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专业: 金属非晶态、准晶和纳米晶

[交流] lammps的user-atc package问题

运行了里面的一个例子in.consistency后出现这种错误，这怎么解决呢
okagh@okagh-Lenovo:~/lmp/examples/USER/atc/hardy$ mpirun -np 2 ./lmp_serial<in.consistency
LAMMPS (1 Feb 2014)
units metal
atom_style atomic
variable L equal 16
variable E equal 8
# create domain
lattice       fcc 3.615 origin 0.25 0.25 0.25
Lattice spacing in x,y,z = 3.615 3.615 3.615
region mdRegion block 0 $L -3 3 -3 3
region mdRegion block 0 16 -3 3 -3 3
boundary p p p
create_box 1 mdRegion
Created orthogonal box = (0 -10.845 -10.845) to (57.84 10.845 10.845)
  2 by 1 by 1 MPI processor grid
# create atoms
create_atoms 1 region mdRegion
Created 2304 atoms
mass 1 63.550
group internal region mdRegion
2304 atoms in group internal
# specify inter-atomic potential
pair_style eam
pair_coeff    * * ../../../../potentials/Cu_u3.eam
# specify neighbor/re-neighboring parameters
neighbor 0.3 bin
#neigh_modify every 10 delay 0 check no
neigh_modify delay 10000 check no
min_modify line quadratic
minimize  1.e-10 1.e-10 100000 1000000
WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173)
Setting up minimization ...
Memory usage per processor = 2.97271 Mbytes
Step Temp E_pair E_mol TotEng Press
   0          0    -8156.16          0    -8156.16 -0.027860375
   1          0    -8156.16          0    -8156.16 -0.027860375
Loop time of 0.0318245 on 2 procs for 1 steps with 2304 atoms

Minimization stats:
  Stopping criterion = energy tolerance
  Energy initial, next-to-last, final =
      -8156.16000526    -8156.16000526    -8156.16000526
  Force two-norm initial, final = 8.48724e-13 8.39193e-13
  Force max component initial, final = 3.23769e-14 3.01703e-14
  Final line search alpha, max atom move = 1 3.01703e-14
  Iterations, force evaluations = 1 2

Pair  time (%) = 0.0162224 (50.9745)
Neigh time (%) = 0 (0)
Comm  time (%) = 0.0134615 (42.2991)
Outpt time (%) = 0 (0)
Other time (%) = 0.00214064 (6.7264)

Nlocal: 1152 ave 1152 max 1152 min
Histogram: 2 0 0 0 0 0 0 0 0 0
Nghost: 2412 ave 2412 max 2412 min
Histogram: 2 0 0 0 0 0 0 0 0 0
Neighs: 31104 ave 31104 max 31104 min
Histogram: 2 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62208
Ave neighs/atom = 27
Neighbor list builds = 0
Dangerous builds = 0
#             ID  group atc PhysicsType ParameterFile
fix          AtC internal atc field
ATC: constructing shape function field estimate
ATC: version 2.0
ATC: peratom PE compute created with ID: 3
fix_modify    AtC mesh  create $E 1 1 mdRegion f p p
fix_modify    AtC mesh  create 8 1 1 mdRegion f p p
ATC: created uniform mesh with 36 nodes, 9 unique nodes, and 8 elements
fix_modify    AtC fields none
fix_modify    AtC fields add mass_density displacement stress internal_energy eshelby_stress temperature
fix_modify    AtC gradients add displacement
fix_modify    AtC set reference_potential_energy
#fix_modify    AtC  hardy_reset 1
# output
thermo 10
thermo_style custom step pe ke press lx ly lz
fix_modify AtC  output       consistencyFE 1 text tensor_components
ATC: Warning : text output can create _LARGE_ files
ATC: output custom names:

# displace atoms
# NOTE we need to figure out how to output post minimize w/o a "run"
# or try to interface with "dump"
# this is fine, no integrator is being used
timestep 0.0
# initial before minimization?
run 1
Setting up run ...
aborting job:
Fatal error in MPI_Comm_size: Invalid communicator, error stack:
MPI_Comm_size(87): MPI_Comm_size(comm=0x0, size=0x7fff4de00a44) failed
MPI_Comm_size(69): Null Comm pointer
aborting job:
Fatal error in MPI_Comm_size: Invalid communicator, error stack:
MPI_Comm_size(87): MPI_Comm_size(comm=0x0, size=0x7fffc759b6f4) failed
MPI_Comm_size(69): Null Comm pointer

===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= PID 4197 RUNNING AT okagh-Lenovo
= EXIT CODE: 13
= CLEANING UP REMAINING PROCESSES
= YOU CAN IGNORE THE BELOW CLEANUP MESSAGES
===================================================================================

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