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more corrections/rewrites/additions for OpenMP, QM/MM and USER-QUIP

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This commit is contained in:
Axel Kohlmeyer
2018-08-10 15:55:32 +02:00
parent f67b198c24
commit bc8939a08b
2 changed files with 36 additions and 18 deletions
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4
cmake/Modules/FindQUIP.cmake
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@ -1,8 +1,8 @@
# - Find quip # - Find quip
# Find the native QUIP libraries. # Find the native QUIP libraries.
# #
# QUIP_LIBRARIES - List of libraries when using fftw3. # QUIP_LIBRARIES - List of libraries of the QUIP package
# QUIP_FOUND - True if fftw3 found. # QUIP_FOUND - True if QUIP library was found.
# #
find_library(QUIP_LIBRARY NAMES quip) find_library(QUIP_LIBRARY NAMES quip)

50
doc/src/Build_extras.txt
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@ -705,9 +705,11 @@ USER-NETCDF package :h4,link(user-netcdf)
-D PKG_USER-NETCDF=on # enable USER-NETCDF package :pre -D PKG_USER-NETCDF=on # enable USER-NETCDF package :pre
This will autodetect the NETCDF library if it is installed on your system at standard locations. This will autodetect the NETCDF library if it is installed on your
Several advanced NETCDF options exist if you need to specify where it was installed. Run with system at standard locations. Several advanced NETCDF options exist,
ccmake to see these options. for example if you need to specify where it was installed. Best use
the ccmake (console) or cmake-gui (graphical) tools to see these
options and set them interactively from their user interfaces.
[Traditional make]: [Traditional make]:
@ -729,8 +731,11 @@ USER-OMP package :h4,link(user-omp)
[Traditional make]: [Traditional make]:
CCFLAGS: add -fopenmp (and -restrict when using Intel compilers) CCFLAGS: add -fopenmp (or -qopenmp -restrict when using Intel compilers on Linux)
LINKFLAGS: add -fopenmp :ul LINKFLAGS: add -fopenmp (or -qopenmp when using Intel compilers on Linux) :ul
For other platforms and compilers, please consult the documentation for the
corresponding compiler.
:line :line
@ -745,12 +750,14 @@ interface that the QM/MM code in LAMMPS is using, so that currently
(Summer 2018) using this feature requires either correcting the (Summer 2018) using this feature requires either correcting the
library interface feature in recent Quantum ESPRESSO releases, or library interface feature in recent Quantum ESPRESSO releases, or
using an outdated version of QE. The last version of Quantum ESPRESSO using an outdated version of QE. The last version of Quantum ESPRESSO
known to work with this QM/MM interface in LAMMPS was version 5.4 known to work with this QM/MM interface in LAMMPS was version 5.4.1
from 2016. from 2016.
[CMake build]: [CMake build]:
TODO: how to do this? The CMake build system currently does not support building the
full, QM/MM capable hybrid executable of LAMMPS and QE called
pwqmmm.x. Please use the traditional make procedure.
[Traditional make]: [Traditional make]:
@ -775,7 +782,10 @@ for your system, which should define an EXTRAMAKE variable to specify
a corresponding Makefile.lammps.machine file. a corresponding Makefile.lammps.machine file.
You can then install/un-install the package and build LAMMPS in the You can then install/un-install the package and build LAMMPS in the
usual manner: usual manner. After completing the LAMMPS build and compiling Quantum
ESPRESSO with external library support, you can go back to the lib/qmmm
folder and follow the instructions on the README file to build the
combined LAMMPS/QE QM/MM executable, pwqmmm.x in the lib/qmmm folder.
:line :line
@ -783,19 +793,27 @@ USER-QUIP package :h4,link(user-quip)
[CMake build]: [CMake build]:
TODO: how to do this? -D PKG_USER-QUIP=on # enable USER-QUIP package
-D QUIP_LIBRARIES=/path/to/libquip.a # set the location of the quip library :pre
This will include the USER-QUIP package and tell the build system where
to find the quip library. You have to first follow the steps to compile
and install the QUIP library in the same was as for the traditional
make build process (see below).
[Traditional make]: [Traditional make]:
Note that to follow these steps to compile and link to the QUIP Note that to follow these steps to compile and link to the QUIP
library, you must first download and build QUIP on your systems. It library, you must first download and build QUIP on your systems. It
can be obtained from GitHub. See step 1 and step 1.1 in the can be obtained from GitHub. For support of GAP potentials, additional
lib/quip/README file for details on how to do this. Note that it files, with specific licensing conditions need to be downloaded and
requires setting two environment variables, QUIP_ROOT and QUIP_ARCH, configured. See step 1 and step 1.1 in the lib/quip/README file for
which will be accessed by the lib/quip/Makefile.lammps file which is details on how to do this. Note that it requires setting two
used when you compile and link LAMMPS with this package. You should environment variables, QUIP_ROOT and QUIP_ARCH, which will be accessed
only need to edit this file if the LAMMPS build can not use its by the lib/quip/Makefile.lammps file which is used when you compile and
settings to successfully build on your system. link LAMMPS with this package. You should only need to edit this file
if the LAMMPS build can not use its settings to successfully build on
your system.
:line :line