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okagh铁虫 (初入文坛)
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[交流]
lammps的user-atc package问题
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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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