Lammps のバックアップ(No.2) - MPC for JAIST

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Lammps へ行く。
- 1 (2014-11-19 (水) 10:46:03)
- 2 (2014-11-19 (水) 13:21:46)

MPC Group/並列計算機

INSTALL †

xc30 †

Decompress the source of LAMMPS and Change directory.
```
% tar zxvf lammps-stable.tar.gz
% cd lammps-XXX/src
```

Set Environment

% module swap PrgEnv-cray PrgEnv-gnu
% module load fftw

Set Package Status
```
% make no-GPU
% make no-KIM
% make yes-USER-PHONON
% make yes-USER-QMMM
% make yes-USER-REAX
```
You can add/delete the packages settings as you need. To check the package list, type as follows.
```
% make package-status
```
Install VOLONOI
1. Download source of volo++ and decommpress.
```
http://math.lbl.gov/voro++/
```
2. Edit config.mk file as follows
```
CXX = CC
PREFIX = /work/xxxxx/xxxxx (your work directory)
```
3. Compile
```
% make
```

Install Other libraries

% cd /work/k-miya/lammps/lib (lib directory in lammps source)

meam, poems, qmmm, reax

% cd meam (poems, qmmm, reax)

Edit Makefile.gfortran (Makefile.g++)
```
F90 = ftn ( CC = cc, MPICXX = CC) 
```

Compile

% make -f Makefile.gfortran (Makefile.g++)