Skip to content
Snippets Groups Projects
Commit a3d7d3af authored by rjones's avatar rjones
Browse files

name change 

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10651 f3b2605a-c512-4ea7-a41b-209d697bcdaa
parent 168714ab
No related branches found
No related tags found
No related merge requests found
Expand all Hide whitespace changes
Inline Side-by-side
Showing
with 436 additions and 885 deletions
regress/melt/log.melt.18Feb13.linux.1 deleted 100644 → 0
+ 0
− 60
View file @ 168714ab
LAMMPS (18 Feb 2013)
# 3d Lennard-Jones melt
units lj
atom_style atomic
lattice fcc 0.8442
Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
region box block 0 10 0 10 0 10
create_box 1 box
Created orthogonal box = (0 0 0) to (16.796 16.796 16.796)
1 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 4000 atoms
mass 1 1.0
velocity all create 3.0 87287
pair_style lj/cut 2.5
pair_coeff 1 1 1.0 1.0 2.5
neighbor 0.3 bin
neigh_modify every 20 delay 0 check no
fix 1 all nve
#dump id all atom 50 dump.melt
#dump 1 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30
#dump_modify 1 pad 3
thermo 50
run 250
Memory usage per processor = 2.37286 Mbytes
Step Temp E_pair E_mol TotEng Press
0 3 -6.7733681 0 -2.2744931 -3.7033504
50 1.6758903 -4.7955425 0 -2.2823355 5.670064
100 1.6458363 -4.7492704 0 -2.2811332 5.8691042
150 1.6324555 -4.7286791 0 -2.280608 5.9589514
200 1.6630725 -4.7750988 0 -2.2811136 5.7364886
250 1.6275257 -4.7224992 0 -2.281821 5.9567365
Loop time of 0.722158 on 1 procs for 250 steps with 4000 atoms
Pair time (%) = 0.609933 (84.4598)
Neigh time (%) = 0.0793972 (10.9944)
Comm time (%) = 0.0139024 (1.92512)
Outpt time (%) = 9.27448e-05 (0.0128427)
Other time (%) = 0.0188324 (2.6078)
Nlocal: 4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 5499 ave 5499 max 5499 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 151513 ave 151513 max 151513 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 151513
Ave neighs/atom = 37.8783
Neighbor list builds = 12
Dangerous builds = 0
regress/min/in.min.box
+ 1
− 1
View file @ a3d7d3af
......@@ -9,6 +9,7 @@ atom_style atomic
lattice sq2 0.8442
region box block 0 20 0 20 -0.1 0.1
create_box 1 box
thermo_style custom step temp pe pxx pyy pxy
create_atoms 1 box
mass 1 1.0
velocity all create 5.0 87287 loop geom
......@@ -26,6 +27,5 @@ velocity all create 0.0 1
thermo 50
minimize 1.0e-6 0.001 1000 10000
fix 3 all box/relax x 1.0 y 2.0 vmax 1.0e-4 nreset 100
thermo_style custom step temp pe pxx pyy pxy
min_modify line quadratic
minimize 0.0 1.0e-6 10000 100000
regress/min/log.min.18Feb13.linux.1 deleted 100644 → 0
+ 0
− 115
View file @ 168714ab
LAMMPS (18 Feb 2013)
# 2d Lennard-Jones melt and subsequent energy minimization
units lj
dimension 2
atom_style atomic
lattice sq2 0.8442
Lattice spacing in x,y,z = 1.53919 1.53919 1.53919
region box block 0 20 0 20 -0.1 0.1
create_box 1 box
Created orthogonal box = (0 0 -0.153919) to (30.7838 30.7838 0.153919)
1 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 800 atoms
mass 1 1.0
velocity all create 5.0 87287 loop geom
pair_style lj/cut 2.5
pair_coeff 1 1 1.0 1.0 2.5
pair_modify shift yes
neighbor 0.3 bin
neigh_modify delay 0 every 1 check yes
fix 1 all nve
fix 2 all enforce2d
#dump 1 all atom 100 dump.min
#dump 1 all image 50 image.*.jpg type type # zoom 1.6 adiam 1.5
#dump_modify 1 pad 4
thermo 100
run 1000
Memory usage per processor = 2.06282 Mbytes
Step Temp E_pair E_mol TotEng Press
0 5 -2.461717 0 2.532033 5.0190509
100 3.2788864 -0.74311698 0 2.5316708 15.912832
200 3.3041082 -0.77000277 0 2.5299752 15.602653
300 3.3840228 -0.84859211 0 2.5312006 15.188203
400 3.3916063 -0.85694601 0 2.5304208 15.383853
500 3.3136052 -0.77935263 0 2.5301106 15.833296
600 3.3888915 -0.85213741 0 2.532518 15.162759
700 3.2123662 -0.67642106 0 2.5319297 16.310578
800 3.3016847 -0.76574936 0 2.5318082 15.639067
900 3.463125 -0.92707601 0 2.5317201 14.770608
1000 3.3134849 -0.7783474 0 2.5309957 15.658702
Loop time of 0.198333 on 1 procs for 1000 steps with 800 atoms
Pair time (%) = 0.127439 (64.2553)
Neigh time (%) = 0.0468309 (23.6123)
Comm time (%) = 0.00531244 (2.67855)
Outpt time (%) = 0.000103712 (0.052292)
Other time (%) = 0.0186465 (9.40161)
Nlocal: 800 ave 800 max 800 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 316 ave 316 max 316 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 7747 ave 7747 max 7747 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 7747
Ave neighs/atom = 9.68375
Neighbor list builds = 203
Dangerous builds = 0
neigh_modify delay 0 every 1 check yes
#dump_modify 1 every 25
thermo 50
minimize 1.0e-6 0.001 1000 10000
Memory usage per processor = 2.74947 Mbytes
Step Temp E_pair E_mol TotEng Press
1000 3.3134849 -0.7783474 0 2.5309957 15.658702
1050 3.3134849 -2.808351 0 0.50099208 1.7334413
1100 3.3134849 -2.8586611 0 0.45068195 1.6058414
1150 3.3134849 -2.8712625 0 0.43808058 1.6049732
1200 3.3134849 -2.8785429 0 0.43080018 1.5883814
1250 3.3134849 -2.8832131 0 0.42612994 1.6155122
1300 3.3134849 -2.8882533 0 0.42108976 1.6323994
1350 3.3134849 -2.8953262 0 0.41401689 1.5991374
1365 3.3134849 -2.895477 0 0.41386606 1.5988878
Loop time of 0.27736 on 1 procs for 365 steps with 800 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-0.778347402608 -2.89547454669 -2.89547702741
Force two-norm initial, final = 1921.37 0.684479
Force max component initial, final = 298.456 0.229696
Final line search alpha, max atom move = 0.00501944 0.00115295
Iterations, force evaluations = 365 1305
Pair time (%) = 0.231267 (83.3816)
Neigh time (%) = 0.0190115 (6.85445)
Comm time (%) = 0.00438023 (1.57926)
Outpt time (%) = 6.41346e-05 (0.0231232)
Other time (%) = 0.0226369 (8.16156)
Nlocal: 800 ave 800 max 800 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 319 ave 319 max 319 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 7040 ave 7040 max 7040 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 7040
Ave neighs/atom = 8.8
Neighbor list builds = 83
Dangerous builds = 0
regress/min/log.min.box.18Feb13.linux.1 deleted 100644 → 0
+ 0
− 353
View file @ 168714ab
This diff is collapsed.
regress/min/log.min.box.18Feb13.linux.4 deleted 100644 → 0
+ 0
− 353
View file @ 168714ab
This diff is collapsed.
regress/min/log.min.box.linux.4 0 → 100644
+ 335
− 0
View file @ a3d7d3af
This diff is collapsed.
regress/min/log.min.18Feb13.linux.4 → regress/min/log.min.linux.4
+ 97
− 0
View file @ a3d7d3af
LAMMPS (18 Feb 2013)
# 2d Lennard-Jones melt and subsequent energy minimization
thermo_modify format float %22.16g
units lj
dimension 2
atom_style atomic
lattice sq2 0.8442
Lattice spacing in x,y,z = 1.53919 1.53919 1.53919
region box block 0 20 0 20 -0.1 0.1
......@@ -14,47 +11,36 @@ Created orthogonal box = (0 0 -0.153919) to (30.7838 30.7838 0.153919)
create_atoms 1 box
Created 800 atoms
mass 1 1.0
velocity all create 5.0 87287 loop geom
pair_style lj/cut 2.5
pair_coeff 1 1 1.0 1.0 2.5
pair_modify shift yes
neighbor 0.3 bin
neigh_modify delay 0 every 1 check yes
fix 1 all nve
fix 2 all enforce2d
#dump 1 all atom 100 dump.min
#dump 1 all image 50 image.*.jpg type type # zoom 1.6 adiam 1.5
#dump_modify 1 pad 4
thermo 100
run 1000
Memory usage per processor = 2.06116 Mbytes
Memory usage per processor = 2.06131 Mbytes
Step Temp E_pair E_mol TotEng Press
0 5 -2.461717 0 2.532033 5.0190509
100 3.2788864 -0.74311698 0 2.5316708 15.912832
200 3.3041082 -0.77000277 0 2.5299752 15.602653
300 3.3840228 -0.84859211 0 2.5312006 15.188203
400 3.3916063 -0.85694601 0 2.5304208 15.383853
500 3.3136052 -0.77935264 0 2.5301106 15.833296
600 3.3888915 -0.85213742 0 2.532518 15.162759
700 3.2123632 -0.67641807 0 2.5319297 16.310592
800 3.3016497 -0.76571656 0 2.531806 15.639198
900 3.4621454 -0.9260857 0 2.531732 14.772965
1000 3.2803075 -0.74465936 0 2.5315477 15.835597
Loop time of 0.067068 on 4 procs for 1000 steps with 800 atoms
Pair time (%) = 0.0325241 (48.4942)
Neigh time (%) = 0.0122744 (18.3014)
Comm time (%) = 0.0142534 (21.2521)
Outpt time (%) = 0.000184894 (0.275681)
Other time (%) = 0.00783122 (11.6765)
0 5.000000000000003 -2.461717005066061 0 2.532032994933942 5.019050890508955
100 3.278886388877869 -0.7431169835656971 0 2.531670797326075 15.91283242338088
200 3.304108155614702 -0.770002773686752 0 2.529975246733432 15.60265257745889
300 3.384022759512081 -0.848592112876043 0 2.531200618186648 15.18820325821745
400 3.391606335386342 -0.8569460127499905 0 2.530420814717119 15.38385255470058
500 3.313605249192515 -0.7793526398331005 0 2.530110602797923 15.83329554829931
600 3.388891509283207 -0.8521374176027908 0 2.532517977293812 15.16275872231016
700 3.212363247568808 -0.6764180715800802 0 2.531929721929266 16.31059174672587
800 3.30164965769371 -0.7657165604506752 0 2.531806035170918 15.63919769621543
900 3.462145385726328 -0.9260856989744829 0 2.531732005019688 14.7729646222292
1000 3.280307461900034 -0.744659361981205 0 2.531547715591454 15.83559687910055
Loop time of 0.150981 on 4 procs for 1000 steps with 800 atoms
Pair time (%) = 0.074358 (49.2498)
Neigh time (%) = 0.0259317 (17.1754)
Comm time (%) = 0.0378432 (25.0648)
Outpt time (%) = 0.000293195 (0.194193)
Other time (%) = 0.0125552 (8.31576)
Nlocal: 200 ave 202 max 198 min
Histogram: 1 0 1 0 0 0 0 1 0 1
......@@ -67,25 +53,21 @@ Total # of neighbors = 7747
Ave neighs/atom = 9.68375
Neighbor list builds = 203
Dangerous builds = 0
neigh_modify delay 0 every 1 check yes
#dump_modify 1 every 25
thermo 50
minimize 1.0e-6 0.001 1000 10000
Memory usage per processor = 2.7478 Mbytes
Memory usage per processor = 2.74803 Mbytes
Step Temp E_pair E_mol TotEng Press
1000 3.2803075 -0.74465936 0 2.5315477 15.835597
1050 3.2803075 -2.8198371 0 0.45636995 1.6553949
1100 3.2803075 -2.8554989 0 0.42070813 1.6571551
1150 3.2803075 -2.8646695 0 0.41153758 1.7045388
1200 3.2803075 -2.8688213 0 0.40738582 1.6922085
1250 3.2803075 -2.8764988 0 0.39970826 1.6948532
1300 3.2803075 -2.8776606 0 0.39854651 1.6821387
1350 3.2803075 -2.8789379 0 0.39726915 1.6715024
1365 3.2803075 -2.879076 0 0.3971311 1.66923
Loop time of 0.103431 on 4 procs for 365 steps with 800 atoms
1000 3.280307461900034 -0.744659361981205 0 2.531547715591454 15.83559687910055
1050 3.280307461900033 -2.819837129063572 0 0.4563699485090864 1.655394929592888
1100 3.280307461900033 -2.855498947211197 0 0.420708130361461 1.657155097577968
1150 3.280307461900033 -2.864669501007715 0 0.4115375765649429 1.704538802053384
1200 3.280307461900033 -2.868821260307581 0 0.4073858172650766 1.692208532293671
1250 3.280307461900033 -2.876498816721072 0 0.3997082608515861 1.69485318954625
1300 3.280307461900033 -2.877660562968008 0 0.3985465146046501 1.682138720151912
1350 3.280307461900033 -2.878937926575469 0 0.3972691509971895 1.671502430477356
1365 3.280307461900033 -2.879075975796061 0 0.3971311017765973 1.669229973578853
Loop time of 0.237022 on 4 procs for 365 steps with 800 atoms
Minimization stats:
Stopping criterion = energy tolerance
......@@ -96,11 +78,11 @@ Minimization stats:
Final line search alpha, max atom move = 0.00334856 0.000294593
Iterations, force evaluations = 365 1437
Pair time (%) = 0.0645013 (62.3616)
Neigh time (%) = 0.0046317 (4.47805)
Comm time (%) = 0.0178814 (17.2882)
Outpt time (%) = 0.000117421 (0.113526)
Other time (%) = 0.0162994 (15.7587)
Pair time (%) = 0.154196 (65.0556)
Neigh time (%) = 0.00975937 (4.1175)
Comm time (%) = 0.0475755 (20.0722)
Outpt time (%) = 0.000191867 (0.0809493)
Other time (%) = 0.0252992 (10.6738)
Nlocal: 200 ave 204 max 194 min
Histogram: 1 0 0 0 0 1 0 0 0 2
......
regress/regression.sh
+ 3
− 3
View file @ a3d7d3af
#!/bin/bash
cd /code/lammps-atc/regression
./benchmark.py 4 12 min dipole >& latest
cd /code/lammps-atc/regress
./benchmark.py 4 12 min melt >& latest
fail=`grep -c FAIL latest`
addrs="rjones@sandia.gov jatempl@sandia.gov jzimmer@sandia.gov sjplimp@sandia.gov akohlmey@gmail.com"
addrs="rjones@sandia.gov jatempl@sandia.gov jzimmer@sandia.gov sjplimp@sandia.gov pscrozi@sandia.gov akohlmey@gmail.com"
if [ $fail == 0 ] ; then
mhmail $addrs -subject "LAMMPS regression passes" < latest
else
......
0% or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment