diff --git a/lib/quip/README b/lib/quip/README index 95f9d48f3a..94039cfa17 100644 --- a/lib/quip/README +++ b/lib/quip/README @@ -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 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 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 @@ -80,4 +86,6 @@ $ make yes-user-quip this to benchmark that the interface is working correctly. - 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.