Dear Steve:
Recently I’ve come cross an error like: ERROR: Expected integer parameter in input script or data file (…/fix_temp_rescale.cpp:44). However, there is nothing about this error in fix_temp_rescale.cpp which confuses me.
What is more, when I run my input file on a single processor, this error will no longer exit. When I run it on computing cluster with one or several nodes, this error will emerge. It is really very strange.
Here is my test output file. The error is at the bottom.
LAMMPS (5 Sep 2013)
atom_style atomic
units real
dimension 3
boundary p p p
lattice fcc 5.376
Lattice spacing in x,y,z = 5.376 5.376 5.376
region middleliquid block 0 26.88 0 26.88 -53.76 54 units box
region lowerliquid block 0 26.88 0 26.88 -119.84 -92.96 units box
region upperliquid block 0 26.88 0 26.88 93.2 120.08 units box
lattice fcc 3.92
Lattice spacing in x,y,z = 3.92 3.92 3.92
region lowersolid block 0 27.44 0 27.44 -73.36 -53.76 units box
region uppersolid block 0 27.44 0 27.44 54 73.6 units box
region cold block 0 27.44 0 27.44 -92.96 -73.36 units box
region hot block 0 27.44 0 27.44 73.6 93.2 units box
region liquid union 3 lowerliquid middleliquid upperliquid
region solid union 4 lowersolid uppersolid cold hot
region whole union 2 liquid solid
create_box 2 whole
Created orthogonal box = (0 0 -119.84) to (27.44 27.44 120.08)
1 by 2 by 10 MPI processor grid
lattice fcc 5.376 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1
Lattice spacing in x,y,z = 5.376 5.376 5.376
create_atoms 1 region liquid
Created 3000 atoms
lattice fcc 3.92 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1
Lattice spacing in x,y,z = 3.92 3.92 3.92
create_atoms 2 region solid
Created 3920 atoms
mass 1 39.948
mass 2 195.084
group cold region cold
980 atoms in group cold
group hot region hot
980 atoms in group hot
pair_style lj/cut 8.5 #tiao
pair_coeff 1 1 0.2381 3.405
pair_coeff 2 2 7.8 2.845
pair_coeff 1 2 0.02381 3.125
neighbor 2.0 bin
min_style sd
minimize 1.0e-12 1.0e-12 1000 1000
WARNING: Resetting reneighboring criteria during minimization (…/min.cpp:173)
Memory usage per processor = 2.84792 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0 119861.83 0 119861.83 934460.21
348 0 -185216.98 0 -185216.98 226829.33
Loop time of 2.16708 on 20 procs for 348 steps with 6920 atoms
Minimization stats:
Stopping criterion = max force evaluations
Energy initial, next-to-last, final =
119861.828401 -184969.877696 -185216.975848
Force two-norm initial, final = 562400 798.196
Force max component initial, final = 226938 90.3001
Final line search alpha, max atom move = 0.00335847 0.30327
Iterations, force evaluations = 348 1000
Pair time (%) = 0.91289 (42.1253)
Neigh time (%) = 0.0146156 (0.674437)
Comm time (%) = 0.768728 (35.473)
Outpt time (%) = 0 (0)
Other time (%) = 0.470848 (21.7273)
Nlocal: 346 ave 500 max 200 min
Histogram: 4 2 3 3 0 0 0 0 2 6
Nghost: 2521.55 ave 3408 max 1407 min
Histogram: 4 0 0 4 4 0 0 0 0 8
Neighs: 37130.9 ave 69268 max 13450 min
Histogram: 6 4 2 0 0 0 0 2 1 5
Total # of neighbors = 742618
Ave neighs/atom = 107.315
Neighbor list builds = 10
Dangerous builds = 0
dump 1 all xyz 1 origin.xyz
run 1
WARNING: No fixes defined, atoms won’t move (…/verlet.cpp:54)
Memory usage per processor = 2.21435 Mbytes
Step Temp E_pair E_mol TotEng Press
348 0 -185216.98 0 -185216.98 226829.33
349 0 -185216.98 0 -185216.98 226829.33
Loop time of 0.013408 on 20 procs for 1 steps with 6920 atoms
Pair time (%) = 0.00090847 (6.7756)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000719035 (5.36274)
Outpt time (%) = 0.0117513 (87.6439)
Other time (%) = 2.91944e-05 (0.217739)
Nlocal: 346 ave 498 max 200 min
Histogram: 4 2 3 3 0 0 0 0 2 6
Nghost: 2521.05 ave 3409 max 1407 min
Histogram: 4 0 0 4 4 0 0 0 0 8
Neighs: 37114.2 ave 69355 max 13450 min
Histogram: 6 4 2 0 0 0 0 2 1 5
Total # of neighbors = 742285
Ave neighs/atom = 107.267
Neighbor list builds = 0
Dangerous builds = 0
undump 1
reset_timestep 0
timestep 5
thermo 1000
velocity all create 120.0 45127641 mom yes rot yes dist gaussian
log log.alpha0.1_120-140_ar-pt_nvt.txt
fix nvt all nvt temp 120.0 120.0 100.0 drag 0.2 #tiao
run 2000
Memory usage per processor = 2.16617 Mbytes
Step Temp E_pair E_mol TotEng Press
0 120 -185216.98 0 -182742.07 227455.59
1000 122.48296 -230902.68 0 -228376.56 15188.698
2000 121.01737 -235104.49 0 -232608.6 10736.672
Loop time of 2.2664 on 20 procs for 2000 steps with 6920 atoms
Pair time (%) = 1.18301 (52.1977)
Neigh time (%) = 0.0777308 (3.4297)
Comm time (%) = 0.674768 (29.7727)
Outpt time (%) = 0.000109768 (0.00484327)
Other time (%) = 0.330783 (14.5951)
Nlocal: 346 ave 416 max 285 min
Histogram: 8 0 0 4 0 0 0 0 0 8
Nghost: 2549.45 ave 2964 max 2045 min
Histogram: 4 0 0 4 2 2 0 0 4 4
Neighs: 32861.8 ave 47191 max 22154 min
Histogram: 8 0 3 1 0 0 0 1 3 4
Total # of neighbors = 657237
Ave neighs/atom = 94.9764
Neighbor list builds = 57
Dangerous builds = 0
unfix nvt
fix 1 all nve
run 2000
Memory usage per processor = 2.18375 Mbytes
Step Temp E_pair E_mol TotEng Press
2000 121.01737 -235104.49 0 -232608.6 10736.672
3000 210.66305 -237161.67 0 -232816.91 9675.9244
4000 269.35595 -238509.59 0 -232954.33 10533.613
Loop time of 2.21049 on 20 procs for 2000 steps with 6920 atoms
Pair time (%) = 1.17812 (53.2966)
Neigh time (%) = 0.0863026 (3.90422)
Comm time (%) = 0.731028 (33.0708)
Outpt time (%) = 0.000673747 (0.0304795)
Other time (%) = 0.214371 (9.6979)
Nlocal: 346 ave 425 max 282 min
Histogram: 6 3 3 0 0 0 0 0 3 5
Nghost: 2566.75 ave 2957 max 2108 min
Histogram: 4 0 1 3 2 2 0 0 2 6
Neighs: 32880.3 ave 48294 max 21674 min
Histogram: 7 2 3 0 0 0 0 1 5 2
Total # of neighbors = 657606
Ave neighs/atom = 95.0298
Neighbor list builds = 64
Dangerous builds = 0
unfix 1
reset_timestep 0
fix 4 all nve
compute new cold temp
compute new2 hot temp
fix 2 cold temp/rescale 10.0 100.0 100.0 0.5 1.0
ERROR: Expected integer parameter in input script or data file (…/fix_temp_rescale.cpp:44)