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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14775 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2016-03-22 13:43:01 +00:00
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lib/quip/README
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@ -40,6 +40,12 @@ directory, build/${QUIP_ARCH}, and all the building will happen
there. First it will ask you some questions about where you keep there. First it will ask you some questions about where you keep
libraries and other stuff. libraries and other stuff.
Please note: if you are building QUIP to link it to LAMMPS, the serial version
of QUIP must be compiled. For example, QUIP_ARCH may be:
darwin_x86_64_gfortran
linux_x86_64_gfortran
linux_x86_64_ifort_icc etc.
If you don't use something it is asking for, just leave it blank. NB If you don't use something it is asking for, just leave it blank. NB
make sure to answer `y' to `Do you want to compile with GAP prediction make sure to answer `y' to `Do you want to compile with GAP prediction
support ? [y/n]'. The answers will be stored in Makefile.inc in the support ? [y/n]'. The answers will be stored in Makefile.inc in the
@ -80,4 +86,6 @@ $ make yes-user-quip
this to benchmark that the interface is working correctly. this to benchmark that the interface is working correctly.
- a set of input files to demonstrate how GAP potentials are specified - a set of input files to demonstrate how GAP potentials are specified
in a LAMMPS input file to run a short MD. in a LAMMPS input file to run a short MD. The GAP parameter file
gap_example.xml is intended for TESTING purposes only. Potentials can be
downloaded from http://www.libatoms.org or obtained from the authors of QUIP.