw.org/images/Gcc6_macs_optfix.patch.gz | gzip -d | patch -p0 \
&& curl -SL http://www.nwchem-sw.org/images/Notdir_fc.patch.gz | gzip -d | patch -p0 \
&& curl -SL http://www.nwchem-sw.org/images/Xatom_vdw.patch.gz | gzip -d | patch -p0 \
&& curl -SL https://nwchemgit.github.io/images/Tools_lib64.patch.gz | gzip -d | patch -p0 \
&& curl -SL https://nwchemgit.github.io/images/Config_libs66.patch.gz | gzip -d | patch -p0 \
&& curl -SL https://nwchemgit.github.io/images/Cosmo_meminit.patch.gz | gzip -d | patch -p0 \
&& curl -SL https://nwchemgit.github.io/images/Sym_abelian.patch.gz | gzip -d | patch -p0 \
&& curl -SL https://nwchemgit.github.io/images/Xccvs98.patch.gz | gzip -d | patch -p0 \
&& curl -SL https://nwchemgit.github.io/images/Dplot_tolrho.patch.gz | gzip -d | patch -p0 \
&& curl -SL https://nwchemgit.github.io/images/Driver_smalleig.patch.gz | gzip -d | patch -p0 \
&& curl -SL https://nwchemgit.github.io/images/Ga_argv.patch.gz | gzip -d | patch -p0 \
&& curl -SL https://nwchemgit.github.io/images/Raman_displ.patch.gz | gzip -d | patch -p0 \
&& curl -SL https://nwchemgit.github.io/images/Ga_defs.patch.gz | gzip -d | patch -p0 \
&& curl -SL https://nwchemgit.github.io/images/Zgesvd.patch.gz | gzip -d | patch -p0 \
&& curl -SL https://nwchemgit.github.io/images/Cosmo_dftprint.patch.gz | gzip -d | patch -p0 \
&& curl -SL https://nwchemgit.github.io/images/Txs_gcc6.patch.gz | gzip -d | patch -p0 \
&& curl -SL https://nwchemgit.github.io/images/Gcc6_optfix.patch.gz | gzip -d | patch -p0 \
&& curl -SL https://nwchemgit.github.io/images/Util_gnumakefile.patch.gz | gzip -d | patch -p0 \
&& curl -SL https://nwchemgit.github.io/images/Util_getppn.patch.gz | gzip -d | patch -p0 \
&& curl -SL https://nwchemgit.github.io/images/Gcc6_macs_optfix.patch.gz | gzip -d | patch -p0 \
&& curl -SL https://nwchemgit.github.io/images/Notdir_fc.patch.gz | gzip -d | patch -p0 \
&& curl -SL https://nwchemgit.github.io/images/Xatom_vdw.patch.gz | gzip -d | patch -p0 \
&& cd src \
&& make clean && make nwchem_config && make 64_to_32;make -j3 \
&& rm -rf tce tools nwdft NWints geom symmetry util nwxc ddscf lapack blas rism argos peigs rmdft gradients symmetry property smd lucia dplot propery hessian ccsd mp2_grad moints cafe analyz dimqm /home/nwchem/nwchem-6.6/lib
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2 changes: 1 addition & 1 deletion nwchem-dev.dftquick.mpipr/README.md
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Expand Up @@ -3,7 +3,7 @@ Docker build of the current NWChem trunk

Based on earlier work by Vladimir Konjkov <[email protected]>

http://www.nwchem-sw.org/index.php/Special:AWCforum/st/id2181
https://nwchemgit.github.io/Special_AWCforum/st/id2181

Copy the Dockerfile to a local directory and create the image with the command

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2 changes: 1 addition & 1 deletion nwchem-dev.dftquick.nersc.ifort/Dockerfile
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Expand Up @@ -20,7 +20,7 @@ ENV MKLROOT=$INTELROOT/linux/mkl \
I_MPI_ROOT=$INTELROOT/linux/mpi \
ARMCI_NETWORK=MPI-PT NWCHEM_TOP=/usr/local/src/nwchem \
NWCHEM_TARGET=LINUX64 \
NWCHEM_MODULES="nwdft driver stepper" \
NWCHEM_MODULES="nwdft driver stepper property" \
BLASOPT=-L$MKLROOT/lib/intel64\ -lmkl_intel_ilp64\ -lmkl_sequential\ -lmkl_core\ -lpthread\ -lm\ -ldl \
BLAS_SIZE=8 \
SCALAPACK=-L$MKLROOT/lib/intel64\ -lmkl_scalapack_ilp64\ -lmkl_intel_ilp64\ -lmkl_sequential\ -lmkl_core\ -lmkl_blacs_intelmpi_ilp64\ -lpthread\ -lm\ -ldl \
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2 changes: 1 addition & 1 deletion nwchem-dev.dftquick/README.md
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@@ -1,7 +1,7 @@

Based on earlier work by Vladimir Konjkov <[email protected]>

http://www.nwchem-sw.org/index.php/Special:AWCforum/st/id2181
https://nwchemgit.github.io/Special_AWCforum/st/id2181

Copy the Dockerfile to a local directory and create the image with the command

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2 changes: 1 addition & 1 deletion nwchem-dev/README.md
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Expand Up @@ -4,7 +4,7 @@ Docker build of the current NWChem trunk

Based on earlier work by Vladimir Konjkov [email protected]

http://www.nwchem-sw.org/index.php/Special:AWCforum/st/id2181
https://nwchemgit.github.io/Special_AWCforum/st/id2181

INSTRUCTIONS

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40 changes: 20 additions & 20 deletions nwchem66.xenial/Dockerfile
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Expand Up @@ -54,27 +54,27 @@ ENV USE_MPI=y
#ENV USE_MPIF4=y
#ENV MRCC_METHODS=y

RUN curl -SL http://www.nwchem-sw.org/images/Nwchem-6.6.revision27746-srconly.2015-10-20.tar.bz2 | tar -jxf - \
RUN curl -SL https://nwchemgit.github.io/images/Nwchem-6.6.revision27746-srconly.2015-10-20.tar.bz2 | tar -jxf - \
&& cd nwchem-6.6 \
&& curl -SL http://www.nwchem-sw.org/images/Tools_lib64.patch.gz | gzip -d | patch -p0 \
&& curl -SL http://www.nwchem-sw.org/images/Config_libs66.patch.gz | gzip -d | patch -p0 \
&& curl -SL http://www.nwchem-sw.org/images/Cosmo_meminit.patch.gz | gzip -d | patch -p0 \
&& curl -SL http://www.nwchem-sw.org/images/Sym_abelian.patch.gz | gzip -d | patch -p0 \
&& curl -SL http://www.nwchem-sw.org/images/Xccvs98.patch.gz | gzip -d | patch -p0 \
&& curl -SL http://www.nwchem-sw.org/images/Dplot_tolrho.patch.gz | gzip -d | patch -p0 \
&& curl -SL http://www.nwchem-sw.org/images/Driver_smalleig.patch.gz | gzip -d | patch -p0 \
&& curl -SL http://www.nwchem-sw.org/images/Ga_argv.patch.gz | gzip -d | patch -p0 \
&& curl -SL http://www.nwchem-sw.org/images/Raman_displ.patch.gz | gzip -d | patch -p0 \
&& curl -SL http://www.nwchem-sw.org/images/Ga_defs.patch.gz | gzip -d | patch -p0 \
&& curl -SL http://www.nwchem-sw.org/images/Zgesvd.patch.gz | gzip -d | patch -p0 \
&& curl -SL http://www.nwchem-sw.org/images/Cosmo_dftprint.patch.gz | gzip -d | patch -p0 \
&& curl -SL http://www.nwchem-sw.org/images/Txs_gcc6.patch.gz | gzip -d | patch -p0 \
&& curl -SL http://www.nwchem-sw.org/images/Gcc6_optfix.patch.gz | gzip -d | patch -p0 \
&& curl -SL http://www.nwchem-sw.org/images/Util_gnumakefile.patch.gz | gzip -d | patch -p0 \
&& curl -SL http://www.nwchem-sw.org/images/Util_getppn.patch.gz | gzip -d | patch -p0 \
&& curl -SL http://www.nwchem-sw.org/images/Gcc6_macs_optfix.patch.gz | gzip -d | patch -p0 \
&& curl -SL http://www.nwchem-sw.org/images/Notdir_fc.patch.gz | gzip -d | patch -p0 \
&& curl -SL http://www.nwchem-sw.org/images/Xatom_vdw.patch.gz | gzip -d | patch -p0 \
&& curl -SL https://nwchemgit.github.io/images/Tools_lib64.patch.gz | gzip -d | patch -p0 \
&& curl -SL https://nwchemgit.github.io/images/Config_libs66.patch.gz | gzip -d | patch -p0 \
&& curl -SL https://nwchemgit.github.io/images/Cosmo_meminit.patch.gz | gzip -d | patch -p0 \
&& curl -SL https://nwchemgit.github.io/images/Sym_abelian.patch.gz | gzip -d | patch -p0 \
&& curl -SL https://nwchemgit.github.io/images/Xccvs98.patch.gz | gzip -d | patch -p0 \
&& curl -SL https://nwchemgit.github.io/images/Dplot_tolrho.patch.gz | gzip -d | patch -p0 \
&& curl -SL https://nwchemgit.github.io/images/Driver_smalleig.patch.gz | gzip -d | patch -p0 \
&& curl -SL https://nwchemgit.github.io/images/Ga_argv.patch.gz | gzip -d | patch -p0 \
&& curl -SL https://nwchemgit.github.io/images/Raman_displ.patch.gz | gzip -d | patch -p0 \
&& curl -SL https://nwchemgit.github.io/images/Ga_defs.patch.gz | gzip -d | patch -p0 \
&& curl -SL https://nwchemgit.github.io/images/Zgesvd.patch.gz | gzip -d | patch -p0 \
&& curl -SL https://nwchemgit.github.io/images/Cosmo_dftprint.patch.gz | gzip -d | patch -p0 \
&& curl -SL https://nwchemgit.github.io/images/Txs_gcc6.patch.gz | gzip -d | patch -p0 \
&& curl -SL https://nwchemgit.github.io/images/Gcc6_optfix.patch.gz | gzip -d | patch -p0 \
&& curl -SL https://nwchemgit.github.io/images/Util_gnumakefile.patch.gz | gzip -d | patch -p0 \
&& curl -SL https://nwchemgit.github.io/images/Util_getppn.patch.gz | gzip -d | patch -p0 \
&& curl -SL https://nwchemgit.github.io/images/Gcc6_macs_optfix.patch.gz | gzip -d | patch -p0 \
&& curl -SL https://nwchemgit.github.io/images/Notdir_fc.patch.gz | gzip -d | patch -p0 \
&& curl -SL https://nwchemgit.github.io/images/Xatom_vdw.patch.gz | gzip -d | patch -p0 \
&& cd src \
&& make clean && make nwchem_config && make 64_to_32;make -j3 \
&& rm -rf tce tools nwdft NWints geom symmetry util nwxc ddscf lapack blas rism argos peigs rmdft gradients symmetry property smd lucia dplot propery hessian ccsd mp2_grad moints cafe analyz dimqm $MYHOME/nwchem-6.6/lib
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