lammps计算例子过程说明
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[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 nemd peptide pour README rigid srd
comb dipole ELASTIC flow indent melt min neb 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
[lizhao@c0106 crack]$ ls
dump.crack hostfile in.crack log.crack.10Sep10.linux.1 log.crack.10Sep10.linux.4 mmps
[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 mmps
[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 mmps
[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 mmps
. . . . . . ——生成的代码
[lizhao@c0106 crack]$ ls
dump.crack hostfile in.crack log.crack.10Sep10.linux.1 log.crack.10Sep10.linux.4 mmps
[lizhao@c0106 crack]$