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ATC version 2.0, date: Sep1

Browse Source 
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10709 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
rjones
2013-09-01 08:07:54 +00:00
parent 2b9171177d
commit 5302074b3f
88 changed files with 4300 additions and 4246 deletions
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256
examples/USER/atc/fluids/bar1d_fluids.screen
View File

@ -1,4 +1,4 @@
LAMMPS (27 Aug 2013)
LAMMPS (30 Aug 2013)
Reading data file ...
orthogonal box = (-37.835 -16.215 -16.215) to (37.835 16.215 16.215)
4 by 1 by 1 MPI processor grid
@ -19,23 +19,23 @@ Setting up run ...
Memory usage per processor = 18.9868 Mbytes
Step CPU TotEng PotEng AtC[1] Temp AtC[2]
0 0 -994.32071 -1292.1036 1073.0916 99.9 100
200 0.86 -1039.0541 -1337.1351 1073.0916 100 100
400 1.9 -1063.5946 -1361.6756 1073.0916 100 100
600 2.8 -1074.9626 -1373.0436 1073.0916 100 100
800 3.6 -1081.7626 -1379.8436 1073.0916 100 100
1000 4.3 -1078.0299 -1376.1109 1073.0916 100 100
1200 5.1 -1084.8934 -1382.9744 1073.0916 100 100
1400 5.8 -1082.8007 -1380.8817 1073.0916 100 100
1600 6.5 -1091.2229 -1389.3039 1073.0916 100 100
1800 7.3 -1089.9946 -1388.0756 1073.0916 100 100
2000 9.2 -1090.382 -1388.463 1073.0916 100 100
Loop time of 9.23867 on 4 procs for 2000 steps with 1288 atoms
200 0.79 -1039.0541 -1337.1351 1073.0916 100 100
400 1.6 -1063.5946 -1361.6756 1073.0916 100 100
600 2.4 -1074.9626 -1373.0436 1073.0916 100 100
800 3.1 -1081.7626 -1379.8436 1073.0916 100 100
1000 3.9 -1078.0299 -1376.1109 1073.0916 100 100
1200 4.7 -1084.8934 -1382.9744 1073.0916 100 100
1400 5.5 -1082.8007 -1380.8817 1073.0916 100 100
1600 6.3 -1091.2229 -1389.3039 1073.0916 100 100
1800 7 -1089.9946 -1388.0756 1073.0916 100 100
2000 7.8 -1090.382 -1388.463 1073.0916 100 100
Loop time of 7.8121 on 4 procs for 2000 steps with 1288 atoms
Pair time (%) = 4.21545 (45.6283)
Neigh time (%) = 1.89472 (20.5086)
Comm time (%) = 1.49009 (16.1288)
Outpt time (%) = 0.00285673 (0.0309215)
Other time (%) = 1.63556 (17.7034)
Pair time (%) = 4.29234 (54.9447)
Neigh time (%) = 1.82193 (23.3219)
Comm time (%) = 0.717004 (9.17812)
Outpt time (%) = 0.00291193 (0.0372746)
Other time (%) = 0.977916 (12.518)
Nlocal: 322 ave 348 max 291 min
Histogram: 1 0 1 0 0 0 0 0 0 2
@ -57,33 +57,33 @@ Setting up run ...
Memory usage per processor = 25.6115 Mbytes
Step CPU TotEng PotEng AtC[1] Temp AtC[2]
0 0 -1090.382 -1388.463 1073.0916 100 100
100 0.42 -1087.5927 -1390.2846 1075.454 101.54684 100.25977
200 0.85 -1081.8609 -1380.2432 1075.0766 100.10105 100.30105
100 0.43 -1087.5927 -1390.2846 1075.454 101.54684 100.25977
200 0.87 -1081.8609 -1380.2432 1075.0766 100.10105 100.30105
300 1.3 -1076.5286 -1384.5736 1077.5462 103.3427 100.56974
400 1.8 -1078.3503 -1388.7033 1083.8991 104.11699 101.14862
500 2.5 -1074.2004 -1390.3057 1091.383 106.04678 101.81783
600 2.9 -1072.5105 -1390.2059 1098.5161 106.58021 102.45902
700 3.3 -1065.5654 -1373.1988 1105.2316 103.20464 103.06686
800 3.8 -1062.4651 -1386.6034 1110.624 108.74168 103.56901
900 4.2 -1054.767 -1378.04 1119.5121 108.45141 104.35038
1000 4.6 -1048.6471 -1376.1878 1129.6369 109.88311 105.23054
1100 5.1 -1049.0911 -1378.9232 1137.6524 110.65183 105.94222
1200 5.5 -1048.3472 -1381.7201 1147.7652 111.83972 106.82141
1300 5.9 -1051.0343 -1380.5791 1156.3021 110.55547 107.57474
1400 6.4 -1047.5028 -1377.2009 1162.231 110.60686 108.11974
1500 6.8 -1049.3227 -1379.9459 1168.2617 110.91724 108.67288
1600 7.3 -1044.2411 -1376.4008 1172.3108 111.43272 109.06773
1700 7.7 -1041.3107 -1376.9092 1178.0968 112.58635 109.60132
1800 8.1 -1041.7106 -1387.1043 1185.6231 115.87242 110.27393
1900 8.6 -1032.7907 -1374.3649 1193.8935 114.59107 111.00596
2000 9 -1026.8551 -1378.0117 1201.8627 117.80577 111.71394
Loop time of 9.02213 on 4 procs for 2000 steps with 1288 atoms
500 2.2 -1074.2004 -1390.3057 1091.383 106.04678 101.81783
600 2.6 -1072.5105 -1390.2059 1098.5161 106.58021 102.45902
700 3.1 -1065.5654 -1373.1988 1105.2316 103.20464 103.06686
800 3.5 -1062.4651 -1386.6034 1110.624 108.74168 103.56901
900 4 -1054.767 -1378.04 1119.5121 108.45141 104.35038
1000 4.4 -1048.6471 -1376.1878 1129.6369 109.88311 105.23054
1100 4.8 -1049.0911 -1378.9232 1137.6524 110.65183 105.94222
1200 5.3 -1048.3472 -1381.7201 1147.7652 111.83972 106.82141
1300 5.7 -1051.0343 -1380.5791 1156.3021 110.55547 107.57474
1400 6.2 -1047.5028 -1377.2009 1162.231 110.60686 108.11974
1500 6.6 -1049.3227 -1379.9459 1168.2617 110.91724 108.67288
1600 7.1 -1044.2411 -1376.4008 1172.3108 111.43272 109.06773
1700 7.5 -1041.3107 -1376.9092 1178.0968 112.58635 109.60132
1800 8 -1041.7106 -1387.1043 1185.6231 115.87242 110.27393
1900 8.4 -1032.7907 -1374.3649 1193.8935 114.59107 111.00596
2000 8.9 -1026.8551 -1378.0117 1201.8627 117.80577 111.71394
Loop time of 8.85518 on 4 procs for 2000 steps with 1288 atoms
Pair time (%) = 4.26611 (47.2849)
Neigh time (%) = 1.90024 (21.062)
Comm time (%) = 0.661011 (7.32655)
Outpt time (%) = 0.0110732 (0.122733)
Other time (%) = 2.1837 (24.2038)
Pair time (%) = 4.25851 (48.0906)
Neigh time (%) = 1.84167 (20.7977)
Comm time (%) = 0.61528 (6.94825)
Outpt time (%) = 0.0105819 (0.119499)
Other time (%) = 2.12913 (24.0439)
Nlocal: 322 ave 342 max 299 min
Histogram: 1 0 1 0 0 0 0 0 0 2
@ -166,98 +166,98 @@ Step CPU TotEng PotEng AtC[1] Temp AtC[2]
ATC: P0, Iterative solve for lambda failed to converge after 50 iterations, final tolerance was 2.79083
terminate called after throwing an instance of 'terminate called after throwing an instance of 'ATC::ATC_Error'
terminate called after throwing an instance of 'ATC::ATC_Error'
[pharsalus:02292] *** Process received signal ***
[pharsalus:02292] Signal: Aborted (6)
[pharsalus:02292] Signal code: (-6)
terminate called after throwing an instance of 'ATC::ATC_Error'
[pharsalus:34283] *** Process received signal ***
[pharsalus:34283] Signal: Aborted (6)
[pharsalus:34283] Signal code: (-6)
[pharsalus:34281] *** Process received signal ***
[pharsalus:34282] *** Process received signal ***
[pharsalus:34282] Signal: Aborted (6)
[pharsalus:34282] Signal code: (-6)
[pharsalus:02293] *** Process received signal ***
[pharsalus:02293] Signal: Aborted (6)
[pharsalus:02293] Signal code: (-6)
terminate called after throwing an instance of 'ATC::ATC_Error'
[pharsalus:02294] *** Process received signal ***
[pharsalus:02294] Signal: Aborted (6)
[pharsalus:02294] Signal code: (-6)
terminate called after throwing an instance of 'ATC::ATC_Error'
[pharsalus:02295] *** Process received signal ***
[pharsalus:02295] Signal: Aborted (6)
[pharsalus:02295] Signal code: (-6)
ATC: P2, ERROR: CG solve did not converge, iterations: 4 residual: -nan
ATC: P3, ERROR: CG solve did not converge, iterations: 4 residual: -nan
ATC: P1, ERROR: CG solve did not converge, iterations: 4 residual: -nan
ATC: P0, ERROR: CG solve did not converge, iterations: 4 residual: -nan
[pharsalus:34281] Signal: Aborted (6)
[pharsalus:34281] Signal code: (-6)
ATC::ATC_Error'
[pharsalus:34280] *** Process received signal ***
[pharsalus:34280] Signal: Aborted (6)
[pharsalus:34280] Signal code: (-6)
[pharsalus:34283] [ 0] /lib64/libpthread.so.0() [0x3e7ce0f500]
[pharsalus:34282] [ 0] /lib64/libpthread.so.0() [0x3e7ce0f500]
[pharsalus:34282] [ 1] /lib64/libc.so.6(gsignal+0x35) [0x3e7c2328a5]
[pharsalus:34282] [ 2] /lib64/libc.so.6(abort+0x175) [0x3e7c234085]
[pharsalus:34282] [ 3] /usr/lib64/libstdc++.so.6(_ZN9__gnu_cxx27__verbose_terminate_handlerEv+0x12d) [0x3e83ebea5d]
[pharsalus:34282] [ 4] /usr/lib64/libstdc++.so.6() [0x3e83ebcbe6]
[pharsalus:34282] [ 5] /usr/lib64/libstdc++.so.6() [0x3e83ebcc13]
[pharsalus:34282] [ 6] /usr/lib64/libstdc++.so.6(__cxa_rethrow+0x46) [0x3e83ebcc96]
[pharsalus:34282] [ 7] ../../../lmp_openmpi(_ZN9LAMMPS_NS6FixATC11end_of_stepEv+0xb0) [0x6945c0]
[pharsalus:34282] [ 8] ../../../lmp_openmpi(_ZN9LAMMPS_NS6Modify11end_of_stepEv+0x79) [0x7ccc59]
[pharsalus:34282] [ 9] ../../../lmp_openmpi(_ZN9LAMMPS_NS6Verlet3runEi+0x37e) [0xa67a2e]
[pharsalus:34282] [10] ../../../lmp_openmpi(_ZN9LAMMPS_NS3Run7commandEiPPc+0x296) [0xa36906]
[pharsalus:34282] [11] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15command_creatorINS_3RunEEEvPNS_6LAMMPSEiPPc+0x33) [0x7a06c3]
[pharsalus:34282] [12] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15execute_commandEv+0x7a7) [0x79e187]
[pharsalus:34282] [13] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input4fileEv+0x63c) [0x7a016c]
[pharsalus:34282] [14] ../../../lmp_openmpi(main+0x49) [0x7ae0f9]
[pharsalus:34282] [15] /lib64/libc.so.6(__libc_start_main+0xfd) [0x3e7c21ecdd]
[pharsalus:34282] [16] ../../../lmp_openmpi() [0x53a009]
[pharsalus:34282] *** End of error message ***
[pharsalus:34283] [ 1] /lib64/libc.so.6(gsignal+0x35) [0x3e7c2328a5]
[pharsalus:34283] [ 2] /lib64/libc.so.6(abort+0x175) [0x3e7c234085]
[pharsalus:34283] [ 3] /usr/lib64/libstdc++.so.6(_ZN9__gnu_cxx27__verbose_terminate_handlerEv+0x12d) [0x3e83ebea5d]
[pharsalus:34283] [ 4] /usr/lib64/libstdc++.so.6() [0x3e83ebcbe6]
[pharsalus:34283] [ 5] /usr/lib64/libstdc++.so.6() [0x3e83ebcc13]
[pharsalus:34283] [ 6] /usr/lib64/libstdc++.so.6(__cxa_rethrow+0x46) [0x3e83ebcc96]
[pharsalus:34283] [ 7] ../../../lmp_openmpi(_ZN9LAMMPS_NS6FixATC11end_of_stepEv+0xb0) [0x6945c0]
[pharsalus:34283] [ 8] ../../../lmp_openmpi(_ZN9LAMMPS_NS6Modify11end_of_stepEv+0x79) [0x7ccc59]
[pharsalus:34283] [ 9] ../../../lmp_openmpi(_ZN9LAMMPS_NS6Verlet3runEi+0x37e) [0xa67a2e]
[pharsalus:34283] [10] ../../../lmp_openmpi(_ZN9LAMMPS_NS3Run7commandEiPPc+0x296) [0xa36906]
[pharsalus:34283] [11] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15command_creatorINS_3RunEEEvPNS_6LAMMPSEiPPc+0x33) [0x7a06c3]
[pharsalus:34283] [12] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15execute_commandEv+0x7a7) [0x79e187]
[pharsalus:34283] [13] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input4fileEv+0x63c) [0x7a016c]
[pharsalus:34283] [14] ../../../lmp_openmpi(main+0x49) [0x7ae0f9]
[pharsalus:34283] [15] /lib64/libc.so.6(__libc_start_main+0xfd) [0x3e7c21ecdd]
[pharsalus:34283] [16] ../../../lmp_openmpi() [0x53a009]
[pharsalus:34283] *** End of error message ***
[pharsalus:34281] [ 0] /lib64/libpthread.so.0() [0x3e7ce0f500]
[pharsalus:34281] [ 1] /lib64/libc.so.6(gsignal+0x35) [0x3e7c2328a5]
[pharsalus:34281] [ 2] /lib64/libc.so.6(abort+0x175) [0x3e7c234085]
[pharsalus:34281] [ 3] /usr/lib64/libstdc++.so.6(_ZN9__gnu_cxx27__verbose_terminate_handlerEv+0x12d) [0x3e83ebea5d]
[pharsalus:34281] [ 4] /usr/lib64/libstdc++.so.6() [0x3e83ebcbe6]
[pharsalus:34281] [ 5] /usr/lib64/libstdc++.so.6() [0x3e83ebcc13]
[pharsalus:34281] [ 6] /usr/lib64/libstdc++.so.6(__cxa_rethrow+0x46) [0x3e83ebcc96]
[pharsalus:34281] [ 7] ../../../lmp_openmpi(_ZN9LAMMPS_NS6FixATC11end_of_stepEv+0xb0) [0x6945c0]
[pharsalus:34281] [ 8] ../../../lmp_openmpi(_ZN9LAMMPS_NS6Modify11end_of_stepEv+0x79) [0x7ccc59]
[pharsalus:34281] [ 9] ../../../lmp_openmpi(_ZN9LAMMPS_NS6Verlet3runEi+0x37e) [0xa67a2e]
[pharsalus:34281] [10] ../../../lmp_openmpi(_ZN9LAMMPS_NS3Run7commandEiPPc+0x296) [0xa36906]
[pharsalus:34281] [11] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15command_creatorINS_3RunEEEvPNS_6LAMMPSEiPPc+0x33) [0x7a06c3]
[pharsalus:34281] [12] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15execute_commandEv+0x7a7) [0x79e187]
[pharsalus:34281] [13] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input4fileEv+0x63c) [0x7a016c]
[pharsalus:34281] [14] ../../../lmp_openmpi(main+0x49) [0x7ae0f9]
[pharsalus:34281] [15] /lib64/libc.so.6(__libc_start_main+0xfd) [0x3e7c21ecdd]
[pharsalus:34281] [16] ../../../lmp_openmpi() [0x53a009]
[pharsalus:34281] *** End of error message ***
[pharsalus:34280] [ 0] /lib64/libpthread.so.0() [0x3e7ce0f500]
[pharsalus:34280] [ 1] /lib64/libc.so.6(gsignal+0x35) [0x3e7c2328a5]
[pharsalus:34280] [ 2] /lib64/libc.so.6(abort+0x175) [0x3e7c234085]
[pharsalus:34280] [ 3] /usr/lib64/libstdc++.so.6(_ZN9__gnu_cxx27__verbose_terminate_handlerEv+0x12d) [0x3e83ebea5d]
[pharsalus:34280] [ 4] /usr/lib64/libstdc++.so.6() [0x3e83ebcbe6]
[pharsalus:34280] [ 5] /usr/lib64/libstdc++.so.6() [0x3e83ebcc13]
[pharsalus:34280] [ 6] /usr/lib64/libstdc++.so.6(__cxa_rethrow+0x46) [0x3e83ebcc96]
[pharsalus:34280] [ 7] ../../../lmp_openmpi(_ZN9LAMMPS_NS6FixATC11end_of_stepEv+0xb0) [0x6945c0]
[pharsalus:34280] [ 8] ../../../lmp_openmpi(_ZN9LAMMPS_NS6Modify11end_of_stepEv+0x79) [0x7ccc59]
[pharsalus:34280] [ 9] ../../../lmp_openmpi(_ZN9LAMMPS_NS6Verlet3runEi+0x37e) [0xa67a2e]
[pharsalus:34280] [10] ../../../lmp_openmpi(_ZN9LAMMPS_NS3Run7commandEiPPc+0x296) [0xa36906]
[pharsalus:34280] [11] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15command_creatorINS_3RunEEEvPNS_6LAMMPSEiPPc+0x33) [0x7a06c3]
[pharsalus:34280] [12] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15execute_commandEv+0x7a7) [0x79e187]
[pharsalus:34280] [13] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input4fileEv+0x63c) [0x7a016c]
[pharsalus:34280] [14] ../../../lmp_openmpi(main+0x49) [0x7ae0f9]
[pharsalus:34280] [15] /lib64/libc.so.6(__libc_start_main+0xfd) [0x3e7c21ecdd]
[pharsalus:34280] [16] ../../../lmp_openmpi() [0x53a009]
[pharsalus:34280] *** End of error message ***
[pharsalus:02295] [ 0] /lib64/libpthread.so.0() [0x3e7ce0f500]
[pharsalus:02295] [ 1] /lib64/libc.so.6(gsignal+0x35) [0x3e7c2328a5]
[pharsalus:02295] [ 2] /lib64/libc.so.6(abort+0x175) [0x3e7c234085]
[pharsalus:02295] [ 3] /usr/lib64/libstdc++.so.6(_ZN9__gnu_cxx27__verbose_terminate_handlerEv+0x12d) [0x3e83ebea5d]
[pharsalus:02295] [ 4] /usr/lib64/libstdc++.so.6() [0x3e83ebcbe6]
[pharsalus:02295] [ 5] /usr/lib64/libstdc++.so.6() [0x3e83ebcc13]
[pharsalus:02295] [ 6] /usr/lib64/libstdc++.so.6(__cxa_rethrow+0x46) [0x3e83ebcc96]
[pharsalus:02295] [ 7] ../../../lmp_openmpi(_ZN9LAMMPS_NS6FixATC11end_of_stepEv+0xb0) [0x696b60]
[pharsalus:02295] [ 8] ../../../lmp_openmpi(_ZN9LAMMPS_NS6Modify11end_of_stepEv+0x79) [0x7ce489]
[pharsalus:02295] [ 9] ../../../lmp_openmpi(_ZN9LAMMPS_NS6Verlet3runEi+0x37e) [0xa756de]
[pharsalus:02295] [10] ../../../lmp_openmpi(_ZN9LAMMPS_NS3Run7commandEiPPc+0x296) [0xa445b6]
[pharsalus:02295] [11] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15command_creatorINS_3RunEEEvPNS_6LAMMPSEiPPc+0x33) [0x7a1ec3]
[pharsalus:02295] [12] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15execute_commandEv+0x7a7) [0x79f987]
[pharsalus:02295] [13] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input4fileEv+0x63c) [0x7a196c]
[pharsalus:02295] [14] ../../../lmp_openmpi(main+0x49) [0x7af929]
[pharsalus:02295] [15] /lib64/libc.so.6(__libc_start_main+0xfd) [0x3e7c21ecdd]
[pharsalus:02295] [16] ../../../lmp_openmpi() [0x53b429]
[pharsalus:02295] *** End of error message ***
[pharsalus:02292] [ 0] /lib64/libpthread.so.0() [0x3e7ce0f500]
[pharsalus:02292] [ 1] /lib64/libc.so.6(gsignal+0x35) [0x3e7c2328a5]
[pharsalus:02292] [ 2] /lib64/libc.so.6(abort+0x175) [0x3e7c234085]
[pharsalus:02292] [ 3] /usr/lib64/libstdc++.so.6(_ZN9__gnu_cxx27__verbose_terminate_handlerEv+0x12d) [0x3e83ebea5d]
[pharsalus:02292] [ 4] /usr/lib64/libstdc++.so.6() [0x3e83ebcbe6]
[pharsalus:02292] [ 5] /usr/lib64/libstdc++.so.6() [0x3e83ebcc13]
[pharsalus:02292] [ 6] /usr/lib64/libstdc++.so.6(__cxa_rethrow+0x46) [0x3e83ebcc96]
[pharsalus:02292] [ 7] ../../../lmp_openmpi(_ZN9LAMMPS_NS6FixATC11end_of_stepEv+0xb0) [0x696b60]
[pharsalus:02292] [ 8] ../../../lmp_openmpi(_ZN9LAMMPS_NS6Modify11end_of_stepEv+0x79) [0x7ce489]
[pharsalus:02292] [ 9] ../../../lmp_openmpi(_ZN9LAMMPS_NS6Verlet3runEi+0x37e) [0xa756de]
[pharsalus:02292] [10] ../../../lmp_openmpi(_ZN9LAMMPS_NS3Run7commandEiPPc+0x296) [0xa445b6]
[pharsalus:02292] [11] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15command_creatorINS_3RunEEEvPNS_6LAMMPSEiPPc+0x33) [0x7a1ec3]
[pharsalus:02292] [12] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15execute_commandEv+0x7a7) [0x79f987]
[pharsalus:02292] [13] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input4fileEv+0x63c) [0x7a196c]
[pharsalus:02292] [14] ../../../lmp_openmpi(main+0x49) [0x7af929]
[pharsalus:02292] [15] /lib64/libc.so.6(__libc_start_main+0xfd) [0x3e7c21ecdd]
[pharsalus:02292] [16] ../../../lmp_openmpi() [0x53b429]
[pharsalus:02292] *** End of error message ***
[pharsalus:02293] [ 0] /lib64/libpthread.so.0() [0x3e7ce0f500]
[pharsalus:02293] [ 1] /lib64/libc.so.6(gsignal+0x35) [0x3e7c2328a5]
[pharsalus:02293] [ 2] /lib64/libc.so.6(abort+0x175) [0x3e7c234085]
[pharsalus:02293] [ 3] /usr/lib64/libstdc++.so.6(_ZN9__gnu_cxx27__verbose_terminate_handlerEv+0x12d) [0x3e83ebea5d]
[pharsalus:02293] [ 4] /usr/lib64/libstdc++.so.6() [0x3e83ebcbe6]
[pharsalus:02293] [ 5] /usr/lib64/libstdc++.so.6() [0x3e83ebcc13]
[pharsalus:02293] [ 6] /usr/lib64/libstdc++.so.6(__cxa_rethrow+0x46) [0x3e83ebcc96]
[pharsalus:02293] [ 7] ../../../lmp_openmpi(_ZN9LAMMPS_NS6FixATC11end_of_stepEv+0xb0) [0x696b60]
[pharsalus:02293] [ 8] ../../../lmp_openmpi(_ZN9LAMMPS_NS6Modify11end_of_stepEv+0x79) [0x7ce489]
[pharsalus:02293] [ 9] ../../../lmp_openmpi(_ZN9LAMMPS_NS6Verlet3runEi+0x37e) [0xa756de]
[pharsalus:02293] [10] ../../../lmp_openmpi(_ZN9LAMMPS_NS3Run7commandEiPPc+0x296) [0xa445b6]
[pharsalus:02293] [11] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15command_creatorINS_3RunEEEvPNS_6LAMMPSEiPPc+0x33) [0x7a1ec3]
[pharsalus:02293] [12] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15execute_commandEv+0x7a7) [0x79f987]
[pharsalus:02293] [13] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input4fileEv+0x63c) [0x7a196c]
[pharsalus:02293] [14] ../../../lmp_openmpi(main+0x49) [0x7af929]
[pharsalus:02293] [15] /lib64/libc.so.6(__libc_start_main+0xfd) [0x3e7c21ecdd]
[pharsalus:02293] [16] ../../../lmp_openmpi() [0x53b429]
[pharsalus:02293] *** End of error message ***
[pharsalus:02294] [ 0] /lib64/libpthread.so.0() [0x3e7ce0f500]
[pharsalus:02294] [ 1] /lib64/libc.so.6(gsignal+0x35) [0x3e7c2328a5]
[pharsalus:02294] [ 2] /lib64/libc.so.6(abort+0x175) [0x3e7c234085]
[pharsalus:02294] [ 3] /usr/lib64/libstdc++.so.6(_ZN9__gnu_cxx27__verbose_terminate_handlerEv+0x12d) [0x3e83ebea5d]
[pharsalus:02294] [ 4] /usr/lib64/libstdc++.so.6() [0x3e83ebcbe6]
[pharsalus:02294] [ 5] /usr/lib64/libstdc++.so.6() [0x3e83ebcc13]
[pharsalus:02294] [ 6] /usr/lib64/libstdc++.so.6(__cxa_rethrow+0x46) [0x3e83ebcc96]
[pharsalus:02294] [ 7] ../../../lmp_openmpi(_ZN9LAMMPS_NS6FixATC11end_of_stepEv+0xb0) [0x696b60]
[pharsalus:02294] [ 8] ../../../lmp_openmpi(_ZN9LAMMPS_NS6Modify11end_of_stepEv+0x79) [0x7ce489]
[pharsalus:02294] [ 9] ../../../lmp_openmpi(_ZN9LAMMPS_NS6Verlet3runEi+0x37e) [0xa756de]
[pharsalus:02294] [10] ../../../lmp_openmpi(_ZN9LAMMPS_NS3Run7commandEiPPc+0x296) [0xa445b6]
[pharsalus:02294] [11] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15command_creatorINS_3RunEEEvPNS_6LAMMPSEiPPc+0x33) [0x7a1ec3]
[pharsalus:02294] [12] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15execute_commandEv+0x7a7) [0x79f987]
[pharsalus:02294] [13] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input4fileEv+0x63c) [0x7a196c]
[pharsalus:02294] [14] ../../../lmp_openmpi(main+0x49) [0x7af929]
[pharsalus:02294] [15] /lib64/libc.so.6(__libc_start_main+0xfd) [0x3e7c21ecdd]
[pharsalus:02294] [16] ../../../lmp_openmpi() [0x53b429]
[pharsalus:02294] *** End of error message ***
--------------------------------------------------------------------------
mpirun noticed that process rank 1 with PID 34281 on node pharsalus exited on signal 6 (Aborted).
mpirun noticed that process rank 2 with PID 2294 on node pharsalus exited on signal 6 (Aborted).
--------------------------------------------------------------------------

2
examples/USER/atc/fluids/concentration.screen
View File

@ -1,4 +1,4 @@
LAMMPS (27 Aug 2013)
LAMMPS (30 Aug 2013)
units real
atom_style full # charge
### NOTE p p p is required for both lammps & atc since periodic images are employed in ExtrinsicModelElectrostatic::correct_electrostatic_forces

2
examples/USER/atc/fluids/conducting_interface.screen
View File

@ -1,4 +1,4 @@
LAMMPS (27 Aug 2013)
LAMMPS (30 Aug 2013)
units real
atom_style full
########### BEGIN PARAMETERS ####################################

2
examples/USER/atc/fluids/dielectric_interface.screen
View File

@ -1,4 +1,4 @@
LAMMPS (27 Aug 2013)
LAMMPS (30 Aug 2013)
units real
atom_style full
########### BEGIN PARAMETERS ####################################

16
examples/USER/atc/fluids/double_layer.screen
View File

@ -1,4 +1,4 @@
LAMMPS (27 Aug 2013)
LAMMPS (30 Aug 2013)
units metal
atom_style full
@ -178,14 +178,14 @@ Step E_pair E_mol TotEng Press fluidT
800 -9250.72 0 -9226.768 -55686.507 294.64934
900 -9251.0634 0 -9227.1621 -55774.601 292.41664
1000 -9250.8046 0 -9227.0389 -55778.639 286.45437
Loop time of 33.5833 on 4 procs for 1000 steps with 1982 atoms
Loop time of 29.457 on 4 procs for 1000 steps with 1982 atoms
Pair time (%) = 6.80929 (20.2758)
Bond time (%) = 0.000513554 (0.00152919)
Neigh time (%) = 0.0404075 (0.12032)
Comm time (%) = 0.282087 (0.839961)
Outpt time (%) = 0.0870072 (0.259079)
Other time (%) = 26.364 (78.5033)
Pair time (%) = 6.51268 (22.1092)
Bond time (%) = 0.000497997 (0.00169059)
Neigh time (%) = 0.0405927 (0.137803)
Comm time (%) = 0.125795 (0.427047)
Outpt time (%) = 0.0581216 (0.19731)
Other time (%) = 22.7193 (77.127)
Nlocal: 495.5 ave 976 max 63 min
Histogram: 2 0 0 0 0 0 0 0 1 1

32
examples/USER/atc/fluids/liquid_electrostatic.screen
View File

@ -1,4 +1,4 @@
LAMMPS (27 Aug 2013)
LAMMPS (30 Aug 2013)
units real
atom_style full
########### BEGIN PARAMETERS ####################################
@ -110,22 +110,22 @@ Setting up run ...
Memory usage per processor = 63.7188 Mbytes
Step CPU TotEng KinEng
0 0 35.202587 65.819079
100 0.12199497 35.132776 72.573174
200 0.24206901 37.926061 85.105883
300 0.36120915 43.306749 97.61592
400 0.4793551 50.460579 107.44276
500 0.59811211 58.987352 111.76417
600 0.71824908 68.996097 125.58655
700 0.88337517 79.481129 137.54934
800 1.2641912 89.704034 154.18784
Loop time of 1.26422 on 4 procs for 800 steps with 192 atoms
100 0.13389993 35.132776 72.573174
200 0.25630498 37.926061 85.105883
300 0.37974381 43.306749 97.61592
400 0.50396085 50.460579 107.44276
500 0.62712884 58.987352 111.76417
600 0.75213289 68.996097 125.58655
700 0.87788391 79.481129 137.54934
800 1.009974 89.704034 154.18784
Loop time of 1.01001 on 4 procs for 800 steps with 192 atoms
Pair time (%) = 0.0751083 (5.94106)
Bond time (%) = 0.000122607 (0.00969818)
Neigh time (%) = 0.0713789 (5.64606)
Comm time (%) = 0.0601243 (4.75583)
Outpt time (%) = 0.00367808 (0.290936)
Other time (%) = 1.05381 (83.3564)
Pair time (%) = 0.0733553 (7.26285)
Bond time (%) = 0.000121653 (0.0120448)
Neigh time (%) = 0.0668846 (6.62219)
Comm time (%) = 0.0512613 (5.07534)
Outpt time (%) = 0.00374603 (0.370892)
Other time (%) = 0.814638 (80.6567)
Nlocal: 48 ave 73 max 35 min
Histogram: 1 1 1 0 0 0 0 0 0 1

16
examples/USER/atc/fluids/opp_force.screen
View File

@ -1,4 +1,4 @@
LAMMPS (27 Aug 2013)
LAMMPS (30 Aug 2013)
units metal
variable E equal 20.0
variable nx equal 16
@ -121,14 +121,14 @@ Step TotEng Temp Press PotEng Fn Fp
800 17805.47 15491.378 14643513 16654.08 2644.7457 -2644.7457
900 20614.308 23711.81 16239209 18851.938 218.5282 -218.5282
1000 22067.741 26242.181 17175599 20117.302 -752.00587 752.00587
Loop time of 4.96026 on 4 procs for 1000 steps with 576 atoms
Loop time of 3.62172 on 4 procs for 1000 steps with 576 atoms
Pair time (%) = 1.38793 (27.9809)
Bond time (%) = 0.000217199 (0.00437879)
Neigh time (%) = 0.033968 (0.684803)
Comm time (%) = 0.29168 (5.88034)
Outpt time (%) = 0.00964534 (0.194453)
Other time (%) = 3.23682 (65.2551)
Pair time (%) = 1.48902 (41.1135)
Bond time (%) = 0.000212669 (0.00587205)
Neigh time (%) = 0.0337982 (0.933206)
Comm time (%) = 0.176507 (4.87357)
Outpt time (%) = 0.0090723 (0.250497)
Other time (%) = 1.91312 (52.8234)
Nlocal: 144 ave 144 max 144 min
Histogram: 4 0 0 0 0 0 0 0 0 0

62
examples/USER/atc/fluids/poisson.screen
View File

@ -1,4 +1,4 @@
LAMMPS (27 Aug 2013)
LAMMPS (30 Aug 2013)
units metal
variable E equal 20.0
variable nx equal 32
@ -78,14 +78,14 @@ Memory usage per processor = 48.9866 Mbytes
Step TotEng Temp Press PotEng Fx Fy
0 13388.811 0 12185513 13388.811 -11520 -5.4091662e-13
1 13388.811 0 12185513 13388.811 -11520 -5.4091662e-13
Loop time of 0.00829577 on 4 procs for 1 steps with 576 atoms
Loop time of 0.00854391 on 4 procs for 1 steps with 576 atoms
Pair time (%) = 0.00294286 (35.4742)
Bond time (%) = 4.76837e-07 (0.00574795)
Pair time (%) = 0.00297153 (34.7795)
Bond time (%) = 7.7486e-07 (0.00906916)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00044173 (5.32476)
Outpt time (%) = 0.00104153 (12.555)
Other time (%) = 0.00386918 (46.6403)
Comm time (%) = 0.000446737 (5.22872)
Outpt time (%) = 0.00115174 (13.4803)
Other time (%) = 0.00397313 (46.5024)
Nlocal: 144 ave 144 max 144 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -122,14 +122,14 @@ Memory usage per processor = 48.9866 Mbytes
Step TotEng Temp Press PotEng Fx Fy
1 13388.811 0 12185513 13388.811 -200361.27 6.719863e-13
2 13388.811 0 12185513 13388.811 -200361.27 6.719863e-13
Loop time of 0.00794274 on 4 procs for 1 steps with 576 atoms
Loop time of 0.00797898 on 4 procs for 1 steps with 576 atoms
Pair time (%) = 0.00293833 (36.9939)
Bond time (%) = 4.76837e-07 (0.00600344)
Pair time (%) = 0.00296175 (37.1195)
Bond time (%) = 2.38419e-07 (0.00298809)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000394285 (4.96409)
Outpt time (%) = 0.000862241 (10.8557)
Other time (%) = 0.0037474 (47.1803)
Comm time (%) = 0.000458777 (5.74982)
Outpt time (%) = 0.000847757 (10.6249)
Other time (%) = 0.00371045 (46.5028)
Nlocal: 144 ave 144 max 144 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -157,14 +157,14 @@ Memory usage per processor = 48.9866 Mbytes
Step TotEng Temp Press PotEng Fx Fy
2 13388.811 0 12185513 13388.811 -252475.24 1.1650611e-12
3 13388.811 0 12185513 13388.811 -252475.24 1.1650611e-12
Loop time of 0.00815225 on 4 procs for 1 steps with 576 atoms
Loop time of 0.00814193 on 4 procs for 1 steps with 576 atoms
Pair time (%) = 0.00293952 (36.0578)
Bond time (%) = 2.38419e-07 (0.00292458)
Pair time (%) = 0.0029577 (36.3268)
Bond time (%) = 2.98023e-07 (0.00366035)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000404 (4.95569)
Outpt time (%) = 0.000874519 (10.7273)
Other time (%) = 0.00393397 (48.2562)
Comm time (%) = 0.000454485 (5.58203)
Outpt time (%) = 0.000847459 (10.4086)
Other time (%) = 0.00388199 (47.679)
Nlocal: 144 ave 144 max 144 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -194,14 +194,14 @@ Memory usage per processor = 48.9866 Mbytes
Step TotEng Temp Press PotEng Fx Fy
3 13388.811 0 12185513 13388.811 -225709.12 9.1181426e-13
4 13388.811 0 12185513 13388.811 -225709.12 9.1181426e-13
Loop time of 0.00816631 on 4 procs for 1 steps with 576 atoms
Loop time of 0.00825572 on 4 procs for 1 steps with 576 atoms
Pair time (%) = 0.00293618 (35.9548)
Bond time (%) = 2.98023e-07 (0.00364942)
Pair time (%) = 0.00296426 (35.9055)
Bond time (%) = 7.15256e-07 (0.00866376)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00040102 (4.91066)
Outpt time (%) = 0.000861526 (10.5497)
Other time (%) = 0.00396729 (48.5811)
Comm time (%) = 0.000457525 (5.54192)
Outpt time (%) = 0.000843704 (10.2196)
Other time (%) = 0.00398952 (48.3243)
Nlocal: 144 ave 144 max 144 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -233,14 +233,14 @@ Memory usage per processor = 48.9866 Mbytes
Step TotEng Temp Press PotEng Fx Fy
4 13388.811 0 12185513 13388.811 4.3291948e-09 -1.4571568e-12
5 13388.811 0 12185513 13388.811 4.3364707e-09 -1.4571568e-12
Loop time of 0.0085628 on 4 procs for 1 steps with 576 atoms
Loop time of 0.00868404 on 4 procs for 1 steps with 576 atoms
Pair time (%) = 0.00296867 (34.6694)
Bond time (%) = 5.36442e-07 (0.00626479)
Pair time (%) = 0.00308079 (35.4764)
Bond time (%) = 2.38419e-07 (0.00274548)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000421822 (4.92621)
Outpt time (%) = 0.00109708 (12.8122)
Other time (%) = 0.00407469 (47.586)
Comm time (%) = 0.000677586 (7.80265)
Outpt time (%) = 0.000885546 (10.1974)
Other time (%) = 0.00403988 (46.5208)
Nlocal: 144 ave 144 max 144 min
Histogram: 4 0 0 0 0 0 0 0 0 0

28
examples/USER/atc/fluids/shear_flow.screen
View File

@ -1,4 +1,4 @@
LAMMPS (27 Aug 2013)
LAMMPS (30 Aug 2013)
Reading data file ...
orthogonal box = (-37.835 -16.215 -16.215) to (37.835 16.215 16.215)
4 by 1 by 1 MPI processor grid
@ -23,7 +23,7 @@ Memory usage per processor = 22.1391 Mbytes
Step CPU TotEng PotEng Temp
0 0 -1119.8507 -1407.9617 96.655262
100 0.45 -1119.83 -1407.8271 96.617057
200 0.89 -1119.801 -1400.4751 94.160328
200 0.9 -1119.801 -1400.4751 94.160328
300 1.4 -1119.7243 -1410.8861 97.67875
400 1.8 -1119.6585 -1408.2541 96.817832
500 2.3 -1119.6526 -1408.5674 96.92494
@ -36,19 +36,19 @@ Step CPU TotEng PotEng Temp
1200 5.5 -1118.8394 -1421.816 101.64237
1300 6 -1118.7366 -1420.5197 101.242
1400 6.5 -1118.6053 -1425.0807 102.81614
1500 7 -1118.4749 -1425.0429 102.84719
1600 7.5 -1118.3705 -1423.1478 102.24647
1700 9.5 -1118.2462 -1423.617 102.44557
1800 10 -1118.1114 -1423.039 102.29689
1900 10 -1117.9924 -1426.4671 103.48688
2000 11 -1117.8331 -1428.4478 104.20478
Loop time of 10.9724 on 4 procs for 2000 steps with 1288 atoms
1500 6.9 -1118.4749 -1425.0429 102.84719
1600 7.4 -1118.3705 -1423.1478 102.24647
1700 7.9 -1118.2462 -1423.617 102.44557
1800 8.4 -1118.1114 -1423.039 102.29689
1900 8.9 -1117.9924 -1426.4671 103.48688
2000 9.4 -1117.8331 -1428.4478 104.20478
Loop time of 9.35532 on 4 procs for 2000 steps with 1288 atoms
Pair time (%) = 4.18169 (38.1111)
Neigh time (%) = 1.87946 (17.129)
Comm time (%) = 1.92011 (17.4995)
Outpt time (%) = 0.00613421 (0.0559059)
Other time (%) = 2.98498 (27.2045)
Pair time (%) = 4.27875 (45.7361)
Neigh time (%) = 1.86423 (19.9269)
Comm time (%) = 1.39071 (14.8655)
Outpt time (%) = 0.00634527 (0.0678253)
Other time (%) = 1.81528 (19.4037)
Nlocal: 322 ave 345 max 307 min
Histogram: 1 1 0 1 0 0 0 0 0 1

10
examples/USER/atc/fluids/shear_no_atoms.screen
View File

@ -1,4 +1,4 @@
LAMMPS (27 Aug 2013)
LAMMPS (30 Aug 2013)
Lattice spacing in x,y,z = 1.5874 1.5874 1.5874
Created orthogonal box = (-79.3701 0 0) to (79.3701 1.5874 1.5874)
4 by 1 by 1 MPI processor grid
@ -69,13 +69,13 @@ Step Temp E_pair E_mol TotEng Press
4800 0 0 0 0 0
4900 0 0 0 0 0
5000 0 0 0 0 0
Loop time of 5.90287 on 4 procs for 5000 steps with 0 atoms
Loop time of 6.00257 on 4 procs for 5000 steps with 0 atoms
Pair time (%) = 0 (0)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00379241 (0.0642468)
Outpt time (%) = 0.0137936 (0.233677)
Other time (%) = 5.88528 (99.7021)
Comm time (%) = 0.00341374 (0.0568713)
Outpt time (%) = 0.015508 (0.258356)
Other time (%) = 5.98365 (99.6848)
Nlocal: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0