Hello Everyone,
Could anyone help me look at the problem with this script and see why the clear command is deleting the variable a. This seems to be the case from the output shown below (after the script). The loop works for a = 2.58 and then on the return, it changes a into 0.84005 instead of continuing with a = 2.58 until the loop_ca is exhausted.
Suleiman.
************************* BEGINNING OF INPUT FILE*********************************************
units metal
boundary p p p
atom_style atomic
# Loop Over Lattice Constant a
label loop_a
variable a index 2.58 2.60 2.62 2.64 2.66 2.68 2.70 2.72 2.74 2.76 2.78 2.80 2.82 2.84 2.86 2.88 3.00 &
3.02 3.04 3.06 3.08 3.10 3.12 3.14 3.16
# Loop over c/a ratio
label loop_ca
variable coa index 1.50 1.51 1.52 1.53 1.54 1.55 1.56 1.57 1.58 1.59 1.60 1.61 1.62 1.63 1.64 1.65 1.66 &
1.67 1.68 1.69 1.70 1.71 1.72 1.73 1.74 1.75 1.76 1.77 1.78 1.79 1.80 1.81 1.82 1.83 1.84 1.85
lattice custom a &
a1 1 0 0 &
a2 0 1\.732 0 &
a3 0 0 {coa} &
basis 0 0 0 &
basis 0.5 0.5 0 &
basis 0.5 0.8333 0.5 &
basis 0.0 0.3333 0.5
region box block 0 7.0 0 7.0 0 7.0
create_box 1 box
create_atoms 1 box
pair_style eam/alloy
pair_coeff * * /home/syo/lammps-11Sep10/potentials/Al_mishin.eam.alloy Al
timestep 0.005
neighbor 1.0 nsq
neigh_modify once no every 1 delay 0 check yes
thermo 1
thermo_style custom step pe lx ly lz vol
fix 1 all nve
run 0
clear
next coa
jump in.c_over_a loop_ca
variable coa delete
clear
next a
jump in.c_over_a loop_a
*****************END OF INPUT FILE *************************
****************BEGINING OF OUTPUT FILE ************************
Got 8 slots.
LAMMPS (11 Sep 2010)
Lattice spacing in x,y,z = 2.58 4.46856 3.87
Created orthogonal box = (0 0 0) to (18.06 31.2799 27.09)
2 by 2 by 2 processor grid
Created 1372 atoms
Setting up run ...
Memory usage per processor = 1.84439 Mbytes
Step PotEng Lx Ly Lz Volume
0 -3490.8179 18.06 31.27992 27.09 15303.557
Loop time of 0.000260651 on 8 procs for 0 steps with 1372 atoms
Pair time (\) = 0 \(0\)
Neigh time \() = 0 (0)
Comm time (\) = 0 \(0\)
Outpt time \() = 0 (0)
Other time (%) = 0.000260651 (100)
Nlocal: 171.5 ave 175 max 168 min
Histogram: 4 0 0 0 0 0 0 0 0 4
Nghost: 1529.5 ave 1533 max 1526 min
Histogram: 4 0 0 0 0 0 0 0 0 4
Neighs: 12519.5 ave 12926 max 12174 min
Histogram: 2 2 0 0 0 0 1 1 1 1
Total # of neighbors = 100156
Ave neighs/atom = 73
Neighbor list builds = 0
Dangerous builds = 0
Lattice spacing in x,y,z = 0.84005 1.45497 1.26848
Created orthogonal box = (0 0 0) to (5.88035 10.1848 8.87933)
2 by 2 by 2 processor grid
Created 1372 atoms
Setting up run ...
ERROR on proc 5: Neighbor list overflow, boost neigh_modify one or page
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 5application called MPI_Abort(MPI_COMM_WORLD, 1) - process 4application called MPI_Abort(MPI_COMM_WORLD, 1) - process \
2application called MPI_Abort(MPI_COMM_WORLD, 1) - process 3ERROR on proc 4: Neighbor list overflow, boost neigh_modify one or page
ERROR on proc 2: Neighbor list overflow, boost neigh_modify one or page
ERROR on proc 3: Neighbor list overflow, boost neigh_modify one or page
ERROR on proc 0: Neighbor list overflow, boost neigh_modify one or page
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0application called MPI_Abort(MPI_COMM_WORLD, 1) - process 6application called MPI_Abort(MPI_COMM_WORLD, 1) - process \
1ERROR on proc 6: Neighbor list overflow, boost neigh_modify one or page
ERROR on proc 1: Neighbor list overflow, boost neigh_modify one or page
ERROR on proc 7: Neighbor list overflow, boost neigh_modify one or page
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 7rank 5 in job 1 inode16.cluster_44697 caused collective abort of all ranks
exit status of rank 5: killed by signal 9
rank 4 in job 1 inode16.cluster_44697 caused collective abort of all ranks
exit status of rank 4: killed by signal 9
rank 2 in job 1 inode16.cluster_44697 caused collective abort of all ranks
exit status of rank 2: killed by signal 9