From a155ef8695ca5cbcca41d1cb5473569eeea5259a Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 12 Jan 2023 23:26:30 -0500 Subject: [PATCH] add MEAM example to fire minimizer examples --- examples/fire/FeTiC.meam | 106 + examples/fire/FeTiClibrary.meam | 13 + examples/fire/data.fe | 2027 ++++++++++++++++++ examples/fire/in.meam.abcfire | 21 + examples/fire/in.meam.fire | 20 + examples/fire/log.12Jan22.meam.abcfire.g++.1 | 164 ++ examples/fire/log.12Jan22.meam.abcfire.g++.4 | 164 ++ examples/fire/log.12Jan22.meam.fire.g++.1 | 188 ++ examples/fire/log.12Jan22.meam.fire.g++.4 | 188 ++ 9 files changed, 2891 insertions(+) create mode 100644 examples/fire/FeTiC.meam create mode 100644 examples/fire/FeTiClibrary.meam create mode 100644 examples/fire/data.fe create mode 100644 examples/fire/in.meam.abcfire create mode 100644 examples/fire/in.meam.fire create mode 100644 examples/fire/log.12Jan22.meam.abcfire.g++.1 create mode 100644 examples/fire/log.12Jan22.meam.abcfire.g++.4 create mode 100644 examples/fire/log.12Jan22.meam.fire.g++.1 create mode 100644 examples/fire/log.12Jan22.meam.fire.g++.4 diff --git a/examples/fire/FeTiC.meam b/examples/fire/FeTiC.meam new file mode 100644 index 0000000000..bd30738053 --- /dev/null +++ b/examples/fire/FeTiC.meam @@ -0,0 +1,106 @@ +rc = 4.8 +delr = 0.1 +augt1 = 0 +erose_form = 2 +ialloy = 2 + +zbl(1,1) = 0 +nn2(1,1) = 1 +attrac(1,1) = 0.05 +repuls(1,1) = 0.05 +Cmin(1,1,1) = 0.36 +Cmax(1,1,1) = 2.8 +Ec(1,1) = 4.29 +re(1,1) = 2.48 + +zbl(2,2) = 0 +nn2(2,2) = 1 +attrac(2,2) = 0 +repuls(2,2) = 0 +Cmin(2,2,2) = 1 +Cmax(2,2,2) = 1.44 +Ec(2,2) = 4.87 +re(2,2) = 2.92 + +zbl(3,3) = 0 +nn2(3,3) = 1 +attrac(3,3) = 0 +repuls(3,3) = 0 +Cmin(3,3,3) = 1.41 +Cmax(3,3,3) = 2.8 +Ec(3,3) = 7.37 +re(3,3) = 1.54 + +rho0(1) = 1 +rho0(2) = 1 +rho0(3) = 6 + +zbl(1,2) = 0 +nn2(1,2) = 1 +Ec(1,2) = 4.8 +re(1,2) = 2.58 +alpha(1,2) = 5.40829351455589 +attrac(1,2) = 0.025 +repuls(1,2) = 0.025 +Cmin(1,1,2) = 1.21 +Cmin(2,2,1) = 0.78 +Cmin(1,2,1) = 0.64 +Cmin(1,2,2) = 0.64 +Cmin(2,1,1) = 0.64 +Cmin(2,1,2) = 0.64 +Cmax(1,1,2) = 2.8 +Cmax(2,2,1) = 2.8 +Cmax(1,2,1) = 2.8 +Cmax(1,2,2) = 2.8 +Cmax(2,1,1) = 2.8 +Cmax(2,1,2) = 2.8 +lattce(1,2) = 'b2' + +zbl(1,3) = 0 +nn2(1,3) = 1 +Ec(1,3) = 4.11 +re(1,3) = 2.364 +alpha(1,3) = 5.80973101300077 +attrac(1,3) = 0.0375 +repuls(1,3) = 0.0375 +Cmin(1,1,3) = 0.36 +Cmin(3,3,1) = 0.16 +Cmin(1,3,1) = 0.16 +Cmin(1,3,3) = 0.16 +Cmin(3,1,1) = 0.16 +Cmin(3,1,3) = 0.16 +Cmax(1,1,3) = 2.8 +Cmax(3,3,1) = 1.44 +Cmax(1,3,1) = 2.8 +Cmax(1,3,3) = 2.8 +Cmax(3,1,1) = 2.8 +Cmax(3,1,3) = 2.8 +lattce(1,3) = 'l12' + +zbl(2,3) = 0 +nn2(2,3) = 1 +Ec(2,3) = 6.9 +re(2,3) = 2.21 +alpha(2,3) = 4.61077143078645 +attrac(2,3) = 0 +repuls(2,3) = 0 +Cmin(2,2,3) = 0.64 +Cmin(3,3,2) = 0.64 +Cmin(2,3,2) = 1.1962171043519 +Cmin(2,3,3) = 1.1962171043519 +Cmin(3,2,2) = 1.1962171043519 +Cmin(3,2,3) = 1.1962171043519 +Cmax(2,2,3) = 1.44 +Cmax(3,3,2) = 2.8 +Cmax(2,3,2) = 2.8 +Cmax(2,3,3) = 2.8 +Cmax(3,2,2) = 2.8 +Cmax(3,2,3) = 2.8 +lattce(2,3) = 'b1' + +Cmax(1,2,3) = 2.06 +Cmax(1,3,2) = 2.80 +Cmax(2,3,1) = 2.80 +Cmin(1,2,3) = 0.49 +Cmin(1,3,2) = 0.56 +Cmin(2,3,1) = 0.56 diff --git a/examples/fire/FeTiClibrary.meam b/examples/fire/FeTiClibrary.meam new file mode 100644 index 0000000000..6b01b7574b --- /dev/null +++ b/examples/fire/FeTiClibrary.meam @@ -0,0 +1,13 @@ +# meam data UNITS: metal +# elt lat z ielement atwt +# alpha b0 b1 b2 b3 alat esub asub +# t0 t1 t2 t3 rozero ibar +'Fe' 'bcc' 8 1 55.847 +5.1571615396 4.15 1.00 1.00 1.00 2.8636573352 4.29 0.56 +1 2.60 1.80 -7.20 1.00 3 +'Ti' 'hcp' 12 1 47.880 +4.7194566335 2.70 1.00 3.00 1.00 2.9200000000 4.87 0.66 +1 6.80 -2.00 -12.00 1.00 3 +'C' 'dia' 4 1 12.011 +4.3651999166 4.25 2.80 2.00 5.00 3.5564776582 7.37 1.18 +1 3.20 1.44 -4.48 6.00 3 diff --git a/examples/fire/data.fe b/examples/fire/data.fe new file mode 100644 index 0000000000..8984cfb0d6 --- /dev/null +++ b/examples/fire/data.fe @@ -0,0 +1,2027 @@ +LAMMPS data file via write_data, version 22 Dec 2022, timestep = 0 + +2010 atoms +2 atom types + +0 28.544 xlo xhi +0 28.544 ylo yhi +0 28.544 zlo zhi + +Masses + +1 12.011 +2 55.847 + +Atoms # atomic + +1 2 0 0 0 0 0 0 +2 2 1.4272 1.4272 1.4272 0 0 0 +3 2 2.8544 0 0 0 0 0 +4 2 4.2816 1.4272 1.4272 0 0 0 +5 2 5.7088 0 0 0 0 0 +6 2 7.136 1.4272 1.4272 0 0 0 +7 2 8.5632 0 0 0 0 0 +8 2 9.990400000000001 1.4272 1.4272 0 0 0 +9 2 11.4176 0 0 0 0 0 +10 2 12.8448 1.4272 1.4272 0 0 0 +11 2 14.272 0 0 0 0 0 +12 2 15.699200000000001 1.4272 1.4272 0 0 0 +13 2 17.1264 0 0 0 0 0 +14 2 18.5536 1.4272 1.4272 0 0 0 +15 2 19.980800000000002 0 0 0 0 0 +16 2 21.408 1.4272 1.4272 0 0 0 +17 2 22.8352 0 0 0 0 0 +18 2 24.2624 1.4272 1.4272 0 0 0 +19 2 25.6896 0 0 0 0 0 +20 2 27.1168 1.4272 1.4272 0 0 0 +21 2 0 2.8544 0 0 0 0 +22 2 1.4272 4.2816 1.4272 0 0 0 +23 2 2.8544 2.8544 0 0 0 0 +24 2 4.2816 4.2816 1.4272 0 0 0 +25 2 5.7088 2.8544 0 0 0 0 +26 2 7.136 4.2816 1.4272 0 0 0 +27 2 8.5632 2.8544 0 0 0 0 +28 2 9.990400000000001 4.2816 1.4272 0 0 0 +29 2 11.4176 2.8544 0 0 0 0 +30 2 12.8448 4.2816 1.4272 0 0 0 +31 2 14.272 2.8544 0 0 0 0 +32 2 15.699200000000001 4.2816 1.4272 0 0 0 +33 2 17.1264 2.8544 0 0 0 0 +34 2 18.5536 4.2816 1.4272 0 0 0 +35 2 19.980800000000002 2.8544 0 0 0 0 +36 2 21.408 4.2816 1.4272 0 0 0 +37 2 22.8352 2.8544 0 0 0 0 +38 2 24.2624 4.2816 1.4272 0 0 0 +39 2 25.6896 2.8544 0 0 0 0 +40 2 27.1168 4.2816 1.4272 0 0 0 +41 2 0 5.7088 0 0 0 0 +42 2 1.4272 7.136 1.4272 0 0 0 +43 2 2.8544 5.7088 0 0 0 0 +44 2 4.2816 7.136 1.4272 0 0 0 +45 2 5.7088 5.7088 0 0 0 0 +46 2 7.136 7.136 1.4272 0 0 0 +47 2 8.5632 5.7088 0 0 0 0 +48 2 9.990400000000001 7.136 1.4272 0 0 0 +49 2 11.4176 5.7088 0 0 0 0 +50 2 12.8448 7.136 1.4272 0 0 0 +51 2 14.272 5.7088 0 0 0 0 +52 2 15.699200000000001 7.136 1.4272 0 0 0 +53 2 17.1264 5.7088 0 0 0 0 +54 2 18.5536 7.136 1.4272 0 0 0 +55 2 19.980800000000002 5.7088 0 0 0 0 +56 2 21.408 7.136 1.4272 0 0 0 +57 2 22.8352 5.7088 0 0 0 0 +58 2 24.2624 7.136 1.4272 0 0 0 +59 2 25.6896 5.7088 0 0 0 0 +60 2 27.1168 7.136 1.4272 0 0 0 +61 2 0 8.5632 0 0 0 0 +62 2 1.4272 9.990400000000001 1.4272 0 0 0 +63 2 2.8544 8.5632 0 0 0 0 +64 2 4.2816 9.990400000000001 1.4272 0 0 0 +65 2 5.7088 8.5632 0 0 0 0 +66 2 7.136 9.990400000000001 1.4272 0 0 0 +67 2 8.5632 8.5632 0 0 0 0 +68 2 9.990400000000001 9.990400000000001 1.4272 0 0 0 +69 2 11.4176 8.5632 0 0 0 0 +70 2 12.8448 9.990400000000001 1.4272 0 0 0 +71 2 14.272 8.5632 0 0 0 0 +72 2 15.699200000000001 9.990400000000001 1.4272 0 0 0 +73 2 17.1264 8.5632 0 0 0 0 +74 2 18.5536 9.990400000000001 1.4272 0 0 0 +75 2 19.980800000000002 8.5632 0 0 0 0 +76 2 21.408 9.990400000000001 1.4272 0 0 0 +77 2 22.8352 8.5632 0 0 0 0 +78 2 24.2624 9.990400000000001 1.4272 0 0 0 +79 2 25.6896 8.5632 0 0 0 0 +80 2 27.1168 9.990400000000001 1.4272 0 0 0 +81 2 0 11.4176 0 0 0 0 +82 2 1.4272 12.8448 1.4272 0 0 0 +83 2 2.8544 11.4176 0 0 0 0 +84 2 4.2816 12.8448 1.4272 0 0 0 +85 2 5.7088 11.4176 0 0 0 0 +86 2 7.136 12.8448 1.4272 0 0 0 +87 2 8.5632 11.4176 0 0 0 0 +88 2 9.990400000000001 12.8448 1.4272 0 0 0 +89 2 11.4176 11.4176 0 0 0 0 +90 2 12.8448 12.8448 1.4272 0 0 0 +91 2 14.272 11.4176 0 0 0 0 +92 2 15.699200000000001 12.8448 1.4272 0 0 0 +93 2 17.1264 11.4176 0 0 0 0 +94 2 18.5536 12.8448 1.4272 0 0 0 +95 2 19.980800000000002 11.4176 0 0 0 0 +96 2 21.408 12.8448 1.4272 0 0 0 +97 2 22.8352 11.4176 0 0 0 0 +98 2 24.2624 12.8448 1.4272 0 0 0 +99 2 25.6896 11.4176 0 0 0 0 +100 2 27.1168 12.8448 1.4272 0 0 0 +101 2 0 0 2.8544 0 0 0 +102 2 1.4272 1.4272 4.2816 0 0 0 +103 2 2.8544 0 2.8544 0 0 0 +104 2 4.2816 1.4272 4.2816 0 0 0 +105 2 5.7088 0 2.8544 0 0 0 +106 2 7.136 1.4272 4.2816 0 0 0 +107 2 8.5632 0 2.8544 0 0 0 +108 2 9.990400000000001 1.4272 4.2816 0 0 0 +109 2 11.4176 0 2.8544 0 0 0 +110 2 12.8448 1.4272 4.2816 0 0 0 +111 2 14.272 0 2.8544 0 0 0 +112 2 15.699200000000001 1.4272 4.2816 0 0 0 +113 2 17.1264 0 2.8544 0 0 0 +114 2 18.5536 1.4272 4.2816 0 0 0 +115 2 19.980800000000002 0 2.8544 0 0 0 +116 2 21.408 1.4272 4.2816 0 0 0 +117 2 22.8352 0 2.8544 0 0 0 +118 2 24.2624 1.4272 4.2816 0 0 0 +119 2 25.6896 0 2.8544 0 0 0 +120 2 27.1168 1.4272 4.2816 0 0 0 +121 2 0 2.8544 2.8544 0 0 0 +122 2 1.4272 4.2816 4.2816 0 0 0 +123 2 2.8544 2.8544 2.8544 0 0 0 +124 2 4.2816 4.2816 4.2816 0 0 0 +125 2 5.7088 2.8544 2.8544 0 0 0 +126 2 7.136 4.2816 4.2816 0 0 0 +127 2 8.5632 2.8544 2.8544 0 0 0 +128 2 9.990400000000001 4.2816 4.2816 0 0 0 +129 2 11.4176 2.8544 2.8544 0 0 0 +130 2 12.8448 4.2816 4.2816 0 0 0 +131 2 14.272 2.8544 2.8544 0 0 0 +132 2 15.699200000000001 4.2816 4.2816 0 0 0 +133 2 17.1264 2.8544 2.8544 0 0 0 +134 2 18.5536 4.2816 4.2816 0 0 0 +135 2 19.980800000000002 2.8544 2.8544 0 0 0 +136 2 21.408 4.2816 4.2816 0 0 0 +137 2 22.8352 2.8544 2.8544 0 0 0 +138 2 24.2624 4.2816 4.2816 0 0 0 +139 2 25.6896 2.8544 2.8544 0 0 0 +140 2 27.1168 4.2816 4.2816 0 0 0 +141 2 0 5.7088 2.8544 0 0 0 +142 2 1.4272 7.136 4.2816 0 0 0 +143 2 2.8544 5.7088 2.8544 0 0 0 +144 2 4.2816 7.136 4.2816 0 0 0 +145 2 5.7088 5.7088 2.8544 0 0 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15.699200000000001 9.990400000000001 4.2816 0 0 0 +173 2 17.1264 8.5632 2.8544 0 0 0 +174 2 18.5536 9.990400000000001 4.2816 0 0 0 +175 2 19.980800000000002 8.5632 2.8544 0 0 0 +176 2 21.408 9.990400000000001 4.2816 0 0 0 +177 2 22.8352 8.5632 2.8544 0 0 0 +178 2 24.2624 9.990400000000001 4.2816 0 0 0 +179 2 25.6896 8.5632 2.8544 0 0 0 +180 2 27.1168 9.990400000000001 4.2816 0 0 0 +181 2 0 11.4176 2.8544 0 0 0 +182 2 1.4272 12.8448 4.2816 0 0 0 +183 2 2.8544 11.4176 2.8544 0 0 0 +184 2 4.2816 12.8448 4.2816 0 0 0 +185 2 5.7088 11.4176 2.8544 0 0 0 +186 2 7.136 12.8448 4.2816 0 0 0 +187 2 8.5632 11.4176 2.8544 0 0 0 +188 2 9.990400000000001 12.8448 4.2816 0 0 0 +189 2 11.4176 11.4176 2.8544 0 0 0 +190 2 12.8448 12.8448 4.2816 0 0 0 +191 2 14.272 11.4176 2.8544 0 0 0 +192 2 15.699200000000001 12.8448 4.2816 0 0 0 +193 2 17.1264 11.4176 2.8544 0 0 0 +194 2 18.5536 12.8448 4.2816 0 0 0 +195 2 19.980800000000002 11.4176 2.8544 0 0 0 +196 2 21.408 12.8448 4.2816 0 0 0 +197 2 22.8352 11.4176 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5.7088 0 0 0 +256 2 21.408 7.136 7.136 0 0 0 +257 2 22.8352 5.7088 5.7088 0 0 0 +258 2 24.2624 7.136 7.136 0 0 0 +259 2 25.6896 5.7088 5.7088 0 0 0 +260 2 27.1168 7.136 7.136 0 0 0 +261 2 0 8.5632 5.7088 0 0 0 +262 2 1.4272 9.990400000000001 7.136 0 0 0 +263 2 2.8544 8.5632 5.7088 0 0 0 +264 2 4.2816 9.990400000000001 7.136 0 0 0 +265 2 5.7088 8.5632 5.7088 0 0 0 +266 2 7.136 9.990400000000001 7.136 0 0 0 +267 2 8.5632 8.5632 5.7088 0 0 0 +268 2 9.990400000000001 9.990400000000001 7.136 0 0 0 +269 2 11.4176 8.5632 5.7088 0 0 0 +270 2 12.8448 9.990400000000001 7.136 0 0 0 +271 2 14.272 8.5632 5.7088 0 0 0 +272 2 15.699200000000001 9.990400000000001 7.136 0 0 0 +273 2 17.1264 8.5632 5.7088 0 0 0 +274 2 18.5536 9.990400000000001 7.136 0 0 0 +275 2 19.980800000000002 8.5632 5.7088 0 0 0 +276 2 21.408 9.990400000000001 7.136 0 0 0 +277 2 22.8352 8.5632 5.7088 0 0 0 +278 2 24.2624 9.990400000000001 7.136 0 0 0 +279 2 25.6896 8.5632 5.7088 0 0 0 +280 2 27.1168 9.990400000000001 7.136 0 0 0 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2 22.8352 19.980800000000002 25.6896 0 0 0 +1958 2 24.2624 21.408 27.1168 0 0 0 +1959 2 25.6896 19.980800000000002 25.6896 0 0 0 +1960 2 27.1168 21.408 27.1168 0 0 0 +1961 2 0 22.8352 25.6896 0 0 0 +1962 2 1.4272 24.2624 27.1168 0 0 0 +1963 2 2.8544 22.8352 25.6896 0 0 0 +1964 2 4.2816 24.2624 27.1168 0 0 0 +1965 2 5.7088 22.8352 25.6896 0 0 0 +1966 2 7.136 24.2624 27.1168 0 0 0 +1967 2 8.5632 22.8352 25.6896 0 0 0 +1968 2 9.990400000000001 24.2624 27.1168 0 0 0 +1969 2 11.4176 22.8352 25.6896 0 0 0 +1970 2 12.8448 24.2624 27.1168 0 0 0 +1971 2 14.272 22.8352 25.6896 0 0 0 +1972 2 15.699200000000001 24.2624 27.1168 0 0 0 +1973 2 17.1264 22.8352 25.6896 0 0 0 +1974 2 18.5536 24.2624 27.1168 0 0 0 +1975 2 19.980800000000002 22.8352 25.6896 0 0 0 +1976 2 21.408 24.2624 27.1168 0 0 0 +1977 2 22.8352 22.8352 25.6896 0 0 0 +1978 2 24.2624 24.2624 27.1168 0 0 0 +1979 2 25.6896 22.8352 25.6896 0 0 0 +1980 2 27.1168 24.2624 27.1168 0 0 0 +1981 2 0 25.6896 25.6896 0 0 0 +1982 2 1.4272 27.1168 27.1168 0 0 0 +1983 2 2.8544 25.6896 25.6896 0 0 0 +1984 2 4.2816 27.1168 27.1168 0 0 0 +1985 2 5.7088 25.6896 25.6896 0 0 0 +1986 2 7.136 27.1168 27.1168 0 0 0 +1987 2 8.5632 25.6896 25.6896 0 0 0 +1988 2 9.990400000000001 27.1168 27.1168 0 0 0 +1989 2 11.4176 25.6896 25.6896 0 0 0 +1990 2 12.8448 27.1168 27.1168 0 0 0 +1991 2 14.272 25.6896 25.6896 0 0 0 +1992 2 15.699200000000001 27.1168 27.1168 0 0 0 +1993 2 17.1264 25.6896 25.6896 0 0 0 +1994 2 18.5536 27.1168 27.1168 0 0 0 +1995 2 19.980800000000002 25.6896 25.6896 0 0 0 +1996 2 21.408 27.1168 27.1168 0 0 0 +1997 2 22.8352 25.6896 25.6896 0 0 0 +1998 2 24.2624 27.1168 27.1168 0 0 0 +1999 2 25.6896 25.6896 25.6896 0 0 0 +2000 2 27.1168 27.1168 27.1168 0 0 0 +2002 1 21.408 18.5536 22.8352 0 0 0 +2005 1 9.990400000000001 18.5536 14.272 0 0 0 + diff --git a/examples/fire/in.meam.abcfire b/examples/fire/in.meam.abcfire new file mode 100644 index 0000000000..19e0c9d81a --- /dev/null +++ b/examples/fire/in.meam.abcfire @@ -0,0 +1,21 @@ + +units metal +atom_style atomic +boundary p p p + +read_data data.fe + +pair_style meam +pair_coeff * * FeTiClibrary.meam Fe Ti C FeTiC.meam C Fe + +thermo 10 + +thermo_style custom step pe etotal fmax fnorm temp press +thermo_modify format 4*6 %14.10f + +#dump equilibration all custom 1 dump.equilibration id type xu yu zu #v_Adam_m + +min_style fire +min_modify abcfire yes +minimize 0 1e-8 2000 2000 + diff --git a/examples/fire/in.meam.fire b/examples/fire/in.meam.fire new file mode 100644 index 0000000000..5a52bef4db --- /dev/null +++ b/examples/fire/in.meam.fire @@ -0,0 +1,20 @@ + +units metal +atom_style atomic +boundary p p p + +read_data data.fe + +pair_style meam +pair_coeff * * FeTiClibrary.meam Fe Ti C FeTiC.meam C Fe + +thermo 10 + +thermo_style custom step pe etotal fmax fnorm temp press +thermo_modify format 4*6 %14.10f + +#dump equilibration all custom 1 dump.equilibration id type xu yu zu #v_Adam_m + +min_style fire +minimize 0 1e-8 2000 2000 + diff --git a/examples/fire/log.12Jan22.meam.abcfire.g++.1 b/examples/fire/log.12Jan22.meam.abcfire.g++.1 new file mode 100644 index 0000000000..8c453a53e3 --- /dev/null +++ b/examples/fire/log.12Jan22.meam.abcfire.g++.1 @@ -0,0 +1,164 @@ +LAMMPS (22 Dec 2022) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task + +units metal +atom_style atomic +boundary p p p + +read_data data.fe +Reading data file ... + orthogonal box = (0 0 0) to (28.544 28.544 28.544) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 2010 atoms + reading velocities ... + 2010 velocities + read_data CPU = 0.008 seconds + +pair_style meam +pair_coeff * * FeTiClibrary.meam Fe Ti C FeTiC.meam C Fe + +thermo 10 + +thermo_style custom step pe etotal fmax fnorm temp press +thermo_modify format 4*6 %14.10f + +#dump equilibration all custom 1 dump.equilibration id type xu yu zu #v_Adam_m + +min_style fire +min_modify abcfire yes +minimize 0 1e-8 2000 2000 +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.8 + ghost atom cutoff = 6.8 + binsize = 3.4, bins = 9 9 9 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair meam, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair meam, perpetual, half/full from (1) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none + Parameters for fire: + dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire + 0.1 20 1.1 0.5 0.25 0.99 10 0.02 eulerimplicit yes yes +Per MPI rank memory allocation (min/avg/max) = 13.27 | 13.27 | 13.27 Mbytes + Step PotEng TotEng Fmax Fnorm Temp Press + 0 -8539.4134 -8539.4134 33.3812609852 149.2218938260 0.0000000000 42466.191 + 10 -8635.2561 -8621.874 0.9035374930 8.2841652563 51.5321376919 24701.182 + 20 -8638.1322 -8637.9357 0.2179866784 2.4553386624 0.7567028383 24392.093 + 30 -8638.5411 -8633.5915 0.0704221916 0.9114623898 19.0603547295 24324.082 + 40 -8638.7307 -8635.0354 0.0171101148 0.2845462418 14.2299231191 24249.07 + 50 -8638.7764 -8638.7764 0.0232158425 0.1195248412 0.0000062096 24065.961 + 60 -8638.7772 -8638.7578 0.0054237107 0.0968719805 0.0746392559 24063.887 + 70 -8638.7786 -8638.753 0.0043159214 0.0867099619 0.0987414646 24064.322 + 80 -8638.7809 -8638.7532 0.0029784363 0.0718894582 0.1066340300 24064.12 + 90 -8638.7852 -8638.7546 0.0018278251 0.0423997876 0.1177458780 24063.572 + 100 -8638.787 -8638.787 0.0313352366 0.0592265786 0.0000033266 24061.369 + 110 -8638.787 -8638.7867 0.0055507072 0.0251576061 0.0012867761 24061.365 + 120 -8638.7871 -8638.7858 0.0008575018 0.0226351789 0.0046770192 24061.379 + 130 -8638.7871 -8638.7858 0.0014000595 0.0217216709 0.0049964508 24061.335 + 140 -8638.7872 -8638.7858 0.0006775017 0.0193034293 0.0054090574 24061.226 + 150 -8638.7875 -8638.7859 0.0004585222 0.0130851805 0.0063013510 24060.956 + 160 -8638.7877 -8638.7877 0.0010772011 0.0058996438 0.0001742557 24060.59 + 170 -8638.7877 -8638.7877 0.0016576920 0.0061269582 0.0001709578 24060.586 + 180 -8638.7877 -8638.7877 0.0018537651 0.0062372856 0.0000309151 24060.583 + 190 -8638.7877 -8638.7877 0.0004272120 0.0054160960 0.0000834607 24060.582 + 200 -8638.7877 -8638.7877 0.0001840014 0.0052931259 0.0000900680 24060.579 + 210 -8638.7877 -8638.7877 0.0001760180 0.0050705626 0.0001003210 24060.572 + 220 -8638.7877 -8638.7877 0.0001537542 0.0044462229 0.0001267583 24060.552 + 230 -8638.7878 -8638.7877 0.0000859055 0.0025350010 0.0001886971 24060.486 + 240 -8638.7878 -8638.7878 0.0007620364 0.0019253589 0.0000000012 24060.446 + 250 -8638.7878 -8638.7878 0.0000947804 0.0014613046 0.0000174347 24060.444 + 260 -8638.7878 -8638.7878 0.0000795833 0.0013709865 0.0000226726 24060.441 + 270 -8638.7878 -8638.7878 0.0000405720 0.0012093173 0.0000247925 24060.435 + 280 -8638.7878 -8638.7878 0.0000257889 0.0007705466 0.0000286960 24060.418 + 290 -8638.7878 -8638.7878 0.0022597503 0.0044779276 0.0000093289 24060.402 + 300 -8638.7878 -8638.7878 0.0001024146 0.0003913964 0.0000019137 24060.402 + 310 -8638.7878 -8638.7878 0.0000242009 0.0003432070 0.0000000383 24060.402 + 320 -8638.7878 -8638.7878 0.0000111806 0.0003388136 0.0000000650 24060.402 + 330 -8638.7878 -8638.7878 0.0000110924 0.0003360323 0.0000000743 24060.402 + 340 -8638.7878 -8638.7878 0.0000108390 0.0003283691 0.0000000966 24060.402 + 350 -8638.7878 -8638.7878 0.0000100246 0.0003039216 0.0000001652 24060.401 + 360 -8638.7878 -8638.7878 0.0000069676 0.0002119841 0.0000003818 24060.398 + 370 -8638.7878 -8638.7878 0.0000091366 0.0001096385 0.0000000024 24060.394 + 380 -8638.7878 -8638.7878 0.0000092893 0.0000997325 0.0000001125 24060.393 + 390 -8638.7878 -8638.7878 0.0000026972 0.0000829828 0.0000001453 24060.393 + 400 -8638.7878 -8638.7878 0.0000074514 0.0000493254 0.0000001670 24060.392 + 410 -8638.7878 -8638.7878 0.0000203634 0.0000306333 0.0000000098 24060.39 + 420 -8638.7878 -8638.7878 0.0000115677 0.0000220538 0.0000000019 24060.39 + 430 -8638.7878 -8638.7878 0.0000008102 0.0000152335 0.0000000025 24060.39 + 440 -8638.7878 -8638.7878 0.0000004463 0.0000141273 0.0000000026 24060.39 + 450 -8638.7878 -8638.7878 0.0000003931 0.0000112759 0.0000000030 24060.39 + 460 -8638.7878 -8638.7878 0.0000162179 0.0000322336 0.0000000027 24060.39 + 470 -8638.7878 -8638.7878 0.0000084605 0.0000166384 0.0000000000 24060.39 + 480 -8638.7878 -8638.7878 0.0000009836 0.0000040497 0.0000000000 24060.39 + 490 -8638.7878 -8638.7878 0.0000001096 0.0000035184 0.0000000000 24060.39 + 500 -8638.7878 -8638.7878 0.0000001228 0.0000034837 0.0000000000 24060.39 + 510 -8638.7878 -8638.7878 0.0000001057 0.0000033955 0.0000000000 24060.39 + 520 -8638.7878 -8638.7878 0.0000000980 0.0000031508 0.0000000000 24060.39 + 530 -8638.7878 -8638.7878 0.0000000743 0.0000023950 0.0000000001 24060.39 + 540 -8638.7878 -8638.7878 0.0000001824 0.0000011703 0.0000000000 24060.39 + 550 -8638.7878 -8638.7878 0.0000001347 0.0000010127 0.0000000000 24060.39 + 560 -8638.7878 -8638.7878 0.0000000260 0.0000008355 0.0000000000 24060.39 + 570 -8638.7878 -8638.7878 0.0000000276 0.0000005700 0.0000000000 24060.39 + 580 -8638.7878 -8638.7878 0.0000019673 0.0000025344 0.0000000000 24060.39 + 590 -8638.7878 -8638.7878 0.0000000738 0.0000001971 0.0000000000 24060.39 + 600 -8638.7878 -8638.7878 0.0000000438 0.0000001704 0.0000000000 24060.39 + 610 -8638.7878 -8638.7878 0.0000000147 0.0000001517 0.0000000000 24060.39 + 620 -8638.7878 -8638.7878 0.0000000049 0.0000001266 0.0000000000 24060.39 + 630 -8638.7878 -8638.7878 0.0000000299 0.0000000728 0.0000000000 24060.39 + 640 -8638.7878 -8638.7878 0.0000000601 0.0000000936 0.0000000000 24060.39 + 650 -8638.7878 -8638.7878 0.0000000276 0.0000000542 0.0000000000 24060.39 + 660 -8638.7878 -8638.7878 0.0000000053 0.0000000389 0.0000000000 24060.39 + 670 -8638.7878 -8638.7878 0.0000000022 0.0000000381 0.0000000000 24060.39 + 680 -8638.7878 -8638.7878 0.0000000014 0.0000000372 0.0000000000 24060.39 + 690 -8638.7878 -8638.7878 0.0000000010 0.0000000350 0.0000000000 24060.39 + 700 -8638.7878 -8638.7878 0.0000000009 0.0000000286 0.0000000000 24060.39 + 710 -8638.7878 -8638.7878 0.0000001052 0.0000001375 0.0000000000 24060.39 + 715 -8638.7878 -8638.7878 0.0000000016 0.0000000097 0.0000000000 24060.39 +Loop time of 49.3625 on 1 procs for 715 steps with 2010 atoms + +99.8% CPU use with 1 MPI tasks x 1 OpenMP threads + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -8539.41337824707 -8638.78776794075 -8638.78776794073 + Force two-norm initial, final = 149.22189 9.6882329e-09 + Force max component initial, final = 33.381261 1.5956604e-09 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 715 715 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 49.292 | 49.292 | 49.292 | 0.0 | 99.86 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.018004 | 0.018004 | 0.018004 | 0.0 | 0.04 +Output | 0.0029564 | 0.0029564 | 0.0029564 | 0.0 | 0.01 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.04925 | | | 0.10 + +Nlocal: 2010 ave 2010 max 2010 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 4128 ave 4128 max 4128 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 113165 ave 113165 max 113165 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 226330 ave 226330 max 226330 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 226330 +Ave neighs/atom = 112.60199 +Neighbor list builds = 0 +Dangerous builds = 0 + +Total wall time: 0:00:49 diff --git a/examples/fire/log.12Jan22.meam.abcfire.g++.4 b/examples/fire/log.12Jan22.meam.abcfire.g++.4 new file mode 100644 index 0000000000..56f845648f --- /dev/null +++ b/examples/fire/log.12Jan22.meam.abcfire.g++.4 @@ -0,0 +1,164 @@ +LAMMPS (22 Dec 2022) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task + +units metal +atom_style atomic +boundary p p p + +read_data data.fe +Reading data file ... + orthogonal box = (0 0 0) to (28.544 28.544 28.544) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 2010 atoms + reading velocities ... + 2010 velocities + read_data CPU = 0.007 seconds + +pair_style meam +pair_coeff * * FeTiClibrary.meam Fe Ti C FeTiC.meam C Fe + +thermo 10 + +thermo_style custom step pe etotal fmax fnorm temp press +thermo_modify format 4*6 %14.10f + +#dump equilibration all custom 1 dump.equilibration id type xu yu zu #v_Adam_m + +min_style fire +min_modify abcfire yes +minimize 0 1e-8 2000 2000 +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.8 + ghost atom cutoff = 6.8 + binsize = 3.4, bins = 9 9 9 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair meam, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair meam, perpetual, half/full from (1) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none + Parameters for fire: + dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire + 0.1 20 1.1 0.5 0.25 0.99 10 0.02 eulerimplicit yes yes +Per MPI rank memory allocation (min/avg/max) = 9.829 | 9.833 | 9.842 Mbytes + Step PotEng TotEng Fmax Fnorm Temp Press + 0 -8539.4134 -8539.4134 33.3812609852 149.2218938260 0.0000000000 42466.191 + 10 -8635.2561 -8621.874 0.9035374930 8.2841652563 51.5321376919 24701.182 + 20 -8638.1322 -8637.9357 0.2179866784 2.4553386624 0.7567028383 24392.093 + 30 -8638.5411 -8633.5915 0.0704221916 0.9114623898 19.0603547295 24324.082 + 40 -8638.7307 -8635.0354 0.0171101148 0.2845462418 14.2299231191 24249.07 + 50 -8638.7764 -8638.7764 0.0232158424 0.1195248412 0.0000062096 24065.961 + 60 -8638.7772 -8638.7578 0.0054237107 0.0968719805 0.0746392559 24063.887 + 70 -8638.7786 -8638.753 0.0043159214 0.0867099619 0.0987414646 24064.322 + 80 -8638.7809 -8638.7532 0.0029784363 0.0718894582 0.1066340300 24064.12 + 90 -8638.7852 -8638.7546 0.0018278251 0.0423997876 0.1177458780 24063.572 + 100 -8638.787 -8638.787 0.0313352366 0.0592265786 0.0000033266 24061.369 + 110 -8638.787 -8638.7867 0.0055507072 0.0251576061 0.0012867761 24061.365 + 120 -8638.7871 -8638.7858 0.0008575018 0.0226351789 0.0046770192 24061.379 + 130 -8638.7871 -8638.7858 0.0014000595 0.0217216709 0.0049964508 24061.335 + 140 -8638.7872 -8638.7858 0.0006775017 0.0193034293 0.0054090574 24061.226 + 150 -8638.7875 -8638.7859 0.0004585222 0.0130851805 0.0063013510 24060.956 + 160 -8638.7877 -8638.7877 0.0010772011 0.0058996438 0.0001742557 24060.59 + 170 -8638.7877 -8638.7877 0.0016576920 0.0061269582 0.0001709578 24060.586 + 180 -8638.7877 -8638.7877 0.0018537651 0.0062372856 0.0000309151 24060.583 + 190 -8638.7877 -8638.7877 0.0004272120 0.0054160960 0.0000834607 24060.582 + 200 -8638.7877 -8638.7877 0.0001840014 0.0052931259 0.0000900680 24060.579 + 210 -8638.7877 -8638.7877 0.0001760180 0.0050705626 0.0001003210 24060.572 + 220 -8638.7877 -8638.7877 0.0001537542 0.0044462229 0.0001267583 24060.552 + 230 -8638.7878 -8638.7877 0.0000859055 0.0025350010 0.0001886971 24060.486 + 240 -8638.7878 -8638.7878 0.0007620364 0.0019253589 0.0000000012 24060.446 + 250 -8638.7878 -8638.7878 0.0000947804 0.0014613046 0.0000174347 24060.444 + 260 -8638.7878 -8638.7878 0.0000795833 0.0013709864 0.0000226726 24060.441 + 270 -8638.7878 -8638.7878 0.0000405720 0.0012093173 0.0000247925 24060.435 + 280 -8638.7878 -8638.7878 0.0000257889 0.0007705466 0.0000286960 24060.418 + 290 -8638.7878 -8638.7878 0.0022597496 0.0044779276 0.0000093289 24060.402 + 300 -8638.7878 -8638.7878 0.0001024146 0.0003913964 0.0000019137 24060.402 + 310 -8638.7878 -8638.7878 0.0000242009 0.0003432070 0.0000000383 24060.402 + 320 -8638.7878 -8638.7878 0.0000111806 0.0003388136 0.0000000650 24060.402 + 330 -8638.7878 -8638.7878 0.0000110924 0.0003360323 0.0000000743 24060.402 + 340 -8638.7878 -8638.7878 0.0000108390 0.0003283691 0.0000000966 24060.402 + 350 -8638.7878 -8638.7878 0.0000100246 0.0003039216 0.0000001652 24060.401 + 360 -8638.7878 -8638.7878 0.0000069676 0.0002119841 0.0000003818 24060.398 + 370 -8638.7878 -8638.7878 0.0000091366 0.0001096385 0.0000000024 24060.394 + 380 -8638.7878 -8638.7878 0.0000092893 0.0000997325 0.0000001125 24060.393 + 390 -8638.7878 -8638.7878 0.0000026972 0.0000829828 0.0000001453 24060.393 + 400 -8638.7878 -8638.7878 0.0000074514 0.0000493254 0.0000001670 24060.392 + 410 -8638.7878 -8638.7878 0.0000203634 0.0000306333 0.0000000098 24060.39 + 420 -8638.7878 -8638.7878 0.0000115677 0.0000220538 0.0000000019 24060.39 + 430 -8638.7878 -8638.7878 0.0000008102 0.0000152335 0.0000000025 24060.39 + 440 -8638.7878 -8638.7878 0.0000004463 0.0000141273 0.0000000026 24060.39 + 450 -8638.7878 -8638.7878 0.0000003931 0.0000112759 0.0000000030 24060.39 + 460 -8638.7878 -8638.7878 0.0000162182 0.0000322336 0.0000000027 24060.39 + 470 -8638.7878 -8638.7878 0.0000084606 0.0000166385 0.0000000000 24060.39 + 480 -8638.7878 -8638.7878 0.0000009836 0.0000040497 0.0000000000 24060.39 + 490 -8638.7878 -8638.7878 0.0000001096 0.0000035184 0.0000000000 24060.39 + 500 -8638.7878 -8638.7878 0.0000001228 0.0000034837 0.0000000000 24060.39 + 510 -8638.7878 -8638.7878 0.0000001057 0.0000033955 0.0000000000 24060.39 + 520 -8638.7878 -8638.7878 0.0000000980 0.0000031508 0.0000000000 24060.39 + 530 -8638.7878 -8638.7878 0.0000000743 0.0000023950 0.0000000001 24060.39 + 540 -8638.7878 -8638.7878 0.0000001824 0.0000011703 0.0000000000 24060.39 + 550 -8638.7878 -8638.7878 0.0000001347 0.0000010127 0.0000000000 24060.39 + 560 -8638.7878 -8638.7878 0.0000000260 0.0000008355 0.0000000000 24060.39 + 570 -8638.7878 -8638.7878 0.0000000276 0.0000005700 0.0000000000 24060.39 + 580 -8638.7878 -8638.7878 0.0000019673 0.0000025344 0.0000000000 24060.39 + 590 -8638.7878 -8638.7878 0.0000000738 0.0000001971 0.0000000000 24060.39 + 600 -8638.7878 -8638.7878 0.0000000438 0.0000001704 0.0000000000 24060.39 + 610 -8638.7878 -8638.7878 0.0000000147 0.0000001517 0.0000000000 24060.39 + 620 -8638.7878 -8638.7878 0.0000000049 0.0000001266 0.0000000000 24060.39 + 630 -8638.7878 -8638.7878 0.0000000299 0.0000000728 0.0000000000 24060.39 + 640 -8638.7878 -8638.7878 0.0000000601 0.0000000936 0.0000000000 24060.39 + 650 -8638.7878 -8638.7878 0.0000000276 0.0000000543 0.0000000000 24060.39 + 660 -8638.7878 -8638.7878 0.0000000053 0.0000000389 0.0000000000 24060.39 + 670 -8638.7878 -8638.7878 0.0000000022 0.0000000381 0.0000000000 24060.39 + 680 -8638.7878 -8638.7878 0.0000000014 0.0000000372 0.0000000000 24060.39 + 690 -8638.7878 -8638.7878 0.0000000010 0.0000000350 0.0000000000 24060.39 + 700 -8638.7878 -8638.7878 0.0000000009 0.0000000286 0.0000000000 24060.39 + 710 -8638.7878 -8638.7878 0.0000001052 0.0000001378 0.0000000000 24060.39 + 715 -8638.7878 -8638.7878 0.0000000016 0.0000000097 0.0000000000 24060.39 +Loop time of 13.2993 on 4 procs for 715 steps with 2010 atoms + +99.7% CPU use with 4 MPI tasks x 1 OpenMP threads + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -8539.41337824882 -8638.78776794069 -8638.7877679407 + Force two-norm initial, final = 149.22189 9.6849015e-09 + Force max component initial, final = 33.381261 1.5851453e-09 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 715 715 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 13.102 | 13.147 | 13.225 | 1.3 | 98.86 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.048818 | 0.12607 | 0.17203 | 13.2 | 0.95 +Output | 0.0019991 | 0.0021369 | 0.0025467 | 0.5 | 0.02 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.0236 | | | 0.18 + +Nlocal: 502.5 ave 506 max 501 min +Histogram: 2 0 1 0 0 0 0 0 0 1 +Nghost: 2140.5 ave 2142 max 2138 min +Histogram: 1 0 0 0 0 0 0 2 0 1 +Neighs: 28291.2 ave 28634 max 28130 min +Histogram: 2 0 1 0 0 0 0 0 0 1 +FullNghs: 56582.5 ave 57272 max 56234 min +Histogram: 2 0 1 0 0 0 0 0 0 1 + +Total # of neighbors = 226330 +Ave neighs/atom = 112.60199 +Neighbor list builds = 0 +Dangerous builds = 0 + +Total wall time: 0:00:13 diff --git a/examples/fire/log.12Jan22.meam.fire.g++.1 b/examples/fire/log.12Jan22.meam.fire.g++.1 new file mode 100644 index 0000000000..71b644f06e --- /dev/null +++ b/examples/fire/log.12Jan22.meam.fire.g++.1 @@ -0,0 +1,188 @@ +LAMMPS (22 Dec 2022) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task + +units metal +atom_style atomic +boundary p p p + +read_data data.fe +Reading data file ... + orthogonal box = (0 0 0) to (28.544 28.544 28.544) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 2010 atoms + reading velocities ... + 2010 velocities + read_data CPU = 0.008 seconds + +pair_style meam +pair_coeff * * FeTiClibrary.meam Fe Ti C FeTiC.meam C Fe + +thermo 10 + +thermo_style custom step pe etotal fmax fnorm temp press +thermo_modify format 4*6 %14.10f + +#dump equilibration all custom 1 dump.equilibration id type xu yu zu #v_Adam_m + +min_style fire +minimize 0 1e-8 2000 2000 +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.8 + ghost atom cutoff = 6.8 + binsize = 3.4, bins = 9 9 9 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair meam, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair meam, perpetual, half/full from (1) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none + Parameters for fire: + dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire + 0.1 20 1.1 0.5 0.25 0.99 10 0.02 eulerimplicit yes no +Per MPI rank memory allocation (min/avg/max) = 13.27 | 13.27 | 13.27 Mbytes + Step PotEng TotEng Fmax Fnorm Temp Press + 0 -8539.4134 -8539.4134 33.3812609852 149.2218938260 0.0000000000 42466.191 + 10 -8620.4188 -8561.2881 8.7382189895 39.4289227713 227.7028096591 31245.842 + 20 -8637.3058 -8611.0805 0.7027399836 5.0712657863 100.9892872429 25202.715 + 30 -8638.5165 -8635.874 0.3094254276 1.7040057516 10.1754959665 24080.467 + 40 -8638.7427 -8638.5392 0.0890706180 0.5572689004 0.7835708954 24100.748 + 50 -8638.7659 -8638.7619 0.0159599352 0.2120652264 0.0154352372 24069.592 + 60 -8638.7745 -8638.7656 0.0055805129 0.1093712230 0.0342244570 24065.745 + 70 -8638.7827 -8638.7687 0.0030177878 0.0608444174 0.0535987591 24064.023 + 80 -8638.7854 -8638.7854 0.0133124350 0.0520775184 0.0000023757 24062.203 + 90 -8638.7854 -8638.7854 0.0024041647 0.0414667362 0.0001379013 24062.178 + 100 -8638.7855 -8638.7854 0.0015720081 0.0405193198 0.0003414973 24062.128 + 110 -8638.7857 -8638.7854 0.0014582503 0.0385615718 0.0009091205 24062.03 + 120 -8638.7865 -8638.7856 0.0010692751 0.0300335877 0.0033297604 24061.625 + 130 -8638.7872 -8638.7872 0.0012042254 0.0198180280 0.0000839361 24061.119 + 140 -8638.7872 -8638.7872 0.0006807783 0.0194633254 0.0000241496 24061.115 + 150 -8638.7872 -8638.7872 0.0006707020 0.0191491051 0.0000676704 24061.106 + 160 -8638.7873 -8638.7872 0.0006471253 0.0184800327 0.0001689602 24061.083 + 170 -8638.7874 -8638.7873 0.0005401322 0.0154330632 0.0006051648 24060.975 + 180 -8638.7877 -8638.7876 0.0222503960 0.0419732193 0.0000864255 24060.676 + 190 -8638.7877 -8638.7877 0.0002671860 0.0076779892 0.0000010637 24060.676 + 200 -8638.7877 -8638.7877 0.0002645788 0.0076001326 0.0000055394 24060.673 + 210 -8638.7877 -8638.7877 0.0002585995 0.0074296740 0.0000158210 24060.667 + 220 -8638.7877 -8638.7877 0.0002305586 0.0066366674 0.0000625409 24060.637 + 230 -8638.7877 -8638.7877 0.0191152696 0.0318194001 0.0001633281 24060.515 + 240 -8638.7878 -8638.7878 0.0010683168 0.0037842930 0.0000002819 24060.51 + 250 -8638.7878 -8638.7878 0.0002863860 0.0032582040 0.0000015736 24060.509 + 260 -8638.7878 -8638.7878 0.0001086886 0.0031669815 0.0000034162 24060.506 + 270 -8638.7878 -8638.7878 0.0001002125 0.0029212065 0.0000096700 24060.497 + 280 -8638.7878 -8638.7878 0.0016933152 0.0031280416 0.0000328005 24060.455 + 290 -8638.7878 -8638.7878 0.0004172974 0.0017452435 0.0000005901 24060.449 + 300 -8638.7878 -8638.7878 0.0000516088 0.0015168494 0.0000016177 24060.445 + 310 -8638.7878 -8638.7878 0.0000458735 0.0013510065 0.0000035690 24060.439 + 320 -8638.7878 -8638.7878 0.0000529426 0.0008482378 0.0000003085 24060.421 + 330 -8638.7878 -8638.7878 0.0001793711 0.0008608557 0.0000002160 24060.42 + 340 -8638.7878 -8638.7878 0.0000552824 0.0007689773 0.0000004978 24060.418 + 350 -8638.7878 -8638.7878 0.0000220045 0.0006541813 0.0000011366 24060.414 + 360 -8638.7878 -8638.7878 0.0005034381 0.0008435399 0.0000000072 24060.405 + 370 -8638.7878 -8638.7878 0.0001050744 0.0004368008 0.0000000659 24060.405 + 380 -8638.7878 -8638.7878 0.0000127939 0.0003822331 0.0000001503 24060.404 + 390 -8638.7878 -8638.7878 0.0000102870 0.0003085895 0.0000003626 24060.401 + 400 -8638.7878 -8638.7878 0.0000153795 0.0002173162 0.0000000084 24060.398 + 410 -8638.7878 -8638.7878 0.0000166762 0.0002065760 0.0000000209 24060.397 + 420 -8638.7878 -8638.7878 0.0000098838 0.0001903394 0.0000000449 24060.397 + 430 -8638.7878 -8638.7878 0.0000154646 0.0001417776 0.0000001142 24060.395 + 440 -8638.7878 -8638.7878 0.0000734302 0.0001584259 0.0000000025 24060.394 + 450 -8638.7878 -8638.7878 0.0000149189 0.0001059754 0.0000000064 24060.394 + 460 -8638.7878 -8638.7878 0.0000051011 0.0000940137 0.0000000137 24060.393 + 470 -8638.7878 -8638.7878 0.0000800679 0.0001369245 0.0000000346 24060.392 + 480 -8638.7878 -8638.7878 0.0000174300 0.0000603252 0.0000000007 24060.392 + 490 -8638.7878 -8638.7878 0.0000016853 0.0000516242 0.0000000019 24060.392 + 500 -8638.7878 -8638.7878 0.0000019163 0.0000458853 0.0000000042 24060.392 + 510 -8638.7878 -8638.7878 0.0000026929 0.0000287951 0.0000000004 24060.391 + 520 -8638.7878 -8638.7878 0.0000072250 0.0000294234 0.0000000003 24060.391 + 530 -8638.7878 -8638.7878 0.0000025585 0.0000260184 0.0000000006 24060.391 + 540 -8638.7878 -8638.7878 0.0000009444 0.0000221035 0.0000000013 24060.391 + 550 -8638.7878 -8638.7878 0.0000172399 0.0000293221 0.0000000000 24060.39 + 560 -8638.7878 -8638.7878 0.0000033822 0.0000148369 0.0000000001 24060.39 + 570 -8638.7878 -8638.7878 0.0000004145 0.0000128892 0.0000000002 24060.39 + 580 -8638.7878 -8638.7878 0.0000003636 0.0000104065 0.0000000004 24060.39 + 590 -8638.7878 -8638.7878 0.0000006949 0.0000073604 0.0000000000 24060.39 + 600 -8638.7878 -8638.7878 0.0000004550 0.0000069858 0.0000000000 24060.39 + 610 -8638.7878 -8638.7878 0.0000002705 0.0000064271 0.0000000001 24060.39 + 620 -8638.7878 -8638.7878 0.0000004274 0.0000047909 0.0000000001 24060.39 + 630 -8638.7878 -8638.7878 0.0000025336 0.0000053210 0.0000000000 24060.39 + 640 -8638.7878 -8638.7878 0.0000005773 0.0000035713 0.0000000000 24060.39 + 650 -8638.7878 -8638.7878 0.0000001315 0.0000031757 0.0000000000 24060.39 + 660 -8638.7878 -8638.7878 0.0000027388 0.0000046149 0.0000000000 24060.39 + 670 -8638.7878 -8638.7878 0.0000005476 0.0000020449 0.0000000000 24060.39 + 680 -8638.7878 -8638.7878 0.0000000684 0.0000017461 0.0000000000 24060.39 + 690 -8638.7878 -8638.7878 0.0000000556 0.0000015531 0.0000000000 24060.39 + 700 -8638.7878 -8638.7878 0.0000000665 0.0000009720 0.0000000000 24060.39 + 710 -8638.7878 -8638.7878 0.0000002222 0.0000009975 0.0000000000 24060.39 + 720 -8638.7878 -8638.7878 0.0000000667 0.0000008816 0.0000000000 24060.39 + 730 -8638.7878 -8638.7878 0.0000000271 0.0000007491 0.0000000000 24060.39 + 740 -8638.7878 -8638.7878 0.0000005899 0.0000009891 0.0000000000 24060.39 + 750 -8638.7878 -8638.7878 0.0000001226 0.0000005016 0.0000000000 24060.39 + 760 -8638.7878 -8638.7878 0.0000000138 0.0000004377 0.0000000000 24060.39 + 770 -8638.7878 -8638.7878 0.0000000112 0.0000003534 0.0000000000 24060.39 + 780 -8638.7878 -8638.7878 0.0000000180 0.0000002492 0.0000000000 24060.39 + 790 -8638.7878 -8638.7878 0.0000000194 0.0000002369 0.0000000000 24060.39 + 800 -8638.7878 -8638.7878 0.0000000115 0.0000002183 0.0000000000 24060.39 + 810 -8638.7878 -8638.7878 0.0000000178 0.0000001628 0.0000000000 24060.39 + 820 -8638.7878 -8638.7878 0.0000000834 0.0000001823 0.0000000000 24060.39 + 830 -8638.7878 -8638.7878 0.0000000169 0.0000001219 0.0000000000 24060.39 + 840 -8638.7878 -8638.7878 0.0000000059 0.0000001082 0.0000000000 24060.39 + 850 -8638.7878 -8638.7878 0.0000000905 0.0000001571 0.0000000000 24060.39 + 860 -8638.7878 -8638.7878 0.0000000198 0.0000000695 0.0000000000 24060.39 + 870 -8638.7878 -8638.7878 0.0000000019 0.0000000596 0.0000000000 24060.39 + 880 -8638.7878 -8638.7878 0.0000000022 0.0000000530 0.0000000000 24060.39 + 890 -8638.7878 -8638.7878 0.0000000031 0.0000000333 0.0000000000 24060.39 + 900 -8638.7878 -8638.7878 0.0000000082 0.0000000340 0.0000000000 24060.39 + 910 -8638.7878 -8638.7878 0.0000000029 0.0000000301 0.0000000000 24060.39 + 920 -8638.7878 -8638.7878 0.0000000011 0.0000000256 0.0000000000 24060.39 + 930 -8638.7878 -8638.7878 0.0000000196 0.0000000339 0.0000000000 24060.39 + 940 -8638.7878 -8638.7878 0.0000000038 0.0000000172 0.0000000000 24060.39 + 950 -8638.7878 -8638.7878 0.0000000005 0.0000000150 0.0000000000 24060.39 + 960 -8638.7878 -8638.7878 0.0000000004 0.0000000121 0.0000000000 24060.39 + 966 -8638.7878 -8638.7878 0.0000000008 0.0000000087 0.0000000000 24060.39 +Loop time of 71.0648 on 1 procs for 966 steps with 2010 atoms + +99.8% CPU use with 1 MPI tasks x 1 OpenMP threads + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -8539.41337824707 -8638.78776794072 -8638.78776794073 + Force two-norm initial, final = 149.22189 8.6700128e-09 + Force max component initial, final = 33.381261 8.070854e-10 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 966 1017 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 70.96 | 70.96 | 70.96 | 0.0 | 99.85 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.025842 | 0.025842 | 0.025842 | 0.0 | 0.04 +Output | 0.0038696 | 0.0038696 | 0.0038696 | 0.0 | 0.01 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.07529 | | | 0.11 + +Nlocal: 2010 ave 2010 max 2010 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 4128 ave 4128 max 4128 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 113165 ave 113165 max 113165 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 226330 ave 226330 max 226330 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 226330 +Ave neighs/atom = 112.60199 +Neighbor list builds = 0 +Dangerous builds = 0 + +Total wall time: 0:01:11 diff --git a/examples/fire/log.12Jan22.meam.fire.g++.4 b/examples/fire/log.12Jan22.meam.fire.g++.4 new file mode 100644 index 0000000000..26969c2994 --- /dev/null +++ b/examples/fire/log.12Jan22.meam.fire.g++.4 @@ -0,0 +1,188 @@ +LAMMPS (22 Dec 2022) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task + +units metal +atom_style atomic +boundary p p p + +read_data data.fe +Reading data file ... + orthogonal box = (0 0 0) to (28.544 28.544 28.544) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 2010 atoms + reading velocities ... + 2010 velocities + read_data CPU = 0.008 seconds + +pair_style meam +pair_coeff * * FeTiClibrary.meam Fe Ti C FeTiC.meam C Fe + +thermo 10 + +thermo_style custom step pe etotal fmax fnorm temp press +thermo_modify format 4*6 %14.10f + +#dump equilibration all custom 1 dump.equilibration id type xu yu zu #v_Adam_m + +min_style fire +minimize 0 1e-8 2000 2000 +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.8 + ghost atom cutoff = 6.8 + binsize = 3.4, bins = 9 9 9 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair meam, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair meam, perpetual, half/full from (1) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none + Parameters for fire: + dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire + 0.1 20 1.1 0.5 0.25 0.99 10 0.02 eulerimplicit yes no +Per MPI rank memory allocation (min/avg/max) = 9.829 | 9.833 | 9.842 Mbytes + Step PotEng TotEng Fmax Fnorm Temp Press + 0 -8539.4134 -8539.4134 33.3812609852 149.2218938260 0.0000000000 42466.191 + 10 -8620.4188 -8561.2881 8.7382189895 39.4289227713 227.7028096591 31245.842 + 20 -8637.3058 -8611.0805 0.7027399836 5.0712657863 100.9892872429 25202.715 + 30 -8638.5165 -8635.874 0.3094254276 1.7040057516 10.1754959665 24080.467 + 40 -8638.7427 -8638.5392 0.0890706180 0.5572689004 0.7835708954 24100.748 + 50 -8638.7659 -8638.7619 0.0159599352 0.2120652264 0.0154352372 24069.592 + 60 -8638.7745 -8638.7656 0.0055805129 0.1093712230 0.0342244570 24065.745 + 70 -8638.7827 -8638.7687 0.0030177878 0.0608444174 0.0535987591 24064.023 + 80 -8638.7854 -8638.7854 0.0133124350 0.0520775184 0.0000023757 24062.203 + 90 -8638.7854 -8638.7854 0.0024041647 0.0414667362 0.0001379013 24062.178 + 100 -8638.7855 -8638.7854 0.0015720081 0.0405193198 0.0003414973 24062.128 + 110 -8638.7857 -8638.7854 0.0014582503 0.0385615718 0.0009091205 24062.03 + 120 -8638.7865 -8638.7856 0.0010692751 0.0300335877 0.0033297604 24061.625 + 130 -8638.7872 -8638.7872 0.0012042254 0.0198180280 0.0000839361 24061.119 + 140 -8638.7872 -8638.7872 0.0006807783 0.0194633254 0.0000241496 24061.115 + 150 -8638.7872 -8638.7872 0.0006707020 0.0191491051 0.0000676704 24061.106 + 160 -8638.7873 -8638.7872 0.0006471253 0.0184800327 0.0001689602 24061.083 + 170 -8638.7874 -8638.7873 0.0005401322 0.0154330632 0.0006051648 24060.975 + 180 -8638.7877 -8638.7876 0.0222503967 0.0419732193 0.0000864255 24060.676 + 190 -8638.7877 -8638.7877 0.0002671860 0.0076779892 0.0000010637 24060.676 + 200 -8638.7877 -8638.7877 0.0002645788 0.0076001326 0.0000055394 24060.673 + 210 -8638.7877 -8638.7877 0.0002585995 0.0074296740 0.0000158210 24060.667 + 220 -8638.7877 -8638.7877 0.0002305586 0.0066366674 0.0000625409 24060.637 + 230 -8638.7877 -8638.7877 0.0191152701 0.0318194000 0.0001633281 24060.515 + 240 -8638.7878 -8638.7878 0.0010683169 0.0037842930 0.0000002819 24060.51 + 250 -8638.7878 -8638.7878 0.0002863860 0.0032582040 0.0000015736 24060.509 + 260 -8638.7878 -8638.7878 0.0001086886 0.0031669815 0.0000034162 24060.506 + 270 -8638.7878 -8638.7878 0.0001002125 0.0029212065 0.0000096700 24060.497 + 280 -8638.7878 -8638.7878 0.0016933152 0.0031280416 0.0000328005 24060.455 + 290 -8638.7878 -8638.7878 0.0004172974 0.0017452435 0.0000005901 24060.449 + 300 -8638.7878 -8638.7878 0.0000516088 0.0015168494 0.0000016177 24060.445 + 310 -8638.7878 -8638.7878 0.0000458735 0.0013510065 0.0000035690 24060.439 + 320 -8638.7878 -8638.7878 0.0000529426 0.0008482378 0.0000003085 24060.421 + 330 -8638.7878 -8638.7878 0.0001793711 0.0008608557 0.0000002160 24060.42 + 340 -8638.7878 -8638.7878 0.0000552824 0.0007689773 0.0000004978 24060.418 + 350 -8638.7878 -8638.7878 0.0000220045 0.0006541813 0.0000011366 24060.414 + 360 -8638.7878 -8638.7878 0.0005034381 0.0008435399 0.0000000072 24060.405 + 370 -8638.7878 -8638.7878 0.0001050744 0.0004368008 0.0000000659 24060.405 + 380 -8638.7878 -8638.7878 0.0000127939 0.0003822331 0.0000001503 24060.404 + 390 -8638.7878 -8638.7878 0.0000102870 0.0003085895 0.0000003626 24060.401 + 400 -8638.7878 -8638.7878 0.0000153795 0.0002173162 0.0000000084 24060.398 + 410 -8638.7878 -8638.7878 0.0000166762 0.0002065760 0.0000000209 24060.397 + 420 -8638.7878 -8638.7878 0.0000098838 0.0001903394 0.0000000449 24060.397 + 430 -8638.7878 -8638.7878 0.0000154646 0.0001417776 0.0000001142 24060.395 + 440 -8638.7878 -8638.7878 0.0000734302 0.0001584259 0.0000000025 24060.394 + 450 -8638.7878 -8638.7878 0.0000149189 0.0001059754 0.0000000064 24060.394 + 460 -8638.7878 -8638.7878 0.0000051011 0.0000940137 0.0000000137 24060.393 + 470 -8638.7878 -8638.7878 0.0000800679 0.0001369245 0.0000000346 24060.392 + 480 -8638.7878 -8638.7878 0.0000174300 0.0000603252 0.0000000007 24060.392 + 490 -8638.7878 -8638.7878 0.0000016853 0.0000516242 0.0000000019 24060.392 + 500 -8638.7878 -8638.7878 0.0000019163 0.0000458853 0.0000000042 24060.392 + 510 -8638.7878 -8638.7878 0.0000026929 0.0000287951 0.0000000004 24060.391 + 520 -8638.7878 -8638.7878 0.0000072250 0.0000294234 0.0000000003 24060.391 + 530 -8638.7878 -8638.7878 0.0000025585 0.0000260184 0.0000000006 24060.391 + 540 -8638.7878 -8638.7878 0.0000009444 0.0000221035 0.0000000013 24060.391 + 550 -8638.7878 -8638.7878 0.0000172399 0.0000293221 0.0000000000 24060.39 + 560 -8638.7878 -8638.7878 0.0000033822 0.0000148369 0.0000000001 24060.39 + 570 -8638.7878 -8638.7878 0.0000004145 0.0000128892 0.0000000002 24060.39 + 580 -8638.7878 -8638.7878 0.0000003636 0.0000104065 0.0000000004 24060.39 + 590 -8638.7878 -8638.7878 0.0000006949 0.0000073604 0.0000000000 24060.39 + 600 -8638.7878 -8638.7878 0.0000004550 0.0000069858 0.0000000000 24060.39 + 610 -8638.7878 -8638.7878 0.0000002705 0.0000064271 0.0000000001 24060.39 + 620 -8638.7878 -8638.7878 0.0000004274 0.0000047909 0.0000000001 24060.39 + 630 -8638.7878 -8638.7878 0.0000025336 0.0000053210 0.0000000000 24060.39 + 640 -8638.7878 -8638.7878 0.0000005773 0.0000035713 0.0000000000 24060.39 + 650 -8638.7878 -8638.7878 0.0000001315 0.0000031757 0.0000000000 24060.39 + 660 -8638.7878 -8638.7878 0.0000027388 0.0000046149 0.0000000000 24060.39 + 670 -8638.7878 -8638.7878 0.0000005476 0.0000020449 0.0000000000 24060.39 + 680 -8638.7878 -8638.7878 0.0000000684 0.0000017461 0.0000000000 24060.39 + 690 -8638.7878 -8638.7878 0.0000000556 0.0000015531 0.0000000000 24060.39 + 700 -8638.7878 -8638.7878 0.0000000665 0.0000009720 0.0000000000 24060.39 + 710 -8638.7878 -8638.7878 0.0000002222 0.0000009975 0.0000000000 24060.39 + 720 -8638.7878 -8638.7878 0.0000000667 0.0000008816 0.0000000000 24060.39 + 730 -8638.7878 -8638.7878 0.0000000271 0.0000007491 0.0000000000 24060.39 + 740 -8638.7878 -8638.7878 0.0000005899 0.0000009891 0.0000000000 24060.39 + 750 -8638.7878 -8638.7878 0.0000001226 0.0000005016 0.0000000000 24060.39 + 760 -8638.7878 -8638.7878 0.0000000138 0.0000004377 0.0000000000 24060.39 + 770 -8638.7878 -8638.7878 0.0000000112 0.0000003534 0.0000000000 24060.39 + 780 -8638.7878 -8638.7878 0.0000000180 0.0000002492 0.0000000000 24060.39 + 790 -8638.7878 -8638.7878 0.0000000194 0.0000002369 0.0000000000 24060.39 + 800 -8638.7878 -8638.7878 0.0000000115 0.0000002183 0.0000000000 24060.39 + 810 -8638.7878 -8638.7878 0.0000000178 0.0000001628 0.0000000000 24060.39 + 820 -8638.7878 -8638.7878 0.0000000834 0.0000001823 0.0000000000 24060.39 + 830 -8638.7878 -8638.7878 0.0000000169 0.0000001219 0.0000000000 24060.39 + 840 -8638.7878 -8638.7878 0.0000000059 0.0000001082 0.0000000000 24060.39 + 850 -8638.7878 -8638.7878 0.0000000905 0.0000001571 0.0000000000 24060.39 + 860 -8638.7878 -8638.7878 0.0000000198 0.0000000695 0.0000000000 24060.39 + 870 -8638.7878 -8638.7878 0.0000000019 0.0000000596 0.0000000000 24060.39 + 880 -8638.7878 -8638.7878 0.0000000022 0.0000000530 0.0000000000 24060.39 + 890 -8638.7878 -8638.7878 0.0000000031 0.0000000333 0.0000000000 24060.39 + 900 -8638.7878 -8638.7878 0.0000000082 0.0000000340 0.0000000000 24060.39 + 910 -8638.7878 -8638.7878 0.0000000029 0.0000000301 0.0000000000 24060.39 + 920 -8638.7878 -8638.7878 0.0000000011 0.0000000256 0.0000000000 24060.39 + 930 -8638.7878 -8638.7878 0.0000000196 0.0000000339 0.0000000000 24060.39 + 940 -8638.7878 -8638.7878 0.0000000038 0.0000000172 0.0000000000 24060.39 + 950 -8638.7878 -8638.7878 0.0000000005 0.0000000150 0.0000000000 24060.39 + 960 -8638.7878 -8638.7878 0.0000000004 0.0000000121 0.0000000000 24060.39 + 966 -8638.7878 -8638.7878 0.0000000008 0.0000000087 0.0000000000 24060.39 +Loop time of 19.2478 on 4 procs for 966 steps with 2010 atoms + +99.7% CPU use with 4 MPI tasks x 1 OpenMP threads + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -8539.41337824882 -8638.78776794068 -8638.78776794069 + Force two-norm initial, final = 149.22189 8.6700796e-09 + Force max component initial, final = 33.381261 8.0698814e-10 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 966 1017 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 18.853 | 18.912 | 19.051 | 1.9 | 98.26 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.15835 | 0.29708 | 0.3559 | 14.9 | 1.54 +Output | 0.0026191 | 0.0027698 | 0.0032088 | 0.5 | 0.01 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.03585 | | | 0.19 + +Nlocal: 502.5 ave 506 max 501 min +Histogram: 2 0 1 0 0 0 0 0 0 1 +Nghost: 2140.5 ave 2142 max 2138 min +Histogram: 1 0 0 0 0 0 0 2 0 1 +Neighs: 28291.2 ave 28634 max 28130 min +Histogram: 2 0 1 0 0 0 0 0 0 1 +FullNghs: 56582.5 ave 57272 max 56234 min +Histogram: 2 0 1 0 0 0 0 0 0 1 + +Total # of neighbors = 226330 +Ave neighs/atom = 112.60199 +Neighbor list builds = 0 +Dangerous builds = 0 + +Total wall time: 0:00:19