#! /bin/bash ## All of the following installations are supposed to be installed in automated mode without the need for manual intervention. #4 ### install pgi compilers, see https://www.pgroup.com/doc/pgiinstall174.pdf or https://www.pgroup.com/resources/docs/18.7/x86/pgi-install-guide/index.htm cd /share/apps/configrepo; wget http://comsics.usm.my/tlyoon/configrepo/howto/customise_centos/inst_pgi.txt chmod +x inst_pgi.txt ./inst_pgi.txt #5 ### Install quantum esspresso GPU version (based on qe-6.1). It requires cuda-9.2. cuda-9.0 or cuda-10.0 won't work. cd /share/apps/configrepo; wget http://comsics.usm.my/tlyoon/configrepo/howto/customise_centos/qe/qe-6.1-gpu/inst_qe-6.1-gpu chmod +x inst_qe-6.1-gpu ./inst_qe-6.1-gpu #6 ## install openmpi using intel compilers, assuming intel compilers have been successfully installed and sourced sh auto_source_ilXE.sh cd /share/apps/configrepo wget http://comsics.usm.my/tlyoon/configrepo/howto/customise_centos/openmpi/inst_openmpi_3.1.2i.txt chmod +x inst_openmpi_3.1.2i.txt ./inst_openmpi_3.1.2i.txt #7 ### yummed installation of lapack and blas lib development yum install -y lapack.x86_64 lapack-devel.x86_64 lapack-static.x86_64 lapack64.x86_64 lapack64-devel.x86_64 lapack64-static.x86_64 #8 ### Install qe-6.3 (using intel compiler) cd /share/apps/configrepo; wget http://comsics.usm.my/tlyoon/configrepo/howto/customise_centos/qe/inst_qe.6.3.txt #9 ## Install gaussian 09 cd /share/apps/configrepo; wget http://comsics.usm.my/tlyoon/configrepo/howto/customise_centos/gaussian/inst_g09; chmod +x; inst_g09./inst_g09 #10 ## Install fftw3 intel version cd /share/apps/configrepo; wget http://comsics.usm.my/tlyoon/configrepo/howto/customise_centos/fftw/inst_fftw334_intel; sh inst_fftw334_intel #11 ## Install lammps using intel compilers cd /share/apps/configrepo; wget http://comsics.usm.my/tlyoon/configrepo/howto/customise_centos/inst_lammps_31Mar17_intel.txt ; sh inst_lammps_31Mar17_intel.txt #12 ### Install ASE #16 ## Install ptmbhga cd /share/apps/configrepo; wget https://staffusm-my.sharepoint.com/personal/tlyoon_usm_my/Documents/Downloads/ptmbhga_v2.1.tar ; mv ptmbhga_v2.1.tar ../ ; mkdir ptmbhga ; cd ptmbhga; mv ../ptmbhga_v2.1.tar . ; tar -zxvf ptmbhga_v2.1.tgz ; cd template; ./config.make; cd ../VER2.1/; make #17 ## Install pev6.0 ## Note that pev6.0 is equivalent to p0 ### cd /share/apps; scp root@comsics.usm.my:/share/apps/pe/VER6.0.tar.gz . ; mkdir pe; cd pe; mv ../VER6.0.tar.gz . ; tar -zxvf VER6.0.tar.gz; cd VER6.0/ ; make -f Makefile.centos7 ; ln -s /share/apps/pe/VER6.0/pev6.0 /share/apps/local/bin ; ./config.make ## Install pg9v6.0.2 mkdir /share/apps/pe ; cd /share/apps/pe ; scp -r comsics.usm.my:/share/apps/pe/pg9v6.0.2.SN_CENTOS.tar.gz . ; tar -zxvf pg9v6.0.2.SN_CENTOS.tar.gz ; #11 ## Install plmpv6.0.1 ## First, create the directory /share/apps/mylammps/potentials, in which all potential files from lammps are copied there. mkdir /share/apps/mylammps/; ln -s /share/apps/lammps-31Mar17/potentials /share/apps/mylammps/ ; cd /share/apps/pe ; scp comsics.usm.my:/share/apps/pe/plmpv6.0.1.tar.gz . ; tar -xzvf plmpv6.0.1.tar.gz #12 ## Install dftb+ (version 1.3.0) cd /share/apps/configrepo; wget http://comsics.usm.my/tlyoon/configrepo/howto/customise_centos/inst_dftb+; sh inst_dftb+ #13 ## Install template_pd+v6.0.1 cd /share/apps/configrepo; wget http://comsics.usm.my/tlyoon/configrepo/howto/customise_centos/inst_template_pd+v6.0.1; sh inst_template_pd+v6.0.1 #14 ## Install p0 (original ptmbhga without USM cut & splice, equivalent to pev6.0) cd /share/apps; scp root@comsics.usm.my:/share/apps/configrepo/p0.tar.gz . ; tar -zxvf p0.tar.gz; cd p0/ ; make -f Makefile ; ln -s /share/apps/p0/p0 /share/apps/local/bin ; ./config.make #15 ## Install p1 (ptmbhga USM cut & splice) cd /share/apps; scp root@comsics.usm.my:/share/apps/configrepo/p1.tar.gz . ; tar -zxvf p1.tar.gz; cd p1/ ; make -f Makefile ; ln -s /share/apps/p1/p1 /share/apps/local/bin; ./config.make #16 Install template_p1d+ cd /share/apps; scp -r root@comsics.usm.my:/share/apps/template_p1d+ . #17 Install p2 (ptmbhga USM cut & splice, by default it is to be used by Gaussian 09 to implement EMBH. p2 is equivalent to EMBH); Based on /home/mhlian/embh_amended_from_tw_mbh/EMBH/EMBH@comsics cd /share/apps; scp -r root@comsics.usm.my:/share/apps/p2 . ; cd p2/ ; make clean; make -f Makefile ; ln -s /share/apps/p2/p2 /share/apps/local/bin; ./config.make #18 Install template_p2g (it uses p2 as global optimizer.) cd /share/apps; scp -r root@comsics.usm.my:/share/apps/template_p2g . #19. Install netcdf version 4.3.2 cd /share/apps/configrepo; wget http://comsics.usm.my/tlyoon/configrepo/howto/customise_centos/inst_netcdf_4.3.2; sh inst_netcdf_4.3.2 # yum -y install netcdf.x86_64 #20. Install abinit 7.6.4 cd /share/apps/configrepo; wget http://comsics.usm.my/tlyoon/configrepo/howto/customise_centos/inst_abinit_7.6.4; sh inst_abinit_7.6.4 #21. Install wien2k 14.2 cd /share/apps/configrepo; wget http://comsics.usm.my/tlyoon/configrepo/howto/customise_centos/inst_wien2k_14.2_intel; sh inst_wien2k_14.2_intel