mirror of https://gitlab.com/QEF/q-e.git
83 lines
3.3 KiB
Plaintext
83 lines
3.3 KiB
Plaintext
Installation is a three-step procedure:
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1) select the appropriate template for machine-dependent settings
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2) edit the file "make.sys" to adapt to your local configuration
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(typically library location)
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3) compile what you need
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------------------------------------------------------------------------
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First step : machine-dependent setting
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------------------------------------------------------------------------
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From the root directory (the one where this file is), give the command:
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./configure "your-system"
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"./configure" with no argument will yield a list of valid arguments.
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Select one of the following as "your-system" :
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ibmsp : IBM SP2/3/4, IBM compiler
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t3e : Cray T3E, Cray compiler
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origin : SGI Origin 2000/3000, SGI compiler
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sunmpi : Sun parallel machines, Sun compiler
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alphaMPI: HP-Compaq alpha parallel machines, HP-Compaq compiler
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beowulf : Linux Beowulf (PC cluster), Portland compiler
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beo_ifc : As above, Intel compiler
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alpha : HP-Compaq alpha workstations, HP-Compaq compiler
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ibm : IBM RS6000 workstations, IBM compiler
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irix : SGI workstations, SGI compiler
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pc_abs : Linux PCs, Absoft compiler
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pc_pgi : Linux PCs, Portland compiler
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pc_ifc : Linux PCs, Intel compiler
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pc_lahey: Linux PCs, Lahey compiler
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sun : Sun workstations, Sun compiler
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sxcross : NEC SX-6, cross-compilation
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fujitsu : Fujitsu vector machines, Fujitsu compiler
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hitachi : Hitachi SR8000
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This will generate dependencies and produce a file "make.sys"
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in the root directory.
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------------------------------------------------------------------------
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Second step : adapt to local configuration
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------------------------------------------------------------------------
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Edit file "make.sys" and adapt it to your local configuration.
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In most cases you will need just to specify the name and location
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of libraries. If you have access to highly optimized libraries,
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you may want to use them.
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------------------------------------------------------------------------
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Third step : compile
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------------------------------------------------------------------------
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make gives a list of possible commands.
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make pw produces PW/pw.x (electronic and ionic optimization)
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and PW/memory.x (memory estimator and test of input file)
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make ph produces PH/ph.x (phonons)
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make pp produces PP/pp.x and other postprocessing codes
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make d3 produces D3/d3.x (third-order energy derivatives)
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make gamma produces Gamma/pwg.x and Gamma/phcg.x
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(Gamma-only versions of pw.x and ph.x)
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make upf produces utilities for pseudopotential conversion in upftools/
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make tools produces miscellaneous tools for data analysis, in pwtools/
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make fpmd produces FPMD/par2.x code for Car-Parrinello MD
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make cp produces CPV/cp.x code for Car-Parrinello MD
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(works with ultrasoft pseudopotentials)
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make links creates links to all executables in bin/
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(required to run the examples)
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PLEASE NOTE: if you change compilation or precompilation options after
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the first compilation, give command "make clean" and recompile everything,
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unless you now exactly which routines are affected by compilation or
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precompilation options and how to force their recompilation.
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------------------------------------------------------------------------
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More details on installation of PWscf can be found in the "Installation"
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section of the PWscf manual, on-line at http://www.pwscf.org
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