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ytudou

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注册: 2012-04-21
性别: MM
专业: 金属材料的合金相、相变及

[求助] 运行金刚石晶格常数计算的脚本出错，请教~

网上能人给出的计算金刚石晶格常数的程序：
# This input script is used to calculate
# the lattice constant of diamond
# Powered by Xianbao Duan
# Email: xianbao.d@gmail.com
# Website: http://www.52souji.net/

units          metal
boundary       p p p
atom_style    atomic

variable       i loop 20
#variable    x equal 2.5+0.1*$i
variable       x equal 3.5+0.01*$i

# build the model
lattice       diamond $x
region       box block 0 10 0 10 0 10
create_box    1 box
create_atoms 1 box

# specify the potential
pair_style    tersoff
pair_coeff    * * SiC.tersoff C
mass          1 12

variable       n equal count(all)
variable       P equal pe/$n
#variable    v equal vol

timestep       0.005
thermo       10

# minimize the total energy
min_style    cg
minimize       1.0e-12 1.0e-12 1000 1000

print          "@ $x $P"

# loop
clear
next          i
jump          in.diamond

帖子地址：http://www.52souji.net/how-to-ca ... stant-using-lammps/
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
下面是我操作的返回信息+我是将in文件内容直接粘贴到双击打开的lmp_serial里运行得……
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

LAMMPS (11 Sep 2014-ICMS)
WARNING: OMP_NUM_THREADS environment is not set. (../comm.cpp:88)
  using 1 OpenMP thread(s) per MPI task
units       metal
boundary    p p p
atom_style atomic

variable    i loop 20
variable    x equal 3.5+0.01*$i
variable    x equal 3.5+0.01*1

lattice    diamond $x
lattice    diamond 3.51
Lattice spacing in x,y,z = 3.51 3.51 3.51
region       box block 0 10 0 10 0 10
create_box 1 box
Created orthogonal box = (0 0 0) to (35.1 35.1 35.1)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms

pair_style tersoff
pair_coeff * * SiC.tersoff C
mass       1 12

variable    n equal count(all)
variable    P equal pe/$n
variable    P equal pe/8000

timestep    0.005
thermo       10

min_style    cg
minimize    1.0e-12 1.0e-12 1000 1000
WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168)
Memory usage per processor = 3.60593 Mbytes
Step Temp E_pair E_mol TotEng Press
   0          0 -58806.339          0 -58806.339 221109.42
   1          0 -58806.339          0 -58806.339 221109.42

Loop time of 0.253015 on 1 procs for 1 steps with 8000 atoms
98.7% CPU use with 1 MPI tasks x 1 OpenMP threads

Minimization stats:
  Stopping criterion = energy tolerance
  Energy initial, next-to-last, final =
      -58806.3394422    -58806.3394422    -58806.3394422
  Force two-norm initial, final = 1.42961e-011 1.52336e-009
  Force max component initial, final = 2.65066e-013 2.7639e-011
  Final line search alpha, max atom move = 1 2.7639e-011
  Iterations, force evaluations = 1 1

MPI task timings breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair | 0.25201 | 0.25201 | 0.25201 | 0.0 | 99.60
Neigh | 0       | 0       | 0       | 0.0 |  0.00
Comm | 7.4739e-008| 7.4739e-008| 7.4739e-008| 0.0 |  0.00
Output  | 0       | 0       | 0       | 0.0 |  0.00
Modify  | 0       | 0       | 0       | 0.0 |  0.00
Other |          | 0.001    |          |    |  0.40

Nlocal: 8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  368000 ave 368000 max 368000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 368000
Ave neighs/atom = 46
Neighbor list builds = 0
Dangerous builds = 0

print       "@ $x $P"
@ 3.51 -7.35079243027224

clear
WARNING: OMP_NUM_THREADS environment is not set. (../comm.cpp:88)
  using 1 OpenMP thread(s) per MPI task
next       i
jump       in.diamond

+++++++++++++++++++++++++++++++++++++++++++++++++
请问，1 运行方式是不是有误？
         是运行窗口lmp_serial -in in.diamond？
         还是运行窗口lmp_serial<in.diamond？
         还是复制粘贴到打开的lmp_serial？
      2  帖子说让把@开头的对象提取出来，可运行后的log里@行只有一行？
在线等解答~~~
         是只循环了一次吗？为什么in文件末尾的循环语句没起作用呢？
   求指导~~~~~~

或者邮箱联系;  ytudou@yeah.net

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