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bump default LAMMPS version to stable_29Sep2021 #1176

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Sep 30, 2021
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bump default LAMMPS version to stable_29Sep2021 #1176

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2 changes: 1 addition & 1 deletion doc/install/install-from-source.md
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Expand Up @@ -174,7 +174,7 @@ One may add the following arguments to `cmake`:
| -DCUDA_TOOLKIT_ROOT_DIR=<value> | Path | Detected automatically | The path to the CUDA toolkit directory. |
| -DUSE_ROCM_TOOLKIT=<value> | `TRUE` or `FALSE` | `FALSE` | If `TRUE`, Build GPU support with ROCM toolkit. |
| -DROCM_ROOT=<value> | Path | Detected automatically | The path to the ROCM toolkit directory. |
| -DLAMMPS_VERSION_NUMBER=<value> | Number | `20201029` | Only neccessary for LAMMPS built-in mode. The version number of LAMMPS (yyyymmdd). |
| -DLAMMPS_VERSION_NUMBER=<value> | Number | `20210929` | Only neccessary for LAMMPS built-in mode. The version number of LAMMPS (yyyymmdd). |
| -DLAMMPS_SOURCE_ROOT=<value> | Path | - | Only neccessary for LAMMPS plugin mode. The path to the LAMMPS source code (later than 8Apr2021). If not assigned, the plugin mode will not be enabled. |

If the cmake has executed successfully, then
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18 changes: 9 additions & 9 deletions doc/install/install-lammps.md
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Expand Up @@ -12,12 +12,12 @@ make lammps
DeePMD-kit will generate a module called `USER-DEEPMD` in the `build` directory. If you need low precision version, move `env_low.sh` to `env.sh` in the directory. Now download the LAMMPS code (`29Oct2020` or later), and uncompress it:
```bash
cd /some/workspace
wget https://github.com/lammps/lammps/archive/stable_29Oct2020.tar.gz
tar xf stable_29Oct2020.tar.gz
wget https://github.com/lammps/lammps/archive/stable_29Sep2021.tar.gz
tar xf stable_29Sep2021.tar.gz
```
The source code of LAMMPS is stored in directory `lammps-stable_29Oct2020`. Now go into the LAMMPS code and copy the DeePMD-kit module like this
The source code of LAMMPS is stored in directory `lammps-stable_29Sep2021`. Now go into the LAMMPS code and copy the DeePMD-kit module like this
```bash
cd lammps-stable_29Oct2020/src/
cd lammps-stable_29Sep2021/src/
cp -r $deepmd_source_dir/source/build/USER-DEEPMD .
```
Now build LAMMPS
Expand All @@ -43,13 +43,13 @@ Starting from `8Apr2021`, LAMMPS also provides a plugin mode, allowing one build
Now download the LAMMPS code (`8Apr2021` or later), and uncompress it:
```bash
cd /some/workspace
wget https://github.com/lammps/lammps/archive/patch_30Jul2021.tar.gz
tar xf patch_30Jul2021.tar.gz
wget https://github.com/lammps/lammps/archive/stable_29Sep2021.tar.gz
tar xf stable_29Sep2021.tar.gz
```
The source code of LAMMPS is stored in directory `lammps-patch_30Jul2021`. Now go into the LAMMPS code and create a directory called `build`
The source code of LAMMPS is stored in directory `lammps-stable_29Sep2021`. Now go into the LAMMPS code and create a directory called `build`
```bash
mkdir -p lammps-patch_30Jul2021/build/
cd lammps-patch_30Jul2021/build/
mkdir -p lammps-stable_29Sep2021/build/
cd lammps-stable_29Sep2021/build/
```
Now build LAMMPS. Note that `PLUGIN` and `KSPACE` package must be enabled, and `BUILD_SHARED_LIBS` must be set to `yes`. You can install any other package you want.
```bash
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2 changes: 1 addition & 1 deletion source/install/build_cc.sh
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Expand Up @@ -20,7 +20,7 @@ NPROC=$(nproc --all)
BUILD_TMP_DIR=${SCRIPT_PATH}/../build
mkdir -p ${BUILD_TMP_DIR}
cd ${BUILD_TMP_DIR}
cmake -DCMAKE_INSTALL_PREFIX=${INSTALL_PREFIX} -DINSTALL_TENSORFLOW=TRUE ${CUDA_ARGS} -DLAMMPS_VERSION=patch_30Jul2021 -DUSE_TTM=TRUE ..
cmake -DCMAKE_INSTALL_PREFIX=${INSTALL_PREFIX} -DINSTALL_TENSORFLOW=TRUE ${CUDA_ARGS} -DLAMMPS_VERSION=stable_29Sep2021 -DUSE_TTM=TRUE ..
make -j${NPROC}
make install

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2 changes: 1 addition & 1 deletion source/install/build_lammps.sh
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Expand Up @@ -15,7 +15,7 @@ BUILD_TMP_DIR=${SCRIPT_PATH}/../build_lammps
mkdir -p ${BUILD_TMP_DIR}
cd ${BUILD_TMP_DIR}
# download LAMMMPS
LAMMPS_VERSION=patch_30Jul2021
LAMMPS_VERSION=stable_29Sep2021
if [ ! -d "lammps-${LAMMPS_VERSION}" ]
then
curl -L -o lammps.tar.gz https://github.com/lammps/lammps/archive/refs/tags/${LAMMPS_VERSION}.tar.gz
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4 changes: 2 additions & 2 deletions source/lmp/CMakeLists.txt
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@@ -1,7 +1,7 @@
add_subdirectory(plugin)
if (NOT DEFINED LAMMPS_VERSION_NUMBER)
# set the default to 29 Oct 2020
set(LAMMPS_VERSION_NUMBER 20201029)
# set the default to stable_29Sep2021
set(LAMMPS_VERSION_NUMBER 20210929)
endif()
message(STATUS "LAMMPS version is ${LAMMPS_VERSION_NUMBER}")

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