Compiling on SCARF (gcc/FOSS)

Compilation using gcc/FOSS is, as of v0.7.3, the recommended way to build Dissolve on SCARF.

Batch scripts to build Dissolve on SCARF (or other SLURM-based clusters) are available in the scripts/ directory.

1. Request Interactive Resources

Don’t compile Dissolve on the login nodes of SCARF. Instead, use the queue and request an interactive session:

srun -p devel --pty /bin/bash

2. Load Required Modules

Dissolve needs a compiler with C++17 support, which in FOSS (as of February 2021) is gcc 9.3.0, and also a relatively recent CMake:

module load foss
module load CMake/3.16.4-GCCcore-9.3.0

3. Install Conan

Conan is not installed on SCARF, so you must install a user-space copy of it in order to get some of Dissolve’s development prerequisites:

pip3 install --user conan

Copy and paste the following into your .conan/profiles/default (create this file if it doesn’t exist):

[settings]
arch=x86_64
arch_build=x86_64
build_type=Release
compiler=gcc
compiler.libcxx=libstdc++11
compiler.version=9
os=Linux
os_build=Linux

4. Retrieve ANTLR4

Both parts of ANTLR4 - the Java tool and runtime library - must be manually dealt with, but this is not too onerous. The Java tool can be downloaded to your Dissolve build directory with wget. At time of writing, the current version of ANTLR is 4.8:

wget https://www.antlr.org/download/antlr-4.8-complete.jar

The runtime library can be built as part of the main Dissolve build (see next step). Download the source zipfile to the build directory as well (this is not usually necessary, but there appear to be some network issues when retrieving the source via the external project mechanism):

wget https://www.antlr.org/download/antlr4-cpp-runtime-4.8-source.zip

We’ll use the BUILD_ANTLR_ZIPFILE option to specify that we want to use this local archive instead of downloading it.

5. Configure and Build

First we install prerequisites via conan. In your Dissolve build directory, run:

conan install ..

For Dissolve version 0.7.X or below, configure the build with the following cmake command:

cmake .. -DCMAKE_CXX_FLAGS:string="-std=c++17" -DPARALLEL:bool=true -DBUILD_ANTLR_RUNTIME:bool=true -DANTLR_EXECUTABLE:path=`pwd`/antlr-4.8-complete.jar -DBUILD_ANTLR_ZIPFILE:path=`pwd`/antlr4-cpp-runtime-4.8-source.zip

For version 0.8.X, run this command instead:

cmake .. -DCMAKE_CXX_FLAGS:string="-std=c++17" -DBUILD_ANTLR_RUNTIME:bool=true -DANTLR_EXECUTABLE:path=`pwd`/antlr-4.8-complete.jar -DBUILD_ANTLR_ZIPFILE:path=`pwd`/antlr4-cpp-runtime-4.8-source.zip

Note that the CMAKE_CXX_FLAGS must be explicitly set to force the use of the C++17 standard, as this option is not correctly passed down by cmake.

Now start the build:

cmake --build ./

6. Wait

And then some. Once complete, the dissolve-mpi binary can be found in the build/bin directory.