# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 2.866007231175899*${_u_distance}
variable latticeconst_converted equal 2.866007231175899*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.8660072311759
Lattice spacing in x,y,z = 2.8660072 2.8660072 2.8660072
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (28.660072 28.660072 28.660072)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  using lattice units in orthogonal box = (0 0 0) to (28.660072 28.660072 28.660072)
  create_atoms CPU = 0.000 seconds

variable mass_converted equal 51.9961*${_u_mass}
variable mass_converted equal 51.9961*1

kim_interactions Cr

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

kim interactions Cr
#=== BEGIN kim interactions ==================================
variable kim_update equal 0
variable kim_periodic equal 1
pair_style hybrid/overlay eam/alloy eam/fs
pair_coeff * * eam/alloy /tmp/kim-shared-library-parameter-file-directory-XXXXXXjz6T8l/FeCrW_d.eam.alloy Cr
pair_coeff * * eam/fs /tmp/kim-shared-library-parameter-file-directory-XXXXXXjz6T8l/FeCrW_s.eam.fs Cr
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 51.9961

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 23541.3760861316    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23541.3760861316/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23541.3760861316/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23541.3760861316/(1*1*${_u_distance})
variable      V0_metal equal 23541.3760861316/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23541.3760861316*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23541.3760861316 Angstroms^3

# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1
timestep ${timestep_converted}
timestep 0.001

variable temp_converted equal 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 273.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 1

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/1
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/1
variable      T_metal equal temp/${_u_temperature}
variable      T_metal equal temp/1
variable      V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*1*${_u_distance})
variable      V_metal equal vol/(1*1*1)
variable      P_metal equal press/${_u_pressure}
variable      P_metal equal press/1
fix           avgmyTemp  all ave/time 5 20 100 v_T_metal  ave running start 5000
fix           avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000
fix           avgmyVol   all ave/time 5 20 100 v_V_metal   ave running start 5000

# extract fix quantities into variables so they can be used in if-else logic later.
variable      T equal f_avgmyTemp
variable      P equal f_avgmyPress
variable      V equal f_avgmyVol

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

# print to logfile every 1000 timesteps
thermo_style  custom step etotal v_etotal_metal pe v_pe_metal               temp v_T_metal vol v_V_metal press v_P_metal
thermo        1000

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Your simulation uses code contributions which should be cited:

- OpenKIM: https://doi.org/10.1007/s11837-011-0102-6

@Article{tadmor:elliott:2011,
 author = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker},
 title = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels},
 journal = {{JOM}},
 year =    2011,
 volume =  63,
 number =  17,
 pages =   {17},
 doi =     {10.1007/s11837-011-0102-6}
}

- OpenKIM potential: https://openkim.org/cite/SM_699257350704_001#item-citation

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.3
  ghost atom cutoff = 7.3
  binsize = 3.65, bins = 8 8 8
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair eam/alloy, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d
      bin: standard
  (2) pair eam/fs, perpetual, copy from (1)
      attributes: half, newton on
      pair build: copy
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
         0  -8131.8919     -8131.8919     -8202.4715     -8202.4715      273.15         273.15         23541.376      23541.376      3202.3191      3202.3191    
      1000  -8061.5707     -8061.5707     -8133.8856     -8133.8856      279.86614      279.86614      23595.552      23595.552     -104.12175     -104.12175    
Loop time of 15.2745 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.656 ns/day, 4.243 hours/ns, 65.469 timesteps/s
39.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.006     | 15.006     | 15.006     |   0.0 | 98.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078596   | 0.078596   | 0.078596   |   0.0 |  0.51
Output  | 0.00015899 | 0.00015899 | 0.00015899 |   0.0 |  0.00
Modify  | 0.18278    | 0.18278    | 0.18278    |   0.0 |  1.20
Other   |            | 0.006848   |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5471 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         136000 ave      136000 max      136000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136000
Ave neighs/atom = 68
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -8061.5707     -8061.5707     -8133.8856     -8133.8856      279.86614      279.86614      23595.552      23595.552     -104.12175     -104.12175    
      2000  -8058.8999     -8058.8999     -8133.4975     -8133.4975      288.70049      288.70049      23599.899      23599.899      33.768157      33.768157    
Loop time of 16.0916 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.369 ns/day, 4.470 hours/ns, 62.144 timesteps/s
45.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.888     | 15.888     | 15.888     |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035585   | 0.035585   | 0.035585   |   0.0 |  0.22
Output  | 9.547e-05  | 9.547e-05  | 9.547e-05  |   0.0 |  0.00
Modify  | 0.16135    | 0.16135    | 0.16135    |   0.0 |  1.00
Other   |            | 0.006679   |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5461 ave        5461 max        5461 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         136928 ave      136928 max      136928 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136928
Ave neighs/atom = 68.464
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000  -8058.8999     -8058.8999     -8133.4975     -8133.4975      288.70049      288.70049      23599.899      23599.899      33.768157      33.768157    
      3000  -8063.057      -8063.057      -8125.6477     -8125.6477      242.2327       242.2327       23626.567      23626.567     -2932.0104     -2932.0104    
Loop time of 14.9815 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.767 ns/day, 4.162 hours/ns, 66.749 timesteps/s
49.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.848     | 14.848     | 14.848     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019887   | 0.019887   | 0.019887   |   0.0 |  0.13
Output  | 7.6473e-05 | 7.6473e-05 | 7.6473e-05 |   0.0 |  0.00
Modify  | 0.10656    | 0.10656    | 0.10656    |   0.0 |  0.71
Other   |            | 0.006633   |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5454 ave        5454 max        5454 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         136783 ave      136783 max      136783 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136783
Ave neighs/atom = 68.3915
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -8063.057      -8063.057      -8125.6477     -8125.6477      242.2327       242.2327       23626.567      23626.567     -2932.0104     -2932.0104    
      4000  -8059.0998     -8059.0998     -8128.008      -8128.008       266.68185      266.68185      23631.934      23631.934     -3040.0765     -3040.0765    
Loop time of 12.7987 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.751 ns/day, 3.555 hours/ns, 78.133 timesteps/s
57.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.529     | 12.529     | 12.529     |   0.0 | 97.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18746    | 0.18746    | 0.18746    |   0.0 |  1.46
Output  | 5.284e-05  | 5.284e-05  | 5.284e-05  |   0.0 |  0.00
Modify  | 0.076032   | 0.076032   | 0.076032   |   0.0 |  0.59
Other   |            | 0.006415   |            |       |  0.05

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5431 ave        5431 max        5431 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         137093 ave      137093 max      137093 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137093
Ave neighs/atom = 68.5465
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -8059.0998     -8059.0998     -8128.008      -8128.008       266.68185      266.68185      23631.934      23631.934     -3040.0765     -3040.0765    
      5000  -8062.2631     -8062.2631     -8132.6942     -8132.6942      272.57575      272.57575      23609.637      23609.637     -982.6055      -982.6055     
Loop time of 9.38081 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.210 ns/day, 2.606 hours/ns, 106.601 timesteps/s
78.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.2924     | 9.2924     | 9.2924     |   0.0 | 99.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019293   | 0.019293   | 0.019293   |   0.0 |  0.21
Output  | 4.8391e-05 | 4.8391e-05 | 4.8391e-05 |   0.0 |  0.00
Modify  | 0.062716   | 0.062716   | 0.062716   |   0.0 |  0.67
Other   |            | 0.006302   |            |       |  0.07

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5445 ave        5445 max        5445 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         137062 ave      137062 max      137062 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137062
Ave neighs/atom = 68.531
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 265.945922941542, Press = 136.485635538471
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -8062.2631     -8062.2631     -8132.6942     -8132.6942      272.57575      272.57575      23609.637      23609.637     -982.6055      -982.6055     
      6000  -8061.0002     -8061.0002     -8128.8976     -8128.8976      262.76981      262.76981      23600.736      23600.736     -62.289215     -62.289215    
Loop time of 17.358 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.978 ns/day, 4.822 hours/ns, 57.610 timesteps/s
42.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.133     | 17.133     | 17.133     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040385   | 0.040385   | 0.040385   |   0.0 |  0.23
Output  | 3.2591e-05 | 3.2591e-05 | 3.2591e-05 |   0.0 |  0.00
Modify  | 0.17805    | 0.17805    | 0.17805    |   0.0 |  1.03
Other   |            | 0.006482   |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5455 ave        5455 max        5455 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         136922 ave      136922 max      136922 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136922
Ave neighs/atom = 68.461
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.730267038548, Press = -1.55890307702198
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -8061.0002     -8061.0002     -8128.8976     -8128.8976      262.76981      262.76981      23600.736      23600.736     -62.289215     -62.289215    
      7000  -8060.9479     -8060.9479     -8132.9875     -8132.9875      278.8005       278.8005       23596.191      23596.191      458.01794      458.01794    
Loop time of 14.0142 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.165 ns/day, 3.893 hours/ns, 71.356 timesteps/s
53.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.786     | 13.786     | 13.786     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.029847   | 0.029847   | 0.029847   |   0.0 |  0.21
Output  | 3.4575e-05 | 3.4575e-05 | 3.4575e-05 |   0.0 |  0.00
Modify  | 0.19169    | 0.19169    | 0.19169    |   0.0 |  1.37
Other   |            | 0.00663    |            |       |  0.05

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5445 ave        5445 max        5445 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         136956 ave      136956 max      136956 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136956
Ave neighs/atom = 68.478
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 271.488383969346, Press = 1.11648199556369
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -8060.9479     -8060.9479     -8132.9875     -8132.9875      278.8005       278.8005       23596.191      23596.191      458.01794      458.01794    
      8000  -8061.9096     -8061.9096     -8133.0565     -8133.0565      275.34581      275.34581      23591.499      23591.499      564.64659      564.64659    
Loop time of 15.4602 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.589 ns/day, 4.294 hours/ns, 64.682 timesteps/s
47.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.307     | 15.307     | 15.307     |   0.0 | 99.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019608   | 0.019608   | 0.019608   |   0.0 |  0.13
Output  | 6.5983e-05 | 6.5983e-05 | 6.5983e-05 |   0.0 |  0.00
Modify  | 0.1034     | 0.1034     | 0.1034     |   0.0 |  0.67
Other   |            | 0.03029    |            |       |  0.20

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5461 ave        5461 max        5461 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         136738 ave      136738 max      136738 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136738
Ave neighs/atom = 68.369
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 271.970308598895, Press = 3.5983898720515
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -8061.9096     -8061.9096     -8133.0565     -8133.0565      275.34581      275.34581      23591.499      23591.499      564.64659      564.64659    
      9000  -8059.8728     -8059.8728     -8132.8831     -8132.8831      282.55756      282.55756      23602.543      23602.543     -125.18784     -125.18784    
Loop time of 16.4269 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.260 ns/day, 4.563 hours/ns, 60.876 timesteps/s
44.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.185     | 16.185     | 16.185     |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.030224   | 0.030224   | 0.030224   |   0.0 |  0.18
Output  | 3.3283e-05 | 3.3283e-05 | 3.3283e-05 |   0.0 |  0.00
Modify  | 0.20565    | 0.20565    | 0.20565    |   0.0 |  1.25
Other   |            | 0.006358   |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5465 ave        5465 max        5465 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         136897 ave      136897 max      136897 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136897
Ave neighs/atom = 68.4485
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.590546518237, Press = -1.59354381098183
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -8059.8728     -8059.8728     -8132.8831     -8132.8831      282.55756      282.55756      23602.543      23602.543     -125.18784     -125.18784    
     10000  -8066.3935     -8066.3935     -8132.4697     -8132.4697      255.72182      255.72182      23585.283      23585.283      1074.6537      1074.6537    
Loop time of 17.472 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.945 ns/day, 4.853 hours/ns, 57.234 timesteps/s
41.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.251     | 17.251     | 17.251     |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059357   | 0.059357   | 0.059357   |   0.0 |  0.34
Output  | 3.4175e-05 | 3.4175e-05 | 3.4175e-05 |   0.0 |  0.00
Modify  | 0.15535    | 0.15535    | 0.15535    |   0.0 |  0.89
Other   |            | 0.006427   |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5452 ave        5452 max        5452 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         136819 ave      136819 max      136819 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136819
Ave neighs/atom = 68.4095
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.727483652627, Press = 3.0283537264178
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000  -8066.3935     -8066.3935     -8132.4697     -8132.4697      255.72182      255.72182      23585.283      23585.283      1074.6537      1074.6537    
     11000  -8059.8212     -8059.8212     -8132.2789     -8132.2789      280.41878      280.41878      23593.883      23593.883      548.37208      548.37208    
Loop time of 11.0677 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.807 ns/day, 3.074 hours/ns, 90.353 timesteps/s
66.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.909     | 10.909     | 10.909     |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019442   | 0.019442   | 0.019442   |   0.0 |  0.18
Output  | 3.9945e-05 | 3.9945e-05 | 3.9945e-05 |   0.0 |  0.00
Modify  | 0.12233    | 0.12233    | 0.12233    |   0.0 |  1.11
Other   |            | 0.01725    |            |       |  0.16

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5445 ave        5445 max        5445 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         136958 ave      136958 max      136958 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136958
Ave neighs/atom = 68.479
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.602020979059, Press = 6.99699972885738
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     11000  -8059.8212     -8059.8212     -8132.2789     -8132.2789      280.41878      280.41878      23593.883      23593.883      548.37208      548.37208    
     12000  -8060.7093     -8060.7093     -8130.0201     -8130.0201      268.23987      268.23987      23596.505      23596.505      150.97538      150.97538    
Loop time of 13.8233 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.250 ns/day, 3.840 hours/ns, 72.341 timesteps/s
53.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.711     | 13.711     | 13.711     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019809   | 0.019809   | 0.019809   |   0.0 |  0.14
Output  | 3.6278e-05 | 3.6278e-05 | 3.6278e-05 |   0.0 |  0.00
Modify  | 0.085587   | 0.085587   | 0.085587   |   0.0 |  0.62
Other   |            | 0.006563   |            |       |  0.05

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5452 ave        5452 max        5452 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         136926 ave      136926 max      136926 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136926
Ave neighs/atom = 68.463
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.619648111645, Press = 9.29157686105453
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     12000  -8060.7093     -8060.7093     -8130.0201     -8130.0201      268.23987      268.23987      23596.505      23596.505      150.97538      150.97538    
     13000  -8060.963      -8060.963      -8132.0698     -8132.0698      275.19056      275.19056      23624.134      23624.134     -2175.9566     -2175.9566    
Loop time of 10.384 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.321 ns/day, 2.884 hours/ns, 96.302 timesteps/s
72.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.251     | 10.251     | 10.251     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.030042   | 0.030042   | 0.030042   |   0.0 |  0.29
Output  | 3.3473e-05 | 3.3473e-05 | 3.3473e-05 |   0.0 |  0.00
Modify  | 0.090156   | 0.090156   | 0.090156   |   0.0 |  0.87
Other   |            | 0.0129     |            |       |  0.12

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5443 ave        5443 max        5443 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         137011 ave      137011 max      137011 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137011
Ave neighs/atom = 68.5055
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.767954044339, Press = 6.02282808829036
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     13000  -8060.963      -8060.963      -8132.0698     -8132.0698      275.19056      275.19056      23624.134      23624.134     -2175.9566     -2175.9566    
     14000  -8058.3143     -8058.3143     -8129.2451     -8129.2451      274.5095       274.5095       23632.238      23632.238     -2924.8339     -2924.8339    
Loop time of 10.7661 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.025 ns/day, 2.991 hours/ns, 92.884 timesteps/s
68.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.625     | 10.625     | 10.625     |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032977   | 0.032977   | 0.032977   |   0.0 |  0.31
Output  | 3.2782e-05 | 3.2782e-05 | 3.2782e-05 |   0.0 |  0.00
Modify  | 0.091533   | 0.091533   | 0.091533   |   0.0 |  0.85
Other   |            | 0.01701    |            |       |  0.16

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5462 ave        5462 max        5462 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         136877 ave      136877 max      136877 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136877
Ave neighs/atom = 68.4385
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.815899192424, Press = 0.337352531905594
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     14000  -8058.3143     -8058.3143     -8129.2451     -8129.2451      274.5095       274.5095       23632.238      23632.238     -2924.8339     -2924.8339    
     15000  -8061.8312     -8061.8312     -8130.5944     -8130.5944      266.12059      266.12059      23616.426      23616.426     -1451.5202     -1451.5202    
Loop time of 13.0415 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.625 ns/day, 3.623 hours/ns, 76.678 timesteps/s
56.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.831     | 12.831     | 12.831     |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025924   | 0.025924   | 0.025924   |   0.0 |  0.20
Output  | 4.279e-05  | 4.279e-05  | 4.279e-05  |   0.0 |  0.00
Modify  | 0.17834    | 0.17834    | 0.17834    |   0.0 |  1.37
Other   |            | 0.00653    |            |       |  0.05

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5456 ave        5456 max        5456 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         136788 ave      136788 max      136788 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136788
Ave neighs/atom = 68.394
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.049860867033, Press = -3.52742877265755
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     15000  -8061.8312     -8061.8312     -8130.5944     -8130.5944      266.12059      266.12059      23616.426      23616.426     -1451.5202     -1451.5202    
     16000  -8060.2984     -8060.2984     -8130.1768     -8130.1768      270.43665      270.43665      23598.259      23598.259      228.86125      228.86125    
Loop time of 11.6253 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.432 ns/day, 3.229 hours/ns, 86.019 timesteps/s
63.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.473     | 11.473     | 11.473     |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019347   | 0.019347   | 0.019347   |   0.0 |  0.17
Output  | 3.196e-05  | 3.196e-05  | 3.196e-05  |   0.0 |  0.00
Modify  | 0.12688    | 0.12688    | 0.12688    |   0.0 |  1.09
Other   |            | 0.006475   |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5443 ave        5443 max        5443 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         136909 ave      136909 max      136909 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136909
Ave neighs/atom = 68.4545
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.263707830501, Press = -1.70359096643152
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     16000  -8060.2984     -8060.2984     -8130.1768     -8130.1768      270.43665      270.43665      23598.259      23598.259      228.86125      228.86125    
     17000  -8061.8026     -8061.8026     -8129.8038     -8129.8038      263.17152      263.17152      23588.633      23588.633      816.07058      816.07058    
Loop time of 9.58679 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.012 ns/day, 2.663 hours/ns, 104.310 timesteps/s
77.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.4702     | 9.4702     | 9.4702     |   0.0 | 98.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019579   | 0.019579   | 0.019579   |   0.0 |  0.20
Output  | 3.3092e-05 | 3.3092e-05 | 3.3092e-05 |   0.0 |  0.00
Modify  | 0.090362   | 0.090362   | 0.090362   |   0.0 |  0.94
Other   |            | 0.006587   |            |       |  0.07

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5459 ave        5459 max        5459 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         136842 ave      136842 max      136842 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136842
Ave neighs/atom = 68.421
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.387239212839, Press = -0.0954567491995755
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     17000  -8061.8026     -8061.8026     -8129.8038     -8129.8038      263.17152      263.17152      23588.633      23588.633      816.07058      816.07058    
     18000  -8062.6089     -8062.6089     -8131.5898     -8131.5898      266.9633       266.9633       23593.405      23593.405      478.12183      478.12183    
Loop time of 9.6582 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.946 ns/day, 2.683 hours/ns, 103.539 timesteps/s
76.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.5484     | 9.5484     | 9.5484     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.027882   | 0.027882   | 0.027882   |   0.0 |  0.29
Output  | 0.00011606 | 0.00011606 | 0.00011606 |   0.0 |  0.00
Modify  | 0.075243   | 0.075243   | 0.075243   |   0.0 |  0.78
Other   |            | 0.00652    |            |       |  0.07

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5458 ave        5458 max        5458 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         137031 ave      137031 max      137031 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137031
Ave neighs/atom = 68.5155
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.490452754373, Press = 1.24224423365925
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     18000  -8062.6089     -8062.6089     -8131.5898     -8131.5898      266.9633       266.9633       23593.405      23593.405      478.12183      478.12183    
     19000  -8059.5628     -8059.5628     -8132.6822     -8132.6822      282.97953      282.97953      23590.112      23590.112      966.72918      966.72918    
Loop time of 9.80101 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.815 ns/day, 2.723 hours/ns, 102.030 timesteps/s
75.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.6988     | 9.6988     | 9.6988     |   0.0 | 98.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.030151   | 0.030151   | 0.030151   |   0.0 |  0.31
Output  | 3.4335e-05 | 3.4335e-05 | 3.4335e-05 |   0.0 |  0.00
Modify  | 0.065533   | 0.065533   | 0.065533   |   0.0 |  0.67
Other   |            | 0.006504   |            |       |  0.07

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5456 ave        5456 max        5456 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         136905 ave      136905 max      136905 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136905
Ave neighs/atom = 68.4525
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.429136693995, Press = 2.6240905727926
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     19000  -8059.5628     -8059.5628     -8132.6822     -8132.6822      282.97953      282.97953      23590.112      23590.112      966.72918      966.72918    
     20000  -8060.5994     -8060.5994     -8130.5145     -8130.5145      270.57848      270.57848      23602.89       23602.89      -237.12578     -237.12578    
Loop time of 9.51383 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.082 ns/day, 2.643 hours/ns, 105.110 timesteps/s
77.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.3831     | 9.3831     | 9.3831     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019548   | 0.019548   | 0.019548   |   0.0 |  0.21
Output  | 2.7893e-05 | 2.7893e-05 | 2.7893e-05 |   0.0 |  0.00
Modify  | 0.094046   | 0.094046   | 0.094046   |   0.0 |  0.99
Other   |            | 0.0171     |            |       |  0.18

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5461 ave        5461 max        5461 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         136947 ave      136947 max      136947 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136947
Ave neighs/atom = 68.4735
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.316434959917, Press = 5.18174155950383
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     20000  -8060.5994     -8060.5994     -8130.5145     -8130.5145      270.57848      270.57848      23602.89       23602.89      -237.12578     -237.12578    
     21000  -8061.4852     -8061.4852     -8132.3352     -8132.3352      274.19683      274.19683      23624.981      23624.981     -2250.8188     -2250.8188    
Loop time of 10.4473 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.270 ns/day, 2.902 hours/ns, 95.719 timesteps/s
70.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.356     | 10.356     | 10.356     |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019498   | 0.019498   | 0.019498   |   0.0 |  0.19
Output  | 3.4083e-05 | 3.4083e-05 | 3.4083e-05 |   0.0 |  0.00
Modify  | 0.064987   | 0.064987   | 0.064987   |   0.0 |  0.62
Other   |            | 0.006488   |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5461 ave        5461 max        5461 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         136910 ave      136910 max      136910 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136910
Ave neighs/atom = 68.455
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.30902341561, Press = 2.69481575124692
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     21000  -8061.4852     -8061.4852     -8132.3352     -8132.3352      274.19683      274.19683      23624.981      23624.981     -2250.8188     -2250.8188    
     22000  -8059.5541     -8059.5541     -8128.4091     -8128.4091      266.47599      266.47599      23624.983      23624.983     -2463.6779     -2463.6779    
Loop time of 12.4693 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.929 ns/day, 3.464 hours/ns, 80.197 timesteps/s
58.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.357     | 12.357     | 12.357     |   0.0 | 99.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019498   | 0.019498   | 0.019498   |   0.0 |  0.16
Output  | 2.7282e-05 | 2.7282e-05 | 2.7282e-05 |   0.0 |  0.00
Modify  | 0.086247   | 0.086247   | 0.086247   |   0.0 |  0.69
Other   |            | 0.00648    |            |       |  0.05

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5459 ave        5459 max        5459 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         136817 ave      136817 max      136817 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136817
Ave neighs/atom = 68.4085
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.290349038826, Press = -0.486562675897319
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     22000  -8059.5541     -8059.5541     -8128.4091     -8128.4091      266.47599      266.47599      23624.983      23624.983     -2463.6779     -2463.6779    
     23000  -8060.3224     -8060.3224     -8130.1933     -8130.1933      270.40789      270.40789      23613.711      23613.711     -1288.7278     -1288.7278    
Loop time of 14.3501 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.021 ns/day, 3.986 hours/ns, 69.686 timesteps/s
51.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.173     | 14.173     | 14.173     |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042505   | 0.042505   | 0.042505   |   0.0 |  0.30
Output  | 3.2441e-05 | 3.2441e-05 | 3.2441e-05 |   0.0 |  0.00
Modify  | 0.11787    | 0.11787    | 0.11787    |   0.0 |  0.82
Other   |            | 0.01681    |            |       |  0.12

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5453 ave        5453 max        5453 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         136949 ave      136949 max      136949 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136949
Ave neighs/atom = 68.4745
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.260748689132, Press = -0.700697767240443
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     23000  -8060.3224     -8060.3224     -8130.1933     -8130.1933      270.40789      270.40789      23613.711      23613.711     -1288.7278     -1288.7278    
     24000  -8060.6167     -8060.6167     -8133.8308     -8133.8308      283.34612      283.34612      23599.018      23599.018     -7.2117246     -7.2117246    
Loop time of 11.9382 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.237 ns/day, 3.316 hours/ns, 83.765 timesteps/s
61.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.794     | 11.794     | 11.794     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.030496   | 0.030496   | 0.030496   |   0.0 |  0.26
Output  | 5.908e-05  | 5.908e-05  | 5.908e-05  |   0.0 |  0.00
Modify  | 0.10665    | 0.10665    | 0.10665    |   0.0 |  0.89
Other   |            | 0.006563   |            |       |  0.05

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5454 ave        5454 max        5454 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         136875 ave      136875 max      136875 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136875
Ave neighs/atom = 68.4375
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.405142191924, Press = -0.1878345901783
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     24000  -8060.6167     -8060.6167     -8133.8308     -8133.8308      283.34612      283.34612      23599.018      23599.018     -7.2117246     -7.2117246    
     25000  -8059.4453     -8059.4453     -8128.2255     -8128.2255      266.18654      266.18654      23603.782      23603.782     -350.46984     -350.46984    
Loop time of 10.0829 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.569 ns/day, 2.801 hours/ns, 99.178 timesteps/s
72.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.9577     | 9.9577     | 9.9577     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.029977   | 0.029977   | 0.029977   |   0.0 |  0.30
Output  | 3.3493e-05 | 3.3493e-05 | 3.3493e-05 |   0.0 |  0.00
Modify  | 0.088635   | 0.088635   | 0.088635   |   0.0 |  0.88
Other   |            | 0.006495   |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5462 ave        5462 max        5462 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         136831 ave      136831 max      136831 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136831
Ave neighs/atom = 68.4155
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.459409416545, Press = 0.217624344202322
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     25000  -8059.4453     -8059.4453     -8128.2255     -8128.2255      266.18654      266.18654      23603.782      23603.782     -350.46984     -350.46984    
     26000  -8062.0352     -8062.0352     -8132.3102     -8132.3102      271.97157      271.97157      23596.687      23596.687      277.31382      277.31382    
Loop time of 10.3965 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.311 ns/day, 2.888 hours/ns, 96.186 timesteps/s
70.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.268     | 10.268     | 10.268     |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036508   | 0.036508   | 0.036508   |   0.0 |  0.35
Output  | 3.4464e-05 | 3.4464e-05 | 3.4464e-05 |   0.0 |  0.00
Modify  | 0.08535    | 0.08535    | 0.08535    |   0.0 |  0.82
Other   |            | 0.006465   |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5442 ave        5442 max        5442 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         136896 ave      136896 max      136896 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136896
Ave neighs/atom = 68.448
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.49349936842, Press = 0.35145578806144
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     26000  -8062.0352     -8062.0352     -8132.3102     -8132.3102      271.97157      271.97157      23596.687      23596.687      277.31382      277.31382    
     27000  -8058.2632     -8058.2632     -8125.9338     -8125.9338      261.89225      261.89225      23606.236      23606.236     -663.22331     -663.22331    
Loop time of 11.4867 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.522 ns/day, 3.191 hours/ns, 87.057 timesteps/s
64.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.367     | 11.367     | 11.367     |   0.0 | 98.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046984   | 0.046984   | 0.046984   |   0.0 |  0.41
Output  | 3.9765e-05 | 3.9765e-05 | 3.9765e-05 |   0.0 |  0.00
Modify  | 0.06612    | 0.06612    | 0.06612    |   0.0 |  0.58
Other   |            | 0.00643    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5449 ave        5449 max        5449 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         136836 ave      136836 max      136836 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136836
Ave neighs/atom = 68.418
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.506976690893, Press = 0.0810344522432146
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     27000  -8058.2632     -8058.2632     -8125.9338     -8125.9338      261.89225      261.89225      23606.236      23606.236     -663.22331     -663.22331    
     28000  -8062.5615     -8062.5615     -8130.4963     -8130.4963      262.9147       262.9147       23593.524      23593.524      549.25638      549.25638    
Loop time of 7.43983 on 1 procs for 1000 steps with 2000 atoms

Performance: 11.613 ns/day, 2.067 hours/ns, 134.412 timesteps/s
99.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.3482     | 7.3482     | 7.3482     |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019498   | 0.019498   | 0.019498   |   0.0 |  0.26
Output  | 3.4815e-05 | 3.4815e-05 | 3.4815e-05 |   0.0 |  0.00
Modify  | 0.065477   | 0.065477   | 0.065477   |   0.0 |  0.88
Other   |            | 0.006578   |            |       |  0.09

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5455 ave        5455 max        5455 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         136960 ave      136960 max      136960 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136960
Ave neighs/atom = 68.48
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.505115129128, Press = -0.179946225310753
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     28000  -8062.5615     -8062.5615     -8130.4963     -8130.4963      262.9147       262.9147       23593.524      23593.524      549.25638      549.25638    
     29000  -8055.5802     -8055.5802     -8125.7513     -8125.7513      271.56929      271.56929      23598.869      23598.869      252.06858      252.06858    
Loop time of 8.43378 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.245 ns/day, 2.343 hours/ns, 118.571 timesteps/s
87.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.3164     | 8.3164     | 8.3164     |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019454   | 0.019454   | 0.019454   |   0.0 |  0.23
Output  | 6.1365e-05 | 6.1365e-05 | 6.1365e-05 |   0.0 |  0.00
Modify  | 0.091283   | 0.091283   | 0.091283   |   0.0 |  1.08
Other   |            | 0.006534   |            |       |  0.08

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5461 ave        5461 max        5461 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         136922 ave      136922 max      136922 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136922
Ave neighs/atom = 68.461
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.547940151508, Press = -0.000196042125557577
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     29000  -8055.5802     -8055.5802     -8125.7513     -8125.7513      271.56929      271.56929      23598.869      23598.869      252.06858      252.06858    
     30000  -8062.5936     -8062.5936     -8129.7345     -8129.7345      259.84241      259.84241      23596.352      23596.352      266.65874      266.65874    
Loop time of 12.6026 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.856 ns/day, 3.501 hours/ns, 79.349 timesteps/s
58.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.445     | 12.445     | 12.445     |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041016   | 0.041016   | 0.041016   |   0.0 |  0.33
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.10968    | 0.10968    | 0.10968    |   0.0 |  0.87
Other   |            | 0.006532   |            |       |  0.05

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5454 ave        5454 max        5454 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         137032 ave      137032 max      137032 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137032
Ave neighs/atom = 68.516
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.586139091511, Press = 0.58561127375733
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     30000  -8062.5936     -8062.5936     -8129.7345     -8129.7345      259.84241      259.84241      23596.352      23596.352      266.65874      266.65874    
     31000  -8062.2223     -8062.2223     -8126.6131     -8126.6131      249.19888      249.19888      23605.124      23605.124     -589.66207     -589.66207    
Loop time of 9.97117 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.665 ns/day, 2.770 hours/ns, 100.289 timesteps/s
74.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.8594     | 9.8594     | 9.8594     |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.028542   | 0.028542   | 0.028542   |   0.0 |  0.29
Output  | 3.1559e-05 | 3.1559e-05 | 3.1559e-05 |   0.0 |  0.00
Modify  | 0.076567   | 0.076567   | 0.076567   |   0.0 |  0.77
Other   |            | 0.006603   |            |       |  0.07

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5451 ave        5451 max        5451 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         136973 ave      136973 max      136973 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136973
Ave neighs/atom = 68.4865
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.554884100202, Press = 0.480874231631089
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     31000  -8062.2223     -8062.2223     -8126.6131     -8126.6131      249.19888      249.19888      23605.124      23605.124     -589.66207     -589.66207    
     32000  -8060.0361     -8060.0361     -8130.0598     -8130.0598      270.99889      270.99889      23621.2        23621.2       -1986.2114     -1986.2114    
Loop time of 12.2606 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.047 ns/day, 3.406 hours/ns, 81.562 timesteps/s
60.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.115     | 12.115     | 12.115     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039743   | 0.039743   | 0.039743   |   0.0 |  0.32
Output  | 5.5314e-05 | 5.5314e-05 | 5.5314e-05 |   0.0 |  0.00
Modify  | 0.099124   | 0.099124   | 0.099124   |   0.0 |  0.81
Other   |            | 0.006471   |            |       |  0.05

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5445 ave        5445 max        5445 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         137031 ave      137031 max      137031 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137031
Ave neighs/atom = 68.5155
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.446835733549, Press = 0.182872124722723
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     32000  -8060.0361     -8060.0361     -8130.0598     -8130.0598      270.99889      270.99889      23621.2        23621.2       -1986.2114     -1986.2114    
     33000  -8062.3977     -8062.3977     -8131.7216     -8131.7216      268.29054      268.29054      23625.519      23625.519     -2406.0594     -2406.0594    
Loop time of 12.9477 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.673 ns/day, 3.597 hours/ns, 77.234 timesteps/s
57.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.818     | 12.818     | 12.818     |   0.0 | 99.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019579   | 0.019579   | 0.019579   |   0.0 |  0.15
Output  | 3.4685e-05 | 3.4685e-05 | 3.4685e-05 |   0.0 |  0.00
Modify  | 0.10399    | 0.10399    | 0.10399    |   0.0 |  0.80
Other   |            | 0.006448   |            |       |  0.05

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5459 ave        5459 max        5459 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         136833 ave      136833 max      136833 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136833
Ave neighs/atom = 68.4165
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.390693521335, Press = -1.85577472689234
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     33000  -8062.3977     -8062.3977     -8131.7216     -8131.7216      268.29054      268.29054      23625.519      23625.519     -2406.0594     -2406.0594    
     34000  -8060.3435     -8060.3435     -8131.5147     -8131.5147      275.43996      275.43996      23607.297      23607.297     -680.00241     -680.00241    
Loop time of 12.9321 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.681 ns/day, 3.592 hours/ns, 77.327 timesteps/s
56.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.77      | 12.77      | 12.77      |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047036   | 0.047036   | 0.047036   |   0.0 |  0.36
Output  | 3.4014e-05 | 3.4014e-05 | 3.4014e-05 |   0.0 |  0.00
Modify  | 0.098116   | 0.098116   | 0.098116   |   0.0 |  0.76
Other   |            | 0.01695    |            |       |  0.13

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5451 ave        5451 max        5451 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         136823 ave      136823 max      136823 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136823
Ave neighs/atom = 68.4115
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.330307446491, Press = -2.56731514207953
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     34000  -8060.3435     -8060.3435     -8131.5147     -8131.5147      275.43996      275.43996      23607.297      23607.297     -680.00241     -680.00241    
     35000  -8061.8624     -8061.8624     -8131.468      -8131.468       269.3811       269.3811       23580.575      23580.575      1633.9312      1633.9312    
Loop time of 13.1588 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.566 ns/day, 3.655 hours/ns, 75.995 timesteps/s
55.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.005     | 13.005     | 13.005     |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049946   | 0.049946   | 0.049946   |   0.0 |  0.38
Output  | 3.4986e-05 | 3.4986e-05 | 3.4986e-05 |   0.0 |  0.00
Modify  | 0.097171   | 0.097171   | 0.097171   |   0.0 |  0.74
Other   |            | 0.006495   |            |       |  0.05

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5458 ave        5458 max        5458 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         136828 ave      136828 max      136828 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136828
Ave neighs/atom = 68.414
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.327735191789, Press = -1.78849462989571
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     35000  -8061.8624     -8061.8624     -8131.468      -8131.468       269.3811       269.3811       23580.575      23580.575      1633.9312      1633.9312    
     36000  -8059.3236     -8059.3236     -8128.5069     -8128.5069      267.7465       267.7465       23589.351      23589.351      1027.8253      1027.8253    
Loop time of 11.0895 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.791 ns/day, 3.080 hours/ns, 90.175 timesteps/s
66.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.98      | 10.98      | 10.98      |   0.0 | 99.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03663    | 0.03663    | 0.03663    |   0.0 |  0.33
Output  | 3.5136e-05 | 3.5136e-05 | 3.5136e-05 |   0.0 |  0.00
Modify  | 0.066501   | 0.066501   | 0.066501   |   0.0 |  0.60
Other   |            | 0.006639   |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5456 ave        5456 max        5456 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         136957 ave      136957 max      136957 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136957
Ave neighs/atom = 68.4785
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
23599.25460223

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0