lammps计算例子过程说明

[lizhao@c0106 src]$ cd

[lizhao@c0106 ~]$ ls

examples fftw-2.1.5 fftw-2.1.5.tar.gz hosts lammps-21Oct10 lammps.tar.gz mpich-1.2.7p1 mpich.tar.gz

[lizhao@c0106 ~]$ cd examples/

[lizhao@c0106 examples]$ ls

colloid crack eim ellipse friction meam micelle msst peptide pour README rigid srd

comb dipole ELASTIC flow indent melt min obstacle peri prd reax shear USER

[lizhao@c0106 examples]$ cd crack

[lizhao@c0106 crack]$ ls

in.crack log.crack.10Sep10.linux.1 log.crack.10Sep10.linux.4

[lizhao@c0106 crack]$

[lizhao@c0106 crack]$ vi hostfile

nemd neb

[lizhao@c0106 crack]$ ls

dump.crack hostfile in.crack log.crack.10Sep10.linux.1

log.crack.10Sep10.linux.4 log.lammps

[lizhao@c0106 crack]$ ll

total 2544

-rw-rw-r-- 1 lizhao lizhao 2564431 Dec 16 17:48 dump.crack

-rw-rw-r-- 1 lizhao lizhao 12 Dec 16 2010 hostfile

-rw-rw-r-- 1 lizhao lizhao 1212 Dec 16 17:40 in.crack

-rw-rw-r-- 1 lizhao lizhao 4608 Dec 16 17:40 log.crack.10Sep10.linux.1

-rw-rw-r-- 1 lizhao lizhao 4613 Dec 16 17:40 log.crack.10Sep10.linux.4

-rw-rw-r-- 1 lizhao lizhao 4677 Dec 16 17:48 log.lammps

[lizhao@c0106 crack]$ cat hostfile

c0105

c0106

[lizhao@c0106 crack]$ mpdallexit

[lizhao@c0106 crack]$ ls

dump.crack hostfile in.crack log.crack.10Sep10.linux.1

log.crack.10Sep10.linux.4 log.lammps

[lizhao@c0106 crack]$ mpdboot -n 2 -f hostfile -r rsh

[lizhao@c0106 crack]$ mpdtrace

c0106

c0105

[lizhao@c0106 crack]$ mpiexec -genv I_MPI_DEVICE ssm -perhost 2 -np 4 /export/home/lizhao/lammps-21Oct10/src/lmp_mkl < in.crack

. . . . . . —— 生成的代码

[lizhao@c0106 crack]$ cat in.crack

. . . . . . —— 生成的代码

[lizhao@c0106 crack]$ more log.lammps

. . . . . . —— 生成的代码

[lizhao@c0106 crack]$ ls

dump.crack hostfile in.crack log.crack.10Sep10.linux.1

log.crack.10Sep10.linux.4 log.lammps

[lizhao@c0106 crack]$