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-1.4462900 70.9143000 72.6195000 21.2685000 + 32304 2 -1.4465900 73.2880000 71.5766000 24.7098000 + 32305 1 2.8814200 71.0926000 71.1063000 27.6861000 + 32306 1 2.8866900 68.1073000 68.1149000 31.1387000 + 32307 1 2.8874800 70.5982000 73.5816000 29.4095000 + 32308 1 2.8841300 73.5892000 70.5925000 32.8759000 + 32309 2 -1.4445600 70.8116000 70.1134000 28.9369000 + 32310 2 -1.4410600 68.4187000 69.1091000 32.4033000 + 32311 2 -1.4427200 71.5877000 73.2763000 30.6508000 + 32312 2 -1.4428400 72.6047000 70.8910000 34.1223000 + 32313 2 -1.4502900 70.1119000 70.7950000 26.4493000 + 32314 2 -1.4412600 69.1066000 68.4266000 29.9123000 + 32315 2 -1.4460500 70.9145000 72.6136000 28.2024000 + 32316 2 -1.4446500 73.2810000 71.5960000 31.6584000 + 32317 1 2.8932300 71.1056000 71.0929000 34.6103000 + 32318 1 2.8875000 68.1066000 68.1066000 38.0763000 + 32319 1 2.8896600 70.5986000 73.5851000 36.3317000 + 32320 1 2.8901600 73.5784000 70.5918000 39.8028000 + 32321 2 -1.4362100 70.8183000 70.1272000 35.8361000 + 32322 2 -1.4505600 68.4095000 69.0847000 39.3084000 + 32323 2 -1.4503100 71.5736000 73.2938000 37.5926000 + 32324 2 -1.4477800 72.6240000 70.9110000 41.0384000 + 32325 2 -1.4344100 70.1252000 70.8173000 33.3857000 + 32326 2 -1.4445200 69.1098000 68.4128000 36.8525000 + 32327 2 -1.4457900 70.9031000 72.5988000 35.1122000 + 32328 2 -1.4486600 73.2750000 71.5803000 38.5662000 + 32329 1 2.8876100 71.1059000 71.1023000 41.5319000 + 32330 1 2.8852600 68.1055000 68.1225000 44.9913000 + 32331 1 2.8904900 70.6035000 73.5743000 43.2603000 + 32332 1 2.8904000 73.5768000 70.5986000 46.7253000 + 32333 2 -1.4496600 70.7996000 70.1180000 42.7713000 + 32334 2 -1.4438600 68.4144000 69.0914000 46.2445000 + 32335 2 -1.4503400 71.5884000 73.2942000 44.4877000 + 32336 2 -1.4458000 72.6228000 70.8975000 47.9700000 + 32337 2 -1.4427500 70.1270000 70.8158000 40.3081000 + 32338 2 -1.4457600 69.1076000 68.4049000 43.7513000 + 32339 2 -1.4378200 70.8910000 72.6025000 42.0438000 + 32340 2 -1.4453700 73.2991000 71.5899000 45.5022000 + 32341 1 2.8848300 71.0915000 71.1029000 48.4584000 + 32342 1 2.8879000 68.1079000 68.1139000 51.9042000 + 32343 1 2.8870600 70.5955000 73.5741000 50.1793000 + 32344 1 2.8860600 73.5859000 70.6031000 53.6445000 + 32345 2 -1.4472200 70.8141000 70.1180000 49.7092000 + 32346 2 -1.4442300 68.4096000 69.1019000 53.1652000 + 32347 2 -1.4484000 71.5938000 73.2793000 51.4273000 + 32348 2 -1.4486400 72.6036000 70.8969000 54.8770000 + 32349 2 -1.4485000 70.1242000 70.7967000 47.2331000 + 32350 2 -1.4426400 69.0992000 68.4150000 50.6771000 + 32351 2 -1.4494500 70.9192000 72.6154000 48.9453000 + 32352 2 -1.4421000 73.2862000 71.5937000 52.4289000 + 32353 1 2.8886300 71.0979000 71.1021000 55.3680000 + 32354 1 2.8933600 68.1118000 68.1145000 58.8293000 + 32355 1 2.8939200 70.6053000 73.5864000 57.1032000 + 32356 1 2.8902400 73.5794000 70.5959000 60.5635000 + 32357 2 -1.4447600 70.7946000 70.1376000 56.6112000 + 32358 2 -1.4423400 68.4291000 69.0884000 60.0680000 + 32359 2 -1.4438200 71.5869000 73.3025000 58.3404000 + 32360 2 -1.4458500 72.6247000 70.8984000 61.7937000 + 32361 2 -1.4417000 70.1180000 70.7990000 54.1520000 + 32362 2 -1.4413100 69.0991000 68.4250000 57.6169000 + 32363 2 -1.4435000 70.9120000 72.6273000 55.8787000 + 32364 2 -1.4506900 73.2787000 71.5815000 59.3399000 + 32365 1 2.8831400 71.0913000 71.1018000 62.3016000 + 32366 1 2.8956600 68.1120000 68.1170000 65.7472000 + 32367 1 2.8840400 70.6017000 73.5762000 64.0341000 + 32368 1 2.8914400 73.5846000 70.5988000 67.4960000 + 32369 2 -1.4497700 70.7994000 70.1108000 63.5285000 + 32370 2 -1.4379300 68.4304000 69.0886000 66.9834000 + 32371 2 -1.4490100 71.5943000 73.2807000 65.2747000 + 32372 2 -1.4402700 72.6158000 70.9208000 68.7253000 + 32373 2 -1.4478800 70.1336000 70.8130000 61.0506000 + 32374 2 -1.4382400 69.0909000 68.4308000 64.5251000 + 32375 2 -1.4533400 70.9093000 72.6222000 62.7840000 + 32376 2 -1.4440200 73.2780000 71.5865000 66.2721000 + 32377 1 2.8903500 71.1054000 71.0991000 69.2092000 + 32378 1 2.8860300 68.1223000 68.1106000 72.6797000 + 32379 1 2.8871200 70.5976000 73.5752000 70.9447000 + 32380 1 2.8900300 73.5893000 70.6073000 74.4005000 + 32381 2 -1.4441900 70.8077000 70.1394000 70.4612000 + 32382 2 -1.4437100 68.4085000 69.1055000 73.9300000 + 32383 2 -1.4486500 71.5935000 73.2781000 72.1854000 + 32384 2 -1.4524300 72.6171000 70.9211000 75.6506000 + 32385 2 -1.4491300 70.1337000 70.7934000 67.9975000 + 32386 2 -1.4464600 69.0963000 68.4232000 71.4464000 + 32387 2 -1.4402000 70.9067000 72.6092000 69.7323000 + 32388 2 -1.4448900 73.2809000 71.5836000 73.1856000 + 32389 1 2.8869900 71.0882000 71.0891000 76.1337000 + 32390 1 2.8898700 68.1209000 68.1104000 79.6080000 + 32391 1 2.8933600 70.5911000 73.5846000 77.8605000 + 32392 1 2.8875900 73.5862000 70.6049000 81.3216000 + 32393 2 -1.4409500 70.8034000 70.1169000 77.3930000 + 32394 2 -1.4456400 68.4049000 69.0872000 80.8270000 + 32395 2 -1.4428000 71.5860000 73.2975000 79.1017000 + 32396 2 -1.4398700 72.6234000 70.9152000 82.5729000 + 32397 2 -1.4419600 70.1150000 70.8034000 74.9193000 + 32398 2 -1.4429000 69.1058000 68.4243000 78.3658000 + 32399 2 -1.4436600 70.9009000 72.6100000 76.6320000 + 32400 2 -1.4475700 73.2785000 71.5723000 80.1169000 diff --git a/bench-accel/bench_comb/ffield.comb b/bench-accel/bench_comb/ffield.comb new file mode 100644 index 0000000000..eba2f7c62c --- /dev/null +++ b/bench-accel/bench_comb/ffield.comb @@ -0,0 +1,97 @@ +# COMB parameters for various elements (Si, Cu, Hf, Ti, O) and mixtures (their oxides and alloys) +# Edited by Tzu-Ray Shan from MSE, Univ. FL in Apr 2010 +# +# Elements currently available: Si, Cu, Hf, Ti +# Oxides currently available: Si-O, Cu-O, Hf-O, Ti-O +# Other interactions available: Cu-Ti, Cu-Si, Si-Hf +# +# Si parameter set from (JG Yu, SB Sinnott, SR Phillpot, Phys. Rev. B 75 085311 2007) +# ,and (TR Shan, BD Devine, SR Phillpot, SB Sinnott, to be sub to Phys. Rev. B) +# O parameter set from (TR Shan, BD Devine, SB Sinnott, SR Phillpot, Phys. Rev. B 81 125328 2010) +# Cu parameter set from (BD Devine, TR Shan, SB Sinnott, SR Phillpot, to be sub to Phys. Rev. B) +# Hf parameter set from (TR Shan, BD Devine, SB Sinnott, SR Phillpot, Phys. Rev. B 81 125328 2010) +# Ti parameter set from (TR Shan, SR Phillpot, SB Sinnott, in preparation) +# +# Multiple entries can be added to this file, LAMMPS reads the ones it needs +# Only M-O are added in the potential table, using mixing rules to generate desired alloy (A-B) parameters +# 8 entries for a desired A-B type: AAA, BBB, AAB, ABA, ABB, BAA, BBA, BBA +# 27 entries for a system containing three elements A, B and C +# These entries are in LAMMPS "metal" units +# +Hf Hf Hf 1 0 1 0 1.011011 0.046511 0.959614 0.959614 55.9421 55.9421 3.85 0.20 2.069563 2.069563 707.53 707.53 0 0 0.008 0 0 0 1 1 1 1 -4 4 0.26152 -0.25918 -4 4 0.26152 -0.25918 0 3.139520d0 0 0.009410d0 0 0.679131 -3.92875 -3.92875 4.83958 4.83958 12 0 +Ti Ti Ti 1 0 1 0 1.255016 0.089078 1.226342 1.226342 99.3916 99.3916 3.43 0.05 2.082408 2.082408 546.386 546.386 0 0 0.0084 0 0 0 1 1 1 1 -4 4 2.508854 -2.511416 -4 4 2.508854 -2.511416 0 2.46820415900968 0 0.151351003255176 0 0.873685 0.392632 0.392632 1.78349 1.78349 12 0 +O O O 1 6.6 1 -0.229 1 2 2.68 2.68 260.893 260.893 2.8 0.2 5.36 5.36 3326.69 3326.69 0 0 0 0 0 0 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -1.8349 5.5046 0.00148 -0.00112 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -3.922011 0.971086 0.971086 12 0 +Cu Cu Cu 1 0 1 0 1 0.140835 1.681711 1.681711 146.987 146.987 3.0 0.05 2.794608 2.794608 952.693 952.693 0.077 0.0095 0 0 0 0 1 1 1 1 -6 2 0.1677645 -0.161007 -6 2 0.1677645 -0.161007 0 5.946437 0 0 0 0.454784 0.72571 0.72571 0.274649 0.274649 12 0 +Si Si Si 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 1.7322 471.18 471.18 2.90 0.10 2.4799 2.4799 1830.8 1830.8 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -4 4 1.651725 -1.658949 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -0.499378 2.999911 2.999911 12 0 +Zr Zr Zr 1 0 1 0 1 0 0.929 0.929 39.9454 39.9454 3.8 0.31 1.857 1.857 382.6 382.6 0 0 0 0 0 0 1 1 1 1 -4 4 1.64 -1.5 -4 4 1.64 -1.5 0 3.139520d0 0 0.009410d0 0 0.679131 -3.92875 -3.92875 4.83958 4.83958 12 0 +U U U 1 0 1 0 4.346966 0.77617 0.832 0.832 162.6 162.6 3.9 0.15 1.835 1.835 795.6 795.6 0 0 0 0 0 0 1 1 1 1 -4 4 2 -2 -4 4 2 -2 0 3.139520d0 0 0.009410d0 0 0.679131 -3.92875 -3.92875 4.83958 4.83958 12 0 +# +Si O O 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 2.68 471.18 260.893 2.80 0.25 2.4799 5.36 1830.8 3326.69 0 0 0 109.47 0.3122 0 1 1 1 1 -4 4 1.651725 -1.658949 -1.8349 5.5046 0.00148 -0.00112 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -3.922011 2.999911 0.971086 12 0 +O Si Si 1 6.6 1 -0.229 1 2 2.68 1.7322 260.893 471.18 2.80 0.25 5.36 2.4799 3326.69 1830.8 0 0 0 143.73 2.6 0 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -4 4 1.651725 -1.658949 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -0.499378 0.971086 2.999911 12 0 +Si O Si 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 2.68 471.18 260.893 2.80 0.25 2.4799 5.36 1830.8 3326.69 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -1.8349 5.5046 0.00148 -0.00112 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -3.922011 2.999911 0.971086 12 0 +O Si O 1 6.6 1 -0.229 1 2 2.68 1.7322 260.893 471.18 3.20 0.25 5.36 2.4799 3326.69 1830.8 0 0 0 0 0 0 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -4 4 1.651725 -1.658949 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -0.499378 0.971086 2.999911 12 0 +Si Si O 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 1.7322 471.18 471.18 2.80 0.25 2.4799 2.4799 1830.8 1830.8 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -4 4 1.651725 -1.658949 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -0.499378 2.999911 2.999911 12 0 +O O Si 1 6.6 1 -0.229 1 2 2.68 2.68 260.893 260.893 2.80 0.25 5.36 5.36 3326.69 3326.69 0 0 0 0 0 0 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -1.8349 5.5046 0.00148 -0.00112 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -3.922011 0.971086 0.971086 12 0 +# +Si Cu Cu 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 1.681711 471.18 146.987 3.05 0.15 2.4799 2.794608 1830.8 952.693 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -7 1 0.1677645 -0.161007 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 0.72571 2.999911 0.274649 12 0 +Cu Si Si 1 0 1 0 1 0.140835 1.681711 1.7322 146.987 471.18 3.05 0.15 2.794608 2.4799 952.693 1830.8 0 0 0 0 0 0 1 1 1 1 -7 1 0.1677645 -0.161007 -4 4 1.651725 -1.658949 0 5.946437 0 0 0 0.454784 0.72571 -0.499378 0.274649 2.999911 12 0 +Si Cu Si 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 1.681711 471.18 146.987 3.05 0.15 2.4799 2.794608 1830.8 952.693 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -7 1 0.1677645 -0.161007 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 0.72571 2.999911 0.274649 12 0 +Cu Si Cu 1 0 1 0 1 0.140835 1.681711 1.7322 146.987 471.18 3.05 0.15 2.794608 2.4799 952.693 1830.8 0 0 0 0 0 0 1 1 1 1 -7 1 0.1677645 -0.161007 -4 4 1.651725 -1.658949 0 5.946437 0 0 0 0.454784 0.72571 -0.499378 0.274649 2.999911 12 0 +Si Si Cu 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 1.7322 471.18 471.18 2.90 0.10 2.4799 2.4799 1830.8 1830.8 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -4 4 1.651725 -1.658949 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -0.499378 2.999911 2.999911 12 0 +Cu Cu Si 1 0 1 0 1 0.140835 1.681711 1.681711 146.987 146.987 3.25 0.10 2.794608 2.794608 952.693 952.693 0 0 0 0 0 0 1 1 1 1 -7 1 0.1677645 -0.161007 -7 1 0.1677645 -0.161007 0 5.946437 0 0 0 0.454784 0.72571 0.72571 0.274649 0.274649 12 0 +# +Si O Cu 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 2.68 471.18 260.893 2.80 0.25 2.4799 5.36 1830.8 3326.69 0 0 0 0 0 0 1.276957 0.452693 1.032042 1.354486 -4 4 1.651725 -1.658949 -1.8349 5.5046 0.00148 -0.00112 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -3.922011 2.999911 0.971086 12 0 +Cu O Si 1 0 1 0 1 0.140835 1.681711 2.68 146.987 260.893 2.55 0.10 2.794608 5.36 952.693 3326.69 0 0 0 0 0 0 0.100000 1.097775 0.584713 1.666072 -7 1 0.1677645 -0.161007 -1.8349 5.5046 0.00148 -0.00112 0 5.946437 0 0 0 0.454784 0.72571 -3.922011 0.274649 0.971086 12 0 +Si Cu O 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 1.681711 471.18 146.987 3.05 0.15 2.4799 2.794608 1830.8 952.693 0 0 0 0 0 0 1.276957 0.452693 1.032042 1.354486 -4 4 1.651725 -1.658949 -7 1 0.1677645 -0.161007 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 0.72571 2.999911 0.274649 12 0 +Cu Si O 1 0 1 0 1 0.140835 1.681711 1.7322 146.987 471.18 3.05 0.15 2.794608 2.4799 952.693 1830.8 0 0 0 0 0 0 1.0 1.0 1.0 1.0 -7 1 0.1677645 -0.161007 -4 4 1.651725 -1.658949 0 5.946437 0 0 0 0.454784 0.72571 -0.499378 0.274649 2.999911 12 0 +O Si Cu 1 6.6 1 -0.229 1 2 2.68 1.7322 260.893 471.18 2.80 0.25 5.36 2.4799 3326.69 1830.8 0 0 0 0 0 0 1.0 1.0 1.0 1.0 -1.8349 5.5046 0.00148 -0.00112 -4 4 1.651725 -1.658949 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -0.499378 0.971086 2.999911 12 0 +O Cu Si 1 6.6 1 -0.229 1 2 2.68 1.681711 260.893 146.987 2.55 0.10 5.36 2.794608 3326.69 952.693 0 0 0 0 0 0 0.100000 1.097775 0.584713 1.666072 -1.8349 5.5046 0.00148 -0.00112 -7 1 0.1677645 -0.161007 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 0.72571 0.971086 0.274649 12 0 +# +Cu O O 1 0 1 0 1 0.140835 1.681711 2.68 146.987 260.893 2.80 0.15 2.794608 5.36 952.693 3326.69 0 0 0 180.0 2.518789 0 0.100000 1.097775 0.584713 1.666072 -6 2 0.1677645 -0.161007 -1.8349 5.5046 0.00148 -0.00112 0 5.946437 0 0 0 0.454784 0.72571 -3.922011 0.274649 0.971086 12 0 +O Cu Cu 1 6.6 1 -0.229 1 2 2.68 1.681711 260.893 146.987 2.80 0.15 5.36 2.794608 3326.69 952.693 0 0 0 109.47 0.007858 0 0.100000 1.097775 0.584713 1.666072 -1.8349 5.5046 0.00148 -0.00112 -6 2 0.1677645 -0.161007 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 0.72571 0.971086 0.274649 12 0 +Cu O Cu 1 0 1 0 1 0.140835 1.681711 2.68 146.987 260.893 2.80 0.15 2.794608 5.36 952.693 3326.69 0 0 0 0 0 0 0.100000 1.097775 0.584713 1.666072 -6 2 0.1677645 -0.161007 -1.8349 5.5046 0.00148 -0.00112 0 5.946437 0 0 0 0.454784 0.72571 -3.922011 0.274649 0.971086 12 0 +O Cu O 1 6.6 1 -0.229 1 2 2.68 1.681711 260.893 146.987 2.80 0.15 5.36 2.794608 3326.69 952.693 0 0 0 0 0 0 0.100000 1.097775 0.584713 1.666072 -1.8349 5.5046 0.00148 -0.00112 -6 2 0.1677645 -0.161007 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 0.72571 0.971086 0.274649 12 0 +Cu Cu O 1 0 1 0 1 0.140835 1.681711 1.681711 146.987 146.987 3.30 0.15 2.794608 2.794608 952.693 952.693 0 0 0 0 0 0 1 1 1 1 -6 2 0.1677645 -0.161007 -6 2 0.1677645 -0.161007 0 5.946437 0 0 0 0.454784 0.72571 0.72571 0.274649 0.274649 12 0 +O O Cu 1 6.6 1 -0.229 1 2 2.68 2.68 260.893 260.893 2.80 0.20 5.36 5.36 3326.69 3326.69 0 0 0 0 0 0 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -1.8349 5.5046 0.00148 -0.00112 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -3.922011 0.971086 0.971086 12 0 +# +Si Hf Hf 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 0.959614 471.18 55.9421 3.26 0.15 2.4799 2.069563 1830.8 707.53 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -4 4 0.26152 -0.25918 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -3.92875 2.999911 4.83958 12 0 +Hf Si Si 1 0 1 0 1.011011 0.046511 0.959614 1.7322 55.9421 471.18 3.26 0.15 2.069563 2.4799 707.53 1830.8 0 0 0 0 0 0 1 1 1 1 -4 4 0.26152 -0.25918 -4 4 1.651725 -1.658949 0 3.13952 0 0.00941 0 0.719131 -3.92875 -0.499378 4.83958 2.999911 12 0 +Si Hf Si 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 0.959614 471.18 55.9421 3.26 0.15 2.4799 2.069563 1830.8 707.53 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -4 4 0.26152 -0.25918 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -3.92875 2.999911 4.83958 12 0 +Hf Si Hf 1 0 1 0 1.011011 0.046511 0.959614 1.7322 55.9421 471.18 3.26 0.15 2.069563 2.4799 707.53 1830.8 0 0 0 0 0 0 1 1 1 1 -4 4 0.26152 -0.25918 -4 4 1.651725 -1.658949 0 3.13952 0 0.00941 0 0.719131 -3.92875 -0.499378 4.83958 2.999911 12 0 +Si Si Hf 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 1.7322 471.18 471.18 3.26 0.15 2.4799 2.4799 1830.8 1830.8 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -4 4 1.651725 -1.658949 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -0.499378 2.999911 2.999911 12 0 +Hf Hf Si 1 0 1 0 1.011011 0.046511 0.959614 0.959614 55.9421 55.9421 3.26 0.15 2.069563 2.069563 707.53 707.53 0 0 0 0 0 0 1 1 1 1 -4 4 0.26152 -0.25918 -4 4 0.26152 -0.25918 0 3.13952 0 0.00941 0 0.719131 -3.92875 -3.92875 4.83958 4.83958 12 0 +# +Si O Hf 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 2.68 471.18 260.893 3.196 0.21 2.4799 5.36 1830.8 3326.69 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -1.8349 5.5046 0.00148 -0.00112 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -3.922011 2.999911 0.971086 12 0 +Hf O Si 1 0 1 0 1.011011 0.046511 0.959614 2.68 55.9421 260.893 3.196 0.21 2.069563 5.36 707.53 3326.69 0 0 0 0 0 0.28 1 1 1 1 -4 4 0.26152 -0.25918 -1.8349 5.5046 0.00148 -0.00112 0 3.13952 0 0.00941 0 0.719131 -3.92875 -3.922011 4.83958 0.971086 12 0.32 +Si Hf O 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 0.959614 471.18 55.9421 3.26 0.15 2.4799 2.069563 1830.8 707.53 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -4 4 0.26152 -0.25918 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -3.92875 2.999911 4.83958 12 0 +Hf Si O 1 0 1 0 1.011011 0.046511 0.959614 1.7322 55.9421 471.18 3.26 0.15 2.069563 2.4799 707.53 1830.8 0 0 0 0 0 0 1 1 1 1 -4 4 0.26152 -0.25918 -4 4 1.651725 -1.658949 0 3.13952 0 0.00941 0 0.719131 -3.92875 -0.499378 4.83958 2.999911 12 0 +O Si Hf 1 6.6 1 -0.229 1 2 2.68 1.7322 260.893 471.18 3.196 0.21 5.36 2.4799 3326.69 1830.8 0 0 0 0 0 0 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -4 4 1.651725 -1.658949 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -0.499378 0.971086 2.999911 12 0 +O Hf Si 1 6.6 1 -0.229 1 2 2.68 0.959614 260.893 55.9421 3.196 0.21 5.36 2.069563 3326.69 707.53 0 0 0 0 0 0.28 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -4 4 0.26152 -0.25918 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -3.92875 0.971086 4.83958 12 0.30 +# +Hf O O 1 0 1 0 1.011011 0.046511 0.959614 2.68 55.9421 260.893 3.30 0.075 2.069563 5.36 707.53 3326.69 0 0 0 0 0 0.28 1 1 1 1 -4 4 0.26152 -0.25918 -1.8349 5.5046 0.00148 -0.00112 0 3.13952 0 0.00941 0 0.679131 -3.92875 -3.922011 4.83958 0.971086 12 0.32 +O Hf Hf 1 6.6 1 -0.229 1 2 2.68 0.959614 260.893 55.9421 3.30 0.075 5.36 2.069563 3326.69 707.53 0 0 0 0 0 0.28 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -4 4 0.26152 -0.25918 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -3.92875 0.971086 4.83958 12 0.32 +Hf O Hf 1 0 1 0 1.011011 0.046511 0.959614 2.68 55.9421 260.893 3.30 0.075 2.069563 5.36 707.53 3326.69 0 0 0 0 0 0.28 1 1 1 1 -4 4 0.26152 -0.25918 -1.8349 5.5046 0.00148 -0.00112 0 3.13952 0 0.00941 0 0.679131 -3.92875 -3.922011 4.83958 0.971086 12 0.32 +O Hf O 1 6.6 1 -0.229 1 2 2.68 0.959614 260.893 55.9421 3.30 0.075 5.36 2.069563 3326.69 707.53 0 0 0 0 0 0.28 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -4 4 0.26152 -0.25918 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -3.92875 0.971086 4.83958 12 0.32 +Hf Hf O 1 0 1 0 1.011011 0.046511 0.959614 0.959614 55.9421 55.9421 3.30 0.075 2.069563 2.069563 707.53 707.53 0 0 0 0 0 0.0 1 1 1 1 -4 4 0.26152 -0.25918 -4 4 0.26152 -0.25918 0 3.13952 0 0.00941 0 0.679131 -3.92875 -3.92875 4.83958 4.83958 12 0.0 +O O Hf 1 6.6 1 -0.229 1 2 2.68 2.68 260.893 260.893 2.80 0.10 5.36 5.36 3326.69 3326.69 0 0 0 0 0 0.0 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -1.8349 5.5046 0.00148 -0.00112 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -3.922011 0.971086 0.971086 12 0.0 +# +Ti O O 1 0 1 0 1.255016 0.089078 1.226342 2.68 99.3916 260.893 3.25 0.10 2.082408 5.36 546.386 3326.69 0 0 0 90 0.403105 8.45 0.088406 0.969934 0.296577 1.326746 -4 4 2.508854 -2.511416 -1.8349 5.5046 0.00148 -0.00112 0 1.943430774 0 0.254695274 0 0.873685 0.392632 -3.922011 1.78349 0.971086 12 0 +O Ti Ti 1 6.6 1 -0.229 1 2 2.68 1.226342 260.893 99.3916 3.25 0.10 5.36 2.082408 3326.69 546.386 0 0 0 130.54 0.202777 8.45 0.088406 0.969934 0.296577 1.326746 -1.8349 5.5046 0.00148 -0.00112 -4 4 2.508854 -2.511416 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 0.392632 0.971086 1.78349 12 0 +Ti O Ti 1 0 1 0 1.255016 0.089078 1.226342 2.68 99.3916 260.893 3.25 0.10 2.082408 5.36 546.386 3326.69 0 0 0 0 0 8.45 0.088406 0.969934 0.296577 1.326746 -4 4 2.508854 -2.511416 -1.8349 5.5046 0.00148 -0.00112 0 1.943430774 0 0.254695274 0 0.873685 0.392632 -3.922011 1.78349 0.971086 12 0 +O Ti O 1 6.6 1 -0.229 1 2 2.68 1.226342 260.893 99.3916 3.25 0.10 5.36 2.082408 3326.69 546.386 0 0 0 0 0 8.45 0.088406 0.969934 0.296577 1.326746 -1.8349 5.5046 0.00148 -0.00112 -4 4 2.508854 -2.511416 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 0.392632 0.971086 1.78349 12 0 +Ti Ti O 1 0 1 0 1.255016 0.089078 1.226342 1.226342 99.3916 99.3916 3.43 0.05 2.082408 2.082408 546.386 546.386 0 0 0 0 0 0 1 1 1 1 -4 4 2.508854 -2.511416 -4 4 2.508854 -2.511416 0 1.943430774 0 0.254695274 0 0.873685 0.392632 0.392632 1.78349 1.78349 12 0 +O O Ti 1 6.6 1 -0.229 1 2 2.68 2.68 260.893 260.893 2.80 0.10 5.36 5.36 3326.69 3326.69 0 0 0 0 0 0 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -1.8349 5.5046 0.00148 -0.00112 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -3.922011 0.971086 0.971086 12 0 +# +Ti Cu Cu 1 0 1 0 1.255016 0.089078 1.226342 1.681711 99.3916 146.987 4.45 0.10 2.082408 2.794608 546.386 952.693 0 0 0 0 0 0 0.098179 1.662238 0.104821 10.000363 -4 4 2.508854 -2.511416 -7.2 0.8 0.1677645 -0.161007 0 1.943430774 0 0.254695274 0 0.873685 0.392632 0.72571 1.78349 0.274649 12 0 +Cu Ti Ti 1 0 1 0 1 0.140835 1.681711 1.226342 146.987 99.3916 4.45 0.10 2.794608 2.082408 952.693 546.386 0 0 0 0 0 0 0.098179 1.662238 0.104821 10.000363 -7.2 0.8 0.1677645 -0.161007 -4 4 2.508854 -2.511416 0 5.946437 0 0 0 0.454784 0.72571 0.392632 0.274649 1.78349 12 0 +Ti Cu Ti 1 0 1 0 1.255016 0.089078 1.226342 1.681711 99.3916 146.987 4.45 0.10 2.082408 2.794608 546.386 952.693 0 0 0 0 0 0 0.098179 1.662238 0.104821 10.000363 -4 4 2.508854 -2.511416 -7.2 0.8 0.1677645 -0.161007 0 1.943430774 0 0.254695274 0 0.873685 0.392632 0.72571 1.78349 0.274649 12 0 +Cu Ti Cu 1 0 1 0 1 0.140835 1.681711 1.226342 146.987 99.3916 4.45 0.10 2.794608 2.082408 952.693 546.386 0 0 0 0 0 0 0.098179 1.662238 0.104821 10.000363 -7.2 0.8 0.1677645 -0.161007 -4 4 2.508854 -2.511416 0 5.946437 0 0 0 0.454784 0.72571 0.392632 0.274649 1.78349 12 0 +Ti Ti Cu 1 0 1 0 1.255016 0.089078 1.226342 1.226342 99.3916 99.3916 3.41 0.15 2.082408 2.082408 546.386 546.386 0 0 0 0 0 0 1 1 1 1 -4 4 2.508854 -2.511416 -4 4 2.508854 -2.511416 0 1.943430774 0 0.254695274 0 0.873685 0.392632 0.392632 1.78349 1.78349 12 0 +Cu Cu Ti 1 0 1 0 1 0.140835 1.681711 1.681711 146.987 146.987 3.25 0.10 2.794608 2.794608 952.693 952.693 0 0 0 0 0 0 1 1 1 1 -7.2 0.8 0.1677645 -0.161007 -7.2 0.8 0.1677645 -0.161007 0 5.946437 0 0 0 0.454784 0.72571 0.72571 0.274649 0.274649 12 0 +# +Ti O Cu 1 0 1 0 1.255016 0.089078 1.226342 2.68 99.3916 260.893 3.25 0.10 2.082408 5.36 546.386 3326.69 0 0 0 0 0 8.45 0.088406 0.969934 0.296577 1.326746 -4 4 2.508854 -2.511416 -1.8349 5.5046 0.00148 -0.00112 0 1.943430774 0 0.254695274 0 0.873685 0.392632 -3.922011 1.78349 0.971086 12 0 +Cu O Ti 1 0 1 0 1 0.140835 1.681711 2.68 146.987 260.893 2.55 0.10 2.794608 5.36 952.693 3326.69 0 0 0 0 0 0 0.100000 1.097775 0.584713 1.666072 -7.2 0.8 0.1677645 -0.161007 -1.8349 5.5046 0.00148 -0.00112 0 5.946437 0 0 0 0.454784 0.72571 -3.922011 0.274649 0.971086 12 0 +Ti Cu O 1 0 1 0 1.255016 0.089078 1.226342 1.681711 99.3916 146.987 4.45 0.10 2.082408 2.794608 546.386 952.693 0 0 0 0 0 0 0.098179 1.662238 0.104821 10.000363 -4 4 2.508854 -2.511416 -7.2 0.8 0.1677645 -0.161007 0 1.943430774 0 0.254695274 0 0.873685 0.392632 0.72571 1.78349 0.274649 12 0 +Cu Ti O 1 0 1 0 1 0.140835 1.681711 1.226342 146.987 99.3916 4.45 0.10 2.794608 2.082408 952.693 546.386 0 0 0 0 0 0 0.098179 1.662238 0.104821 10.000363 -7.2 0.8 0.1677645 -0.161007 -4 4 2.508854 -2.511416 0 5.946437 0 0 0 0.454784 0.72571 0.392632 0.274649 1.78349 12 0 +O Ti Cu 1 6.6 1 -0.229 1 2 2.68 1.226342 260.893 99.3916 3.25 0.10 5.36 2.082408 3326.69 546.386 0 0 0 0 0 0.00 0.088406 0.969934 0.296577 1.326746 -1.8349 5.5046 0.00148 -0.00112 -4 4 2.508854 -2.511416 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 0.392632 0.971086 1.78349 12 0 +O Cu Ti 1 6.6 1 -0.229 1 2 2.68 1.681711 260.893 146.987 2.55 0.10 5.36 2.794608 3326.69 952.693 0 0 0 0 0 0 0.100000 1.097775 0.584713 1.666072 -1.8349 5.5046 0.00148 -0.00112 -7.2 0.8 0.1677645 -0.161007 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 0.72571 0.971086 0.274649 12 0 diff --git a/bench-accel/bench_comb/fq.out.1 b/bench-accel/bench_comb/fq.out.1 new file mode 100644 index 0000000000..cd6845f205 --- /dev/null +++ b/bench-accel/bench_comb/fq.out.1 @@ -0,0 +1,283 @@ +Charge equilibration on step 0 + iteration: 0, enegtot 1.408, enegmax 0.441856, fq deviation: 0.0226842 + iteration: 1, enegtot 1.41012, enegmax 0.321618, fq deviation: 0.0105061 + iteration: 2, enegtot 1.41104, enegmax 0.258004, fq deviation: 0.00774323 + iteration: 3, enegtot 1.41165, enegmax 0.218898, fq deviation: 0.00628081 + iteration: 4, enegtot 1.41208, enegmax 0.19629, fq deviation: 0.00522459 + iteration: 5, enegtot 1.41242, enegmax 0.177041, fq deviation: 0.00440536 + iteration: 6, enegtot 1.41269, enegmax 0.16019, fq deviation: 0.00374755 + iteration: 7, enegtot 1.41291, enegmax 0.14521, fq deviation: 0.00320775 + iteration: 8, enegtot 1.41309, enegmax 0.131778, fq deviation: 0.00275928 + iteration: 9, enegtot 1.41325, enegmax 0.119672, fq deviation: 0.00238319 + iteration: 10, enegtot 1.41338, enegmax 0.108726, fq deviation: 0.00206568 + iteration: 11, enegtot 1.41349, enegmax 0.0988115, fq deviation: 0.00179635 + iteration: 12, enegtot 1.41359, enegmax 0.0898196, fq deviation: 0.00156677 + iteration: 13, enegtot 1.41367, enegmax 0.0816582, fq deviation: 0.00137008 + iteration: 14, enegtot 1.41374, enegmax 0.0742471, fq deviation: 0.00120049 + iteration: 15, enegtot 1.41381, enegmax 0.0675148, fq deviation: 0.00105341 + iteration: 16, enegtot 1.41386, enegmax 0.061398, fq deviation: 0.000925409 + iteration: 17, enegtot 1.41391, enegmax 0.0558395, fq deviation: 0.000813824 + iteration: 18, enegtot 1.41395, enegmax 0.0507878, fq deviation: 0.000716332 + iteration: 19, enegtot 1.41398, enegmax 0.0461964, fq deviation: 0.000631111 + iteration: 20, enegtot 1.41401, enegmax 0.0420229, fq deviation: 0.000556571 + iteration: 21, enegtot 1.41404, enegmax 0.0382293, fq deviation: 0.000491316 + iteration: 22, enegtot 1.41407, enegmax 0.0347807, fq deviation: 0.000434184 + iteration: 23, enegtot 1.41409, enegmax 0.0316455, fq deviation: 0.000384132 + iteration: 24, enegtot 1.4141, enegmax 0.0287952, fq deviation: 0.000340197 + iteration: 25, enegtot 1.41412, enegmax 0.0262037, fq deviation: 0.000301563 + iteration: 26, enegtot 1.41413, enegmax 0.0238473, fq deviation: 0.000267524 + iteration: 27, enegtot 1.41415, enegmax 0.0217046, fq deviation: 0.000237497 + iteration: 28, enegtot 1.41416, enegmax 0.019756, fq deviation: 0.000210969 + iteration: 29, enegtot 1.41417, enegmax 0.0179839, fq deviation: 0.000187485 + iteration: 30, enegtot 1.41417, enegmax 0.0163721, fq deviation: 0.000166684 + iteration: 31, enegtot 1.41418, enegmax 0.014906, fq deviation: 0.000148259 + iteration: 32, enegtot 1.41419, enegmax 0.0135723, fq deviation: 0.00013194 + iteration: 33, enegtot 1.41419, enegmax 0.012359, fq deviation: 0.000117474 + iteration: 34, enegtot 1.4142, enegmax 0.011255, fq deviation: 0.000104642 + iteration: 35, enegtot 1.4142, enegmax 0.0102506, fq deviation: 9.32525e-05 +Charges converged in 36 iterations to 0.0000831391 tolerance +Charge equilibration on step 10 + iteration: 0, enegtot 1.41222, enegmax 0.28617, fq deviation: 0.0531427 + iteration: 1, enegtot 1.41223, enegmax 0.163407, fq deviation: 0.0324897 + iteration: 2, enegtot 1.41224, enegmax 0.125646, fq deviation: 0.0227732 + iteration: 3, enegtot 1.41225, enegmax 0.102262, fq deviation: 0.0168955 + iteration: 4, enegtot 1.41226, enegmax 0.0846942, fq deviation: 0.0129961 + iteration: 5, enegtot 1.41227, enegmax 0.0711309, fq deviation: 0.0102563 + iteration: 6, enegtot 1.41228, enegmax 0.060391, fq deviation: 0.00824493 + iteration: 7, enegtot 1.41229, enegmax 0.0517056, fq deviation: 0.00672262 + iteration: 8, enegtot 1.4123, enegmax 0.0445645, fq deviation: 0.00554279 + iteration: 9, enegtot 1.4123, enegmax 0.0386166, fq deviation: 0.00461203 + iteration: 10, enegtot 1.41231, enegmax 0.0336111, fq deviation: 0.00386622 + iteration: 11, enegtot 1.41232, enegmax 0.0296819, fq deviation: 0.00326097 + iteration: 12, enegtot 1.41233, enegmax 0.0266962, fq deviation: 0.00276373 + iteration: 13, enegtot 1.41234, enegmax 0.0240487, fq deviation: 0.00235206 + iteration: 14, enegtot 1.41234, enegmax 0.0216928, fq deviation: 0.00200895 + iteration: 15, enegtot 1.41235, enegmax 0.01959, fq deviation: 0.00172117 + iteration: 16, enegtot 1.41235, enegmax 0.0179566, fq deviation: 0.00147848 + iteration: 17, enegtot 1.41236, enegmax 0.0165157, fq deviation: 0.00127294 + iteration: 18, enegtot 1.41236, enegmax 0.015195, fq deviation: 0.0010981 + iteration: 19, enegtot 1.41237, enegmax 0.0139834, fq deviation: 0.000948995 + iteration: 20, enegtot 1.41237, enegmax 0.0128709, fq deviation: 0.000821496 + iteration: 21, enegtot 1.41238, enegmax 0.0118487, fq deviation: 0.000712198 + iteration: 22, enegtot 1.41238, enegmax 0.0109091, fq deviation: 0.000618295 + iteration: 23, enegtot 1.41238, enegmax 0.010045, fq deviation: 0.000537463 +Charges converged in 24 iterations to 0.0004677660 tolerance +Charge equilibration on step 20 + iteration: 0, enegtot 1.41587, enegmax 0.246229, fq deviation: 0.0457792 + iteration: 1, enegtot 1.41582, enegmax 0.145775, fq deviation: 0.0280549 + iteration: 2, enegtot 1.41579, enegmax 0.118504, fq deviation: 0.0198107 + iteration: 3, enegtot 1.41577, enegmax 0.09798, fq deviation: 0.0148311 + iteration: 4, enegtot 1.41576, enegmax 0.0823668, fq deviation: 0.0115182 + iteration: 5, enegtot 1.41575, enegmax 0.0701497, fq deviation: 0.00917744 + iteration: 6, enegtot 1.41575, enegmax 0.0603428, fq deviation: 0.00744544 + iteration: 7, enegtot 1.41575, enegmax 0.052305, fq deviation: 0.00612411 + iteration: 8, enegtot 1.41575, enegmax 0.0456099, fq deviation: 0.00509174 + iteration: 9, enegtot 1.41575, enegmax 0.039963, fq deviation: 0.00426951 + iteration: 10, enegtot 1.41575, enegmax 0.035153, fq deviation: 0.00360376 + iteration: 11, enegtot 1.41575, enegmax 0.0310232, fq deviation: 0.00305782 + iteration: 12, enegtot 1.41575, enegmax 0.0278042, fq deviation: 0.00260575 + iteration: 13, enegtot 1.41576, enegmax 0.0256086, fq deviation: 0.00222814 + iteration: 14, enegtot 1.41576, enegmax 0.0236005, fq deviation: 0.00191074 + iteration: 15, enegtot 1.41576, enegmax 0.0217597, fq deviation: 0.00164248 + iteration: 16, enegtot 1.41576, enegmax 0.0200697, fq deviation: 0.00141492 + iteration: 17, enegtot 1.41577, enegmax 0.018516, fq deviation: 0.00122119 + iteration: 18, enegtot 1.41577, enegmax 0.0170862, fq deviation: 0.00105579 + iteration: 19, enegtot 1.41577, enegmax 0.0157693, fq deviation: 0.000914181 + iteration: 20, enegtot 1.41577, enegmax 0.0145559, fq deviation: 0.00079267 + iteration: 21, enegtot 1.41578, enegmax 0.0134372, fq deviation: 0.000688231 + iteration: 22, enegtot 1.41578, enegmax 0.0124054, fq deviation: 0.000598267 + iteration: 23, enegtot 1.41578, enegmax 0.0114536, fq deviation: 0.000520659 + iteration: 24, enegtot 1.41578, enegmax 0.0105754, fq deviation: 0.000453619 +Charges converged in 25 iterations to 0.0003956283 tolerance +Charge equilibration on step 30 + iteration: 0, enegtot 1.4261, enegmax 0.204341, fq deviation: 0.0360483 + iteration: 1, enegtot 1.426, enegmax 0.124111, fq deviation: 0.0220726 + iteration: 2, enegtot 1.42595, enegmax 0.0917312, fq deviation: 0.0157163 + iteration: 3, enegtot 1.42591, enegmax 0.0765434, fq deviation: 0.0118896 + iteration: 4, enegtot 1.42588, enegmax 0.0659138, fq deviation: 0.00933495 + iteration: 5, enegtot 1.42585, enegmax 0.0573642, fq deviation: 0.00751372 + iteration: 6, enegtot 1.42583, enegmax 0.050258, fq deviation: 0.00615824 + iteration: 7, enegtot 1.42582, enegmax 0.0442788, fq deviation: 0.00511431 + iteration: 8, enegtot 1.42581, enegmax 0.0391859, fq deviation: 0.00428835 + iteration: 9, enegtot 1.4258, enegmax 0.0348019, fq deviation: 0.00362199 + iteration: 10, enegtot 1.42579, enegmax 0.0309956, fq deviation: 0.00307612 + iteration: 11, enegtot 1.42578, enegmax 0.0276682, fq deviation: 0.00262297 + iteration: 12, enegtot 1.42578, enegmax 0.0252325, fq deviation: 0.00224387 + iteration: 13, enegtot 1.42577, enegmax 0.0233126, fq deviation: 0.00192466 + iteration: 14, enegtot 1.42577, enegmax 0.0215486, fq deviation: 0.00165445 + iteration: 15, enegtot 1.42577, enegmax 0.019925, fq deviation: 0.00142472 + iteration: 16, enegtot 1.42576, enegmax 0.0184286, fq deviation: 0.00122887 + iteration: 17, enegtot 1.42576, enegmax 0.0170478, fq deviation: 0.0010615 + iteration: 18, enegtot 1.42576, enegmax 0.0157728, fq deviation: 0.000918071 + iteration: 19, enegtot 1.42576, enegmax 0.0145947, fq deviation: 0.000794926 + iteration: 20, enegtot 1.42576, enegmax 0.0135057, fq deviation: 0.000689053 + iteration: 21, enegtot 1.42576, enegmax 0.0124987, fq deviation: 0.000597907 + iteration: 22, enegtot 1.42576, enegmax 0.0115673, fq deviation: 0.000519355 + iteration: 23, enegtot 1.42576, enegmax 0.0107057, fq deviation: 0.000451552 +Charges converged in 24 iterations to 0.0003929472 tolerance +Charge equilibration on step 40 + iteration: 0, enegtot 1.44396, enegmax 0.148331, fq deviation: 0.0257508 + iteration: 1, enegtot 1.44385, enegmax 0.092927, fq deviation: 0.0158789 + iteration: 2, enegtot 1.44378, enegmax 0.0717753, fq deviation: 0.0115201 + iteration: 3, enegtot 1.44372, enegmax 0.0612039, fq deviation: 0.00891786 + iteration: 4, enegtot 1.44367, enegmax 0.05374, fq deviation: 0.00717534 + iteration: 5, enegtot 1.44363, enegmax 0.0473901, fq deviation: 0.00591572 + iteration: 6, enegtot 1.4436, enegmax 0.0419772, fq deviation: 0.0049546 + iteration: 7, enegtot 1.44357, enegmax 0.0373247, fq deviation: 0.0041911 + iteration: 8, enegtot 1.44354, enegmax 0.0332906, fq deviation: 0.0035681 + iteration: 9, enegtot 1.44352, enegmax 0.0297658, fq deviation: 0.00305137 + iteration: 10, enegtot 1.4435, enegmax 0.026667, fq deviation: 0.00261802 + iteration: 11, enegtot 1.44348, enegmax 0.0239294, fq deviation: 0.00225161 + iteration: 12, enegtot 1.44347, enegmax 0.0215015, fq deviation: 0.00194018 + iteration: 13, enegtot 1.44346, enegmax 0.0196705, fq deviation: 0.00167451 + iteration: 14, enegtot 1.44344, enegmax 0.0182095, fq deviation: 0.00144725 + iteration: 15, enegtot 1.44344, enegmax 0.0168624, fq deviation: 0.00125236 + iteration: 16, enegtot 1.44343, enegmax 0.0156186, fq deviation: 0.00108495 + iteration: 17, enegtot 1.44342, enegmax 0.0144691, fq deviation: 0.000940854 + iteration: 18, enegtot 1.44341, enegmax 0.0134061, fq deviation: 0.000816664 + iteration: 19, enegtot 1.44341, enegmax 0.0124225, fq deviation: 0.000709507 + iteration: 20, enegtot 1.4434, enegmax 0.0115121, fq deviation: 0.000616985 + iteration: 21, enegtot 1.4434, enegmax 0.0106691, fq deviation: 0.000537002 +Charges converged in 22 iterations to 0.0004677794 tolerance +Charge equilibration on step 50 + iteration: 0, enegtot 1.46991, enegmax 0.108891, fq deviation: 0.0188092 + iteration: 1, enegtot 1.46979, enegmax 0.0746733, fq deviation: 0.0125576 + iteration: 2, enegtot 1.46971, enegmax 0.0634705, fq deviation: 0.0097697 + iteration: 3, enegtot 1.46963, enegmax 0.0543445, fq deviation: 0.00799702 + iteration: 4, enegtot 1.46957, enegmax 0.046765, fq deviation: 0.0066895 + iteration: 5, enegtot 1.46951, enegmax 0.040406, fq deviation: 0.00566089 + iteration: 6, enegtot 1.46946, enegmax 0.0350328, fq deviation: 0.0048278 + iteration: 7, enegtot 1.46942, enegmax 0.0304667, fq deviation: 0.00414008 + iteration: 8, enegtot 1.46938, enegmax 0.0265674, fq deviation: 0.00356475 + iteration: 9, enegtot 1.46934, enegmax 0.0232227, fq deviation: 0.00307913 + iteration: 10, enegtot 1.46931, enegmax 0.0206081, fq deviation: 0.00266658 + iteration: 11, enegtot 1.46928, enegmax 0.0185935, fq deviation: 0.00231439 + iteration: 12, enegtot 1.46926, enegmax 0.016786, fq deviation: 0.00201264 + iteration: 13, enegtot 1.46924, enegmax 0.0155003, fq deviation: 0.00175323 + iteration: 14, enegtot 1.46922, enegmax 0.0143587, fq deviation: 0.00152964 + iteration: 15, enegtot 1.4692, enegmax 0.0133047, fq deviation: 0.00133648 + iteration: 16, enegtot 1.46918, enegmax 0.0123307, fq deviation: 0.00116931 + iteration: 17, enegtot 1.46917, enegmax 0.0114299, fq deviation: 0.00102435 + iteration: 18, enegtot 1.46916, enegmax 0.0105963, fq deviation: 0.000898463 +Charges converged in 19 iterations to 0.0007889955 tolerance +Charge equilibration on step 60 + iteration: 0, enegtot 1.50357, enegmax 0.106212, fq deviation: 0.0208698 + iteration: 1, enegtot 1.50346, enegmax 0.077998, fq deviation: 0.0147951 + iteration: 2, enegtot 1.50337, enegmax 0.0670422, fq deviation: 0.0115424 + iteration: 3, enegtot 1.50328, enegmax 0.0573725, fq deviation: 0.00938987 + iteration: 4, enegtot 1.50321, enegmax 0.0491129, fq deviation: 0.00783102 + iteration: 5, enegtot 1.50313, enegmax 0.0421411, fq deviation: 0.0066339 + iteration: 6, enegtot 1.50307, enegmax 0.0362734, fq deviation: 0.00567905 + iteration: 7, enegtot 1.50301, enegmax 0.0313289, fq deviation: 0.0048971 + iteration: 8, enegtot 1.50295, enegmax 0.0271486, fq deviation: 0.00424532 + iteration: 9, enegtot 1.5029, enegmax 0.0235997, fq deviation: 0.00369582 + iteration: 10, enegtot 1.50286, enegmax 0.0205732, fq deviation: 0.00322848 + iteration: 11, enegtot 1.50282, enegmax 0.0179807, fq deviation: 0.00282802 + iteration: 12, enegtot 1.50279, enegmax 0.0157506, fq deviation: 0.00248337 + iteration: 13, enegtot 1.50276, enegmax 0.0138248, fq deviation: 0.00218547 + iteration: 14, enegtot 1.50273, enegmax 0.0121559, fq deviation: 0.00192697 + iteration: 15, enegtot 1.5027, enegmax 0.010705, fq deviation: 0.00170184 + iteration: 16, enegtot 1.50268, enegmax 0.00944014, fq deviation: 0.00150516 + iteration: 17, enegtot 1.50266, enegmax 0.00833472, fq deviation: 0.00133293 + iteration: 18, enegtot 1.50264, enegmax 0.00743792, fq deviation: 0.0011818 + iteration: 19, enegtot 1.50263, enegmax 0.00683527, fq deviation: 0.00104894 +Charges converged in 20 iterations to 0.0009319344 tolerance +Charge equilibration on step 70 + iteration: 0, enegtot 1.54367, enegmax 0.14879, fq deviation: 0.0285686 + iteration: 1, enegtot 1.54357, enegmax 0.102723, fq deviation: 0.0196153 + iteration: 2, enegtot 1.54348, enegmax 0.0772203, fq deviation: 0.0147869 + iteration: 3, enegtot 1.54339, enegmax 0.0592551, fq deviation: 0.0116847 + iteration: 4, enegtot 1.5433, enegmax 0.0493565, fq deviation: 0.00953762 + iteration: 5, enegtot 1.54322, enegmax 0.0428692, fq deviation: 0.00796636 + iteration: 6, enegtot 1.54314, enegmax 0.0376335, fq deviation: 0.00676617 + iteration: 7, enegtot 1.54307, enegmax 0.0330564, fq deviation: 0.00581474 + iteration: 8, enegtot 1.543, enegmax 0.0290645, fq deviation: 0.00504048 + iteration: 9, enegtot 1.54295, enegmax 0.0255846, fq deviation: 0.00439729 + iteration: 10, enegtot 1.54289, enegmax 0.0225491, fq deviation: 0.00385473 + iteration: 11, enegtot 1.54285, enegmax 0.0198982, fq deviation: 0.00339161 + iteration: 12, enegtot 1.5428, enegmax 0.0175796, fq deviation: 0.0029933 + iteration: 13, enegtot 1.54277, enegmax 0.0155483, fq deviation: 0.00264836 + iteration: 14, enegtot 1.54273, enegmax 0.0137659, fq deviation: 0.00234802 + iteration: 15, enegtot 1.5427, enegmax 0.0121992, fq deviation: 0.00208519 + iteration: 16, enegtot 1.54267, enegmax 0.0108202, fq deviation: 0.00185433 + iteration: 17, enegtot 1.54265, enegmax 0.00960885, fq deviation: 0.00165095 + iteration: 18, enegtot 1.54263, enegmax 0.00861149, fq deviation: 0.00147138 + iteration: 19, enegtot 1.54261, enegmax 0.00771752, fq deviation: 0.0013125 + iteration: 20, enegtot 1.54259, enegmax 0.00691629, fq deviation: 0.00117168 + iteration: 21, enegtot 1.54257, enegmax 0.0061982, fq deviation: 0.00104663 +Charges converged in 22 iterations to 0.0009354084 tolerance +Charge equilibration on step 80 + iteration: 0, enegtot 1.58839, enegmax 0.191933, fq deviation: 0.0367463 + iteration: 1, enegtot 1.5883, enegmax 0.130893, fq deviation: 0.0244662 + iteration: 2, enegtot 1.5882, enegmax 0.0965541, fq deviation: 0.0180024 + iteration: 3, enegtot 1.5881, enegmax 0.0726665, fq deviation: 0.0139302 + iteration: 4, enegtot 1.58801, enegmax 0.058413, fq deviation: 0.0111745 + iteration: 5, enegtot 1.58792, enegmax 0.0504077, fq deviation: 0.00920161 + iteration: 6, enegtot 1.58783, enegmax 0.0439034, fq deviation: 0.00772858 + iteration: 7, enegtot 1.58776, enegmax 0.0382668, fq deviation: 0.00658943 + iteration: 8, enegtot 1.58769, enegmax 0.0333935, fq deviation: 0.00567997 + iteration: 9, enegtot 1.58762, enegmax 0.0291815, fq deviation: 0.00493806 + iteration: 10, enegtot 1.58757, enegmax 0.0255378, fq deviation: 0.00432093 + iteration: 11, enegtot 1.58751, enegmax 0.0223809, fq deviation: 0.00379963 + iteration: 12, enegtot 1.58747, enegmax 0.0196888, fq deviation: 0.00335412 + iteration: 13, enegtot 1.58743, enegmax 0.0175879, fq deviation: 0.0029696 + iteration: 14, enegtot 1.58739, enegmax 0.0157358, fq deviation: 0.00263557 + iteration: 15, enegtot 1.58735, enegmax 0.0140981, fq deviation: 0.00234352 + iteration: 16, enegtot 1.58732, enegmax 0.0126459, fq deviation: 0.00208705 + iteration: 17, enegtot 1.5873, enegmax 0.0113552, fq deviation: 0.00186098 + iteration: 18, enegtot 1.58727, enegmax 0.0102053, fq deviation: 0.00166106 + iteration: 19, enegtot 1.58725, enegmax 0.00917893, fq deviation: 0.00148384 + iteration: 20, enegtot 1.58723, enegmax 0.00826135, fq deviation: 0.00132642 + iteration: 21, enegtot 1.58721, enegmax 0.00743979, fq deviation: 0.0011863 + iteration: 22, enegtot 1.5872, enegmax 0.00670328, fq deviation: 0.0010615 +Charges converged in 23 iterations to 0.0009501716 tolerance +Charge equilibration on step 90 + iteration: 0, enegtot 1.63562, enegmax 0.222157, fq deviation: 0.0433316 + iteration: 1, enegtot 1.63552, enegmax 0.141394, fq deviation: 0.0281747 + iteration: 2, enegtot 1.63541, enegmax 0.102446, fq deviation: 0.0204226 + iteration: 3, enegtot 1.6353, enegmax 0.0784377, fq deviation: 0.0156027 + iteration: 4, enegtot 1.6352, enegmax 0.0665052, fq deviation: 0.0123673 + iteration: 5, enegtot 1.6351, enegmax 0.0583987, fq deviation: 0.0100793 + iteration: 6, enegtot 1.63501, enegmax 0.051244, fq deviation: 0.00838973 + iteration: 7, enegtot 1.63493, enegmax 0.0450059, fq deviation: 0.00709907 + iteration: 8, enegtot 1.63486, enegmax 0.0395953, fq deviation: 0.00608135 + iteration: 9, enegtot 1.63479, enegmax 0.0349078, fq deviation: 0.00525885 + iteration: 10, enegtot 1.63473, enegmax 0.0308421, fq deviation: 0.00458266 + iteration: 11, enegtot 1.63468, enegmax 0.027307, fq deviation: 0.00401719 + iteration: 12, enegtot 1.63463, enegmax 0.0242243, fq deviation: 0.00353713 + iteration: 13, enegtot 1.63459, enegmax 0.0215276, fq deviation: 0.00312521 + iteration: 14, enegtot 1.63455, enegmax 0.0191612, fq deviation: 0.00276891 + iteration: 15, enegtot 1.63451, enegmax 0.0170787, fq deviation: 0.00245889 + iteration: 16, enegtot 1.63448, enegmax 0.0154383, fq deviation: 0.0021875 + iteration: 17, enegtot 1.63445, enegmax 0.0139987, fq deviation: 0.00194909 + iteration: 18, enegtot 1.63443, enegmax 0.0127016, fq deviation: 0.00173877 + iteration: 19, enegtot 1.63441, enegmax 0.0115316, fq deviation: 0.00155264 + iteration: 20, enegtot 1.63439, enegmax 0.0104749, fq deviation: 0.00138753 + iteration: 21, enegtot 1.63437, enegmax 0.0095196, fq deviation: 0.00124079 + iteration: 22, enegtot 1.63435, enegmax 0.00865527, fq deviation: 0.00111013 +Charges converged in 23 iterations to 0.0009936596 tolerance +Charge equilibration on step 100 + iteration: 0, enegtot 1.68324, enegmax 0.238615, fq deviation: 0.047334 + iteration: 1, enegtot 1.68312, enegmax 0.146701, fq deviation: 0.0301916 + iteration: 2, enegtot 1.68299, enegmax 0.108004, fq deviation: 0.0216587 + iteration: 3, enegtot 1.68287, enegmax 0.0827517, fq deviation: 0.0164081 + iteration: 4, enegtot 1.68276, enegmax 0.072101, fq deviation: 0.0129119 + iteration: 5, enegtot 1.68266, enegmax 0.0626812, fq deviation: 0.0104521 + iteration: 6, enegtot 1.68257, enegmax 0.0544898, fq deviation: 0.00864617 + iteration: 7, enegtot 1.68248, enegmax 0.0474311, fq deviation: 0.00727289 + iteration: 8, enegtot 1.68241, enegmax 0.0418189, fq deviation: 0.00619665 + iteration: 9, enegtot 1.68234, enegmax 0.0376673, fq deviation: 0.00533328 + iteration: 10, enegtot 1.68228, enegmax 0.0340084, fq deviation: 0.00462598 + iteration: 11, enegtot 1.68223, enegmax 0.0307644, fq deviation: 0.00403709 + iteration: 12, enegtot 1.68218, enegmax 0.0278747, fq deviation: 0.00354072 + iteration: 13, enegtot 1.68213, enegmax 0.0252906, fq deviation: 0.00311759 + iteration: 14, enegtot 1.6821, enegmax 0.0229726, fq deviation: 0.00275373 + iteration: 15, enegtot 1.68206, enegmax 0.0208878, fq deviation: 0.00243895 + iteration: 16, enegtot 1.68203, enegmax 0.0190087, fq deviation: 0.00216466 + iteration: 17, enegtot 1.682, enegmax 0.0173118, fq deviation: 0.0019247 + iteration: 18, enegtot 1.68198, enegmax 0.0157771, fq deviation: 0.0017139 + iteration: 19, enegtot 1.68196, enegmax 0.0143871, fq deviation: 0.00152809 + iteration: 20, enegtot 1.68194, enegmax 0.0131266, fq deviation: 0.00136387 + iteration: 21, enegtot 1.68192, enegmax 0.0119824, fq deviation: 0.00121829 + iteration: 22, enegtot 1.6819, enegmax 0.0109428, fq deviation: 0.00108908 +Charges converged in 23 iterations to 0.0009741279 tolerance diff --git a/bench-accel/bench_comb/fq.out.4 b/bench-accel/bench_comb/fq.out.4 new file mode 100644 index 0000000000..c3069b7ed5 --- /dev/null +++ b/bench-accel/bench_comb/fq.out.4 @@ -0,0 +1,284 @@ +Charge equilibration on step 0 + iteration: 0, enegtot 1.408, enegmax 0.441856, fq deviation: 0.0226842 + iteration: 1, enegtot 1.40996, enegmax 0.321776, fq deviation: 0.0106135 + iteration: 2, enegtot 1.41084, enegmax 0.258091, fq deviation: 0.00779453 + iteration: 3, enegtot 1.41142, enegmax 0.218979, fq deviation: 0.00632476 + iteration: 4, enegtot 1.41184, enegmax 0.196359, fq deviation: 0.00526479 + iteration: 5, enegtot 1.41216, enegmax 0.177102, fq deviation: 0.00444324 + iteration: 6, enegtot 1.41242, enegmax 0.160244, fq deviation: 0.00378345 + iteration: 7, enegtot 1.41263, enegmax 0.145259, fq deviation: 0.00324212 + iteration: 8, enegtot 1.41281, enegmax 0.131822, fq deviation: 0.00279203 + iteration: 9, enegtot 1.41295, enegmax 0.119711, fq deviation: 0.00241421 + iteration: 10, enegtot 1.41308, enegmax 0.108762, fq deviation: 0.00209492 + iteration: 11, enegtot 1.41319, enegmax 0.0988437, fq deviation: 0.00182388 + iteration: 12, enegtot 1.41328, enegmax 0.0898486, fq deviation: 0.00159251 + iteration: 13, enegtot 1.41336, enegmax 0.0816843, fq deviation: 0.00139404 + iteration: 14, enegtot 1.41343, enegmax 0.0742705, fq deviation: 0.00122266 + iteration: 15, enegtot 1.41349, enegmax 0.0675358, fq deviation: 0.00107391 + iteration: 16, enegtot 1.41355, enegmax 0.0614168, fq deviation: 0.000944413 + iteration: 17, enegtot 1.41359, enegmax 0.0558563, fq deviation: 0.000831457 + iteration: 18, enegtot 1.41363, enegmax 0.0508028, fq deviation: 0.000732752 + iteration: 19, enegtot 1.41367, enegmax 0.0462098, fq deviation: 0.000646395 + iteration: 20, enegtot 1.4137, enegmax 0.0420349, fq deviation: 0.000570789 + iteration: 21, enegtot 1.41372, enegmax 0.0382399, fq deviation: 0.000504515 + iteration: 22, enegtot 1.41375, enegmax 0.0347901, fq deviation: 0.000446451 + iteration: 23, enegtot 1.41377, enegmax 0.0316539, fq deviation: 0.000395533 + iteration: 24, enegtot 1.41379, enegmax 0.0288026, fq deviation: 0.000350783 + iteration: 25, enegtot 1.4138, enegmax 0.0262102, fq deviation: 0.000311388 + iteration: 26, enegtot 1.41381, enegmax 0.023853, fq deviation: 0.000276637 + iteration: 27, enegtot 1.41383, enegmax 0.0217096, fq deviation: 0.000245938 + iteration: 28, enegtot 1.41384, enegmax 0.0197604, fq deviation: 0.000218783 + iteration: 29, enegtot 1.41385, enegmax 0.0179878, fq deviation: 0.000194718 + iteration: 30, enegtot 1.41385, enegmax 0.0163755, fq deviation: 0.000173373 + iteration: 31, enegtot 1.41386, enegmax 0.0149089, fq deviation: 0.000154442 + iteration: 32, enegtot 1.41387, enegmax 0.0135749, fq deviation: 0.000137651 + iteration: 33, enegtot 1.41387, enegmax 0.0123612, fq deviation: 0.000122747 + iteration: 34, enegtot 1.41388, enegmax 0.011257, fq deviation: 0.000109507 + iteration: 35, enegtot 1.41388, enegmax 0.0102522, fq deviation: 9.77384e-05 +Charges converged in 36 iterations to 0.0000872737 tolerance +Charge equilibration on step 10 + iteration: 0, enegtot 1.41191, enegmax 0.28617, fq deviation: 0.0531427 + iteration: 1, enegtot 1.41188, enegmax 0.182511, fq deviation: 0.0326721 + iteration: 2, enegtot 1.41187, enegmax 0.137107, fq deviation: 0.0229567 + iteration: 3, enegtot 1.41186, enegmax 0.108884, fq deviation: 0.0170711 + iteration: 4, enegtot 1.41185, enegmax 0.0889612, fq deviation: 0.0131595 + iteration: 5, enegtot 1.41185, enegmax 0.0741458, fq deviation: 0.0104037 + iteration: 6, enegtot 1.41186, enegmax 0.0627068, fq deviation: 0.00837873 + iteration: 7, enegtot 1.41186, enegmax 0.0536176, fq deviation: 0.00684546 + iteration: 8, enegtot 1.41187, enegmax 0.0462331, fq deviation: 0.00565704 + iteration: 9, enegtot 1.41187, enegmax 0.0401284, fq deviation: 0.00471879 + iteration: 10, enegtot 1.41188, enegmax 0.0350127, fq deviation: 0.00396548 + iteration: 11, enegtot 1.41189, enegmax 0.0306793, fq deviation: 0.00335295 + iteration: 12, enegtot 1.41189, enegmax 0.0269766, fq deviation: 0.00284891 + iteration: 13, enegtot 1.4119, enegmax 0.0240589, fq deviation: 0.00243079 + iteration: 14, enegtot 1.4119, enegmax 0.0217021, fq deviation: 0.00208164 + iteration: 15, enegtot 1.41191, enegmax 0.0195985, fq deviation: 0.00178817 + iteration: 16, enegtot 1.41191, enegmax 0.0179448, fq deviation: 0.00154011 + iteration: 17, enegtot 1.41191, enegmax 0.0165046, fq deviation: 0.00132951 + iteration: 18, enegtot 1.41192, enegmax 0.0151847, fq deviation: 0.00114994 + iteration: 19, enegtot 1.41192, enegmax 0.0139737, fq deviation: 0.000996468 + iteration: 20, enegtot 1.41192, enegmax 0.0128618, fq deviation: 0.000864901 + iteration: 21, enegtot 1.41193, enegmax 0.0118402, fq deviation: 0.000751811 + iteration: 22, enegtot 1.41193, enegmax 0.0109011, fq deviation: 0.000654421 + iteration: 23, enegtot 1.41193, enegmax 0.0100375, fq deviation: 0.00057038 +Charges converged in 24 iterations to 0.0004977137 tolerance +Charge equilibration on step 20 + iteration: 0, enegtot 1.41542, enegmax 0.246232, fq deviation: 0.0457868 + iteration: 1, enegtot 1.41534, enegmax 0.165704, fq deviation: 0.0282212 + iteration: 2, enegtot 1.41529, enegmax 0.120138, fq deviation: 0.0199784 + iteration: 3, enegtot 1.41526, enegmax 0.0979546, fq deviation: 0.0149906 + iteration: 4, enegtot 1.41524, enegmax 0.0823453, fq deviation: 0.0116649 + iteration: 5, enegtot 1.41522, enegmax 0.0701311, fq deviation: 0.00931093 + iteration: 6, enegtot 1.41522, enegmax 0.0603264, fq deviation: 0.00756852 + iteration: 7, enegtot 1.41521, enegmax 0.0522902, fq deviation: 0.00623975 + iteration: 8, enegtot 1.41521, enegmax 0.0455963, fq deviation: 0.00520041 + iteration: 9, enegtot 1.41521, enegmax 0.0399505, fq deviation: 0.00437115 + iteration: 10, enegtot 1.4152, enegmax 0.0351414, fq deviation: 0.00369843 + iteration: 11, enegtot 1.41521, enegmax 0.0310124, fq deviation: 0.00314601 + iteration: 12, enegtot 1.41521, enegmax 0.0277884, fq deviation: 0.00268779 + iteration: 13, enegtot 1.41521, enegmax 0.0255938, fq deviation: 0.00230424 + iteration: 14, enegtot 1.41521, enegmax 0.0235864, fq deviation: 0.00198118 + iteration: 15, enegtot 1.41521, enegmax 0.0217464, fq deviation: 0.00170746 + iteration: 16, enegtot 1.41521, enegmax 0.0200571, fq deviation: 0.00147477 + iteration: 17, enegtot 1.41521, enegmax 0.0185041, fq deviation: 0.00127627 + iteration: 18, enegtot 1.41521, enegmax 0.0170749, fq deviation: 0.00110634 + iteration: 19, enegtot 1.41521, enegmax 0.0157588, fq deviation: 0.000960494 + iteration: 20, enegtot 1.41521, enegmax 0.0145459, fq deviation: 0.00083505 + iteration: 21, enegtot 1.41522, enegmax 0.0134278, fq deviation: 0.000726962 + iteration: 22, enegtot 1.41522, enegmax 0.0123965, fq deviation: 0.000633634 + iteration: 23, enegtot 1.41522, enegmax 0.0114452, fq deviation: 0.000552923 + iteration: 24, enegtot 1.41522, enegmax 0.0105675, fq deviation: 0.000483028 +Charges converged in 25 iterations to 0.0004224127 tolerance +Charge equilibration on step 30 + iteration: 0, enegtot 1.42553, enegmax 0.205524, fq deviation: 0.036043 + iteration: 1, enegtot 1.42543, enegmax 0.141315, fq deviation: 0.0221964 + iteration: 2, enegtot 1.42536, enegmax 0.10448, fq deviation: 0.0158433 + iteration: 3, enegtot 1.42531, enegmax 0.081187, fq deviation: 0.0120097 + iteration: 4, enegtot 1.42527, enegmax 0.0659543, fq deviation: 0.00944552 + iteration: 5, enegtot 1.42525, enegmax 0.0574909, fq deviation: 0.00761625 + iteration: 6, enegtot 1.42523, enegmax 0.0504188, fq deviation: 0.00625468 + iteration: 7, enegtot 1.42521, enegmax 0.0444427, fq deviation: 0.00520642 + iteration: 8, enegtot 1.4252, enegmax 0.0393369, fq deviation: 0.00437562 + iteration: 9, enegtot 1.42519, enegmax 0.0349331, fq deviation: 0.00370417 + iteration: 10, enegtot 1.42518, enegmax 0.0311054, fq deviation: 0.00315337 + iteration: 11, enegtot 1.42517, enegmax 0.0277579, fq deviation: 0.00269542 + iteration: 12, enegtot 1.42516, enegmax 0.0252226, fq deviation: 0.00231154 + iteration: 13, enegtot 1.42516, enegmax 0.0233031, fq deviation: 0.00198774 + iteration: 14, enegtot 1.42516, enegmax 0.0215396, fq deviation: 0.00171312 + iteration: 15, enegtot 1.42515, enegmax 0.0199164, fq deviation: 0.00147918 + iteration: 16, enegtot 1.42515, enegmax 0.0184204, fq deviation: 0.0012793 + iteration: 17, enegtot 1.42515, enegmax 0.01704, fq deviation: 0.00110805 + iteration: 18, enegtot 1.42514, enegmax 0.0157653, fq deviation: 0.00096097 + iteration: 19, enegtot 1.42514, enegmax 0.0145876, fq deviation: 0.000834387 + iteration: 20, enegtot 1.42514, enegmax 0.0134989, fq deviation: 0.000725301 + iteration: 21, enegtot 1.42514, enegmax 0.0124922, fq deviation: 0.00063116 + iteration: 22, enegtot 1.42514, enegmax 0.0115612, fq deviation: 0.000549801 + iteration: 23, enegtot 1.42514, enegmax 0.0106999, fq deviation: 0.000479394 +Charges converged in 24 iterations to 0.0004183880 tolerance +Charge equilibration on step 40 + iteration: 0, enegtot 1.44334, enegmax 0.151745, fq deviation: 0.0257312 + iteration: 1, enegtot 1.44323, enegmax 0.106909, fq deviation: 0.0159547 + iteration: 2, enegtot 1.44316, enegmax 0.0809561, fq deviation: 0.0115976 + iteration: 3, enegtot 1.4431, enegmax 0.0642804, fq deviation: 0.00899353 + iteration: 4, enegtot 1.44305, enegmax 0.0537857, fq deviation: 0.00724987 + iteration: 5, enegtot 1.44301, enegmax 0.0474868, fq deviation: 0.00598921 + iteration: 6, enegtot 1.44298, enegmax 0.0420899, fq deviation: 0.00502602 + iteration: 7, enegtot 1.44296, enegmax 0.0374333, fq deviation: 0.00426022 + iteration: 8, enegtot 1.44293, enegmax 0.0333851, fq deviation: 0.00363437 + iteration: 9, enegtot 1.44291, enegmax 0.0298427, fq deviation: 0.00311448 + iteration: 10, enegtot 1.44289, enegmax 0.026726, fq deviation: 0.00267772 + iteration: 11, enegtot 1.44288, enegmax 0.0239721, fq deviation: 0.00230786 + iteration: 12, enegtot 1.44287, enegmax 0.0215302, fq deviation: 0.00199296 + iteration: 13, enegtot 1.44285, enegmax 0.0196711, fq deviation: 0.00172392 + iteration: 14, enegtot 1.44284, enegmax 0.01821, fq deviation: 0.00149333 + iteration: 15, enegtot 1.44284, enegmax 0.0168628, fq deviation: 0.00129522 + iteration: 16, enegtot 1.44283, enegmax 0.0156188, fq deviation: 0.00112467 + iteration: 17, enegtot 1.44282, enegmax 0.0144693, fq deviation: 0.000977561 + iteration: 18, enegtot 1.44281, enegmax 0.0134062, fq deviation: 0.000850508 + iteration: 19, enegtot 1.44281, enegmax 0.0124225, fq deviation: 0.000740668 + iteration: 20, enegtot 1.4428, enegmax 0.011512, fq deviation: 0.000645614 + iteration: 21, enegtot 1.4428, enegmax 0.0106689, fq deviation: 0.000563279 +Charges converged in 22 iterations to 0.0004918674 tolerance +Charge equilibration on step 50 + iteration: 0, enegtot 1.46931, enegmax 0.108896, fq deviation: 0.0187993 + iteration: 1, enegtot 1.46921, enegmax 0.0744476, fq deviation: 0.0126083 + iteration: 2, enegtot 1.46914, enegmax 0.063464, fq deviation: 0.00982327 + iteration: 3, enegtot 1.46908, enegmax 0.0544108, fq deviation: 0.00805091 + iteration: 4, enegtot 1.46902, enegmax 0.0468554, fq deviation: 0.00674362 + iteration: 5, enegtot 1.46898, enegmax 0.0405011, fq deviation: 0.0057152 + iteration: 6, enegtot 1.46893, enegmax 0.0351258, fq deviation: 0.00488125 + iteration: 7, enegtot 1.46889, enegmax 0.0305554, fq deviation: 0.00419204 + iteration: 8, enegtot 1.46886, enegmax 0.0266511, fq deviation: 0.00361483 + iteration: 9, enegtot 1.46883, enegmax 0.0233013, fq deviation: 0.00312698 + iteration: 10, enegtot 1.4688, enegmax 0.0209295, fq deviation: 0.00271211 + iteration: 11, enegtot 1.46878, enegmax 0.0189802, fq deviation: 0.00235745 + iteration: 12, enegtot 1.46876, enegmax 0.0172214, fq deviation: 0.00205302 + iteration: 13, enegtot 1.46874, enegmax 0.015632, fq deviation: 0.00179098 + iteration: 14, enegtot 1.46872, enegmax 0.0143721, fq deviation: 0.00156475 + iteration: 15, enegtot 1.46871, enegmax 0.0133173, fq deviation: 0.00136903 + iteration: 16, enegtot 1.46869, enegmax 0.0123425, fq deviation: 0.00119939 + iteration: 17, enegtot 1.46868, enegmax 0.011441, fq deviation: 0.00105207 + iteration: 18, enegtot 1.46867, enegmax 0.0106067, fq deviation: 0.000923931 +Charges converged in 19 iterations to 0.0008123615 tolerance +Charge equilibration on step 60 + iteration: 0, enegtot 1.50308, enegmax 0.106383, fq deviation: 0.0209012 + iteration: 1, enegtot 1.503, enegmax 0.0800895, fq deviation: 0.0148577 + iteration: 2, enegtot 1.50294, enegmax 0.0681477, fq deviation: 0.0116054 + iteration: 3, enegtot 1.50288, enegmax 0.0583788, fq deviation: 0.00945221 + iteration: 4, enegtot 1.50282, enegmax 0.0503713, fq deviation: 0.00789185 + iteration: 5, enegtot 1.50276, enegmax 0.043753, fq deviation: 0.00669216 + iteration: 6, enegtot 1.50271, enegmax 0.0382268, fq deviation: 0.00573372 + iteration: 7, enegtot 1.50266, enegmax 0.0335671, fq deviation: 0.00494816 + iteration: 8, enegtot 1.50261, enegmax 0.0296024, fq deviation: 0.00429281 + iteration: 9, enegtot 1.50257, enegmax 0.0262018, fq deviation: 0.0037399 + iteration: 10, enegtot 1.50254, enegmax 0.0232643, fq deviation: 0.0032693 + iteration: 11, enegtot 1.5025, enegmax 0.0207112, fq deviation: 0.00286583 + iteration: 12, enegtot 1.50248, enegmax 0.0184802, fq deviation: 0.00251828 + iteration: 13, enegtot 1.50245, enegmax 0.0165218, fq deviation: 0.0022176 + iteration: 14, enegtot 1.50243, enegmax 0.0147958, fq deviation: 0.00195648 + iteration: 15, enegtot 1.50241, enegmax 0.0132693, fq deviation: 0.00172891 + iteration: 16, enegtot 1.50239, enegmax 0.0119154, fq deviation: 0.00152991 + iteration: 17, enegtot 1.50237, enegmax 0.0107114, fq deviation: 0.00135553 + iteration: 18, enegtot 1.50236, enegmax 0.00963831, fq deviation: 0.0012024 + iteration: 19, enegtot 1.50234, enegmax 0.00868007, fq deviation: 0.00106771 +Charges converged in 20 iterations to 0.0009490026 tolerance +Charge equilibration on step 70 + iteration: 0, enegtot 1.54339, enegmax 0.148793, fq deviation: 0.0286308 + iteration: 1, enegtot 1.54333, enegmax 0.105182, fq deviation: 0.0197122 + iteration: 2, enegtot 1.54328, enegmax 0.0798268, fq deviation: 0.0148802 + iteration: 3, enegtot 1.54322, enegmax 0.0658989, fq deviation: 0.0117707 + iteration: 4, enegtot 1.54315, enegmax 0.0566409, fq deviation: 0.00961818 + iteration: 5, enegtot 1.54309, enegmax 0.0490784, fq deviation: 0.00804155 + iteration: 6, enegtot 1.54303, enegmax 0.0428341, fq deviation: 0.0068349 + iteration: 7, enegtot 1.54297, enegmax 0.037618, fq deviation: 0.00587682 + iteration: 8, enegtot 1.54292, enegmax 0.0332118, fq deviation: 0.00509636 + iteration: 9, enegtot 1.54288, enegmax 0.0294515, fq deviation: 0.00444784 + iteration: 10, enegtot 1.54283, enegmax 0.0262133, fq deviation: 0.0039005 + iteration: 11, enegtot 1.54279, enegmax 0.023403, fq deviation: 0.00343291 + iteration: 12, enegtot 1.54276, enegmax 0.0209476, fq deviation: 0.00303054 + iteration: 13, enegtot 1.54273, enegmax 0.0187902, fq deviation: 0.00268197 + iteration: 14, enegtot 1.5427, enegmax 0.0168856, fq deviation: 0.00237841 + iteration: 15, enegtot 1.54268, enegmax 0.0151975, fq deviation: 0.00211266 + iteration: 16, enegtot 1.54265, enegmax 0.013696, fq deviation: 0.00187918 + iteration: 17, enegtot 1.54263, enegmax 0.0123568, fq deviation: 0.00167343 + iteration: 18, enegtot 1.54262, enegmax 0.0111594, fq deviation: 0.00149174 + iteration: 19, enegtot 1.5426, enegmax 0.0100864, fq deviation: 0.00133092 + iteration: 20, enegtot 1.54259, enegmax 0.00912331, fq deviation: 0.00118833 + iteration: 21, enegtot 1.54257, enegmax 0.00825744, fq deviation: 0.00106167 +Charges converged in 22 iterations to 0.0009489909 tolerance +Charge equilibration on step 80 + iteration: 0, enegtot 1.58838, enegmax 0.19193, fq deviation: 0.036824 + iteration: 1, enegtot 1.58835, enegmax 0.134533, fq deviation: 0.0245967 + iteration: 2, enegtot 1.5883, enegmax 0.100391, fq deviation: 0.0181316 + iteration: 3, enegtot 1.58823, enegmax 0.076016, fq deviation: 0.0140471 + iteration: 4, enegtot 1.58817, enegmax 0.0607441, fq deviation: 0.0112789 + iteration: 5, enegtot 1.5881, enegmax 0.0525521, fq deviation: 0.00929606 + iteration: 6, enegtot 1.58804, enegmax 0.0458531, fq deviation: 0.00781504 + iteration: 7, enegtot 1.58798, enegmax 0.0403015, fq deviation: 0.00666664 + iteration: 8, enegtot 1.58792, enegmax 0.0356397, fq deviation: 0.00574877 + iteration: 9, enegtot 1.58787, enegmax 0.0316772, fq deviation: 0.00499953 + iteration: 10, enegtot 1.58782, enegmax 0.0282726, fq deviation: 0.00437603 + iteration: 11, enegtot 1.58778, enegmax 0.0253201, fq deviation: 0.00384881 + iteration: 12, enegtot 1.58774, enegmax 0.0227396, fq deviation: 0.00339809 + iteration: 13, enegtot 1.58771, enegmax 0.0204693, fq deviation: 0.00300902 + iteration: 14, enegtot 1.58768, enegmax 0.018461, fq deviation: 0.00267086 + iteration: 15, enegtot 1.58765, enegmax 0.0166764, fq deviation: 0.00237503 + iteration: 16, enegtot 1.58763, enegmax 0.0150846, fq deviation: 0.00211521 + iteration: 17, enegtot 1.58761, enegmax 0.0136603, fq deviation: 0.00188615 + iteration: 18, enegtot 1.58759, enegmax 0.0123825, fq deviation: 0.00168359 + iteration: 19, enegtot 1.58757, enegmax 0.0112335, fq deviation: 0.00150405 + iteration: 20, enegtot 1.58755, enegmax 0.0101985, fq deviation: 0.00134457 + iteration: 21, enegtot 1.58754, enegmax 0.0092646, fq deviation: 0.00120261 + iteration: 22, enegtot 1.58753, enegmax 0.0084208, fq deviation: 0.00107617 +Charges converged in 23 iterations to 0.0009633913 tolerance +Charge equilibration on step 90 + iteration: 0, enegtot 1.63594, enegmax 0.222703, fq deviation: 0.0434128 + iteration: 1, enegtot 1.63589, enegmax 0.145099, fq deviation: 0.0283352 + iteration: 2, enegtot 1.63584, enegmax 0.106249, fq deviation: 0.0205764 + iteration: 3, enegtot 1.63577, enegmax 0.0849615, fq deviation: 0.0157423 + iteration: 4, enegtot 1.6357, enegmax 0.0699348, fq deviation: 0.0124924 + iteration: 5, enegtot 1.63563, enegmax 0.0583494, fq deviation: 0.0101921 + iteration: 6, enegtot 1.63556, enegmax 0.0511994, fq deviation: 0.00849204 + iteration: 7, enegtot 1.6355, enegmax 0.0449653, fq deviation: 0.00719119 + iteration: 8, enegtot 1.63544, enegmax 0.0395583, fq deviation: 0.00616313 + iteration: 9, enegtot 1.63538, enegmax 0.0348739, fq deviation: 0.00533131 + iteration: 10, enegtot 1.63534, enegmax 0.0308109, fq deviation: 0.00464741 + iteration: 11, enegtot 1.63529, enegmax 0.0272783, fq deviation: 0.00407504 + iteration: 12, enegtot 1.63525, enegmax 0.0244726, fq deviation: 0.00358863 + iteration: 13, enegtot 1.63522, enegmax 0.0221391, fq deviation: 0.00317118 + iteration: 14, enegtot 1.63519, enegmax 0.0200666, fq deviation: 0.00280997 + iteration: 15, enegtot 1.63516, enegmax 0.0182169, fq deviation: 0.00249557 + iteration: 16, enegtot 1.63513, enegmax 0.0165595, fq deviation: 0.00222027 + iteration: 17, enegtot 1.63511, enegmax 0.0150693, fq deviation: 0.00197831 + iteration: 18, enegtot 1.63509, enegmax 0.0137258, fq deviation: 0.00176483 + iteration: 19, enegtot 1.63507, enegmax 0.0125118, fq deviation: 0.00157594 + iteration: 20, enegtot 1.63505, enegmax 0.0114128, fq deviation: 0.00140836 + iteration: 21, enegtot 1.63504, enegmax 0.0104162, fq deviation: 0.00125944 + iteration: 22, enegtot 1.63503, enegmax 0.00951136, fq deviation: 0.00112684 + iteration: 23, enegtot 1.63502, enegmax 0.00868878, fq deviation: 0.00100867 +Charges converged in 24 iterations to 0.0009032546 tolerance +Charge equilibration on step 100 + iteration: 0, enegtot 1.6839, enegmax 0.23981, fq deviation: 0.0473707 + iteration: 1, enegtot 1.68384, enegmax 0.150532, fq deviation: 0.0303268 + iteration: 2, enegtot 1.68376, enegmax 0.111569, fq deviation: 0.0217843 + iteration: 3, enegtot 1.68368, enegmax 0.0880165, fq deviation: 0.0165211 + iteration: 4, enegtot 1.68361, enegmax 0.0716443, fq deviation: 0.0130093 + iteration: 5, enegtot 1.68353, enegmax 0.0622174, fq deviation: 0.0105361 + iteration: 6, enegtot 1.68346, enegmax 0.0540743, fq deviation: 0.00871932 + iteration: 7, enegtot 1.68339, enegmax 0.0470586, fq deviation: 0.00733725 + iteration: 8, enegtot 1.68333, enegmax 0.0415574, fq deviation: 0.00625248 + iteration: 9, enegtot 1.68328, enegmax 0.0374309, fq deviation: 0.00538166 + iteration: 10, enegtot 1.68323, enegmax 0.0337945, fq deviation: 0.00466836 + iteration: 11, enegtot 1.68318, enegmax 0.0305709, fq deviation: 0.00407432 + iteration: 12, enegtot 1.68314, enegmax 0.0276995, fq deviation: 0.00357349 + iteration: 13, enegtot 1.68311, enegmax 0.0251319, fq deviation: 0.00314636 + iteration: 14, enegtot 1.68308, enegmax 0.0228287, fq deviation: 0.00277907 + iteration: 15, enegtot 1.68305, enegmax 0.0207574, fq deviation: 0.00246115 + iteration: 16, enegtot 1.68302, enegmax 0.0188903, fq deviation: 0.00218424 + iteration: 17, enegtot 1.683, enegmax 0.0172044, fq deviation: 0.00194204 + iteration: 18, enegtot 1.68298, enegmax 0.0156796, fq deviation: 0.00172927 + iteration: 19, enegtot 1.68296, enegmax 0.0142985, fq deviation: 0.00154171 + iteration: 20, enegtot 1.68295, enegmax 0.0130462, fq deviation: 0.00137596 + iteration: 21, enegtot 1.68293, enegmax 0.0119093, fq deviation: 0.00122906 + iteration: 22, enegtot 1.68292, enegmax 0.0108763, fq deviation: 0.00109866 +Charges converged in 23 iterations to 0.0009826687 tolerance diff --git a/bench-accel/bench_comb/in.comb b/bench-accel/bench_comb/in.comb new file mode 100644 index 0000000000..a9a5d20069 --- /dev/null +++ b/bench-accel/bench_comb/in.comb @@ -0,0 +1,36 @@ +# SiO2 for COMB potential + +#variable out index default +#log log.${out} + +units metal +atom_style charge + +read_data data.comb + +mass 1 28.0855 +group type1 type 1 +compute charge1 type1 property/atom q +compute q1 type1 reduce ave c_charge1 +mass 2 16.00 +group type2 type 2 +compute charge2 type2 property/atom q +compute q2 type2 reduce ave c_charge2 + +pair_style comb +pair_coeff * * ffield.comb Si O +neighbor 0.5 bin +neigh_modify every 10 delay 0 check yes + +timestep 0.0002 + +thermo_style custom step temp etotal pe evdwl ecoul c_q1 c_q2 press vol +thermo_modify norm yes +velocity all create 300.0 3482028 +fix 1 all nvt temp 300.0 300.0 0.1 +fix 2 all qeq/comb 5 0.005 file fq.dat + +thermo 10 + +run 100 +