diff --git a/examples/SPIN/iron/log.11May18.spin.iron.g++.1 b/examples/SPIN/iron/log.11May18.spin.iron.g++.1 deleted file mode 100644 index 1b27478002..0000000000 --- a/examples/SPIN/iron/log.11May18.spin.iron.g++.1 +++ /dev/null @@ -1,1115 +0,0 @@ -LAMMPS (11 May 2018) -# bcc iron in a 3d periodic box - -clear -units metal -atom_style spin - -dimension 3 -boundary p p p - -# necessary for the serial algorithm (sametag) -atom_modify map array - -lattice bcc 2.8665 -Lattice spacing in x,y,z = 2.8665 2.8665 2.8665 -region box block 0.0 5.0 0.0 5.0 0.0 5.0 -create_box 1 box -Created orthogonal box = (0 0 0) to (14.3325 14.3325 14.3325) - 1 by 1 by 1 MPI processor grid -create_atoms 1 box -Created 250 atoms - Time spent = 0.000727415 secs - -# setting mass, mag. moments, and interactions for bcc iron - -mass 1 55.845 - -set group all spin/random 31 2.2 - 250 settings made for spin/random -velocity all create 100 4928459 rot yes dist gaussian - -pair_style hybrid/overlay eam/alloy spin/exchange 3.5 -pair_coeff * * eam/alloy Fe_Mishin2006.eam.alloy Fe -pair_coeff * * spin/exchange exchange 3.4 0.02726 0.2171 1.841 - -neighbor 0.1 bin -neigh_modify every 10 check yes delay 20 - -fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 -fix 2 all langevin/spin 0.0 0.0 21 - -fix 3 all nve/spin lattice yes -timestep 0.0001 - -# compute and output options - -compute out_mag all compute/spin -compute out_pe all pe -compute out_ke all ke -compute out_temp all temp - -variable magz equal c_out_mag[3] -variable magnorm equal c_out_mag[4] -variable emag equal c_out_mag[5] -variable tmag equal c_out_mag[6] - -thermo_style custom step time v_magnorm v_tmag temp v_emag ke pe etotal -thermo 50 - -compute outsp all property/atom spx spy spz sp fmx fmy fmz -dump 100 all custom 1 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] - -run 50000 -Neighbor list info ... - update every 10 steps, delay 20 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 5.77337 - ghost atom cutoff = 5.77337 - binsize = 2.88668, bins = 5 5 5 - 2 neighbor lists, perpetual/occasional/extra = 2 0 0 - (1) pair eam/alloy, perpetual, half/full from (2) - attributes: half, newton on - pair build: halffull/newton - stencil: none - bin: none - (2) pair spin/exchange, perpetual - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 7.319 | 7.319 | 7.319 Mbytes -Step Time v_magnorm v_tmag Temp v_emag KinEng PotEng TotEng - 0 0 0.076456975 9109.0924 100.00358 -0.85791269 3.2186929 -1070.8579 -1067.6392 - 50 0.005 0.076456974 9316.7659 96.663685 -0.86504718 3.1111957 -1070.7504 -1067.6392 - 100 0.01 0.076456983 9488.3743 86.965803 -0.88035771 2.7990619 -1070.4383 -1067.6392 - 150 0.015 0.076456973 9589.0566 72.421197 -0.8996913 2.3309324 -1069.9702 -1067.6392 - 200 0.02 0.076456944 9415.3095 55.633188 -0.921682 1.7905973 -1069.4298 -1067.6392 - 250 0.025 0.076456953 8878.9394 39.802206 -0.94649004 1.2810649 -1068.9203 -1067.6392 - 300 0.03 0.076457027 8203.3388 27.882295 -0.97253854 0.8974133 -1068.5366 -1067.6392 - 350 0.035 0.076457103 7720.309 21.776538 -0.99708692 0.70089477 -1068.3401 -1067.6392 - 400 0.04 0.076457117 7531.0683 21.857102 -1.0190244 0.70348778 -1068.3427 -1067.6392 - 450 0.045 0.076457072 7479.8073 26.959407 -1.0389343 0.86770942 -1068.5069 -1067.6392 - 500 0.05 0.076457001 7461.6683 34.92521 -1.0582008 1.124095 -1068.7633 -1067.6392 - 550 0.055 0.076456962 7396.1112 43.405912 -1.0785156 1.397053 -1069.0363 -1067.6392 - 600 0.06 0.076456997 7121.894 50.544844 -1.102048 1.626825 -1069.2661 -1067.6392 - 650 0.065 0.076457079 6683.4805 55.261218 -1.1296588 1.7786252 -1069.4179 -1067.6392 - 700 0.07 0.076457136 6313.6896 57.25083 -1.1595102 1.8426624 -1069.4819 -1067.6392 - 750 0.075 0.076457132 6199.0363 56.934336 -1.1893875 1.8324758 -1069.4717 -1067.6392 - 800 0.08 0.076457116 6265.997 55.266343 -1.2181223 1.7787901 -1069.418 -1067.6392 - 850 0.085 0.076457116 6326.5886 53.376453 -1.2443326 1.7179626 -1069.3572 -1067.6392 - 900 0.09 0.076457121 6336.1261 52.279557 -1.2676425 1.6826581 -1069.3219 -1067.6392 - 950 0.095 0.076457122 6288.4204 52.667743 -1.2902335 1.6951522 -1069.3344 -1067.6392 - 1000 0.1 0.076457135 6122.1622 54.684094 -1.314147 1.76005 -1069.3993 -1067.6392 - 1050 0.105 0.076457155 5830.2219 57.880399 -1.3392396 1.8629256 -1069.5022 -1067.6392 - 1100 0.11 0.076457162 5477.4214 61.505616 -1.3662331 1.979606 -1069.6188 -1067.6392 - 1150 0.115 0.076457195 5194.1423 64.810972 -1.3984474 2.0859914 -1069.7252 -1067.6392 - 1200 0.12 0.076457219 5096.2484 67.147472 -1.438326 2.1611935 -1069.8004 -1067.6392 - 1250 0.125 0.076457214 5180.7444 67.957533 -1.4822383 2.1872659 -1069.8265 -1067.6392 - 1300 0.13 0.076457208 5332.4483 66.96652 -1.5226303 2.1553694 -1069.7946 -1067.6392 - 1350 0.135 0.076457225 5441.1287 64.471602 -1.5553539 2.0750686 -1069.7143 -1067.6392 - 1400 0.14 0.076457244 5466.8622 61.292592 -1.5804721 1.9727496 -1069.612 -1067.6392 - 1450 0.145 0.07645724 5403.309 58.518161 -1.6006864 1.8834524 -1069.5227 -1067.6392 - 1500 0.15 0.076457224 5275.2171 57.1713 -1.6196756 1.8401027 -1069.4793 -1067.6392 - 1550 0.155 0.076457217 5122.7481 57.878063 -1.6407322 1.8628504 -1069.5021 -1067.6392 - 1600 0.16 0.076457217 4968.5049 60.639452 -1.6657935 1.9517278 -1069.591 -1067.6392 - 1650 0.165 0.076457208 4850.1861 64.668839 -1.690847 2.0814168 -1069.7206 -1067.6392 - 1700 0.17 0.076457217 4809.0194 68.693586 -1.7087416 2.2109564 -1069.8502 -1067.6392 - 1750 0.175 0.076457274 4835.8611 71.611033 -1.7188587 2.3048567 -1069.9441 -1067.6392 - 1800 0.18 0.076457318 4929.7428 72.815077 -1.7280248 2.3436098 -1069.9828 -1067.6392 - 1850 0.185 0.076457279 5036.6365 72.102335 -1.7426092 2.3206696 -1069.9599 -1067.6392 - 1900 0.19 0.076457222 5116.2436 69.579977 -1.7638235 2.2394856 -1069.8787 -1067.6392 - 1950 0.195 0.076457228 5207.2334 65.715745 -1.7895824 2.1151122 -1069.7543 -1067.6392 - 2000 0.2 0.076457288 5216.0413 61.340972 -1.8174915 1.9743068 -1069.6135 -1067.6392 - 2050 0.205 0.076457267 5023.1601 57.468628 -1.8456914 1.8496724 -1069.4889 -1067.6392 - 2100 0.21 0.076457198 4748.7818 55.033266 -1.8742291 1.7712884 -1069.4105 -1067.6392 - 2150 0.215 0.076457199 4558.1302 54.573806 -1.9035225 1.7565003 -1069.3957 -1067.6392 - 2200 0.22 0.076457185 4483.1644 56.074241 -1.9322669 1.804793 -1069.444 -1067.6392 - 2250 0.225 0.076457114 4430.1583 59.0552 -1.9577399 1.9007374 -1069.54 -1067.6392 - 2300 0.23 0.076457092 4353.7973 62.874849 -1.9801275 2.0236758 -1069.6629 -1067.6392 - 2350 0.235 0.076457145 4303.5275 66.892738 -2.0022129 2.1529947 -1069.7922 -1067.6392 - 2400 0.24 0.076457171 4258.6889 70.426826 -2.0233072 2.2667421 -1069.906 -1067.6392 - 2450 0.245 0.076457169 4178.5775 72.910422 -2.0405304 2.3466785 -1069.9859 -1067.6392 - 2500 0.25 0.07645717 4114.786 74.106367 -2.0531755 2.3851709 -1070.0244 -1067.6392 - 2550 0.255 0.076457136 4067.5017 74.169349 -2.0634674 2.3871981 -1070.0264 -1067.6392 - 2600 0.26 0.076457099 4045.3324 73.586199 -2.0755814 2.3684289 -1070.0077 -1067.6392 - 2650 0.265 0.076457099 4137.898 72.914235 -2.0913646 2.3468012 -1069.986 -1067.6392 - 2700 0.27 0.076457106 4332.063 72.583192 -2.1091075 2.3361464 -1069.9754 -1067.6392 - 2750 0.275 0.07645709 4465.1953 72.814559 -2.125099 2.3435931 -1069.9828 -1067.6392 - 2800 0.28 0.076457051 4516.5192 73.652154 -2.1371914 2.3705517 -1070.0098 -1067.6392 - 2850 0.285 0.076457019 4555.5962 75.060211 -2.1489378 2.4158711 -1070.0551 -1067.6392 - 2900 0.29 0.076457069 4544.2734 76.844795 -2.1667679 2.4733094 -1070.1125 -1067.6392 - 2950 0.295 0.076457172 4460.2109 78.48171 -2.1924421 2.5259948 -1070.1652 -1067.6392 - 3000 0.3 0.076457219 4323.2746 79.20682 -2.2209955 2.549333 -1070.1886 -1067.6392 - 3050 0.305 0.076457213 4155.688 78.543529 -2.2505299 2.5279844 -1070.1672 -1067.6392 - 3100 0.31 0.076457203 3969.6188 76.554785 -2.2858382 2.4639752 -1070.1032 -1067.6392 - 3150 0.315 0.076457187 3761.432 73.396149 -2.3245055 2.362312 -1070.0015 -1067.6392 - 3200 0.32 0.076457142 3602.8035 69.313196 -2.3577056 2.230899 -1069.8701 -1067.6392 - 3250 0.325 0.076457116 3505.707 65.032482 -2.3836874 2.0931209 -1069.7324 -1067.6392 - 3300 0.33 0.07645716 3424.8795 61.551539 -2.4057167 1.9810841 -1069.6203 -1067.6392 - 3350 0.335 0.076457236 3335.9672 59.709703 -2.4251844 1.9218031 -1069.561 -1067.6392 - 3400 0.34 0.076457298 3238.0186 60.026953 -2.4425501 1.9320141 -1069.5712 -1067.6392 - 3450 0.345 0.076457297 3185.0674 62.613739 -2.4593531 2.0152718 -1069.6545 -1067.6392 - 3500 0.35 0.07645723 3197.4087 67.011871 -2.4756907 2.1568291 -1069.7961 -1067.6392 - 3550 0.355 0.076457177 3216.1428 72.316209 -2.4911379 2.3275533 -1069.9668 -1067.6392 - 3600 0.36 0.076457165 3241.0326 77.550071 -2.5083858 2.4960092 -1070.1352 -1067.6392 - 3650 0.365 0.076457168 3309.6874 81.877688 -2.5306273 2.6352969 -1070.2745 -1067.6392 - 3700 0.37 0.07645718 3350.748 84.764646 -2.5595247 2.7282159 -1070.3674 -1067.6392 - 3750 0.375 0.07645721 3368.085 86.031781 -2.5938559 2.7689996 -1070.4082 -1067.6392 - 3800 0.38 0.076457208 3425.3173 85.733048 -2.6266899 2.7593847 -1070.3986 -1067.6392 - 3850 0.385 0.076457165 3420.4429 84.240647 -2.6514805 2.7113506 -1070.3506 -1067.6392 - 3900 0.39 0.076457146 3323.0403 82.320886 -2.6700966 2.6495616 -1070.2888 -1067.6392 - 3950 0.395 0.076457179 3273.2625 80.780607 -2.6892405 2.5999865 -1070.2392 -1067.6392 - 4000 0.4 0.076457229 3313.2671 79.92769 -2.709641 2.5725347 -1070.2118 -1067.6392 - 4050 0.405 0.076457272 3381.1117 79.663389 -2.7291493 2.564028 -1070.2033 -1067.6392 - 4100 0.41 0.07645731 3373.3005 79.895158 -2.7514856 2.5714877 -1070.2107 -1067.6392 - 4150 0.415 0.076457296 3279.6989 80.402828 -2.7788004 2.5878274 -1070.2271 -1067.6392 - 4200 0.42 0.076457251 3197.0478 80.770336 -2.8064773 2.599656 -1070.2389 -1067.6392 - 4250 0.425 0.076457243 3160.9065 80.756747 -2.8307967 2.5992186 -1070.2385 -1067.6392 - 4300 0.43 0.076457282 3173.9599 80.446488 -2.852192 2.5892326 -1070.2285 -1067.6392 - 4350 0.435 0.076457289 3185.8003 80.110494 -2.8726607 2.5784184 -1070.2177 -1067.6392 - 4400 0.44 0.076457262 3166.3054 80.045036 -2.8936787 2.5763116 -1070.2155 -1067.6392 - 4450 0.445 0.076457226 3177.4332 80.500194 -2.9171408 2.5909612 -1070.2302 -1067.6392 - 4500 0.45 0.076457174 3238.8362 81.573722 -2.9447352 2.6255135 -1070.2647 -1067.6392 - 4550 0.455 0.07645714 3277.7104 83.104228 -2.975052 2.6747741 -1070.314 -1067.6392 - 4600 0.46 0.076457157 3224.8571 84.845473 -3.0065552 2.7308174 -1070.37 -1067.6392 - 4650 0.465 0.076457215 3112.9952 86.608217 -3.03972 2.7875527 -1070.4268 -1067.6392 - 4700 0.47 0.076457254 3001.141 88.18732 -3.074928 2.8383773 -1070.4776 -1067.6392 - 4750 0.475 0.076457235 2904.0735 89.204263 -3.1082127 2.8711084 -1070.5103 -1067.6392 - 4800 0.48 0.076457195 2832.0276 89.24571 -3.134302 2.8724424 -1070.5117 -1067.6392 - 4850 0.485 0.076457172 2833.7453 88.206351 -3.1541802 2.8389899 -1070.4782 -1067.6392 - 4900 0.49 0.076457184 2941.993 86.310712 -3.1725372 2.7779773 -1070.4172 -1067.6392 - 4950 0.495 0.076457228 3082.4825 84.029047 -3.1931038 2.7045401 -1070.3438 -1067.6392 - 5000 0.5 0.07645727 3155.7095 81.99875 -3.2175967 2.6391934 -1070.2784 -1067.6392 - 5050 0.505 0.076457297 3162.1875 80.72053 -3.2420203 2.5980529 -1070.2373 -1067.6392 - 5100 0.51 0.076457279 3133.3889 80.483768 -3.2606472 2.5904325 -1070.2297 -1067.6392 - 5150 0.515 0.076457223 3144.6361 81.566513 -3.2759117 2.6252815 -1070.2645 -1067.6392 - 5200 0.52 0.076457166 3156.8183 84.062018 -3.2944729 2.7056013 -1070.3448 -1067.6392 - 5250 0.525 0.076457128 3059.9886 87.694328 -3.3209415 2.82251 -1070.4617 -1067.6392 - 5300 0.53 0.076457126 2891.6506 91.782947 -3.3547324 2.9541054 -1070.5933 -1067.6392 - 5350 0.535 0.076457151 2751.9451 95.417928 -3.3914125 3.0711001 -1070.7103 -1067.6392 - 5400 0.54 0.07645725 2681.0265 97.845096 -3.4276651 3.1492204 -1070.7885 -1067.6392 - 5450 0.545 0.076457325 2657.0871 98.736021 -3.4632111 3.1778955 -1070.8171 -1067.6392 - 5500 0.55 0.076457263 2653.1919 98.075727 -3.4957627 3.1566434 -1070.7959 -1067.6392 - 5550 0.555 0.076457185 2644.2053 96.114963 -3.5208827 3.0935347 -1070.7328 -1067.6392 - 5600 0.56 0.076457195 2622.4174 93.525807 -3.5389264 3.0102007 -1070.6494 -1067.6392 - 5650 0.565 0.07645725 2616.3851 91.264369 -3.5558733 2.9374145 -1070.5766 -1067.6392 - 5700 0.57 0.076457256 2608.2454 90.135397 -3.5771374 2.9010777 -1070.5403 -1067.6392 - 5750 0.575 0.076457193 2573.217 90.456889 -3.6030061 2.9114252 -1070.5507 -1067.6392 - 5800 0.58 0.076457145 2565.3325 92.099499 -3.6318265 2.9642939 -1070.6035 -1067.6392 - 5850 0.585 0.076457161 2566.2763 94.62532 -3.6627041 3.0455894 -1070.6848 -1067.6392 - 5900 0.59 0.076457186 2564.6814 97.321391 -3.6927592 3.1323645 -1070.7716 -1067.6392 - 5950 0.595 0.076457195 2570.6317 99.384979 -3.7170023 3.1987827 -1070.838 -1067.6392 - 6000 0.6 0.076457206 2556.8466 100.3814 -3.7363622 3.2308533 -1070.8701 -1067.6392 - 6050 0.605 0.076457195 2521.7989 100.35237 -3.7587516 3.2299188 -1070.8692 -1067.6392 - 6100 0.61 0.076457175 2476.1857 99.370382 -3.7869326 3.1983129 -1070.8375 -1067.6392 - 6150 0.615 0.076457178 2397.2805 97.465979 -3.8168635 3.1370182 -1070.7763 -1067.6392 - 6200 0.62 0.07645713 2286.8528 94.931714 -3.8450242 3.0554509 -1070.6947 -1067.6392 - 6250 0.625 0.076457116 2250.5238 92.438461 -3.8722441 2.9752036 -1070.6144 -1067.6392 - 6300 0.63 0.076457156 2338.521 90.714356 -3.9006124 2.9197119 -1070.5589 -1067.6392 - 6350 0.635 0.07645717 2433.0115 90.142291 -3.9291158 2.9012996 -1070.5405 -1067.6392 - 6400 0.64 0.076457159 2467.5348 90.771111 -3.9562691 2.9215387 -1070.5608 -1067.6392 - 6450 0.645 0.076457107 2475.8592 92.488016 -3.9828131 2.9767986 -1070.616 -1067.6392 - 6500 0.65 0.0764571 2489.7418 95.127451 -4.0122141 3.0617508 -1070.701 -1067.6392 - 6550 0.655 0.076457169 2500.4747 98.171693 -4.0419177 3.1597321 -1070.799 -1067.6392 - 6600 0.66 0.076457208 2530.7924 100.74938 -4.0631997 3.242697 -1070.8819 -1067.6392 - 6650 0.665 0.076457205 2539.1274 102.26227 -4.0743158 3.2913904 -1070.9306 -1067.6392 - 6700 0.67 0.076457193 2456.6296 102.74328 -4.083416 3.3068723 -1070.9461 -1067.6392 - 6750 0.675 0.076457138 2387.5795 102.56259 -4.0973623 3.3010567 -1070.9403 -1067.6392 - 6800 0.68 0.076457109 2401.1036 102.04306 -4.113996 3.284335 -1070.9236 -1067.6392 - 6850 0.685 0.076457149 2426.9334 101.49407 -4.1282015 3.2666654 -1070.9059 -1067.6392 - 6900 0.69 0.076457185 2389.4808 101.35428 -4.1401792 3.2621662 -1070.9014 -1067.6392 - 6950 0.695 0.076457175 2323.8732 101.97431 -4.1517617 3.2821222 -1070.9214 -1067.6392 - 7000 0.7 0.076457145 2273.8742 103.4638 -4.1630859 3.3300628 -1070.9693 -1067.6392 - 7050 0.705 0.076457126 2231.6619 105.80757 -4.1770066 3.4054989 -1071.0447 -1067.6392 - 7100 0.71 0.076457114 2185.0913 108.81901 -4.1989399 3.5024243 -1071.1417 -1067.6392 - 7150 0.715 0.076457137 2139.1488 111.85718 -4.2283649 3.60021 -1071.2394 -1067.6392 - 7200 0.72 0.076457149 2101.4843 113.84985 -4.2560033 3.6643459 -1071.3036 -1067.6392 - 7250 0.725 0.07645712 2118.2459 113.9441 -4.2761251 3.6673792 -1071.3066 -1067.6392 - 7300 0.73 0.076457121 2191.8612 111.95162 -4.2925363 3.6032496 -1071.2425 -1067.6392 - 7350 0.735 0.076457137 2227.2133 108.21226 -4.3103732 3.4828957 -1071.1221 -1067.6392 - 7400 0.74 0.076457111 2182.8818 103.43153 -4.3300151 3.329024 -1070.9683 -1067.6392 - 7450 0.745 0.076457109 2101.9195 98.839733 -4.354205 3.1812335 -1070.8205 -1067.6392 - 7500 0.75 0.076457149 2036.6331 95.828658 -4.3866968 3.0843197 -1070.7235 -1067.6392 - 7550 0.755 0.076457161 1994.7766 95.143411 -4.4221882 3.0622645 -1070.7015 -1067.6392 - 7600 0.76 0.076457127 1970.8688 96.749372 -4.4522754 3.1139536 -1070.7532 -1067.6392 - 7650 0.765 0.076457086 1994.0036 100.15642 -4.4763519 3.223612 -1070.8628 -1067.6392 - 7700 0.77 0.076457048 2073.628 104.50472 -4.498005 3.3635656 -1071.0028 -1067.6392 - 7750 0.775 0.076457027 2167.9613 108.65949 -4.5168957 3.49729 -1071.1365 -1067.6392 - 7800 0.78 0.07645702 2217.2571 111.71851 -4.5326316 3.5957471 -1071.235 -1067.6392 - 7850 0.785 0.076457018 2202.7741 113.32785 -4.548779 3.6475449 -1071.2868 -1067.6392 - 7900 0.79 0.076457015 2164.9013 113.50963 -4.5689927 3.6533954 -1071.2926 -1067.6392 - 7950 0.795 0.076457037 2130.7469 112.46016 -4.5932603 3.6196176 -1071.2589 -1067.6392 - 8000 0.8 0.076457043 2075.0145 110.59865 -4.6198672 3.5597035 -1071.1989 -1067.6392 - 8050 0.805 0.076457061 2007.4917 108.6927 -4.6506917 3.4983589 -1071.1376 -1067.6392 - 8100 0.81 0.076457077 1991.5702 107.59433 -4.6877068 3.4630069 -1071.1022 -1067.6392 - 8150 0.815 0.07645708 2031.0743 107.95739 -4.7305236 3.4746923 -1071.1139 -1067.6392 - 8200 0.82 0.076457089 2054.3404 109.99515 -4.7756305 3.5402792 -1071.1795 -1067.6392 - 8250 0.825 0.076457091 2082.2542 113.4122 -4.8195703 3.6502597 -1071.2895 -1067.6392 - 8300 0.83 0.076457089 2137.8944 117.42257 -4.8606167 3.7793367 -1071.4186 -1067.6392 - 8350 0.835 0.076457127 2145.0506 120.77123 -4.8931181 3.8871159 -1071.5263 -1067.6392 - 8400 0.84 0.076457184 2101.9996 122.34334 -4.9126837 3.9377155 -1071.5769 -1067.6392 - 8450 0.845 0.076457201 2057.1092 121.73484 -4.921619 3.9181301 -1071.5574 -1067.6392 - 8500 0.85 0.076457149 2005.1132 119.2385 -4.9251343 3.8377838 -1071.477 -1067.6392 - 8550 0.855 0.076457098 1942.6247 115.64537 -4.9291799 3.722136 -1071.3614 -1067.6392 - 8600 0.86 0.076457115 1910.1502 111.98317 -4.9396222 3.6042654 -1071.2435 -1067.6392 - 8650 0.865 0.076457185 1943.3663 109.19353 -4.9603011 3.5144784 -1071.1537 -1067.6392 - 8700 0.87 0.076457254 2019.4182 107.80177 -4.9898541 3.4696837 -1071.1089 -1067.6392 - 8750 0.875 0.076457249 2073.1225 107.76716 -5.0205034 3.4685697 -1071.1078 -1067.6392 - 8800 0.88 0.076457175 2088.6545 108.72646 -5.0437829 3.4994455 -1071.1387 -1067.6392 - 8850 0.885 0.076457093 2077.5406 110.36499 -5.0572565 3.5521827 -1071.1914 -1067.6392 - 8900 0.89 0.076457088 2039.5392 112.51291 -5.0650529 3.6213154 -1071.2605 -1067.6392 - 8950 0.895 0.076457167 2016.6853 114.99374 -5.0744542 3.7011627 -1071.3404 -1067.6392 - 9000 0.9 0.076457241 2000.3012 117.47475 -5.0917242 3.781016 -1071.4202 -1067.6392 - 9050 0.905 0.076457226 1957.0091 119.35854 -5.1139655 3.8416472 -1071.4809 -1067.6392 - 9100 0.91 0.076457166 1923.1545 120.23087 -5.1350957 3.869724 -1071.509 -1067.6392 - 9150 0.915 0.076457128 1933.618 120.11319 -5.1511544 3.8659364 -1071.5052 -1067.6392 - 9200 0.92 0.076457114 1961.4473 119.3017 -5.1596749 3.8398178 -1071.4791 -1067.6392 - 9250 0.925 0.076457136 1962.1 118.34889 -5.1642618 3.8091509 -1071.4484 -1067.6392 - 9300 0.93 0.076457156 1942.9357 117.84262 -5.1720815 3.7928561 -1071.4321 -1067.6392 - 9350 0.935 0.076457138 1911.4886 118.10075 -5.1877615 3.8011641 -1071.4404 -1067.6392 - 9400 0.94 0.076457123 1890.6033 118.99959 -5.2079977 3.830094 -1071.4693 -1067.6392 - 9450 0.945 0.076457145 1911.9879 120.23989 -5.2265042 3.8700141 -1071.5092 -1067.6392 - 9500 0.95 0.076457172 1944.8053 121.67513 -5.2423826 3.9162086 -1071.5554 -1067.6392 - 9550 0.955 0.076457175 1950.6137 123.16708 -5.2566963 3.9642282 -1071.6035 -1067.6392 - 9600 0.96 0.076457174 1953.467 124.46943 -5.2686278 4.0061451 -1071.6454 -1067.6392 - 9650 0.965 0.076457174 1991.321 125.52237 -5.2816008 4.0400348 -1071.6793 -1067.6392 - 9700 0.97 0.076457153 2064.4494 126.48746 -5.3037304 4.0710971 -1071.7103 -1067.6392 - 9750 0.975 0.076457119 2117.0576 127.38593 -5.3401962 4.100015 -1071.7392 -1067.6392 - 9800 0.98 0.076457147 2129.8396 127.90735 -5.38872 4.1167973 -1071.756 -1067.6392 - 9850 0.985 0.076457201 2114.5902 127.47883 -5.4369444 4.103005 -1071.7422 -1067.6392 - 9900 0.99 0.076457216 2054.2807 125.71916 -5.4695662 4.0463688 -1071.6856 -1067.6392 - 9950 0.995 0.076457168 1984.2158 123.01154 -5.4834672 3.9592219 -1071.5985 -1067.6392 - 10000 1 0.076457131 1962.6658 120.32305 -5.4872199 3.8726906 -1071.5119 -1067.6392 - 10050 1.005 0.076457159 1973.2973 118.61523 -5.4922129 3.8177233 -1071.457 -1067.6392 - 10100 1.01 0.076457216 1957.9424 118.36973 -5.5066432 3.8098215 -1071.4491 -1067.6392 - 10150 1.015 0.076457197 1942.1125 119.27525 -5.5290592 3.8389666 -1071.4782 -1067.6392 - 10200 1.02 0.076457142 1978.3009 120.6949 -5.5571675 3.8846591 -1071.5239 -1067.6392 - 10250 1.025 0.076457171 2058.9652 122.05983 -5.5914809 3.9285903 -1071.5678 -1067.6392 - 10300 1.03 0.07645722 2104.5325 122.92754 -5.6303584 3.9565181 -1071.5958 -1067.6392 - 10350 1.035 0.07645723 2072.9687 123.15237 -5.6697758 3.9637547 -1071.603 -1067.6392 - 10400 1.04 0.076457234 2012.912 123.02584 -5.7067292 3.9596822 -1071.5989 -1067.6392 - 10450 1.045 0.076457242 1971.6903 123.23438 -5.7426231 3.9663941 -1071.6056 -1067.6392 - 10500 1.05 0.0764573 1932.8929 124.43675 -5.7779702 4.0050935 -1071.6443 -1067.6392 - 10550 1.055 0.076457357 1892.1027 126.80016 -5.8082237 4.0811614 -1071.7204 -1067.6392 - 10600 1.06 0.076457317 1911.4422 130.09167 -5.8347562 4.1871012 -1071.8263 -1067.6392 - 10650 1.065 0.076457251 1994.4648 133.74505 -5.8634891 4.3046881 -1071.9439 -1067.6392 - 10700 1.07 0.076457242 2058.3043 136.94864 -5.8957766 4.4077983 -1072.047 -1067.6392 - 10750 1.075 0.076457284 2065.4421 138.83647 -5.9266133 4.4685595 -1072.1078 -1067.6392 - 10800 1.08 0.076457341 2054.3284 138.84647 -5.9519915 4.4688815 -1072.1081 -1067.6392 - 10850 1.085 0.076457339 2019.0718 136.8565 -5.9690783 4.4048328 -1072.0441 -1067.6392 - 10900 1.09 0.076457316 1950.5439 133.30535 -5.9772058 4.290536 -1071.9298 -1067.6392 - 10950 1.095 0.076457386 1880.7681 129.31046 -5.9839906 4.1619576 -1071.8012 -1067.6392 - 11000 1.1 0.076457422 1858.5762 126.17301 -5.9991286 4.0609761 -1071.7002 -1067.6392 - 11050 1.105 0.076457344 1895.8864 124.66179 -6.0225804 4.0123366 -1071.6516 -1067.6392 - 11100 1.11 0.076457251 1940.5442 124.88033 -6.0460181 4.0193704 -1071.6586 -1067.6392 - 11150 1.115 0.076457202 1961.4346 126.74742 -6.0683173 4.0794642 -1071.7187 -1067.6392 - 11200 1.12 0.076457268 1940.4836 129.91024 -6.0923522 4.1812618 -1071.8205 -1067.6392 - 11250 1.125 0.07645736 1893.8666 133.48134 -6.1129806 4.2962004 -1071.9354 -1067.6392 - 11300 1.13 0.076457404 1883.0365 136.68921 -6.127246 4.3994482 -1072.0387 -1067.6392 - 11350 1.135 0.076457466 1882.1011 139.1981 -6.1379481 4.480199 -1072.1194 -1067.6392 - 11400 1.14 0.076457485 1867.5435 140.91567 -6.1513193 4.5354803 -1072.1747 -1067.6392 - 11450 1.145 0.076457418 1847.4052 141.74281 -6.1759478 4.5621023 -1072.2013 -1067.6392 - 11500 1.15 0.076457338 1813.6291 141.28184 -6.2119682 4.5472657 -1072.1865 -1067.6392 - 11550 1.155 0.076457333 1784.6892 139.23575 -6.2525061 4.4814106 -1072.1206 -1067.6392 - 11600 1.16 0.076457369 1755.4332 135.80671 -6.2888206 4.3710442 -1072.0103 -1067.6392 - 11650 1.165 0.076457401 1699.9293 131.63594 -6.3110048 4.236805 -1071.876 -1067.6392 - 11700 1.17 0.076457404 1653.9907 128.00726 -6.3221466 4.120013 -1071.7592 -1067.6392 - 11750 1.175 0.076457374 1643.4316 126.38341 -6.3360107 4.067748 -1071.707 -1067.6392 - 11800 1.18 0.07645738 1673.0949 127.37545 -6.3582141 4.0996777 -1071.7389 -1067.6392 - 11850 1.185 0.076457443 1718.7225 130.55123 -6.3857492 4.2018928 -1071.8411 -1067.6392 - 11900 1.19 0.076457444 1724.682 134.87067 -6.4146926 4.3409171 -1071.9801 -1067.6392 - 11950 1.195 0.076457414 1724.3414 139.24431 -6.4451679 4.4816863 -1072.1209 -1067.6392 - 12000 1.2 0.07645743 1749.066 142.81679 -6.4797792 4.5966692 -1072.2359 -1067.6392 - 12050 1.205 0.076457426 1742.2617 144.86234 -6.5158489 4.6625067 -1072.3017 -1067.6392 - 12100 1.21 0.076457401 1675.5507 144.96503 -6.548258 4.6658119 -1072.305 -1067.6392 - 12150 1.215 0.076457385 1610.7217 143.28189 -6.5749551 4.6116388 -1072.2509 -1067.6392 - 12200 1.22 0.07645736 1594.8876 140.48135 -6.5962025 4.5215012 -1072.1607 -1067.6392 - 12250 1.225 0.076457308 1625.0427 137.50616 -6.6145044 4.4257425 -1072.065 -1067.6392 - 12300 1.23 0.076457299 1685.9568 135.20765 -6.6302129 4.3517632 -1071.991 -1067.6392 - 12350 1.235 0.07645735 1733.821 134.30584 -6.6414385 4.3227378 -1071.962 -1067.6392 - 12400 1.24 0.076457353 1729.246 135.30039 -6.6446018 4.3547479 -1071.994 -1067.6392 - 12450 1.245 0.076457334 1680.067 138.31057 -6.6400277 4.4516331 -1072.0909 -1067.6392 - 12500 1.25 0.076457325 1617.8899 143.09184 -6.6404768 4.6055219 -1072.2448 -1067.6392 - 12550 1.255 0.07645726 1599.1888 148.81179 -6.6580865 4.7896229 -1072.4289 -1067.6392 - 12600 1.26 0.076457209 1658.9431 154.06138 -6.6888278 4.9585849 -1072.5978 -1067.6392 - 12650 1.265 0.07645722 1736.4699 157.49898 -6.7220069 5.0692269 -1072.7085 -1067.6392 - 12700 1.27 0.076457274 1779.2323 158.32957 -6.7551291 5.09596 -1072.7352 -1067.6392 - 12750 1.275 0.076457311 1789.9676 156.14983 -6.7885643 5.0258035 -1072.665 -1067.6392 - 12800 1.28 0.076457268 1802.2393 151.08471 -6.8186653 4.8627787 -1072.502 -1067.6392 - 12850 1.285 0.076457196 1818.1637 144.48302 -6.8490939 4.650298 -1072.2895 -1067.6392 - 12900 1.29 0.076457211 1817.2314 138.47831 -6.8873527 4.4570318 -1072.0963 -1067.6392 - 12950 1.295 0.076457276 1820.0753 134.61334 -6.9279428 4.3326347 -1071.9719 -1067.6392 - 13000 1.3 0.076457312 1845.4907 133.46496 -6.9596793 4.2956734 -1071.9349 -1067.6392 - 13050 1.305 0.076457338 1874.3042 135.13413 -6.9813982 4.3493968 -1071.9886 -1067.6392 - 13100 1.31 0.076457326 1866.7738 139.17204 -6.9940579 4.4793602 -1072.1186 -1067.6392 - 13150 1.315 0.076457289 1832.5745 144.49783 -6.9974757 4.6507749 -1072.29 -1067.6392 - 13200 1.32 0.076457244 1807.0747 149.77919 -6.9983839 4.8207594 -1072.46 -1067.6392 - 13250 1.325 0.076457187 1796.8435 153.72265 -7.0061211 4.9476829 -1072.5869 -1067.6392 - 13300 1.33 0.076457166 1784.1488 155.25389 -7.0202393 4.9969671 -1072.6362 -1067.6392 - 13350 1.335 0.076457229 1753.2853 154.01439 -7.0330486 4.9570726 -1072.5963 -1067.6392 - 13400 1.34 0.0764573 1735.0082 150.84246 -7.0447346 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14000 1.4 0.076457212 1629.5225 155.05742 -7.2266988 4.9906432 -1072.6299 -1067.6392 - 14050 1.405 0.076457239 1593.2904 152.54882 -7.2502659 4.909902 -1072.5491 -1067.6392 - 14100 1.41 0.07645727 1606.034 150.42146 -7.2818725 4.8414313 -1072.4807 -1067.6392 - 14150 1.415 0.076457309 1640.1759 149.04348 -7.3155252 4.7970802 -1072.4363 -1067.6392 - 14200 1.42 0.076457319 1638.1785 148.56697 -7.3411886 4.7817433 -1072.421 -1067.6392 - 14250 1.425 0.07645727 1612.0972 148.95521 -7.3526259 4.7942389 -1072.4335 -1067.6392 - 14300 1.43 0.076457238 1604.4691 150.10919 -7.3547431 4.8313808 -1072.4706 -1067.6392 - 14350 1.435 0.076457245 1636.4307 151.65208 -7.3541157 4.88104 -1072.5203 -1067.6392 - 14400 1.44 0.076457266 1696.8545 152.99826 -7.354098 4.9243678 -1072.5636 -1067.6392 - 14450 1.445 0.076457266 1741.9828 153.81879 -7.3623341 4.9507773 -1072.59 -1067.6392 - 14500 1.45 0.076457331 1723.2799 153.89268 -7.3834301 4.9531555 -1072.5924 -1067.6392 - 14550 1.455 0.076457432 1657.9319 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4.75 0.076457147 1037.4547 335.39669 -18.062338 10.795003 -1078.4342 -1067.6392 - 47550 4.755 0.076457004 1027.5546 333.98227 -18.07862 10.749479 -1078.3887 -1067.6392 - 47600 4.76 0.076457078 986.81013 328.40773 -18.100384 10.570058 -1078.2093 -1067.6392 - 47650 4.765 0.076457236 980.12421 319.46388 -18.120191 10.282193 -1077.9214 -1067.6392 - 47700 4.77 0.076457087 973.75413 310.20532 -18.133538 9.984199 -1077.6234 -1067.6392 - 47750 4.775 0.076456955 944.49227 304.05996 -18.150575 9.7864056 -1077.4256 -1067.6392 - 47800 4.78 0.076457043 934.26558 302.74055 -18.16342 9.7439395 -1077.3832 -1067.6392 - 47850 4.785 0.076457163 946.5867 306.50326 -18.158739 9.8650453 -1077.5043 -1067.6392 - 47900 4.79 0.076457207 956.86274 314.93949 -18.15119 10.136572 -1077.7758 -1067.6392 - 47950 4.795 0.07645715 958.82327 326.06488 -18.164425 10.494651 -1078.1339 -1067.6392 - 48000 4.8 0.076457039 947.13341 336.0645 -18.196245 10.816497 -1078.4557 -1067.6392 - 48050 4.805 0.076457079 939.87276 341.25341 -18.222449 10.983506 -1078.6227 -1067.6392 - 48100 4.81 0.076457027 941.59608 340.87478 -18.232947 10.971319 -1078.6106 -1067.6392 - 48150 4.815 0.076456851 947.69448 337.06143 -18.235444 10.848584 -1078.4878 -1067.6392 - 48200 4.82 0.076456923 945.0083 331.93845 -18.226235 10.683697 -1078.3229 -1067.6392 - 48250 4.825 0.076457065 955.23353 326.88598 -18.206503 10.521079 -1078.1603 -1067.6392 - 48300 4.83 0.076457035 976.25082 323.10993 -18.198786 10.399544 -1078.0388 -1067.6392 - 48350 4.835 0.076456918 980.22652 320.95231 -18.21424 10.330099 -1077.9693 -1067.6392 - 48400 4.84 0.07645681 991.61794 319.56431 -18.236887 10.285425 -1077.9247 -1067.6392 - 48450 4.845 0.076456811 1004.3973 319.00657 -18.259638 10.267474 -1077.9067 -1067.6392 - 48500 4.85 0.076456872 1011.2382 320.78368 -18.281738 10.324672 -1077.9639 -1067.6392 - 48550 4.855 0.076456865 1011.4359 325.48338 -18.293785 10.475935 -1078.1152 -1067.6392 - 48600 4.86 0.076456844 1005.7488 332.46822 -18.305193 10.700748 -1078.34 -1067.6392 - 48650 4.865 0.076456876 989.87609 340.85827 -18.332595 10.970788 -1078.61 -1067.6392 - 48700 4.87 0.07645693 968.07155 348.89288 -18.372402 11.229388 -1078.8686 -1067.6392 - 48750 4.875 0.076456873 954.48433 354.07093 -18.412323 11.396048 -1079.0353 -1067.6392 - 48800 4.88 0.076456838 951.82821 354.8518 -18.445418 11.421181 -1079.0604 -1067.6392 - 48850 4.885 0.076456946 955.18291 351.65785 -18.473652 11.318381 -1078.9576 -1067.6392 - 48900 4.89 0.076457014 961.21122 345.9779 -18.498732 11.135567 -1078.7748 -1067.6392 - 48950 4.895 0.076456863 971.60448 338.99359 -18.517002 10.910772 -1078.55 -1067.6392 - 49000 4.9 0.076456715 983.55102 331.29604 -18.525123 10.66302 -1078.3022 -1067.6392 - 49050 4.905 0.076456793 965.60848 324.24302 -18.535514 10.436013 -1078.0752 -1067.6392 - 49100 4.91 0.076456864 944.53951 319.79955 -18.557009 10.292997 -1077.9322 -1067.6392 - 49150 4.915 0.076456768 947.20225 319.09103 -18.582911 10.270192 -1077.9094 -1067.6392 - 49200 4.92 0.076456734 944.86084 321.47471 -18.607567 10.346913 -1077.9861 -1067.6392 - 49250 4.925 0.076456851 940.6342 324.66116 -18.626242 10.449471 -1078.0887 -1067.6392 - 49300 4.93 0.076456872 950.6162 326.9518 -18.64032 10.523198 -1078.1624 -1067.6392 - 49350 4.935 0.076456643 952.42705 328.08816 -18.649274 10.559772 -1078.199 -1067.6392 - 49400 4.94 0.076456451 940.33548 329.05106 -18.66058 10.590764 -1078.23 -1067.6392 - 49450 4.945 0.076456558 946.93554 331.05799 -18.683544 10.655358 -1078.2946 -1067.6392 - 49500 4.95 0.076456719 968.13429 334.1178 -18.710726 10.753841 -1078.3931 -1067.6392 - 49550 4.955 0.076456712 989.14725 337.02333 -18.733226 10.847357 -1078.4866 -1067.6392 - 49600 4.96 0.076456681 986.97561 338.47429 -18.752155 10.894058 -1078.5333 -1067.6392 - 49650 4.965 0.076456692 980.18259 338.36307 -18.779369 10.890478 -1078.5297 -1067.6392 - 49700 4.97 0.076456776 962.29895 337.41689 -18.815353 10.860024 -1078.4993 -1067.6392 - 49750 4.975 0.076456852 943.47442 335.97999 -18.836611 10.813777 -1078.453 -1067.6392 - 49800 4.98 0.076456829 951.10385 334.29845 -18.839995 10.759655 -1078.3989 -1067.6392 - 49850 4.985 0.076456797 968.57767 333.00568 -18.84792 10.718046 -1078.3573 -1067.6392 - 49900 4.99 0.076456886 973.40031 332.98155 -18.860429 10.71727 -1078.3565 -1067.6392 - 49950 4.995 0.076456914 964.32242 335.13156 -18.853933 10.786469 -1078.4257 -1067.6392 - 50000 5 0.076456921 972.52311 340.63067 -18.841947 10.963463 -1078.6027 -1067.6392 -Loop time of 90.4316 on 1 procs for 50000 steps with 250 atoms - -Performance: 4.777 ns/day, 5.024 hours/ns, 552.904 timesteps/s -99.3% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 37.302 | 37.302 | 37.302 | 0.0 | 41.25 -Neigh | 0.386 | 0.386 | 0.386 | 0.0 | 0.43 -Comm | 0.7718 | 0.7718 | 0.7718 | 0.0 | 0.85 -Output | 15.35 | 15.35 | 15.35 | 0.0 | 16.97 -Modify | 36.465 | 36.465 | 36.465 | 0.0 | 40.32 -Other | | 0.1579 | | | 0.17 - -Nlocal: 250 ave 250 max 250 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1327 ave 1327 max 1327 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 7747 ave 7747 max 7747 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 15494 ave 15494 max 15494 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 15494 -Ave neighs/atom = 61.976 -Neighbor list builds = 614 -Dangerous builds = 0 - -Please see the log.cite file for references relevant to this simulation - -Total wall time: 0:01:30 diff --git a/examples/SPIN/iron/log.11May18.spin.iron.g++.4 b/examples/SPIN/iron/log.11May18.spin.iron.g++.4 deleted file mode 100644 index 1467f8e2c5..0000000000 --- a/examples/SPIN/iron/log.11May18.spin.iron.g++.4 +++ /dev/null @@ -1,1115 +0,0 @@ -LAMMPS (11 May 2018) -# bcc iron in a 3d periodic box - -clear -units metal -atom_style spin - -dimension 3 -boundary p p p - -# necessary for the serial algorithm (sametag) -atom_modify map array - -lattice bcc 2.8665 -Lattice spacing in x,y,z = 2.8665 2.8665 2.8665 -region box block 0.0 5.0 0.0 5.0 0.0 5.0 -create_box 1 box -Created orthogonal box = (0 0 0) to (14.3325 14.3325 14.3325) - 1 by 2 by 2 MPI processor grid -create_atoms 1 box -Created 250 atoms - Time spent = 0.00023818 secs - -# setting mass, mag. moments, and interactions for bcc iron - -mass 1 55.845 - -set group all spin/random 31 2.2 - 250 settings made for spin/random -velocity all create 100 4928459 rot yes dist gaussian - -pair_style hybrid/overlay eam/alloy spin/exchange 3.5 -pair_coeff * * eam/alloy Fe_Mishin2006.eam.alloy Fe -pair_coeff * * spin/exchange exchange 3.4 0.02726 0.2171 1.841 - -neighbor 0.1 bin -neigh_modify every 10 check yes delay 20 - -fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 -fix 2 all langevin/spin 0.0 0.0 21 - -fix 3 all nve/spin lattice yes -timestep 0.0001 - -# compute and output options - -compute out_mag all compute/spin -compute out_pe all pe -compute out_ke all ke -compute out_temp all temp - -variable magz equal c_out_mag[3] -variable magnorm equal c_out_mag[4] -variable emag equal c_out_mag[5] -variable tmag equal c_out_mag[6] - -thermo_style custom step time v_magnorm v_tmag temp v_emag ke pe etotal -thermo 50 - -compute outsp all property/atom spx spy spz sp fmx fmy fmz -dump 100 all custom 1 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] - -run 50000 -Neighbor list info ... - update every 10 steps, delay 20 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 5.77337 - ghost atom cutoff = 5.77337 - binsize = 2.88668, bins = 5 5 5 - 2 neighbor lists, perpetual/occasional/extra = 2 0 0 - (1) pair eam/alloy, perpetual, half/full from (2) - attributes: half, newton on - pair build: halffull/newton - stencil: none - bin: none - (2) pair spin/exchange, perpetual - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 7.265 | 7.265 | 7.265 Mbytes -Step Time v_magnorm v_tmag Temp v_emag KinEng PotEng TotEng - 0 0 0.076456975 9109.0924 100.00358 -0.85791269 3.2186929 -1070.8579 -1067.6392 - 50 0.005 0.076456995 9402.4007 96.298333 -0.85659448 3.0994366 -1070.7387 -1067.6392 - 100 0.01 0.076457028 9589.1846 86.330828 -0.87003341 2.7786247 -1070.4179 -1067.6392 - 150 0.015 0.076457074 9673.9268 71.603402 -0.89006992 2.3046111 -1069.9438 -1067.6392 - 200 0.02 0.076457106 9509.1148 54.648817 -0.91124541 1.7589146 -1069.3981 -1067.6392 - 250 0.025 0.076457128 9004.27 38.599515 -0.93187522 1.2423553 -1068.8816 -1067.6392 - 300 0.03 0.076457157 8353.4371 26.383018 -0.95082226 0.8491579 -1068.4884 -1067.6392 - 350 0.035 0.076457207 7911.1316 20.01039 -0.96826468 0.64404992 -1068.2833 -1067.6392 - 400 0.04 0.076457243 7775.9492 20.097682 -0.98706373 0.64685949 -1068.2861 -1067.6392 - 450 0.045 0.076457231 7737.1225 25.687511 -1.0095684 0.82677249 -1068.466 -1067.6392 - 500 0.05 0.076457204 7676.9809 34.604697 -1.0349855 1.113779 -1068.753 -1067.6392 - 550 0.055 0.076457196 7550.2809 44.251809 -1.0609123 1.4242788 -1069.0635 -1067.6392 - 600 0.06 0.076457188 7209.7657 52.475202 -1.0880854 1.6889551 -1069.3282 -1067.6392 - 650 0.065 0.07645718 6691.1787 57.926479 -1.1179657 1.8644087 -1069.5036 -1067.6392 - 700 0.07 0.076457185 6276.4003 60.030548 -1.1469999 1.9321298 -1069.5714 -1067.6392 - 750 0.075 0.07645719 6149.9253 59.122504 -1.1721939 1.9029037 -1069.5421 -1067.6392 - 800 0.08 0.076457195 6207.0587 56.349146 -1.1949365 1.813641 -1069.4529 -1067.6392 - 850 0.085 0.076457199 6328.4635 53.154464 -1.2164642 1.7108177 -1069.35 -1067.6392 - 900 0.09 0.076457199 6456.2716 50.837416 -1.2366018 1.6362417 -1069.2755 -1067.6392 - 950 0.095 0.076457222 6495.1064 50.234549 -1.2539657 1.6168379 -1069.2561 -1067.6392 - 1000 0.1 0.076457266 6416.775 51.592727 -1.2671834 1.6605519 -1069.2998 -1067.6392 - 1050 0.105 0.076457256 6305.9015 54.719414 -1.2794824 1.7611868 -1069.4004 -1067.6392 - 1100 0.11 0.076457222 6165.987 59.01343 -1.2960617 1.8993931 -1069.5386 -1067.6392 - 1150 0.115 0.076457194 5941.7807 63.475298 -1.317859 2.0430017 -1069.6822 -1067.6392 - 1200 0.12 0.076457182 5692.0982 67.036713 -1.3432854 2.1576286 -1069.7969 -1067.6392 - 1250 0.125 0.076457217 5543.1736 68.917405 -1.3719994 2.2181602 -1069.8574 -1067.6392 - 1300 0.13 0.076457263 5507.9968 68.753418 -1.4042339 2.2128821 -1069.8521 -1067.6392 - 1350 0.135 0.076457286 5500.7848 66.608286 -1.4385667 2.1438394 -1069.7831 -1067.6392 - 1400 0.14 0.076457254 5523.456 62.967429 -1.4712143 2.0266556 -1069.6659 -1067.6392 - 1450 0.145 0.076457188 5501.5777 58.75732 -1.4990458 1.89115 -1069.5304 -1067.6392 - 1500 0.15 0.076457175 5324.4931 55.246308 -1.5236774 1.7781453 -1069.4174 -1067.6392 - 1550 0.155 0.076457234 5025.5908 53.607297 -1.5492947 1.7253925 -1069.3646 -1067.6392 - 1600 0.16 0.076457297 4742.9546 54.443418 -1.5785798 1.7523036 -1069.3915 -1067.6392 - 1650 0.165 0.076457321 4558.083 57.572305 -1.6113848 1.8530093 -1069.4922 -1067.6392 - 1700 0.17 0.076457304 4479.4352 62.073307 -1.6443595 1.9978776 -1069.6371 -1067.6392 - 1750 0.175 0.076457272 4520.5577 66.677964 -1.6742729 2.146082 -1069.7853 -1067.6392 - 1800 0.18 0.076457253 4659.9114 70.277293 -1.7021557 2.2619292 -1069.9012 -1067.6392 - 1850 0.185 0.076457257 4734.1597 72.135028 -1.7307798 2.3217219 -1069.961 -1067.6392 - 1900 0.19 0.076457279 4632.2637 71.873382 -1.7598165 2.3133006 -1069.9525 -1067.6392 - 1950 0.195 0.076457276 4496.6621 69.52131 -1.7866398 2.2375973 -1069.8768 -1067.6392 - 2000 0.2 0.076457276 4507.4594 65.61098 -1.8106776 2.1117403 -1069.751 -1067.6392 - 2050 0.205 0.076457288 4652.9279 61.016261 -1.8317479 1.9638557 -1069.6031 -1067.6392 - 2100 0.21 0.076457307 4738.4188 56.745795 -1.8489776 1.8264074 -1069.4656 -1067.6392 - 2150 0.215 0.076457279 4643.423 53.837376 -1.8647516 1.7327977 -1069.372 -1067.6392 - 2200 0.22 0.076457215 4517.9871 53.044053 -1.8828305 1.707264 -1069.3465 -1067.6392 - 2250 0.225 0.07645717 4436.4399 54.521839 -1.9038753 1.7548277 -1069.3941 -1067.6392 - 2300 0.23 0.076457132 4318.8261 57.895634 -1.9276454 1.8634159 -1069.5026 -1067.6392 - 2350 0.235 0.076457114 4148.8616 62.484473 -1.9559372 2.0111113 -1069.6503 -1067.6392 - 2400 0.24 0.076457144 4014.8498 67.404243 -1.9902034 2.1694579 -1069.8087 -1067.6392 - 2450 0.245 0.076457189 4004.017 71.654167 -2.0278558 2.306245 -1069.9455 -1067.6392 - 2500 0.25 0.076457202 4109.5497 74.379393 -2.0629968 2.3939585 -1070.0332 -1067.6392 - 2550 0.255 0.076457205 4251.6933 75.255112 -2.0918484 2.4221442 -1070.0614 -1067.6392 - 2600 0.26 0.076457208 4320.6876 74.700611 -2.1169691 2.4042972 -1070.0435 -1067.6392 - 2650 0.265 0.076457197 4297.5527 73.627823 -2.143 2.3697686 -1070.009 -1067.6392 - 2700 0.27 0.076457213 4198.4852 72.957211 -2.1702374 2.3481845 -1069.9874 -1067.6392 - 2750 0.275 0.076457256 4019.2384 73.353574 -2.1967187 2.3609417 -1070.0002 -1067.6392 - 2800 0.28 0.076457288 3867.2492 75.083781 -2.2227117 2.4166298 -1070.0559 -1067.6392 - 2850 0.285 0.076457302 3879.8471 77.82546 -2.2488766 2.5048728 -1070.1441 -1067.6392 - 2900 0.29 0.076457321 4003.8986 80.741745 -2.2742584 2.5987357 -1070.238 -1067.6392 - 2950 0.295 0.076457347 4026.6754 82.934399 -2.3001834 2.669308 -1070.3085 -1067.6392 - 3000 0.3 0.076457334 3857.2183 83.701738 -2.3291113 2.6940054 -1070.3332 -1067.6392 - 3050 0.305 0.076457295 3640.7581 82.615991 -2.3614721 2.6590598 -1070.2983 -1067.6392 - 3100 0.31 0.07645725 3489.102 79.573679 -2.3943974 2.5611406 -1070.2004 -1067.6392 - 3150 0.315 0.076457232 3396.4301 74.896125 -2.4236621 2.4105899 -1070.0498 -1067.6392 - 3200 0.32 0.076457259 3378.11 69.450128 -2.4483292 2.2353063 -1069.8745 -1067.6392 - 3250 0.325 0.076457289 3463.7734 64.542714 -2.4729224 2.0773573 -1069.7166 -1067.6392 - 3300 0.33 0.076457318 3637.4971 61.346221 -2.500303 1.9744757 -1069.6137 -1067.6392 - 3350 0.335 0.076457361 3833.5389 60.346704 -2.5252732 1.9423055 -1069.5815 -1067.6392 - 3400 0.34 0.076457387 3965.2081 61.464125 -2.5426842 1.9782706 -1069.6175 -1067.6392 - 3450 0.345 0.076457375 3976.7956 64.41797 -2.5565409 2.0733424 -1069.7126 -1067.6392 - 3500 0.35 0.076457371 3862.8334 68.714547 -2.5743062 2.211631 -1069.8509 -1067.6392 - 3550 0.355 0.076457375 3697.284 73.534942 -2.5974674 2.3667792 -1070.006 -1067.6392 - 3600 0.36 0.076457362 3575.9012 77.902682 -2.6209385 2.5073583 -1070.1466 -1067.6392 - 3650 0.365 0.076457345 3550.0667 81.043684 -2.6394846 2.6084539 -1070.2477 -1067.6392 - 3700 0.37 0.076457309 3535.0981 82.730976 -2.65464 2.6627607 -1070.302 -1067.6392 - 3750 0.375 0.076457309 3444.1795 83.322515 -2.6736085 2.6817998 -1070.321 -1067.6392 - 3800 0.38 0.076457348 3323.7191 83.436143 -2.7008525 2.685457 -1070.3247 -1067.6392 - 3850 0.385 0.076457368 3252.5404 83.62535 -2.7353937 2.6915468 -1070.3308 -1067.6392 - 3900 0.39 0.076457344 3219.5349 84.088597 -2.7722909 2.7064568 -1070.3457 -1067.6392 - 3950 0.395 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-4.1658056 3.1412716 -1070.7805 -1067.6392 - 6850 0.685 0.076457641 2449.9304 98.364281 -4.1815157 3.1659307 -1070.8052 -1067.6392 - 6900 0.69 0.076457591 2353.8798 100.13599 -4.1974942 3.2229545 -1070.8622 -1067.6392 - 6950 0.695 0.076457574 2209.8271 103.01376 -4.2144962 3.3155778 -1070.9548 -1067.6392 - 7000 0.7 0.07645757 2076.4986 106.68059 -4.2313568 3.4335975 -1071.0728 -1067.6392 - 7050 0.705 0.076457532 2018.5403 110.71749 -4.2520079 3.5635282 -1071.2028 -1067.6392 - 7100 0.71 0.076457492 2065.9887 114.55487 -4.281219 3.6870374 -1071.3263 -1067.6392 - 7150 0.715 0.07645748 2155.5459 117.3116 -4.3158586 3.7757647 -1071.415 -1067.6392 - 7200 0.72 0.076457494 2209.3453 118.11442 -4.3476298 3.8016043 -1071.4408 -1067.6392 - 7250 0.725 0.076457549 2217.3813 116.73458 -4.3751538 3.757193 -1071.3964 -1067.6392 - 7300 0.73 0.076457599 2194.6993 113.55369 -4.4007611 3.6548138 -1071.294 -1067.6392 - 7350 0.735 0.07645757 2162.8509 109.25439 -4.4239789 3.5164373 -1071.1557 -1067.6392 - 7400 0.74 0.076457504 2179.0418 104.7754 -4.4453985 3.3722777 -1071.0115 -1067.6392 - 7450 0.745 0.076457518 2259.2856 101.07787 -4.4663409 3.2532696 -1070.8925 -1067.6392 - 7500 0.75 0.076457572 2343.5535 98.882501 -4.4873841 3.1826101 -1070.8218 -1067.6392 - 7550 0.755 0.076457589 2398.2908 98.45877 -4.5060042 3.1689719 -1070.8082 -1067.6392 - 7600 0.76 0.076457555 2420.4319 99.704417 -4.5200225 3.209064 -1070.8483 -1067.6392 - 7650 0.765 0.076457552 2411.7072 102.42806 -4.5350873 3.2967265 -1070.936 -1067.6392 - 7700 0.77 0.076457571 2387.7867 106.24775 -4.5597359 3.4196662 -1071.0589 -1067.6392 - 7750 0.775 0.076457574 2378.614 110.33425 -4.5954327 3.5511934 -1071.1904 -1067.6392 - 7800 0.78 0.076457546 2386.339 113.47426 -4.6333762 3.6522573 -1071.2915 -1067.6392 - 7850 0.785 0.076457584 2373.6185 114.65304 -4.6634531 3.6901971 -1071.3294 -1067.6392 - 7900 0.79 0.076457607 2346.7767 113.53184 -4.6813286 3.6541104 -1071.2933 -1067.6392 - 7950 0.795 0.076457576 2325.1204 110.53074 -4.6884073 3.5575175 -1071.1968 -1067.6392 - 8000 0.8 0.076457577 2299.9447 106.81524 -4.6940716 3.4379313 -1071.0772 -1067.6392 - 8050 0.805 0.076457592 2281.6434 103.78514 -4.7080773 3.3404052 -1070.9796 -1067.6392 - 8100 0.81 0.076457595 2279.2037 102.50084 -4.7334489 3.2990691 -1070.9383 -1067.6392 - 8150 0.815 0.076457635 2249.7793 103.47522 -4.7690042 3.3304303 -1070.9697 -1067.6392 - 8200 0.82 0.076457642 2189.9745 106.45522 -4.8073957 3.426344 -1071.0656 -1067.6392 - 8250 0.825 0.076457606 2149.0282 110.6545 -4.8397042 3.5615011 -1071.2007 -1067.6392 - 8300 0.83 0.076457542 2135.0181 115.25463 -4.8644908 3.7095598 -1071.3488 -1067.6392 - 8350 0.835 0.076457496 2133.8536 119.41482 -4.8843171 3.8434585 -1071.4827 -1067.6392 - 8400 0.84 0.076457518 2133.1467 122.18695 -4.8996144 3.932682 -1071.5719 -1067.6392 - 8450 0.845 0.076457578 2134.2861 123.01595 -4.9155444 3.9593637 -1071.5986 -1067.6392 - 8500 0.85 0.076457574 2141.613 121.9466 -4.9391276 3.9249459 -1071.5642 -1067.6392 - 8550 0.855 0.076457587 2138.9082 119.39807 -4.9693983 3.8429195 -1071.4822 -1067.6392 - 8600 0.86 0.076457616 2068.0673 116.09276 -5.000552 3.7365357 -1071.3758 -1067.6392 - 8650 0.865 0.076457587 1952.0961 112.98671 -5.0303107 3.6365649 -1071.2758 -1067.6392 - 8700 0.87 0.076457563 1866.7421 110.99219 -5.0605853 3.5723697 -1071.2116 -1067.6392 - 8750 0.875 0.07645759 1830.3031 110.63824 -5.0918767 3.5609778 -1071.2002 -1067.6392 - 8800 0.88 0.076457593 1839.3749 111.91657 -5.1197801 3.6021218 -1071.2414 -1067.6392 - 8850 0.885 0.07645757 1836.93 114.56856 -5.1423719 3.687478 -1071.3267 -1067.6392 - 8900 0.89 0.076457579 1795.2859 118.25516 -5.1643112 3.8061342 -1071.4454 -1067.6392 - 8950 0.895 0.076457614 1766.8498 122.31379 -5.1895303 3.9367641 -1071.576 -1067.6392 - 9000 0.9 0.076457668 1777.4862 125.80875 -5.2189311 4.0492522 -1071.6885 -1067.6392 - 9050 0.905 0.076457701 1778.9988 127.84202 -5.250791 4.1146947 -1071.7539 -1067.6392 - 9100 0.91 0.076457703 1756.3985 127.83199 -5.2809641 4.1143719 -1071.7536 -1067.6392 - 9150 0.915 0.076457636 1750.7698 125.64781 -5.3037451 4.0440723 -1071.6833 -1067.6392 - 9200 0.92 0.076457553 1795.5785 121.64446 -5.3145968 3.9152214 -1071.5545 -1067.6392 - 9250 0.925 0.076457546 1884.6389 116.77819 -5.317446 3.7585968 -1071.3978 -1067.6392 - 9300 0.93 0.076457575 1961.0059 112.44866 -5.3248028 3.6192473 -1071.2585 -1067.6392 - 9350 0.935 0.076457586 1988.8357 109.85485 -5.3452949 3.5357635 -1071.175 -1067.6392 - 9400 0.94 0.076457583 1972.3793 109.57616 -5.3783713 3.5267939 -1071.166 -1067.6392 - 9450 0.945 0.076457572 1948.7911 111.48324 -5.4161951 3.5881745 -1071.2274 -1067.6392 - 9500 0.95 0.076457563 1922.5709 114.9318 -5.4492314 3.6991693 -1071.3384 -1067.6392 - 9550 0.955 0.076457545 1887.2071 119.14996 -5.473804 3.8349339 -1071.4742 -1067.6392 - 9600 0.96 0.076457569 1854.7259 123.36854 -5.4904613 3.9707121 -1071.6099 -1067.6392 - 9650 0.965 0.076457622 1827.4781 126.8424 -5.4992845 4.0825212 -1071.7218 -1067.6392 - 9700 0.97 0.076457643 1811.2431 129.09763 -5.503264 4.1551074 -1071.7943 -1067.6392 - 9750 0.975 0.076457625 1802.4995 130.06103 -5.5091498 4.1861153 -1071.8253 -1067.6392 - 9800 0.98 0.076457569 1802.206 129.93881 -5.5226464 4.1821816 -1071.8214 -1067.6392 - 9850 0.985 0.076457512 1815.5438 128.98667 -5.542848 4.1515359 -1071.7908 -1067.6392 - 9900 0.99 0.076457501 1820.5473 127.45475 -5.5621249 4.1022301 -1071.7415 -1067.6392 - 9950 0.995 0.076457538 1816.8204 125.90549 -5.5773991 4.0523658 -1071.6916 -1067.6392 - 10000 1 0.076457537 1784.5276 125.28779 -5.5974427 4.0324847 -1071.6717 -1067.6392 - 10050 1.005 0.076457529 1720.376 126.28509 -5.6322599 4.0645836 -1071.7038 -1067.6392 - 10100 1.01 0.076457551 1689.9106 128.66253 -5.6814138 4.1411033 -1071.7803 -1067.6392 - 10150 1.015 0.076457539 1713.0249 131.40846 -5.7369528 4.2294833 -1071.8687 -1067.6392 - 10200 1.02 0.076457489 1743.8221 133.3229 -5.789472 4.2911009 -1071.9303 -1067.6392 - 10250 1.025 0.076457427 1770.5405 133.47365 -5.8284105 4.2959531 -1071.9352 -1067.6392 - 10300 1.03 0.076457402 1784.3689 131.77123 -5.852419 4.2411593 -1071.8804 -1067.6392 - 10350 1.035 0.076457432 1759.9766 128.82223 -5.8669372 4.1462436 -1071.7855 -1067.6392 - 10400 1.04 0.076457457 1756.0701 125.3228 -5.8723914 4.0336114 -1071.6728 -1067.6392 - 10450 1.045 0.076457431 1796.2676 122.12283 -5.8711897 3.930618 -1071.5698 -1067.6392 - 10500 1.05 0.076457363 1832.5849 120.24945 -5.8728862 3.870322 -1071.5096 -1067.6392 - 10550 1.055 0.076457315 1825.9591 120.26647 -5.8808515 3.8708698 -1071.5101 -1067.6392 - 10600 1.06 0.076457322 1783.5912 121.98369 -5.8879416 3.9261399 -1071.5654 -1067.6392 - 10650 1.065 0.07645737 1765.4445 124.88567 -5.8906657 4.0195423 -1071.6588 -1067.6392 - 10700 1.07 0.076457449 1789.2376 128.29349 -5.8943984 4.1292256 -1071.7685 -1067.6392 - 10750 1.075 0.076457481 1818.6141 131.12076 -5.9023895 4.2202233 -1071.8595 -1067.6392 - 10800 1.08 0.076457417 1821.6989 132.13157 -5.9106221 4.2527572 -1071.892 -1067.6392 - 10850 1.085 0.076457331 1835.7675 130.83646 -5.9174483 4.2110729 -1071.8503 -1067.6392 - 10900 1.09 0.076457313 1863.9325 127.86582 -5.9253528 4.1154608 -1071.7547 -1067.6392 - 10950 1.095 0.076457328 1879.7524 124.69175 -5.9376375 4.0133007 -1071.6525 -1067.6392 - 11000 1.1 0.07645735 1877.2445 122.96147 -5.9563654 3.9576103 -1071.5968 -1067.6392 - 11050 1.105 0.076457334 1853.502 123.73028 -5.9816201 3.9823552 -1071.6216 -1067.6392 - 11100 1.11 0.076457299 1840.4 127.02072 -6.0118687 4.0882605 -1071.7275 -1067.6392 - 11150 1.115 0.076457349 1868.0417 131.88474 -6.0432323 4.2448126 -1071.884 -1067.6392 - 11200 1.12 0.076457425 1906.0826 137.04774 -6.0742843 4.4109879 -1072.0502 -1067.6392 - 11250 1.125 0.076457409 1916.8851 141.44887 -6.1055084 4.5526417 -1072.1919 -1067.6392 - 11300 1.13 0.076457315 1929.063 144.55599 -6.1379843 4.6526467 -1072.2919 -1067.6392 - 11350 1.135 0.07645728 1963.9888 146.27645 -6.1715945 4.7080209 -1072.3473 -1067.6392 - 11400 1.14 0.076457317 2003.9719 146.52242 -6.201081 4.7159377 -1072.3552 -1067.6392 - 11450 1.145 0.076457337 2032.7751 145.14866 -6.2190123 4.6717222 -1072.311 -1067.6392 - 11500 1.15 0.076457346 2007.3165 142.48643 -6.228223 4.5860364 -1072.2253 -1067.6392 - 11550 1.155 0.076457364 1930.307 139.42166 -6.2424032 4.4873945 -1072.1266 -1067.6392 - 11600 1.16 0.076457384 1815.1751 136.55133 -6.2668555 4.3950107 -1072.0342 -1067.6392 - 11650 1.165 0.076457374 1692.3408 134.02582 -6.2982889 4.3137251 -1071.953 -1067.6392 - 11700 1.17 0.076457362 1632.1328 131.95661 -6.333283 4.2471259 -1071.8864 -1067.6392 - 11750 1.175 0.07645735 1668.5268 130.40398 -6.3655085 4.1971534 -1071.8364 -1067.6392 - 11800 1.18 0.076457303 1739.9788 129.31098 -6.3892439 4.1619742 -1071.8012 -1067.6392 - 11850 1.185 0.076457253 1807.7337 128.65584 -6.4083517 4.1408881 -1071.7801 -1067.6392 - 11900 1.19 0.0764573 1826.428 128.39557 -6.4305339 4.1325111 -1071.7717 -1067.6392 - 11950 1.195 0.076457354 1740.376 128.35778 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1808.6316 149.91966 -6.7746805 4.8252807 -1072.4645 -1067.6392 - 13150 1.315 0.07645729 1782.3809 152.39881 -6.7984035 4.9050739 -1072.5443 -1067.6392 - 13200 1.32 0.076457252 1781.5232 153.48161 -6.8240019 4.9399248 -1072.5792 -1067.6392 - 13250 1.325 0.07645725 1763.5272 152.93985 -6.8501794 4.9224879 -1072.5617 -1067.6392 - 13300 1.33 0.076457252 1710.4946 150.83438 -6.8814293 4.8547215 -1072.494 -1067.6392 - 13350 1.335 0.076457258 1644.7486 147.30722 -6.9178941 4.7411971 -1072.3804 -1067.6392 - 13400 1.34 0.076457331 1605.6165 142.74866 -6.9539225 4.5944763 -1072.2337 -1067.6392 - 13450 1.345 0.076457403 1581.6983 137.98535 -6.9831256 4.4411657 -1072.0804 -1067.6392 - 13500 1.35 0.076457367 1564.3505 134.11939 -7.0019808 4.3167366 -1071.956 -1067.6392 - 13550 1.355 0.076457301 1574.5107 132.21611 -7.0146772 4.2554781 -1071.8947 -1067.6392 - 13600 1.36 0.076457257 1611.9755 132.80504 -7.0296151 4.2744333 -1071.9137 -1067.6392 - 13650 1.365 0.076457201 1640.7113 135.56674 -7.0513962 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0.076458041 964.14007 298.09373 -17.232401 9.5943781 -1077.2336 -1067.6392 - 43850 4.385 0.076457954 965.79688 300.53579 -17.264344 9.6729776 -1077.3122 -1067.6392 - 43900 4.39 0.076457854 955.96603 305.88479 -17.306956 9.8451395 -1077.4844 -1067.6392 - 43950 4.395 0.076457896 941.12525 312.31823 -17.341534 10.052205 -1077.6914 -1067.6392 - 44000 4.4 0.076457859 938.67889 317.5795 -17.360921 10.221543 -1077.8608 -1067.6392 - 44050 4.405 0.076457719 947.63231 320.31294 -17.381896 10.309521 -1077.9488 -1067.6392 - 44100 4.41 0.076457755 969.34037 320.05455 -17.418322 10.301204 -1077.9404 -1067.6392 - 44150 4.415 0.076457877 994.80806 316.92978 -17.455307 10.200631 -1077.8399 -1067.6392 - 44200 4.42 0.076457883 994.27896 312.50804 -17.485343 10.058314 -1077.6975 -1067.6392 - 44250 4.425 0.076457773 973.05564 308.95598 -17.522396 9.943988 -1077.5832 -1067.6392 - 44300 4.43 0.076457724 951.78988 307.21327 -17.563966 9.8878976 -1077.5271 -1067.6392 - 44350 4.435 0.076457759 928.72012 308.03041 -17.602557 9.9141978 -1077.5534 -1067.6392 - 44400 4.44 0.076457834 916.44987 311.99524 -17.635148 10.041809 -1077.681 -1067.6392 - 44450 4.445 0.076457893 928.75804 317.70608 -17.652296 10.225617 -1077.8648 -1067.6392 - 44500 4.45 0.076457885 943.60516 322.59137 -17.661113 10.382853 -1078.0221 -1067.6392 - 44550 4.455 0.076457906 945.49994 325.00133 -17.680273 10.46042 -1078.0997 -1067.6392 - 44600 4.46 0.076457941 952.36178 325.6626 -17.717875 10.481703 -1078.1209 -1067.6392 - 44650 4.465 0.076457852 940.32266 326.47902 -17.757759 10.507981 -1078.1472 -1067.6392 - 44700 4.47 0.076457689 897.56364 327.57886 -17.783166 10.54338 -1078.1826 -1067.6392 - 44750 4.475 0.076457713 857.39373 327.4808 -17.804428 10.540224 -1078.1795 -1067.6392 - 44800 4.48 0.07645791 851.17923 325.52967 -17.833839 10.477425 -1078.1167 -1067.6392 - 44850 4.485 0.076458019 869.19875 322.22447 -17.859584 10.371045 -1078.0103 -1067.6392 - 44900 4.49 0.076457959 892.97974 318.64189 -17.864667 10.255737 -1077.895 -1067.6392 - 44950 4.495 0.076457921 899.76829 316.57454 -17.858322 10.189197 -1077.8284 -1067.6392 - 45000 4.5 0.07645794 879.79667 318.12269 -17.875334 10.239026 -1077.8783 -1067.6392 - 45050 4.505 0.076457864 861.6753 323.54624 -17.930753 10.413587 -1078.0528 -1067.6392 - 45100 4.51 0.076457773 868.31935 329.69269 -17.990903 10.611415 -1078.2506 -1067.6392 - 45150 4.515 0.076457818 892.5502 332.57348 -18.015322 10.704136 -1078.3434 -1067.6392 - 45200 4.52 0.076457979 934.55633 331.51408 -18.006044 10.670038 -1078.3093 -1067.6392 - 45250 4.525 0.076457934 969.26205 329.02929 -17.994029 10.590063 -1078.2293 -1067.6392 - 45300 4.53 0.076457821 986.82839 326.98424 -17.994973 10.524241 -1078.1635 -1067.6392 - 45350 4.535 0.076457878 969.0246 325.50185 -18.001111 10.47653 -1078.1158 -1067.6392 - 45400 4.54 0.076458012 949.66785 324.76289 -18.004536 10.452746 -1078.092 -1067.6392 - 45450 4.545 0.076457931 934.25079 325.87047 -18.014727 10.488394 -1078.1276 -1067.6392 - 45500 4.55 0.076457855 926.68239 328.82491 -18.026773 10.583485 -1078.2227 -1067.6392 - 45550 4.555 0.076457796 929.74295 331.7329 -18.027681 10.677081 -1078.3163 -1067.6392 - 45600 4.56 0.076457858 934.2471 332.34645 -18.020161 10.696829 -1078.3361 -1067.6392 - 45650 4.565 0.076457947 919.70747 330.09857 -18.007458 10.624479 -1078.2637 -1067.6392 - 45700 4.57 0.076457972 912.95486 326.17283 -17.995078 10.498126 -1078.1374 -1067.6392 - 45750 4.575 0.076457896 941.11127 321.60716 -17.994665 10.351176 -1077.9904 -1067.6392 - 45800 4.58 0.076457862 966.79612 317.78513 -18.009696 10.228161 -1077.8674 -1067.6392 - 45850 4.585 0.076457935 944.28578 315.85752 -18.027571 10.16612 -1077.8053 -1067.6392 - 45900 4.59 0.076458044 901.04422 316.68004 -18.043848 10.192593 -1077.8318 -1067.6392 - 45950 4.595 0.076458007 879.51756 320.93625 -18.067698 10.329582 -1077.9688 -1067.6392 - 46000 4.6 0.076457964 872.83739 327.90148 -18.094801 10.553764 -1078.193 -1067.6392 - 46050 4.605 0.076457967 876.29409 335.50363 -18.112035 10.798445 -1078.4377 -1067.6392 - 46100 4.61 0.076457881 897.82101 341.25719 -18.123994 10.983628 -1078.6229 -1067.6392 - 46150 4.615 0.076457848 917.72011 342.09311 -18.135768 11.010532 -1078.6498 -1067.6392 - 46200 4.62 0.076457904 935.79066 336.81461 -18.142721 10.84064 -1078.4799 -1067.6392 - 46250 4.625 0.07645791 958.856 329.24209 -18.153564 10.596912 -1078.2361 -1067.6392 - 46300 4.63 0.076457941 976.84674 323.74284 -18.177828 10.419914 -1078.0591 -1067.6392 - 46350 4.635 0.076457974 986.64452 321.53234 -18.208728 10.348768 -1077.988 -1067.6392 - 46400 4.64 0.076457862 996.7259 323.14828 -18.22492 10.400778 -1078.04 -1067.6392 - 46450 4.645 0.076457805 1006.0233 328.59085 -18.21408 10.575952 -1078.2152 -1067.6392 - 46500 4.65 0.076457941 1004.0925 335.85497 -18.186199 10.809753 -1078.449 -1067.6392 - 46550 4.655 0.076457976 986.50596 341.77518 -18.164044 11.0003 -1078.6395 -1067.6392 - 46600 4.66 0.076457959 977.94506 343.98758 -18.166618 11.071507 -1078.7107 -1067.6392 - 46650 4.665 0.07645792 979.65854 341.91053 -18.193889 11.004656 -1078.6439 -1067.6392 - 46700 4.67 0.07645783 995.8469 337.32643 -18.237006 10.857113 -1078.4963 -1067.6392 - 46750 4.675 0.076457742 996.88168 332.71719 -18.282271 10.708761 -1078.348 -1067.6392 - 46800 4.68 0.076457785 982.69373 328.43469 -18.306019 10.570925 -1078.2102 -1067.6392 - 46850 4.685 0.076457823 978.36015 323.5801 -18.306181 10.414677 -1078.0539 -1067.6392 - 46900 4.69 0.076457791 962.75325 318.03098 -18.3112 10.236074 -1077.8753 -1067.6392 - 46950 4.695 0.076457771 943.72644 312.62711 -18.333493 10.062146 -1077.7014 -1067.6392 - 47000 4.7 0.076457655 933.06364 309.79024 -18.359925 9.9708393 -1077.6101 -1067.6392 - 47050 4.705 0.076457527 923.63321 312.99794 -18.385002 10.074082 -1077.7133 -1067.6392 - 47100 4.71 0.076457491 918.61147 323.5351 -18.420653 10.413228 -1078.0525 -1067.6392 - 47150 4.715 0.076457637 920.24413 338.17027 -18.464512 10.884273 -1078.5235 -1067.6392 - 47200 4.72 0.076457729 914.26076 351.25395 -18.491106 11.305381 -1078.9446 -1067.6392 - 47250 4.725 0.07645769 894.45791 358.77754 -18.490423 11.547534 -1079.1868 -1067.6392 - 47300 4.73 0.076457673 866.24513 359.47999 -18.476062 11.570142 -1079.2094 -1067.6392 - 47350 4.735 0.076457644 850.87063 353.65236 -18.459228 11.382576 -1079.0218 -1067.6392 - 47400 4.74 0.07645765 861.60254 342.84162 -18.444647 11.034624 -1078.6739 -1067.6392 - 47450 4.745 0.076457629 868.52502 329.8691 -18.432312 10.617093 -1078.2563 -1067.6392 - 47500 4.75 0.076457475 874.96863 318.16288 -18.423034 10.240319 -1077.8795 -1067.6392 - 47550 4.755 0.076457461 893.70831 310.61468 -18.425459 9.9973745 -1077.6366 -1067.6392 - 47600 4.76 0.076457507 898.58686 308.29041 -18.437291 9.9225663 -1077.5618 -1067.6392 - 47650 4.765 0.076457495 906.98902 310.84197 -18.447354 10.00469 -1077.6439 -1067.6392 - 47700 4.77 0.076457476 917.08363 317.51731 -18.453233 10.219541 -1077.8588 -1067.6392 - 47750 4.775 0.07645741 913.18684 326.63525 -18.458615 10.513009 -1078.1522 -1067.6392 - 47800 4.78 0.076457341 914.30453 335.22798 -18.466228 10.789573 -1078.4288 -1067.6392 - 47850 4.785 0.076457324 930.54553 340.64884 -18.477564 10.964047 -1078.6033 -1067.6392 - 47900 4.79 0.076457362 944.82928 342.0923 -18.497904 11.010506 -1078.6497 -1067.6392 - 47950 4.795 0.076457403 948.97835 339.9758 -18.525445 10.942385 -1078.5816 -1067.6392 - 48000 4.8 0.076457478 949.55048 335.14347 -18.544304 10.786853 -1078.4261 -1067.6392 - 48050 4.805 0.076457492 934.49484 329.4616 -18.547259 10.603977 -1078.2432 -1067.6392 - 48100 4.81 0.076457483 906.2488 325.50663 -18.537762 10.476683 -1078.1159 -1067.6392 - 48150 4.815 0.076457537 907.61196 324.83016 -18.527959 10.454911 -1078.0941 -1067.6392 - 48200 4.82 0.076457521 928.41301 327.05163 -18.532299 10.526411 -1078.1656 -1067.6392 - 48250 4.825 0.076457453 941.11541 331.5379 -18.558254 10.670805 -1078.31 -1067.6392 - 48300 4.83 0.07645744 943.62955 337.63093 -18.594136 10.866914 -1078.5061 -1067.6392 - 48350 4.835 0.076457431 950.73848 343.5387 -18.62029 11.05706 -1078.6963 -1067.6392 - 48400 4.84 0.076457508 977.05827 347.46226 -18.634634 11.183342 -1078.8226 -1067.6392 - 48450 4.845 0.076457572 985.51176 349.38288 -18.652405 11.245159 -1078.8844 -1067.6392 - 48500 4.85 0.0764575 966.51991 350.00883 -18.680976 11.265306 -1078.9045 -1067.6392 - 48550 4.855 0.076457449 952.81522 348.84984 -18.705088 11.228003 -1078.8672 -1067.6392 - 48600 4.86 0.07645757 956.4504 345.07299 -18.706134 11.106442 -1078.7457 -1067.6392 - 48650 4.865 0.076457648 962.27213 339.6091 -18.687227 10.930583 -1078.5698 -1067.6392 - 48700 4.87 0.076457531 951.28586 335.48047 -18.675207 10.797699 -1078.4369 -1067.6392 - 48750 4.875 0.076457622 939.27346 335.37698 -18.691822 10.794368 -1078.4336 -1067.6392 - 48800 4.88 0.07645763 929.93644 338.62392 -18.723472 10.898874 -1078.5381 -1067.6392 - 48850 4.885 0.07645746 927.0018 341.61788 -18.739309 10.995236 -1078.6345 -1067.6392 - 48900 4.89 0.076457454 933.2133 341.45716 -18.734537 10.990064 -1078.6293 -1067.6392 - 48950 4.895 0.076457525 927.17347 338.03446 -18.732333 10.879901 -1078.5191 -1067.6392 - 49000 4.9 0.076457565 934.00454 333.29208 -18.749493 10.727264 -1078.3665 -1067.6392 - 49050 4.905 0.076457546 946.42674 329.88244 -18.783172 10.617522 -1078.2568 -1067.6392 - 49100 4.91 0.076457456 953.85036 329.62056 -18.816988 10.609094 -1078.2483 -1067.6392 - 49150 4.915 0.076457497 981.62511 332.41677 -18.829947 10.699092 -1078.3383 -1067.6392 - 49200 4.92 0.076457502 1010.935 336.90702 -18.819016 10.843614 -1078.4828 -1067.6392 - 49250 4.925 0.076457418 1025.5157 341.57069 -18.807495 10.993718 -1078.6329 -1067.6392 - 49300 4.93 0.076457502 1027.8193 344.89678 -18.811783 11.100771 -1078.74 -1067.6392 - 49350 4.935 0.076457543 1020.505 345.48293 -18.816811 11.119636 -1078.7589 -1067.6392 - 49400 4.94 0.076457478 1016.2039 342.92093 -18.803277 11.037176 -1078.6764 -1067.6392 - 49450 4.945 0.07645749 1018.2955 337.76884 -18.778837 10.871352 -1078.5106 -1067.6392 - 49500 4.95 0.07645759 1012.1553 330.63853 -18.761954 10.641858 -1078.2811 -1067.6392 - 49550 4.955 0.076457651 985.5222 322.69351 -18.765732 10.386141 -1078.0254 -1067.6392 - 49600 4.96 0.076457607 966.22788 316.25074 -18.798665 10.178775 -1077.818 -1067.6392 - 49650 4.965 0.076457494 961.04675 313.18195 -18.839015 10.080004 -1077.7192 -1067.6392 - 49700 4.97 0.076457431 960.65868 314.4735 -18.863274 10.121574 -1077.7608 -1067.6392 - 49750 4.975 0.076457515 966.54445 320.68235 -18.880959 10.32141 -1077.9606 -1067.6392 - 49800 4.98 0.076457498 965.47876 331.30789 -18.90627 10.663401 -1078.3026 -1067.6392 - 49850 4.985 0.076457382 964.05595 343.93887 -18.938996 11.069939 -1078.7092 -1067.6392 - 49900 4.99 0.076457357 944.93024 354.89734 -18.970612 11.422646 -1079.0619 -1067.6392 - 49950 4.995 0.076457532 918.77322 361.48317 -18.987516 11.634616 -1079.2739 -1067.6392 - 50000 5 0.07645762 900.51128 363.08297 -18.994661 11.686107 -1079.3253 -1067.6392 -Loop time of 52.5523 on 4 procs for 50000 steps with 250 atoms - -Performance: 8.220 ns/day, 2.920 hours/ns, 951.434 timesteps/s -94.1% CPU use with 4 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 10.242 | 10.478 | 10.799 | 6.3 | 19.94 -Neigh | 0.10368 | 0.10776 | 0.11329 | 1.1 | 0.21 -Comm | 2.4492 | 2.7097 | 2.8852 | 11.0 | 5.16 -Output | 5.5737 | 5.9107 | 6.2742 | 11.8 | 11.25 -Modify | 32.833 | 33.256 | 33.661 | 5.2 | 63.28 -Other | | 0.09063 | | | 0.17 - -Nlocal: 62.5 ave 66 max 57 min -Histogram: 1 0 0 0 0 1 0 0 1 1 -Nghost: 772 ave 785 max 755 min -Histogram: 1 0 0 0 0 0 2 0 0 1 -Neighs: 1931 ave 2025 max 1751 min -Histogram: 1 0 0 0 0 0 1 0 0 2 -FullNghs: 3862 ave 4082 max 3518 min -Histogram: 1 0 0 0 0 1 0 0 1 1 - -Total # of neighbors = 15448 -Ave neighs/atom = 61.792 -Neighbor list builds = 614 -Dangerous builds = 0 - -Please see the log.cite file for references relevant to this simulation - -Total wall time: 0:00:52 diff --git a/examples/SPIN/iron/log.30Apr19.spin.iron.g++.1 b/examples/SPIN/iron/log.30Apr19.spin.iron.g++.1 new file mode 100644 index 0000000000..f02c43e28c --- /dev/null +++ b/examples/SPIN/iron/log.30Apr19.spin.iron.g++.1 @@ -0,0 +1,1117 @@ +LAMMPS (30 Apr 2019) + using 1 OpenMP thread(s) per MPI task +# bcc iron in a 3d periodic box + +clear + using 1 OpenMP thread(s) per MPI task +units metal +atom_style spin + +dimension 3 +boundary p p p + +# necessary for the serial algorithm (sametag) +atom_modify map array + +lattice bcc 2.8665 +Lattice spacing in x,y,z = 2.8665 2.8665 2.8665 +region box block 0.0 5.0 0.0 5.0 0.0 5.0 +create_box 1 box +Created orthogonal box = (0 0 0) to (14.3325 14.3325 14.3325) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 250 atoms + create_atoms CPU = 0.00074935 secs + +# setting mass, mag. moments, and interactions for bcc iron + +mass 1 55.845 + +set group all spin/random 31 2.2 + 250 settings made for spin/random +velocity all create 100 4928459 rot yes dist gaussian + +pair_style hybrid/overlay eam/alloy spin/exchange 3.5 +pair_coeff * * eam/alloy Fe_Mishin2006.eam.alloy Fe +pair_coeff * * spin/exchange exchange 3.4 0.02726 0.2171 1.841 + +neighbor 0.1 bin +neigh_modify every 10 check yes delay 20 + +fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 +fix 2 all langevin/spin 0.0 0.0 21 + +fix 3 all nve/spin lattice yes +timestep 0.0001 + +# compute and output options + +compute out_mag all spin +compute out_pe all pe +compute out_ke all ke +compute out_temp all temp + +variable magz equal c_out_mag[3] +variable magnorm equal c_out_mag[4] +variable emag equal c_out_mag[5] +variable tmag equal c_out_mag[6] + +thermo_style custom step time v_magnorm v_tmag temp v_emag ke pe etotal +thermo 50 + +compute outsp all property/atom spx spy spz sp fmx fmy fmz +dump 100 all custom 1 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] + +run 50000 +Neighbor list info ... + update every 10 steps, delay 20 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 5.77337 + ghost atom cutoff = 5.77337 + binsize = 2.88668, bins = 5 5 5 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair eam/alloy, perpetual, half/full from (2) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none + (2) pair spin/exchange, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 7.319 | 7.319 | 7.319 Mbytes +Step Time v_magnorm v_tmag Temp v_emag KinEng PotEng TotEng + 0 0 0.076456975 9109.0924 100.00358 -0.85791269 3.2186929 -1070.8579 -1067.6392 + 50 0.005 0.076456974 9316.7659 96.663685 -0.86504718 3.1111957 -1070.7504 -1067.6392 + 100 0.01 0.076456983 9488.3743 86.965803 -0.88035771 2.7990619 -1070.4383 -1067.6392 + 150 0.015 0.076456973 9589.0566 72.421197 -0.8996913 2.3309324 -1069.9702 -1067.6392 + 200 0.02 0.076456944 9415.3095 55.633188 -0.921682 1.7905973 -1069.4298 -1067.6392 + 250 0.025 0.076456953 8878.9394 39.802206 -0.94649004 1.2810649 -1068.9203 -1067.6392 + 300 0.03 0.076457027 8203.3388 27.882295 -0.97253854 0.8974133 -1068.5366 -1067.6392 + 350 0.035 0.076457103 7720.309 21.776538 -0.99708692 0.70089477 -1068.3401 -1067.6392 + 400 0.04 0.076457117 7531.0683 21.857102 -1.0190244 0.70348778 -1068.3427 -1067.6392 + 450 0.045 0.076457072 7479.8073 26.959407 -1.0389343 0.86770942 -1068.5069 -1067.6392 + 500 0.05 0.076457001 7461.6683 34.92521 -1.0582008 1.124095 -1068.7633 -1067.6392 + 550 0.055 0.076456962 7396.1112 43.405912 -1.0785156 1.397053 -1069.0363 -1067.6392 + 600 0.06 0.076456997 7121.894 50.544844 -1.102048 1.626825 -1069.2661 -1067.6392 + 650 0.065 0.076457079 6683.4805 55.261218 -1.1296588 1.7786252 -1069.4179 -1067.6392 + 700 0.07 0.076457136 6313.6896 57.25083 -1.1595102 1.8426624 -1069.4819 -1067.6392 + 750 0.075 0.076457132 6199.0363 56.934336 -1.1893875 1.8324758 -1069.4717 -1067.6392 + 800 0.08 0.076457116 6265.997 55.266343 -1.2181223 1.7787901 -1069.418 -1067.6392 + 850 0.085 0.076457116 6326.5886 53.376453 -1.2443326 1.7179626 -1069.3572 -1067.6392 + 900 0.09 0.076457121 6336.1261 52.279557 -1.2676425 1.6826581 -1069.3219 -1067.6392 + 950 0.095 0.076457122 6288.4204 52.667743 -1.2902335 1.6951522 -1069.3344 -1067.6392 + 1000 0.1 0.076457135 6122.1622 54.684094 -1.314147 1.76005 -1069.3993 -1067.6392 + 1050 0.105 0.076457155 5830.2219 57.880399 -1.3392396 1.8629256 -1069.5022 -1067.6392 + 1100 0.11 0.076457162 5477.4214 61.505616 -1.3662331 1.979606 -1069.6188 -1067.6392 + 1150 0.115 0.076457195 5194.1423 64.810972 -1.3984474 2.0859914 -1069.7252 -1067.6392 + 1200 0.12 0.076457219 5096.2484 67.147472 -1.438326 2.1611935 -1069.8004 -1067.6392 + 1250 0.125 0.076457214 5180.7444 67.957533 -1.4822383 2.1872659 -1069.8265 -1067.6392 + 1300 0.13 0.076457208 5332.4483 66.96652 -1.5226303 2.1553694 -1069.7946 -1067.6392 + 1350 0.135 0.076457225 5441.1287 64.471602 -1.5553539 2.0750686 -1069.7143 -1067.6392 + 1400 0.14 0.076457244 5466.8622 61.292592 -1.5804721 1.9727496 -1069.612 -1067.6392 + 1450 0.145 0.07645724 5403.309 58.518161 -1.6006864 1.8834524 -1069.5227 -1067.6392 + 1500 0.15 0.076457224 5275.2171 57.1713 -1.6196756 1.8401027 -1069.4793 -1067.6392 + 1550 0.155 0.076457217 5122.7481 57.878063 -1.6407322 1.8628504 -1069.5021 -1067.6392 + 1600 0.16 0.076457217 4968.5049 60.639452 -1.6657935 1.9517278 -1069.591 -1067.6392 + 1650 0.165 0.076457208 4850.1861 64.668839 -1.690847 2.0814168 -1069.7206 -1067.6392 + 1700 0.17 0.076457217 4809.0194 68.693586 -1.7087416 2.2109564 -1069.8502 -1067.6392 + 1750 0.175 0.076457274 4835.8611 71.611033 -1.7188587 2.3048567 -1069.9441 -1067.6392 + 1800 0.18 0.076457318 4929.7428 72.815077 -1.7280248 2.3436098 -1069.9828 -1067.6392 + 1850 0.185 0.076457279 5036.6365 72.102335 -1.7426092 2.3206696 -1069.9599 -1067.6392 + 1900 0.19 0.076457222 5116.2436 69.579977 -1.7638235 2.2394856 -1069.8787 -1067.6392 + 1950 0.195 0.076457228 5207.2334 65.715745 -1.7895824 2.1151122 -1069.7543 -1067.6392 + 2000 0.2 0.076457288 5216.0413 61.340972 -1.8174915 1.9743068 -1069.6135 -1067.6392 + 2050 0.205 0.076457267 5023.1601 57.468628 -1.8456914 1.8496724 -1069.4889 -1067.6392 + 2100 0.21 0.076457198 4748.7818 55.033266 -1.8742291 1.7712884 -1069.4105 -1067.6392 + 2150 0.215 0.076457199 4558.1302 54.573806 -1.9035225 1.7565003 -1069.3957 -1067.6392 + 2200 0.22 0.076457185 4483.1644 56.074241 -1.9322669 1.804793 -1069.444 -1067.6392 + 2250 0.225 0.076457114 4430.1583 59.0552 -1.9577399 1.9007374 -1069.54 -1067.6392 + 2300 0.23 0.076457092 4353.7973 62.874849 -1.9801275 2.0236758 -1069.6629 -1067.6392 + 2350 0.235 0.076457145 4303.5275 66.892738 -2.0022129 2.1529947 -1069.7922 -1067.6392 + 2400 0.24 0.076457171 4258.6889 70.426826 -2.0233072 2.2667421 -1069.906 -1067.6392 + 2450 0.245 0.076457169 4178.5775 72.910422 -2.0405304 2.3466785 -1069.9859 -1067.6392 + 2500 0.25 0.07645717 4114.786 74.106367 -2.0531755 2.3851709 -1070.0244 -1067.6392 + 2550 0.255 0.076457136 4067.5017 74.169349 -2.0634674 2.3871981 -1070.0264 -1067.6392 + 2600 0.26 0.076457099 4045.3324 73.586199 -2.0755814 2.3684289 -1070.0077 -1067.6392 + 2650 0.265 0.076457099 4137.898 72.914235 -2.0913646 2.3468012 -1069.986 -1067.6392 + 2700 0.27 0.076457106 4332.063 72.583192 -2.1091075 2.3361464 -1069.9754 -1067.6392 + 2750 0.275 0.07645709 4465.1953 72.814559 -2.125099 2.3435931 -1069.9828 -1067.6392 + 2800 0.28 0.076457051 4516.5192 73.652154 -2.1371914 2.3705517 -1070.0098 -1067.6392 + 2850 0.285 0.076457019 4555.5962 75.060211 -2.1489378 2.4158711 -1070.0551 -1067.6392 + 2900 0.29 0.076457069 4544.2734 76.844795 -2.1667679 2.4733094 -1070.1125 -1067.6392 + 2950 0.295 0.076457172 4460.2109 78.48171 -2.1924421 2.5259948 -1070.1652 -1067.6392 + 3000 0.3 0.076457219 4323.2746 79.20682 -2.2209955 2.549333 -1070.1886 -1067.6392 + 3050 0.305 0.076457213 4155.688 78.543529 -2.2505299 2.5279844 -1070.1672 -1067.6392 + 3100 0.31 0.076457203 3969.6188 76.554785 -2.2858382 2.4639752 -1070.1032 -1067.6392 + 3150 0.315 0.076457187 3761.432 73.396149 -2.3245055 2.362312 -1070.0015 -1067.6392 + 3200 0.32 0.076457142 3602.8035 69.313196 -2.3577056 2.230899 -1069.8701 -1067.6392 + 3250 0.325 0.076457116 3505.707 65.032482 -2.3836874 2.0931209 -1069.7324 -1067.6392 + 3300 0.33 0.07645716 3424.8795 61.551539 -2.4057167 1.9810841 -1069.6203 -1067.6392 + 3350 0.335 0.076457236 3335.9672 59.709703 -2.4251844 1.9218031 -1069.561 -1067.6392 + 3400 0.34 0.076457298 3238.0186 60.026953 -2.4425501 1.9320141 -1069.5712 -1067.6392 + 3450 0.345 0.076457297 3185.0674 62.613739 -2.4593531 2.0152718 -1069.6545 -1067.6392 + 3500 0.35 0.07645723 3197.4087 67.011871 -2.4756907 2.1568291 -1069.7961 -1067.6392 + 3550 0.355 0.076457177 3216.1428 72.316209 -2.4911379 2.3275533 -1069.9668 -1067.6392 + 3600 0.36 0.076457165 3241.0326 77.550071 -2.5083858 2.4960092 -1070.1352 -1067.6392 + 3650 0.365 0.076457168 3309.6874 81.877688 -2.5306273 2.6352969 -1070.2745 -1067.6392 + 3700 0.37 0.07645718 3350.748 84.764646 -2.5595247 2.7282159 -1070.3674 -1067.6392 + 3750 0.375 0.07645721 3368.085 86.031781 -2.5938559 2.7689996 -1070.4082 -1067.6392 + 3800 0.38 0.076457208 3425.3173 85.733048 -2.6266899 2.7593847 -1070.3986 -1067.6392 + 3850 0.385 0.076457165 3420.4429 84.240647 -2.6514805 2.7113506 -1070.3506 -1067.6392 + 3900 0.39 0.076457146 3323.0403 82.320886 -2.6700966 2.6495616 -1070.2888 -1067.6392 + 3950 0.395 0.076457179 3273.2625 80.780607 -2.6892405 2.5999865 -1070.2392 -1067.6392 + 4000 0.4 0.076457229 3313.2671 79.92769 -2.709641 2.5725347 -1070.2118 -1067.6392 + 4050 0.405 0.076457272 3381.1117 79.663389 -2.7291493 2.564028 -1070.2033 -1067.6392 + 4100 0.41 0.07645731 3373.3005 79.895158 -2.7514856 2.5714877 -1070.2107 -1067.6392 + 4150 0.415 0.076457296 3279.6989 80.402828 -2.7788004 2.5878274 -1070.2271 -1067.6392 + 4200 0.42 0.076457251 3197.0478 80.770336 -2.8064773 2.599656 -1070.2389 -1067.6392 + 4250 0.425 0.076457243 3160.9065 80.756747 -2.8307967 2.5992186 -1070.2385 -1067.6392 + 4300 0.43 0.076457282 3173.9599 80.446488 -2.852192 2.5892326 -1070.2285 -1067.6392 + 4350 0.435 0.076457289 3185.8003 80.110494 -2.8726607 2.5784184 -1070.2177 -1067.6392 + 4400 0.44 0.076457262 3166.3054 80.045036 -2.8936787 2.5763116 -1070.2155 -1067.6392 + 4450 0.445 0.076457226 3177.4332 80.500194 -2.9171408 2.5909612 -1070.2302 -1067.6392 + 4500 0.45 0.076457174 3238.8362 81.573722 -2.9447352 2.6255135 -1070.2647 -1067.6392 + 4550 0.455 0.07645714 3277.7104 83.104228 -2.975052 2.6747741 -1070.314 -1067.6392 + 4600 0.46 0.076457157 3224.8571 84.845474 -3.0065552 2.7308174 -1070.37 -1067.6392 + 4650 0.465 0.076457215 3112.9952 86.608217 -3.03972 2.7875527 -1070.4268 -1067.6392 + 4700 0.47 0.076457254 3001.141 88.18732 -3.074928 2.8383773 -1070.4776 -1067.6392 + 4750 0.475 0.076457235 2904.0735 89.204263 -3.1082127 2.8711084 -1070.5103 -1067.6392 + 4800 0.48 0.076457195 2832.0276 89.24571 -3.134302 2.8724424 -1070.5117 -1067.6392 + 4850 0.485 0.076457172 2833.7453 88.206351 -3.1541802 2.8389899 -1070.4782 -1067.6392 + 4900 0.49 0.076457184 2941.993 86.310712 -3.1725372 2.7779773 -1070.4172 -1067.6392 + 4950 0.495 0.076457228 3082.4825 84.029047 -3.1931038 2.7045401 -1070.3438 -1067.6392 + 5000 0.5 0.07645727 3155.7096 81.99875 -3.2175967 2.6391934 -1070.2784 -1067.6392 + 5050 0.505 0.076457297 3162.1875 80.72053 -3.2420202 2.5980529 -1070.2373 -1067.6392 + 5100 0.51 0.076457279 3133.3889 80.483768 -3.2606472 2.5904325 -1070.2297 -1067.6392 + 5150 0.515 0.076457223 3144.6361 81.566513 -3.2759117 2.6252815 -1070.2645 -1067.6392 + 5200 0.52 0.076457166 3156.8183 84.062018 -3.2944729 2.7056013 -1070.3448 -1067.6392 + 5250 0.525 0.076457128 3059.9886 87.694328 -3.3209415 2.82251 -1070.4617 -1067.6392 + 5300 0.53 0.076457126 2891.6506 91.782947 -3.3547324 2.9541054 -1070.5933 -1067.6392 + 5350 0.535 0.076457151 2751.9452 95.417928 -3.3914125 3.0711001 -1070.7103 -1067.6392 + 5400 0.54 0.07645725 2681.0266 97.845096 -3.427665 3.1492204 -1070.7885 -1067.6392 + 5450 0.545 0.076457325 2657.0872 98.736021 -3.4632111 3.1778955 -1070.8171 -1067.6392 + 5500 0.55 0.076457263 2653.1919 98.075728 -3.4957627 3.1566434 -1070.7959 -1067.6392 + 5550 0.555 0.076457185 2644.2052 96.114965 -3.5208827 3.0935347 -1070.7328 -1067.6392 + 5600 0.56 0.076457195 2622.4173 93.52581 -3.5389264 3.0102008 -1070.6494 -1067.6392 + 5650 0.565 0.07645725 2616.385 91.264371 -3.5558734 2.9374146 -1070.5766 -1067.6392 + 5700 0.57 0.076457256 2608.245 90.135398 -3.5771375 2.9010777 -1070.5403 -1067.6392 + 5750 0.575 0.076457193 2573.2163 90.456889 -3.6030063 2.9114252 -1070.5507 -1067.6392 + 5800 0.58 0.076457145 2565.3319 92.099497 -3.6318266 2.9642938 -1070.6035 -1067.6392 + 5850 0.585 0.076457161 2566.2757 94.625315 -3.6627042 3.0455892 -1070.6848 -1067.6392 + 5900 0.59 0.076457186 2564.6803 97.321385 -3.6927592 3.1323643 -1070.7716 -1067.6392 + 5950 0.595 0.076457195 2570.6302 99.384974 -3.7170024 3.1987825 -1070.838 -1067.6392 + 6000 0.6 0.076457206 2556.8451 100.3814 -3.7363623 3.2308531 -1070.8701 -1067.6392 + 6050 0.605 0.076457195 2521.7968 100.35236 -3.7587516 3.2299187 -1070.8692 -1067.6392 + 6100 0.61 0.076457175 2476.1834 99.370379 -3.7869326 3.1983128 -1070.8375 -1067.6392 + 6150 0.615 0.076457178 2397.2793 97.46598 -3.8168635 3.1370182 -1070.7763 -1067.6392 + 6200 0.62 0.07645713 2286.8537 94.931722 -3.8450244 3.0554511 -1070.6947 -1067.6392 + 6250 0.625 0.076457116 2250.5276 92.438472 -3.8722444 2.9752039 -1070.6144 -1067.6392 + 6300 0.63 0.076457156 2338.5273 90.714367 -3.9006127 2.9197123 -1070.5589 -1067.6392 + 6350 0.635 0.07645717 2433.0191 90.142302 -3.9291161 2.9013 -1070.5405 -1067.6392 + 6400 0.64 0.076457159 2467.5427 90.771124 -3.9562695 2.9215391 -1070.5608 -1067.6392 + 6450 0.645 0.076457107 2475.8649 92.488037 -3.9828137 2.9767993 -1070.616 -1067.6392 + 6500 0.65 0.0764571 2489.7445 95.127495 -4.0122155 3.0617523 -1070.701 -1067.6392 + 6550 0.655 0.076457169 2500.4772 98.171784 -4.0419204 3.1597351 -1070.799 -1067.6392 + 6600 0.66 0.076457208 2530.8002 100.74954 -4.0632043 3.2427022 -1070.8819 -1067.6392 + 6650 0.665 0.076457205 2539.1451 102.2625 -4.0743218 3.2913979 -1070.9306 -1067.6392 + 6700 0.67 0.076457193 2456.6604 102.74354 -4.0834224 3.3068807 -1070.9461 -1067.6392 + 6750 0.675 0.076457138 2387.6116 102.56283 -4.0973681 3.3010644 -1070.9403 -1067.6392 + 6800 0.68 0.076457109 2401.109 102.04322 -4.1140004 3.2843402 -1070.9236 -1067.6392 + 6850 0.685 0.076457149 2426.903 101.49411 -4.1282038 3.2666667 -1070.9059 -1067.6392 + 6900 0.69 0.076457185 2389.4414 101.35418 -4.1401788 3.2621629 -1070.9014 -1067.6392 + 6950 0.695 0.076457175 2323.8548 101.97407 -4.1517576 3.2821145 -1070.9213 -1067.6392 + 7000 0.7 0.076457145 2273.8774 103.46341 -4.1630759 3.3300502 -1070.9693 -1067.6392 + 7050 0.705 0.076457126 2231.652 105.807 -4.1769876 3.4054803 -1071.0447 -1067.6392 + 7100 0.71 0.076457114 2185.0532 108.81826 -4.1989101 3.5024002 -1071.1416 -1067.6392 + 7150 0.715 0.076457137 2139.1143 111.85634 -4.2283255 3.6001832 -1071.2394 -1067.6392 + 7200 0.72 0.076457149 2101.4939 113.84909 -4.2559584 3.6643212 -1071.3036 -1067.6392 + 7250 0.725 0.07645712 2118.2862 113.94356 -4.2760809 3.6673619 -1071.3066 -1067.6392 + 7300 0.73 0.076457121 2191.9037 111.95148 -4.2925005 3.6032452 -1071.2425 -1067.6392 + 7350 0.735 0.076457137 2227.2391 108.2126 -4.3103519 3.4829066 -1071.1221 -1067.6392 + 7400 0.74 0.076457111 2182.826 103.4321 -4.3300063 3.3290426 -1070.9683 -1067.6392 + 7450 0.745 0.076457109 2101.7168 98.840049 -4.3541992 3.1812437 -1070.8205 -1067.6392 + 7500 0.75 0.076457149 2036.3108 95.828239 -4.386682 3.0843062 -1070.7235 -1067.6392 + 7550 0.755 0.076457161 1994.4837 95.142177 -4.4221587 3.0622248 -1070.7015 -1067.6392 + 7600 0.76 0.076457127 1970.6785 96.747859 -4.4522387 3.1139049 -1070.7531 -1067.6392 + 7650 0.765 0.076457086 1993.9417 100.15534 -4.4763203 3.2235774 -1070.8628 -1067.6392 + 7700 0.77 0.076457048 2073.7836 104.50424 -4.4979798 3.3635502 -1071.0028 -1067.6392 + 7750 0.775 0.076457026 2168.4033 108.65953 -4.5168753 3.4972912 -1071.1365 -1067.6392 + 7800 0.78 0.07645702 2217.6427 111.71942 -4.5326251 3.5957762 -1071.235 -1067.6392 + 7850 0.785 0.076457017 2202.5357 113.33023 -4.5487958 3.6476215 -1071.2869 -1067.6392 + 7900 0.79 0.076457015 2164.601 113.51362 -4.5690254 3.653524 -1071.2928 -1067.6392 + 7950 0.795 0.076457037 2131.6906 112.46493 -4.5932729 3.6197711 -1071.259 -1067.6392 + 8000 0.8 0.076457042 2076.7626 110.60384 -4.6198371 3.5598705 -1071.1991 -1067.6392 + 8050 0.805 0.07645706 2008.3681 108.69863 -4.6506123 3.4985496 -1071.1378 -1067.6392 + 8100 0.81 0.076457078 1991.1056 107.59889 -4.6874954 3.4631539 -1071.1024 -1067.6392 + 8150 0.815 0.076457081 2030.108 107.96066 -4.7301631 3.4747976 -1071.114 -1067.6392 + 8200 0.82 0.07645709 2053.0781 110.00158 -4.7752612 3.5404861 -1071.1797 -1067.6392 + 8250 0.825 0.076457092 2080.7633 113.42163 -4.8192627 3.650563 -1071.2898 -1067.6392 + 8300 0.83 0.076457092 2136.3278 117.426 -4.8602394 3.7794468 -1071.4187 -1067.6392 + 8350 0.835 0.076457128 2143.1741 120.76905 -4.8928022 3.8870456 -1071.5263 -1067.6392 + 8400 0.84 0.076457182 2096.2614 122.36127 -4.9132303 3.9382923 -1071.5775 -1067.6392 + 8450 0.845 0.076457199 2045.0508 121.81432 -4.9242986 3.9206885 -1071.5599 -1067.6392 + 8500 0.85 0.076457148 1988.55 119.39197 -4.9305717 3.8427231 -1071.482 -1067.6392 + 8550 0.855 0.076457089 1927.6698 115.82938 -4.9366606 3.7280586 -1071.3673 -1067.6392 + 8600 0.86 0.0764571 1904.9377 112.15467 -4.9485473 3.6097852 -1071.249 -1067.6392 + 8650 0.865 0.076457183 1942.1657 109.35829 -4.9712735 3.5197814 -1071.159 -1067.6392 + 8700 0.87 0.076457275 1995.7079 107.97044 -5.0032067 3.4751123 -1071.1143 -1067.6392 + 8750 0.875 0.076457274 2021.2979 107.91844 -5.0351272 3.4734386 -1071.1127 -1067.6392 + 8800 0.88 0.076457159 2019.7716 108.89001 -5.0595657 3.5047095 -1071.1439 -1067.6392 + 8850 0.885 0.076457056 1997.5026 110.65412 -5.0764543 3.5614886 -1071.2007 -1067.6392 + 8900 0.89 0.076457086 1958.2352 113.01816 -5.0898539 3.6375771 -1071.2768 -1067.6392 + 8950 0.895 0.076457184 1948.1688 115.69887 -5.1049282 3.723858 -1071.3631 -1067.6392 + 9000 0.9 0.076457251 1946.4034 118.2422 -5.125187 3.8057169 -1071.4449 -1067.6392 + 9050 0.905 0.076457271 1929.5103 120.07623 -5.1485984 3.8647467 -1071.504 -1067.6392 + 9100 0.91 0.076457223 1920.5823 120.83551 -5.1696144 3.8891848 -1071.5284 -1067.6392 + 9150 0.915 0.07645719 1947.9739 120.53164 -5.1820234 3.8794043 -1071.5186 -1067.6392 + 9200 0.92 0.076457191 2021.9322 119.4904 -5.1820769 3.8458913 -1071.4851 -1067.6392 + 9250 0.925 0.076457189 2120.5676 118.28073 -5.1733083 3.8069571 -1071.4462 -1067.6392 + 9300 0.93 0.076457202 2218.9759 117.51293 -5.1649043 3.7822448 -1071.4215 -1067.6392 + 9350 0.935 0.07645722 2256.6996 117.52636 -5.163384 3.7826772 -1071.4219 -1067.6392 + 9400 0.94 0.076457192 2219.8074 118.22843 -5.1666597 3.8052737 -1071.4445 -1067.6392 + 9450 0.945 0.076457133 2130.6686 119.30164 -5.1680994 3.8398158 -1071.479 -1067.6392 + 9500 0.95 0.076457125 2013.4271 120.65247 -5.1678977 3.8832933 -1071.5225 -1067.6392 + 9550 0.955 0.076457169 1923.3398 122.44923 -5.1747845 3.9411236 -1071.5804 -1067.6392 + 9600 0.96 0.076457205 1913.1904 124.48108 -5.1900088 4.0065202 -1071.6458 -1067.6392 + 9650 0.965 0.076457203 1960.3017 126.09586 -5.2054982 4.0584932 -1071.6977 -1067.6392 + 9700 0.97 0.0764572 1993.4886 126.91655 -5.2204458 4.0849076 -1071.7241 -1067.6392 + 9750 0.975 0.076457237 2016.3395 126.88895 -5.2391789 4.0840193 -1071.7233 -1067.6392 + 9800 0.98 0.076457278 2059.2841 125.9798 -5.2613642 4.0547577 -1071.694 -1067.6392 + 9850 0.985 0.076457268 2076.0892 124.30551 -5.2849423 4.0008692 -1071.6401 -1067.6392 + 9900 0.99 0.076457232 2054.9566 122.26397 -5.3097299 3.9351607 -1071.5744 -1067.6392 + 9950 0.995 0.076457211 2050.2277 120.49535 -5.3384666 3.8782362 -1071.5175 -1067.6392 + 10000 1 0.076457247 2069.6559 119.63397 -5.374562 3.8505122 -1071.4897 -1067.6392 + 10050 1.005 0.076457306 2079.8366 119.92165 -5.4169176 3.8597712 -1071.499 -1067.6392 + 10100 1.01 0.076457317 2051.4213 121.0737 -5.4602428 3.896851 -1071.5361 -1067.6392 + 10150 1.015 0.076457329 2026.2947 122.36851 -5.4975255 3.9385254 -1071.5778 -1067.6392 + 10200 1.02 0.076457353 2042.1162 122.97997 -5.5239278 3.9582059 -1071.5974 -1067.6392 + 10250 1.025 0.076457364 2059.2177 122.42397 -5.5402625 3.9403105 -1071.5795 -1067.6392 + 10300 1.03 0.076457332 2037.1418 120.82131 -5.5531843 3.8887277 -1071.528 -1067.6392 + 10350 1.035 0.076457305 1953.9125 118.75093 -5.5690263 3.8220908 -1071.4613 -1067.6392 + 10400 1.04 0.076457265 1845.8999 116.97821 -5.5872522 3.7650343 -1071.4043 -1067.6392 + 10450 1.045 0.076457218 1789.9704 116.44416 -5.6054265 3.7478455 -1071.3871 -1067.6392 + 10500 1.05 0.076457227 1790.1722 117.85441 -5.6201726 3.7932355 -1071.4325 -1067.6392 + 10550 1.055 0.076457265 1792.8951 121.26237 -5.6302348 3.9029234 -1071.5422 -1067.6392 + 10600 1.06 0.076457285 1801.2253 126.08926 -5.6408443 4.0582808 -1071.6975 -1067.6392 + 10650 1.065 0.076457276 1848.312 131.30844 -5.6585268 4.2262642 -1071.8655 -1067.6392 + 10700 1.07 0.076457228 1899.189 135.63605 -5.6833 4.3655515 -1072.0048 -1067.6392 + 10750 1.075 0.076457196 1933.4466 137.94816 -5.7116789 4.4399687 -1072.0792 -1067.6392 + 10800 1.08 0.076457209 1952.1407 137.53149 -5.7380474 4.4265577 -1072.0658 -1067.6392 + 10850 1.085 0.076457232 1956.2467 134.36784 -5.7597709 4.3247333 -1071.964 -1067.6392 + 10900 1.09 0.076457254 1935.3183 129.23046 -5.7778262 4.1593827 -1071.7986 -1067.6392 + 10950 1.095 0.07645725 1894.1382 123.56602 -5.7940915 3.9770683 -1071.6163 -1067.6392 + 11000 1.1 0.076457202 1869.9315 119.13104 -5.8115801 3.8343249 -1071.4736 -1067.6392 + 11050 1.105 0.076457157 1872.2105 117.1706 -5.8302554 3.7712266 -1071.4105 -1067.6392 + 11100 1.11 0.076457121 1910.0087 117.93509 -5.8479403 3.7958325 -1071.4351 -1067.6392 + 11150 1.115 0.076457111 1974.5822 120.8604 -5.8628947 3.8899857 -1071.5292 -1067.6392 + 11200 1.12 0.076457152 2017.5386 125.16424 -5.8764671 4.0285084 -1071.6677 -1067.6392 + 11250 1.125 0.076457215 2006.1464 130.14791 -5.8926588 4.1889116 -1071.8281 -1067.6392 + 11300 1.13 0.076457208 1981.6806 134.97307 -5.9111129 4.344213 -1071.9834 -1067.6392 + 11350 1.135 0.076457154 1955.8911 138.78712 -5.9293384 4.4669713 -1072.1062 -1067.6392 + 11400 1.14 0.076457103 1903.025 141.01634 -5.9477992 4.5387205 -1072.178 -1067.6392 + 11450 1.145 0.076457082 1861.8231 141.41934 -5.9709229 4.5516912 -1072.1909 -1067.6392 + 11500 1.15 0.076457105 1864.1 139.85754 -5.999873 4.5014233 -1072.1407 -1067.6392 + 11550 1.155 0.076457135 1864.553 136.29668 -6.0269465 4.3868144 -1072.026 -1067.6392 + 11600 1.16 0.076457167 1838.5238 131.42789 -6.0482365 4.2301086 -1071.8693 -1067.6392 + 11650 1.165 0.076457207 1805.0176 126.80497 -6.0718009 4.0813163 -1071.7205 -1067.6392 + 11700 1.17 0.076457247 1735.2577 124.00212 -6.1059505 3.9911044 -1071.6303 -1067.6392 + 11750 1.175 0.076457255 1641.4793 123.80317 -6.1481291 3.984701 -1071.6239 -1067.6392 + 11800 1.18 0.076457236 1596.2043 126.199 -6.1904504 4.0618126 -1071.701 -1067.6392 + 11850 1.185 0.076457229 1622.0725 130.64719 -6.2272702 4.2049812 -1071.8442 -1067.6392 + 11900 1.19 0.076457283 1669.7039 136.11282 -6.2551373 4.3808969 -1072.0201 -1067.6392 + 11950 1.195 0.076457361 1687.4469 141.27818 -6.2753897 4.5471478 -1072.1864 -1067.6392 + 12000 1.2 0.076457336 1685.355 144.8526 -6.294312 4.6621933 -1072.3014 -1067.6392 + 12050 1.205 0.076457364 1684.0235 145.75585 -6.3137437 4.691265 -1072.3305 -1067.6392 + 12100 1.21 0.076457364 1695.7222 143.63233 -6.3312278 4.6229181 -1072.2622 -1067.6392 + 12150 1.215 0.076457301 1744.0573 139.27223 -6.3471908 4.4825848 -1072.1218 -1067.6392 + 12200 1.22 0.076457264 1815.5391 134.28007 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48000 4.8 0.076457014 936.01421 343.78811 -18.908628 11.065087 -1078.7043 -1067.6392 + 48050 4.805 0.076456953 944.54584 342.44511 -18.878537 11.021862 -1078.6611 -1067.6392 + 48100 4.81 0.076456972 941.98405 339.08691 -18.851545 10.913775 -1078.553 -1067.6392 + 48150 4.815 0.076456898 920.11331 334.61456 -18.839033 10.769829 -1078.4091 -1067.6392 + 48200 4.82 0.076456871 907.83719 330.10701 -18.832157 10.62475 -1078.264 -1067.6392 + 48250 4.825 0.076456918 912.20647 327.58291 -18.826744 10.54351 -1078.1827 -1067.6392 + 48300 4.83 0.07645699 932.39917 329.24117 -18.830768 10.596882 -1078.2361 -1067.6392 + 48350 4.835 0.07645701 945.1163 335.0398 -18.840255 10.783516 -1078.4227 -1067.6392 + 48400 4.84 0.076456836 950.22061 342.35702 -18.841461 11.019026 -1078.6583 -1067.6392 + 48450 4.845 0.0764567 952.16965 348.50659 -18.834984 11.216955 -1078.8562 -1067.6392 + 48500 4.85 0.076456712 955.36854 352.21576 -18.825983 11.336338 -1078.9756 -1067.6392 + 48550 4.855 0.076456801 959.48836 353.76389 -18.820533 11.386165 -1079.0254 -1067.6392 + 48600 4.86 0.076456823 964.22846 354.04554 -18.822337 11.395231 -1079.0345 -1067.6392 + 48650 4.865 0.076456815 974.22885 352.93972 -18.818132 11.359639 -1078.9989 -1067.6392 + 48700 4.87 0.076456877 987.44079 349.70581 -18.807017 11.255553 -1078.8948 -1067.6392 + 48750 4.875 0.076456856 980.80712 344.37973 -18.808379 11.084129 -1078.7234 -1067.6392 + 48800 4.88 0.076456847 965.79638 337.63651 -18.81979 10.867093 -1078.5063 -1067.6392 + 48850 4.885 0.076457001 966.05115 330.7499 -18.830692 10.645442 -1078.2847 -1067.6392 + 48900 4.89 0.076457069 965.02834 325.77373 -18.849924 10.48528 -1078.1245 -1067.6392 + 48950 4.895 0.076456805 951.50135 324.61657 -18.890071 10.448036 -1078.0873 -1067.6392 + 49000 4.9 0.076456678 947.91103 327.27966 -18.934537 10.53375 -1078.173 -1067.6392 + 49050 4.905 0.076456661 958.11234 332.39046 -18.962498 10.698245 -1078.3375 -1067.6392 + 49100 4.91 0.076456829 970.05161 338.47836 -18.976168 10.894189 -1078.5334 -1067.6392 + 49150 4.915 0.07645699 968.15446 343.93729 -18.98603 11.069889 -1078.7091 -1067.6392 + 49200 4.92 0.076456985 960.59968 346.43043 -18.994109 11.150132 -1078.7894 -1067.6392 + 49250 4.925 0.076456928 945.53084 343.0733 -18.986613 11.042081 -1078.6813 -1067.6392 + 49300 4.93 0.076456888 920.51419 333.13647 -18.959986 10.722256 -1078.3615 -1067.6392 + 49350 4.935 0.076456851 907.35436 320.38291 -18.938752 10.311773 -1077.951 -1067.6392 + 49400 4.94 0.07645685 893.81547 310.99739 -18.938412 10.009692 -1077.6489 -1067.6392 + 49450 4.945 0.076456896 870.23823 309.67527 -18.95594 9.9671388 -1077.6064 -1067.6392 + 49500 4.95 0.076456955 872.77052 317.13999 -18.978605 10.207397 -1077.8466 -1067.6392 + 49550 4.955 0.076456967 894.83445 330.73629 -18.98876 10.645004 -1078.2842 -1067.6392 + 49600 4.96 0.076456979 912.1661 346.73247 -18.984428 11.159854 -1078.7991 -1067.6392 + 49650 4.965 0.076456993 915.70238 361.26297 -18.978545 11.627529 -1079.2668 -1067.6392 + 49700 4.97 0.076456983 924.58803 370.71298 -18.984487 11.931685 -1079.5709 -1067.6392 + 49750 4.975 0.076456922 944.17323 372.65166 -18.998747 11.994083 -1079.6333 -1067.6392 + 49800 4.98 0.076456923 948.92864 367.69228 -19.0113 11.834461 -1079.4737 -1067.6392 + 49850 4.985 0.076456921 953.93531 359.51215 -19.018592 11.571177 -1079.2104 -1067.6392 + 49900 4.99 0.076456974 963.60708 351.14054 -19.013112 11.301731 -1078.941 -1067.6392 + 49950 4.995 0.076456997 970.081 343.67798 -19.003119 11.061543 -1078.7008 -1067.6392 + 50000 5 0.076457012 1001.2522 337.57276 -19.005327 10.865041 -1078.5043 -1067.6392 +Loop time of 149.65 on 1 procs for 50000 steps with 250 atoms + +Performance: 2.887 ns/day, 8.314 hours/ns, 334.113 timesteps/s +98.8% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 56.939 | 56.939 | 56.939 | 0.0 | 38.05 +Neigh | 0.65017 | 0.65017 | 0.65017 | 0.0 | 0.43 +Comm | 1.4958 | 1.4958 | 1.4958 | 0.0 | 1.00 +Output | 37.503 | 37.503 | 37.503 | 0.0 | 25.06 +Modify | 52.788 | 52.788 | 52.788 | 0.0 | 35.27 +Other | | 0.2742 | | | 0.18 + +Nlocal: 250 ave 250 max 250 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1335 ave 1335 max 1335 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 7746 ave 7746 max 7746 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 15492 ave 15492 max 15492 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 15492 +Ave neighs/atom = 61.968 +Neighbor list builds = 608 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:02:29 diff --git a/examples/SPIN/iron/log.30Apr19.spin.iron.g++.4 b/examples/SPIN/iron/log.30Apr19.spin.iron.g++.4 new file mode 100644 index 0000000000..6fc3e307f0 --- /dev/null +++ b/examples/SPIN/iron/log.30Apr19.spin.iron.g++.4 @@ -0,0 +1,1117 @@ +LAMMPS (30 Apr 2019) + using 1 OpenMP thread(s) per MPI task +# bcc iron in a 3d periodic box + +clear + using 1 OpenMP thread(s) per MPI task +units metal +atom_style spin + +dimension 3 +boundary p p p + +# necessary for the serial algorithm (sametag) +atom_modify map array + +lattice bcc 2.8665 +Lattice spacing in x,y,z = 2.8665 2.8665 2.8665 +region box block 0.0 5.0 0.0 5.0 0.0 5.0 +create_box 1 box +Created orthogonal box = (0 0 0) to (14.3325 14.3325 14.3325) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 250 atoms + create_atoms CPU = 0.00056982 secs + +# setting mass, mag. moments, and interactions for bcc iron + +mass 1 55.845 + +set group all spin/random 31 2.2 + 250 settings made for spin/random +velocity all create 100 4928459 rot yes dist gaussian + +pair_style hybrid/overlay eam/alloy spin/exchange 3.5 +pair_coeff * * eam/alloy Fe_Mishin2006.eam.alloy Fe +pair_coeff * * spin/exchange exchange 3.4 0.02726 0.2171 1.841 + +neighbor 0.1 bin +neigh_modify every 10 check yes delay 20 + +fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 +fix 2 all langevin/spin 0.0 0.0 21 + +fix 3 all nve/spin lattice yes +timestep 0.0001 + +# compute and output options + +compute out_mag all spin +compute out_pe all pe +compute out_ke all ke +compute out_temp all temp + +variable magz equal c_out_mag[3] +variable magnorm equal c_out_mag[4] +variable emag equal c_out_mag[5] +variable tmag equal c_out_mag[6] + +thermo_style custom step time v_magnorm v_tmag temp v_emag ke pe etotal +thermo 50 + +compute outsp all property/atom spx spy spz sp fmx fmy fmz +dump 100 all custom 1 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] + +run 50000 +Neighbor list info ... + update every 10 steps, delay 20 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 5.77337 + ghost atom cutoff = 5.77337 + binsize = 2.88668, bins = 5 5 5 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair eam/alloy, perpetual, half/full from (2) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none + (2) pair spin/exchange, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 7.265 | 7.265 | 7.265 Mbytes +Step Time v_magnorm v_tmag Temp v_emag KinEng PotEng TotEng + 0 0 0.076456975 9109.0924 100.00358 -0.85791269 3.2186929 -1070.8579 -1067.6392 + 50 0.005 0.076456995 9402.4007 96.298333 -0.85659448 3.0994366 -1070.7387 -1067.6392 + 100 0.01 0.076457028 9589.1846 86.330828 -0.87003341 2.7786247 -1070.4179 -1067.6392 + 150 0.015 0.076457074 9673.9268 71.603402 -0.89006992 2.3046111 -1069.9438 -1067.6392 + 200 0.02 0.076457106 9509.1148 54.648817 -0.91124541 1.7589146 -1069.3981 -1067.6392 + 250 0.025 0.076457128 9004.27 38.599515 -0.93187522 1.2423553 -1068.8816 -1067.6392 + 300 0.03 0.076457157 8353.4371 26.383018 -0.95082226 0.8491579 -1068.4884 -1067.6392 + 350 0.035 0.076457207 7911.1316 20.01039 -0.96826468 0.64404992 -1068.2833 -1067.6392 + 400 0.04 0.076457243 7775.9492 20.097682 -0.98706373 0.64685949 -1068.2861 -1067.6392 + 450 0.045 0.076457231 7737.1225 25.687511 -1.0095684 0.82677249 -1068.466 -1067.6392 + 500 0.05 0.076457204 7676.9809 34.604697 -1.0349855 1.113779 -1068.753 -1067.6392 + 550 0.055 0.076457196 7550.2809 44.251809 -1.0609123 1.4242788 -1069.0635 -1067.6392 + 600 0.06 0.076457188 7209.7657 52.475202 -1.0880854 1.6889551 -1069.3282 -1067.6392 + 650 0.065 0.07645718 6691.1787 57.926479 -1.1179657 1.8644087 -1069.5036 -1067.6392 + 700 0.07 0.076457185 6276.4003 60.030548 -1.1469999 1.9321298 -1069.5714 -1067.6392 + 750 0.075 0.07645719 6149.9253 59.122504 -1.1721939 1.9029037 -1069.5421 -1067.6392 + 800 0.08 0.076457195 6207.0587 56.349146 -1.1949365 1.813641 -1069.4529 -1067.6392 + 850 0.085 0.076457199 6328.4635 53.154464 -1.2164642 1.7108177 -1069.35 -1067.6392 + 900 0.09 0.076457199 6456.2716 50.837416 -1.2366018 1.6362417 -1069.2755 -1067.6392 + 950 0.095 0.076457222 6495.1064 50.234549 -1.2539657 1.6168379 -1069.2561 -1067.6392 + 1000 0.1 0.076457266 6416.775 51.592727 -1.2671834 1.6605519 -1069.2998 -1067.6392 + 1050 0.105 0.076457256 6305.9015 54.719414 -1.2794824 1.7611868 -1069.4004 -1067.6392 + 1100 0.11 0.076457222 6165.987 59.01343 -1.2960617 1.8993931 -1069.5386 -1067.6392 + 1150 0.115 0.076457194 5941.7807 63.475298 -1.317859 2.0430017 -1069.6822 -1067.6392 + 1200 0.12 0.076457182 5692.0982 67.036713 -1.3432854 2.1576286 -1069.7969 -1067.6392 + 1250 0.125 0.076457217 5543.1736 68.917405 -1.3719994 2.2181602 -1069.8574 -1067.6392 + 1300 0.13 0.076457263 5507.9968 68.753418 -1.4042339 2.2128821 -1069.8521 -1067.6392 + 1350 0.135 0.076457286 5500.7848 66.608286 -1.4385667 2.1438394 -1069.7831 -1067.6392 + 1400 0.14 0.076457254 5523.456 62.967429 -1.4712143 2.0266556 -1069.6659 -1067.6392 + 1450 0.145 0.076457188 5501.5777 58.75732 -1.4990458 1.89115 -1069.5304 -1067.6392 + 1500 0.15 0.076457175 5324.4931 55.246308 -1.5236774 1.7781453 -1069.4174 -1067.6392 + 1550 0.155 0.076457234 5025.5908 53.607297 -1.5492947 1.7253925 -1069.3646 -1067.6392 + 1600 0.16 0.076457297 4742.9546 54.443418 -1.5785798 1.7523036 -1069.3915 -1067.6392 + 1650 0.165 0.076457321 4558.083 57.572305 -1.6113848 1.8530093 -1069.4922 -1067.6392 + 1700 0.17 0.076457304 4479.4352 62.073307 -1.6443595 1.9978776 -1069.6371 -1067.6392 + 1750 0.175 0.076457272 4520.5577 66.677964 -1.6742729 2.146082 -1069.7853 -1067.6392 + 1800 0.18 0.076457253 4659.9114 70.277293 -1.7021557 2.2619292 -1069.9012 -1067.6392 + 1850 0.185 0.076457257 4734.1597 72.135028 -1.7307798 2.3217219 -1069.961 -1067.6392 + 1900 0.19 0.076457279 4632.2637 71.873382 -1.7598165 2.3133006 -1069.9525 -1067.6392 + 1950 0.195 0.076457276 4496.6621 69.52131 -1.7866398 2.2375973 -1069.8768 -1067.6392 + 2000 0.2 0.076457276 4507.4594 65.61098 -1.8106776 2.1117403 -1069.751 -1067.6392 + 2050 0.205 0.076457288 4652.9279 61.016261 -1.8317479 1.9638557 -1069.6031 -1067.6392 + 2100 0.21 0.076457307 4738.4188 56.745795 -1.8489776 1.8264074 -1069.4656 -1067.6392 + 2150 0.215 0.076457279 4643.423 53.837376 -1.8647516 1.7327977 -1069.372 -1067.6392 + 2200 0.22 0.076457215 4517.9871 53.044053 -1.8828305 1.707264 -1069.3465 -1067.6392 + 2250 0.225 0.07645717 4436.4399 54.521839 -1.9038753 1.7548277 -1069.3941 -1067.6392 + 2300 0.23 0.076457132 4318.8261 57.895634 -1.9276454 1.8634159 -1069.5026 -1067.6392 + 2350 0.235 0.076457114 4148.8616 62.484473 -1.9559372 2.0111113 -1069.6503 -1067.6392 + 2400 0.24 0.076457144 4014.8498 67.404243 -1.9902034 2.1694579 -1069.8087 -1067.6392 + 2450 0.245 0.076457189 4004.017 71.654167 -2.0278558 2.306245 -1069.9455 -1067.6392 + 2500 0.25 0.076457202 4109.5497 74.379393 -2.0629968 2.3939585 -1070.0332 -1067.6392 + 2550 0.255 0.076457205 4251.6933 75.255112 -2.0918484 2.4221442 -1070.0614 -1067.6392 + 2600 0.26 0.076457208 4320.6876 74.700611 -2.1169691 2.4042972 -1070.0435 -1067.6392 + 2650 0.265 0.076457197 4297.5527 73.627823 -2.143 2.3697686 -1070.009 -1067.6392 + 2700 0.27 0.076457213 4198.4852 72.957211 -2.1702374 2.3481845 -1069.9874 -1067.6392 + 2750 0.275 0.076457256 4019.2384 73.353574 -2.1967187 2.3609417 -1070.0002 -1067.6392 + 2800 0.28 0.076457288 3867.2492 75.083781 -2.2227117 2.4166298 -1070.0559 -1067.6392 + 2850 0.285 0.076457302 3879.8471 77.82546 -2.2488766 2.5048728 -1070.1441 -1067.6392 + 2900 0.29 0.076457321 4003.8986 80.741745 -2.2742584 2.5987357 -1070.238 -1067.6392 + 2950 0.295 0.076457347 4026.6754 82.934399 -2.3001834 2.669308 -1070.3085 -1067.6392 + 3000 0.3 0.076457334 3857.2183 83.701738 -2.3291113 2.6940054 -1070.3332 -1067.6392 + 3050 0.305 0.076457295 3640.7581 82.615991 -2.3614721 2.6590598 -1070.2983 -1067.6392 + 3100 0.31 0.07645725 3489.102 79.573679 -2.3943974 2.5611406 -1070.2004 -1067.6392 + 3150 0.315 0.076457232 3396.4301 74.896125 -2.4236621 2.4105899 -1070.0498 -1067.6392 + 3200 0.32 0.076457259 3378.11 69.450128 -2.4483292 2.2353063 -1069.8745 -1067.6392 + 3250 0.325 0.076457289 3463.7734 64.542714 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1907.6348 128.06173 -5.6658197 4.1217662 -1071.761 -1067.6392 + 10200 1.02 0.076457733 1899.2476 128.11218 -5.6733688 4.12339 -1071.7626 -1067.6392 + 10250 1.025 0.076457747 1895.8986 127.94169 -5.6840919 4.1179026 -1071.7571 -1067.6392 + 10300 1.03 0.076457816 1877.4598 127.6041 -5.7004798 4.107037 -1071.7463 -1067.6392 + 10350 1.035 0.076457876 1829.2074 127.11751 -5.7241722 4.0913757 -1071.7306 -1067.6392 + 10400 1.04 0.076457884 1806.0757 126.48167 -5.756364 4.0709108 -1071.7101 -1067.6392 + 10450 1.045 0.076457869 1822.1953 125.5947 -5.7930905 4.042363 -1071.6816 -1067.6392 + 10500 1.05 0.076457879 1827.9173 124.33858 -5.8252681 4.0019336 -1071.6412 -1067.6392 + 10550 1.055 0.076457858 1812.1963 122.79649 -5.8435788 3.9523004 -1071.5915 -1067.6392 + 10600 1.06 0.076457791 1797.2949 121.53225 -5.8488847 3.9116096 -1071.5508 -1067.6392 + 10650 1.065 0.076457757 1775.25 121.32451 -5.8518555 3.9049236 -1071.5442 -1067.6392 + 10700 1.07 0.076457792 1740.3273 122.44046 -5.8607258 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305.14407 -16.773282 9.8212987 -1077.4605 -1067.6392 + 44250 4.425 0.076458604 1077.7556 310.10841 -16.799981 9.9810798 -1077.6203 -1067.6392 + 44300 4.43 0.076458461 1058.8761 316.28846 -16.829881 10.17999 -1077.8192 -1067.6392 + 44350 4.435 0.076458508 1050.5707 320.51508 -16.852668 10.316027 -1077.9553 -1067.6392 + 44400 4.44 0.076458673 1056.8449 320.97804 -16.866357 10.330927 -1077.9702 -1067.6392 + 44450 4.445 0.076458651 1050.8827 318.14487 -16.875492 10.239739 -1077.879 -1067.6392 + 44500 4.45 0.076458481 1013.764 314.16723 -16.897045 10.111716 -1077.7509 -1067.6392 + 44550 4.455 0.076458392 980.5404 310.15036 -16.935928 9.9824299 -1077.6217 -1067.6392 + 44600 4.46 0.076458504 982.46196 305.57929 -16.974614 9.8353065 -1077.4745 -1067.6392 + 44650 4.465 0.076458584 999.3409 300.38563 -17.000466 9.6681446 -1077.3074 -1067.6392 + 44700 4.47 0.076458532 1009.2469 295.28724 -17.008 9.5040491 -1077.1433 -1067.6392 + 44750 4.475 0.076458496 1041.4242 291.50055 -17.008549 9.3821713 -1077.0214 -1067.6392 + 44800 4.48 0.076458487 1086.602 289.52839 -17.016148 9.3186959 -1076.9579 -1067.6392 + 44850 4.485 0.076458613 1103.5806 288.55396 -17.029368 9.287333 -1076.9266 -1067.6392 + 44900 4.49 0.07645858 1102.8142 287.89912 -17.042093 9.2662566 -1076.9055 -1067.6392 + 44950 4.495 0.07645852 1106.0548 288.11976 -17.050281 9.273358 -1076.9126 -1067.6392 + 45000 4.5 0.076458412 1109.2471 290.73864 -17.064227 9.3576488 -1076.9969 -1067.6392 + 45050 4.505 0.076458467 1081.3367 296.40828 -17.091233 9.5401305 -1077.1794 -1067.6392 + 45100 4.51 0.076458612 1061.7915 304.1106 -17.120168 9.7880355 -1077.4273 -1067.6392 + 45150 4.515 0.076458508 1075.8664 312.21278 -17.139278 10.048811 -1077.688 -1067.6392 + 45200 4.52 0.076458381 1086.9758 319.4826 -17.149932 10.282795 -1077.922 -1067.6392 + 45250 4.525 0.076458463 1081.4821 325.45586 -17.161699 10.47505 -1078.1143 -1067.6392 + 45300 4.53 0.076458584 1102.657 330.33928 -17.184503 10.632226 -1078.2715 -1067.6392 + 45350 4.535 0.076458507 1115.9422 333.72518 -17.208225 10.741204 -1078.3804 -1067.6392 + 45400 4.54 0.076458398 1094.6076 334.77591 -17.228637 10.775023 -1078.4143 -1067.6392 + 45450 4.545 0.076458455 1089.9234 332.91387 -17.252893 10.715091 -1078.3543 -1067.6392 + 45500 4.55 0.076458651 1088.2901 328.25855 -17.279739 10.565256 -1078.2045 -1067.6392 + 45550 4.555 0.076458679 1067.4543 322.55465 -17.319717 10.381672 -1078.0209 -1067.6392 + 45600 4.56 0.076458491 1051.2478 317.7723 -17.374362 10.227748 -1077.867 -1067.6392 + 45650 4.565 0.076458315 1034.4257 314.73532 -17.430482 10.130001 -1077.7692 -1067.6392 + 45700 4.57 0.076458379 1013.128 312.65325 -17.476583 10.062987 -1077.7022 -1067.6392 + 45750 4.575 0.076458582 1006.4499 309.50085 -17.496142 9.9615252 -1077.6008 -1067.6392 + 45800 4.58 0.07645865 1024.4651 304.73909 -17.49261 9.8082641 -1077.4475 -1067.6392 + 45850 4.585 0.076458631 1046.9622 300.08416 -17.492695 9.6584417 -1077.2977 -1067.6392 + 45900 4.59 0.076458586 1042.5796 296.72782 -17.49113 9.5504152 -1077.1896 -1067.6392 + 45950 4.595 0.076458607 1008.0854 295.42286 -17.47404 9.508414 -1077.1476 -1067.6392 + 46000 4.6 0.07645866 1008.1817 297.6509 -17.457674 9.5801252 -1077.2194 -1067.6392 + 46050 4.605 0.076458648 1055.0177 303.82712 -17.454258 9.7789116 -1077.4181 -1067.6392 + 46100 4.61 0.076458681 1067.8096 312.06106 -17.459314 10.043927 -1077.6832 -1067.6392 + 46150 4.615 0.076458697 1032.3327 319.35809 -17.472054 10.278788 -1077.918 -1067.6392 + 46200 4.62 0.076458669 1011.4049 323.68987 -17.497176 10.41821 -1078.0574 -1067.6392 + 46250 4.625 0.076458694 1013.1694 324.55935 -17.524643 10.446195 -1078.0854 -1067.6392 + 46300 4.63 0.076458699 1019.9594 322.92316 -17.537516 10.393533 -1078.0328 -1067.6392 + 46350 4.635 0.076458638 1019.574 321.37933 -17.53535 10.343843 -1077.9831 -1067.6392 + 46400 4.64 0.076458549 1012.1208 322.2852 -17.529784 10.372999 -1078.0122 -1067.6392 + 46450 4.645 0.076458548 1009.7285 324.98438 -17.51749 10.459874 -1078.0991 -1067.6392 + 46500 4.65 0.076458739 1028.6359 327.73895 -17.495382 10.548533 -1078.1878 -1067.6392 + 46550 4.655 0.076458848 1054.5382 329.99374 -17.486615 10.621105 -1078.2603 -1067.6392 + 46600 4.66 0.076458871 1059.0432 330.41234 -17.496838 10.634578 -1078.2738 -1067.6392 + 46650 4.665 0.076458903 1042.6963 327.41225 -17.503279 10.538018 -1078.1773 -1067.6392 + 46700 4.67 0.076458964 1022.4908 322.64011 -17.50695 10.384422 -1078.0237 -1067.6392 + 46750 4.675 0.076458954 994.76603 319.77739 -17.52877 10.292284 -1077.9315 -1067.6392 + 46800 4.68 0.076458851 984.77354 320.04823 -17.564766 10.301001 -1077.9402 -1067.6392 + 46850 4.685 0.076458817 982.80807 322.12061 -17.59199 10.367702 -1078.0069 -1067.6392 + 46900 4.69 0.076458814 979.08705 324.60632 -17.607769 10.447706 -1078.0869 -1067.6392 + 46950 4.695 0.076458855 991.35981 325.87675 -17.625638 10.488596 -1078.1278 -1067.6392 + 47000 4.7 0.076459013 990.03823 324.25249 -17.644352 10.436318 -1078.0756 -1067.6392 + 47050 4.705 0.076459109 971.57257 320.13246 -17.664176 10.303712 -1077.9429 -1067.6392 + 47100 4.71 0.076459008 942.51677 315.82868 -17.695488 10.165191 -1077.8044 -1067.6392 + 47150 4.715 0.076458834 914.38458 312.92259 -17.729828 10.071656 -1077.7109 -1067.6392 + 47200 4.72 0.076458733 915.09427 311.73756 -17.757168 10.033515 -1077.6727 -1067.6392 + 47250 4.725 0.076458745 929.51292 311.72739 -17.778102 10.033188 -1077.6724 -1067.6392 + 47300 4.73 0.076458807 924.69906 311.5334 -17.787073 10.026944 -1077.6662 -1067.6392 + 47350 4.735 0.076458753 911.78727 310.21898 -17.784392 9.9846387 -1077.6239 -1067.6392 + 47400 4.74 0.076458811 927.84413 308.28881 -17.783399 9.9225147 -1077.5617 -1067.6392 + 47450 4.745 0.076458948 980.47197 307.41202 -17.799967 9.8942944 -1077.5335 -1067.6392 + 47500 4.75 0.076458921 1017.4095 308.92974 -17.837931 9.9431434 -1077.5824 -1067.6392 + 47550 4.755 0.076458813 1013.2842 313.10487 -17.889197 10.077523 -1077.7168 -1067.6392 + 47600 4.76 0.076458768 999.59926 319.59121 -17.94301 10.286291 -1077.9255 -1067.6392 + 47650 4.765 0.07645894 987.28899 327.28821 -17.990152 10.534025 -1078.1733 -1067.6392 + 47700 4.77 0.076459039 970.5822 333.98868 -18.025704 10.749685 -1078.3889 -1067.6392 + 47750 4.775 0.076458976 960.77569 337.1295 -18.039516 10.850774 -1078.49 -1067.6392 + 47800 4.78 0.076458945 970.90315 335.79522 -18.031317 10.80783 -1078.4471 -1067.6392 + 47850 4.785 0.07645907 982.20263 331.08028 -18.021902 10.656076 -1078.2953 -1067.6392 + 47900 4.79 0.076459119 990.67784 324.66683 -18.027289 10.449654 -1078.0889 -1067.6392 + 47950 4.795 0.076459083 998.43821 318.73987 -18.04994 10.25889 -1077.8981 -1067.6392 + 48000 4.8 0.076459069 1008.9151 315.53792 -18.077243 10.155833 -1077.7951 -1067.6392 + 48050 4.805 0.076458972 1028.1309 316.51509 -18.096678 10.187284 -1077.8265 -1067.6392 + 48100 4.81 0.076458972 1046.4248 321.4715 -18.10541 10.34681 -1077.986 -1067.6392 + 48150 4.815 0.076458847 1072.5091 328.3071 -18.108273 10.566819 -1078.2061 -1067.6392 + 48200 4.82 0.076458729 1115.3266 334.27433 -18.108253 10.758879 -1078.3981 -1067.6392 + 48250 4.825 0.076458863 1132.7705 338.0335 -18.108395 10.879871 -1078.5191 -1067.6392 + 48300 4.83 0.076458983 1104.4857 340.31669 -18.122648 10.953357 -1078.5926 -1067.6392 + 48350 4.835 0.076458942 1068.6895 341.52058 -18.147861 10.992105 -1078.6313 -1067.6392 + 48400 4.84 0.076458895 1050.2826 340.59905 -18.165876 10.962445 -1078.6017 -1067.6392 + 48450 4.845 0.076458979 1048.172 336.60118 -18.175839 10.83377 -1078.473 -1067.6392 + 48500 4.85 0.076458957 1026.5586 330.00847 -18.186406 10.621579 -1078.2608 -1067.6392 + 48550 4.855 0.076458886 999.91162 322.83938 -18.201023 10.390836 -1078.0301 -1067.6392 + 48600 4.86 0.076458961 989.90718 317.46387 -18.226455 10.217821 -1077.8571 -1067.6392 + 48650 4.865 0.076459015 982.96635 315.18649 -18.260376 10.144522 -1077.7838 -1067.6392 + 48700 4.87 0.076458922 987.30339 316.51586 -18.291398 10.187309 -1077.8265 -1067.6392 + 48750 4.875 0.076458754 1001.7173 321.20925 -18.314994 10.338369 -1077.9776 -1067.6392 + 48800 4.88 0.07645878 1018.8788 327.87563 -18.327226 10.552932 -1078.1922 -1067.6392 + 48850 4.885 0.076458771 1034.4957 334.62729 -18.332453 10.770239 -1078.4095 -1067.6392 + 48900 4.89 0.076458899 1028.6393 339.07218 -18.341739 10.913301 -1078.5525 -1067.6392 + 48950 4.895 0.076459103 1007.6856 338.61189 -18.356096 10.898487 -1078.5377 -1067.6392 + 49000 4.9 0.076459192 999.24745 332.23323 -18.365334 10.693184 -1078.3324 -1067.6392 + 49050 4.905 0.076459086 996.76706 322.52584 -18.367263 10.380744 -1078.02 -1067.6392 + 49100 4.91 0.076459029 995.85019 315.08451 -18.370824 10.14124 -1077.7805 -1067.6392 + 49150 4.915 0.076459032 983.16555 314.29119 -18.382926 10.115706 -1077.7549 -1067.6392 + 49200 4.92 0.076459075 965.8709 319.65382 -18.396231 10.288306 -1077.9275 -1067.6392 + 49250 4.925 0.076459124 962.09918 328.07092 -18.405747 10.559217 -1078.1984 -1067.6392 + 49300 4.93 0.076459019 986.327 337.01122 -18.409264 10.846968 -1078.4862 -1067.6392 + 49350 4.935 0.076458927 1004.57 345.36436 -18.407413 11.11582 -1078.7551 -1067.6392 + 49400 4.94 0.076458977 993.98483 352.63606 -18.40944 11.349865 -1078.9891 -1067.6392 + 49450 4.945 0.076459082 991.26185 357.60801 -18.416364 11.509891 -1079.1491 -1067.6392 + 49500 4.95 0.076459093 1024.0819 359.05103 -18.425791 11.556336 -1079.1956 -1067.6392 + 49550 4.955 0.076458927 1033.8368 356.67554 -18.441932 11.479879 -1079.1191 -1067.6392 + 49600 4.96 0.076458838 1019.5756 350.49667 -18.455292 11.281007 -1078.9202 -1067.6392 + 49650 4.965 0.076458925 1015.2811 341.2581 -18.44834 10.983657 -1078.6229 -1067.6392 + 49700 4.97 0.076458904 1000.5326 331.64361 -18.423481 10.674207 -1078.3134 -1067.6392 + 49750 4.975 0.076458763 997.47426 325.30523 -18.400499 10.470201 -1078.1094 -1067.6392 + 49800 4.98 0.076458774 1001.6165 323.8013 -18.387438 10.421796 -1078.061 -1067.6392 + 49850 4.985 0.076458923 1003.6919 325.43465 -18.371483 10.474367 -1078.1136 -1067.6392 + 49900 4.99 0.076458997 1014.0371 327.90126 -18.352198 10.553757 -1078.193 -1067.6392 + 49950 4.995 0.076458983 1024.0345 329.92754 -18.340929 10.618974 -1078.2582 -1067.6392 + 50000 5 0.076458894 1024.5951 330.62163 -18.327421 10.641314 -1078.2805 -1067.6392 +Loop time of 104.807 on 4 procs for 50000 steps with 250 atoms + +Performance: 4.122 ns/day, 5.823 hours/ns, 477.068 timesteps/s +98.2% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 16.436 | 16.633 | 16.862 | 4.5 | 15.87 +Neigh | 0.16699 | 0.17008 | 0.17166 | 0.4 | 0.16 +Comm | 4.1416 | 4.3331 | 4.5047 | 7.9 | 4.13 +Output | 10.767 | 11.845 | 12.706 | 20.7 | 11.30 +Modify | 70.815 | 71.648 | 72.683 | 8.2 | 68.36 +Other | | 0.1775 | | | 0.17 + +Nlocal: 62.5 ave 65 max 60 min +Histogram: 1 0 0 0 1 0 1 0 0 1 +Nghost: 757.75 ave 776 max 743 min +Histogram: 1 0 0 1 1 0 0 0 0 1 +Neighs: 1932.75 ave 2015 max 1844 min +Histogram: 1 0 0 0 1 1 0 0 0 1 +FullNghs: 3865.5 ave 4024 max 3710 min +Histogram: 1 0 0 1 0 0 1 0 0 1 + +Total # of neighbors = 15462 +Ave neighs/atom = 61.848 +Neighbor list builds = 612 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:01:45 diff --git a/examples/SPIN/iron/log.30Apr19.spin.iron_cubic.g++.1 b/examples/SPIN/iron/log.30Apr19.spin.iron_cubic.g++.1 new file mode 100644 index 0000000000..ee1e71131e --- /dev/null +++ b/examples/SPIN/iron/log.30Apr19.spin.iron_cubic.g++.1 @@ -0,0 +1,161 @@ +LAMMPS (30 Apr 2019) + using 1 OpenMP thread(s) per MPI task +# bcc iron in a 3d periodic box + +clear + using 1 OpenMP thread(s) per MPI task +units metal +atom_style spin + +dimension 3 +boundary p p p + +# necessary for the serial algorithm (sametag) +atom_modify map array + +lattice bcc 2.8665 +Lattice spacing in x,y,z = 2.8665 2.8665 2.8665 +region box block 0.0 5.0 0.0 5.0 0.0 5.0 +create_box 1 box +Created orthogonal box = (0 0 0) to (14.3325 14.3325 14.3325) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 250 atoms + create_atoms CPU = 0.0527296 secs + +# setting mass, mag. moments, and interactions for bcc iron + +mass 1 55.845 +set group all spin 2.2 -1.0 0.0 0.0 + 250 settings made for spin +velocity all create 100 4928459 rot yes dist gaussian + +pair_style hybrid/overlay eam/alloy spin/exchange 3.5 +pair_coeff * * eam/alloy Fe_Mishin2006.eam.alloy Fe +pair_coeff * * spin/exchange exchange 3.4 0.02726 0.2171 1.841 +neighbor 0.1 bin +neigh_modify every 10 check yes delay 20 + +fix 1 all precession/spin cubic 0.001 0.0005 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 +fix_modify 1 energy yes +fix 2 all langevin/spin 0.0 0.0 21 + +fix 3 all nve/spin lattice yes +timestep 0.0001 + +# compute and output options + +compute out_mag all spin +compute out_pe all pe +compute out_ke all ke +compute out_temp all temp + +variable magx equal c_out_mag[1] +variable magy equal c_out_mag[2] +variable magz equal c_out_mag[3] +variable magnorm equal c_out_mag[4] +variable emag equal c_out_mag[5] +variable tmag equal c_out_mag[6] + +thermo_style custom step time v_magx v_magy v_magz v_magnorm v_tmag v_emag pe etotal +thermo 50 + +compute outsp all property/atom spx spy spz sp fmx fmy fmz +dump 100 all custom 1 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] + +run 2000 +Neighbor list info ... + update every 10 steps, delay 20 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 5.77337 + ghost atom cutoff = 5.77337 + binsize = 2.88668, bins = 5 5 5 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair eam/alloy, perpetual, half/full from (2) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none + (2) pair spin/exchange, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 7.319 | 7.319 | 7.319 Mbytes +Step Time v_magx v_magy v_magz v_magnorm v_tmag v_emag PotEng TotEng + 0 0 -1 0 0 1 0 -55.58269 -1125.5827 -1122.364 + 50 0.005 -1 0 0 1 0 -55.581417 -1125.4672 -1122.364 + 100 0.01 -1 0 0 1 0 -55.577759 -1125.1389 -1122.364 + 150 0.015 -1 0 0 1 0 -55.57219 -1124.6538 -1122.364 + 200 0.02 -1 0 0 1 0 -55.565438 -1124.099 -1122.364 + 250 0.025 -1 0 0 1 0 -55.558379 -1123.5779 -1122.364 + 300 0.03 -1 0 0 1 0 -55.551886 -1123.1862 -1122.364 + 350 0.035 -1 0 0 1 0 -55.546675 -1122.9858 -1122.364 + 400 0.04 -1 0 0 1 0 -55.543187 -1122.9869 -1122.364 + 450 0.045 -1 0 0 1 0 -55.54154 -1123.1498 -1122.364 + 500 0.05 -1 0 0 1 0 -55.541574 -1123.4037 -1122.364 + 550 0.055 -1 0 0 1 0 -55.542941 -1123.672 -1122.364 + 600 0.06 -1 0 0 1 0 -55.545209 -1123.8931 -1122.364 + 650 0.065 -1 0 0 1 0 -55.547951 -1124.0315 -1122.364 + 700 0.07 -1 0 0 1 0 -55.550801 -1124.0798 -1122.364 + 750 0.075 -1 0 0 1 0 -55.553483 -1124.0546 -1122.364 + 800 0.08 -1 0 0 1 0 -55.555816 -1123.9877 -1122.364 + 850 0.085 -1 0 0 1 0 -55.557706 -1123.916 -1122.364 + 900 0.09 -1 0 0 1 0 -55.55913 -1123.8714 -1122.364 + 950 0.095 -1 0 0 1 0 -55.560111 -1123.8726 -1122.364 + 1000 0.1 -1 0 0 1 0 -55.560705 -1123.9215 -1122.364 + 1050 0.105 -1 0 0 1 0 -55.560979 -1124.0049 -1122.364 + 1100 0.11 -1 0 0 1 0 -55.561005 -1124.0998 -1122.364 + 1150 0.115 -1 0 0 1 0 -55.560847 -1124.1802 -1122.364 + 1200 0.12 -1 0 0 1 0 -55.560562 -1124.2247 -1122.364 + 1250 0.125 -1 0 0 1 0 -55.560199 -1124.2224 -1122.364 + 1300 0.13 -1 0 0 1 0 -55.559804 -1124.1752 -1122.364 + 1350 0.135 -1 0 0 1 0 -55.559416 -1124.0977 -1122.364 + 1400 0.14 -1 0 0 1 0 -55.559073 -1124.0124 -1122.364 + 1450 0.145 -1 0 0 1 0 -55.558803 -1123.9437 -1122.364 + 1500 0.15 -1 0 0 1 0 -55.558617 -1123.9107 -1122.364 + 1550 0.155 -1 0 0 1 0 -55.558503 -1123.9224 -1122.364 + 1600 0.16 -1 0 0 1 0 -55.558425 -1123.9749 -1122.364 + 1650 0.165 -1 0 0 1 0 -55.558323 -1124.0529 -1122.364 + 1700 0.17 -1 0 0 1 0 -55.558122 -1124.1331 -1122.364 + 1750 0.175 -1 0 0 1 0 -55.557751 -1124.1899 -1122.364 + 1800 0.18 -1 0 0 1 0 -55.557157 -1124.2023 -1122.364 + 1850 0.185 -1 0 0 1 0 -55.556326 -1124.1592 -1122.364 + 1900 0.19 -1 0 0 1 0 -55.555301 -1124.0633 -1122.364 + 1950 0.195 -1 0 0 1 0 -55.554178 -1123.9313 -1122.364 + 2000 0.2 -1 0 0 1 0 -55.553099 -1123.7904 -1122.364 +Loop time of 254.052 on 1 procs for 2000 steps with 250 atoms + +Performance: 0.068 ns/day, 352.850 hours/ns, 7.872 timesteps/s +99.5% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 60.584 | 60.584 | 60.584 | 0.0 | 23.85 +Neigh | 0.34793 | 0.34793 | 0.34793 | 0.0 | 0.14 +Comm | 1.9994 | 1.9994 | 1.9994 | 0.0 | 0.79 +Output | 126.24 | 126.24 | 126.24 | 0.0 | 49.69 +Modify | 64.475 | 64.475 | 64.475 | 0.0 | 25.38 +Other | | 0.4024 | | | 0.16 + +Nlocal: 250 ave 250 max 250 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1419 ave 1419 max 1419 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 7878 ave 7878 max 7878 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 15756 ave 15756 max 15756 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 15756 +Ave neighs/atom = 63.024 +Neighbor list builds = 12 +Dangerous builds = 0 +# min_style spin +# min_modify alpha_damp 1.0 discrete_factor 10 +# minimize 1.0e-16 1.0e-16 10000 10000 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:04:16 diff --git a/examples/SPIN/iron/log.30Apr19.spin.iron_cubic.g++.4 b/examples/SPIN/iron/log.30Apr19.spin.iron_cubic.g++.4 new file mode 100644 index 0000000000..677805d26a --- /dev/null +++ b/examples/SPIN/iron/log.30Apr19.spin.iron_cubic.g++.4 @@ -0,0 +1,161 @@ +LAMMPS (30 Apr 2019) + using 1 OpenMP thread(s) per MPI task +# bcc iron in a 3d periodic box + +clear + using 1 OpenMP thread(s) per MPI task +units metal +atom_style spin + +dimension 3 +boundary p p p + +# necessary for the serial algorithm (sametag) +atom_modify map array + +lattice bcc 2.8665 +Lattice spacing in x,y,z = 2.8665 2.8665 2.8665 +region box block 0.0 5.0 0.0 5.0 0.0 5.0 +create_box 1 box +Created orthogonal box = (0 0 0) to (14.3325 14.3325 14.3325) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 250 atoms + create_atoms CPU = 0.000627756 secs + +# setting mass, mag. moments, and interactions for bcc iron + +mass 1 55.845 +set group all spin 2.2 -1.0 0.0 0.0 + 250 settings made for spin +velocity all create 100 4928459 rot yes dist gaussian + +pair_style hybrid/overlay eam/alloy spin/exchange 3.5 +pair_coeff * * eam/alloy Fe_Mishin2006.eam.alloy Fe +pair_coeff * * spin/exchange exchange 3.4 0.02726 0.2171 1.841 +neighbor 0.1 bin +neigh_modify every 10 check yes delay 20 + +fix 1 all precession/spin cubic 0.001 0.0005 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 +fix_modify 1 energy yes +fix 2 all langevin/spin 0.0 0.0 21 + +fix 3 all nve/spin lattice yes +timestep 0.0001 + +# compute and output options + +compute out_mag all spin +compute out_pe all pe +compute out_ke all ke +compute out_temp all temp + +variable magx equal c_out_mag[1] +variable magy equal c_out_mag[2] +variable magz equal c_out_mag[3] +variable magnorm equal c_out_mag[4] +variable emag equal c_out_mag[5] +variable tmag equal c_out_mag[6] + +thermo_style custom step time v_magx v_magy v_magz v_magnorm v_tmag v_emag pe etotal +thermo 50 + +compute outsp all property/atom spx spy spz sp fmx fmy fmz +dump 100 all custom 1 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] + +run 2000 +Neighbor list info ... + update every 10 steps, delay 20 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 5.77337 + ghost atom cutoff = 5.77337 + binsize = 2.88668, bins = 5 5 5 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair eam/alloy, perpetual, half/full from (2) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none + (2) pair spin/exchange, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 7.265 | 7.265 | 7.265 Mbytes +Step Time v_magx v_magy v_magz v_magnorm v_tmag v_emag PotEng TotEng + 0 0 -1 0 0 1 0 -55.58269 -1125.5827 -1122.364 + 50 0.005 -1 0 0 1 0 -55.581457 -1125.4635 -1122.364 + 100 0.01 -1 0 0 1 0 -55.577922 -1125.1262 -1122.364 + 150 0.015 -1 0 0 1 0 -55.572562 -1124.6305 -1122.364 + 200 0.02 -1 0 0 1 0 -55.566098 -1124.067 -1122.364 + 250 0.025 -1 0 0 1 0 -55.559384 -1123.5412 -1122.364 + 300 0.03 -1 0 0 1 0 -55.553261 -1123.1491 -1122.364 + 350 0.035 -1 0 0 1 0 -55.548413 -1122.9526 -1122.364 + 400 0.04 -1 0 0 1 0 -55.545248 -1122.9623 -1122.364 + 450 0.045 -1 0 0 1 0 -55.54387 -1123.1395 -1122.364 + 500 0.05 -1 0 0 1 0 -55.544101 -1123.4126 -1122.364 + 550 0.055 -1 0 0 1 0 -55.54558 -1123.7021 -1122.364 + 600 0.06 -1 0 0 1 0 -55.547857 -1123.9414 -1122.364 + 650 0.065 -1 0 0 1 0 -55.550495 -1124.0897 -1122.364 + 700 0.07 -1 0 0 1 0 -55.553127 -1124.136 -1122.364 + 750 0.075 -1 0 0 1 0 -55.555497 -1124.0961 -1122.364 + 800 0.08 -1 0 0 1 0 -55.557466 -1124.0053 -1122.364 + 850 0.085 -1 0 0 1 0 -55.559001 -1123.9069 -1122.364 + 900 0.09 -1 0 0 1 0 -55.560147 -1123.8404 -1122.364 + 950 0.095 -1 0 0 1 0 -55.560992 -1123.8312 -1122.364 + 1000 0.1 -1 0 0 1 0 -55.561635 -1123.8853 -1122.364 + 1050 0.105 -1 0 0 1 0 -55.562156 -1123.9898 -1122.364 + 1100 0.11 -1 0 0 1 0 -55.562594 -1124.1174 -1122.364 + 1150 0.115 -1 0 0 1 0 -55.562944 -1124.2349 -1122.364 + 1200 0.12 -1 0 0 1 0 -55.563163 -1124.3115 -1122.364 + 1250 0.125 -1 0 0 1 0 -55.563193 -1124.3273 -1122.364 + 1300 0.13 -1 0 0 1 0 -55.562982 -1124.2776 -1122.364 + 1350 0.135 -1 0 0 1 0 -55.562513 -1124.1744 -1122.364 + 1400 0.14 -1 0 0 1 0 -55.561812 -1124.0433 -1122.364 + 1450 0.145 -1 0 0 1 0 -55.560956 -1123.9169 -1122.364 + 1500 0.15 -1 0 0 1 0 -55.560057 -1123.8268 -1122.364 + 1550 0.155 -1 0 0 1 0 -55.559235 -1123.7951 -1122.364 + 1600 0.16 -1 0 0 1 0 -55.55859 -1123.8282 -1122.364 + 1650 0.165 -1 0 0 1 0 -55.558174 -1123.9155 -1122.364 + 1700 0.17 -1 0 0 1 0 -55.557974 -1124.0311 -1122.364 + 1750 0.175 -1 0 0 1 0 -55.557913 -1124.1409 -1122.364 + 1800 0.18 -1 0 0 1 0 -55.55788 -1124.212 -1122.364 + 1850 0.185 -1 0 0 1 0 -55.557753 -1124.2208 -1122.364 + 1900 0.19 -1 0 0 1 0 -55.557448 -1124.1596 -1122.364 + 1950 0.195 -1 0 0 1 0 -55.556942 -1124.0384 -1122.364 + 2000 0.2 -1 0 0 1 0 -55.556288 -1123.883 -1122.364 +Loop time of 4.39485 on 4 procs for 2000 steps with 250 atoms + +Performance: 3.932 ns/day, 6.104 hours/ns, 455.078 timesteps/s +98.3% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.64527 | 0.6695 | 0.71114 | 3.3 | 15.23 +Neigh | 0.0032711 | 0.0034365 | 0.0036387 | 0.3 | 0.08 +Comm | 0.14872 | 0.19108 | 0.21485 | 6.1 | 4.35 +Output | 0.40622 | 0.43119 | 0.45149 | 2.5 | 9.81 +Modify | 3.0688 | 3.0921 | 3.1179 | 1.0 | 70.36 +Other | | 0.007548 | | | 0.17 + +Nlocal: 62.5 ave 67 max 57 min +Histogram: 1 0 0 0 0 1 0 1 0 1 +Nghost: 850.5 ave 856 max 847 min +Histogram: 1 0 1 1 0 0 0 0 0 1 +Neighs: 1968.75 ave 2101 max 1792 min +Histogram: 1 0 0 0 0 1 0 1 0 1 +FullNghs: 3937.5 ave 4217 max 3583 min +Histogram: 1 0 0 0 0 1 0 1 0 1 + +Total # of neighbors = 15750 +Ave neighs/atom = 63 +Neighbor list builds = 12 +Dangerous builds = 0 +# min_style spin +# min_modify alpha_damp 1.0 discrete_factor 10 +# minimize 1.0e-16 1.0e-16 10000 10000 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:04 diff --git a/examples/SPIN/nickel/log.11May18.spin.nickel.g++.1 b/examples/SPIN/nickel/log.30Apr19.spin.nickel.g++.1 similarity index 89% rename from examples/SPIN/nickel/log.11May18.spin.nickel.g++.1 rename to examples/SPIN/nickel/log.30Apr19.spin.nickel.g++.1 index 82f54f4e6b..8d7284f5e2 100644 --- a/examples/SPIN/nickel/log.11May18.spin.nickel.g++.1 +++ b/examples/SPIN/nickel/log.30Apr19.spin.nickel.g++.1 @@ -1,7 +1,9 @@ -LAMMPS (11 May 2018) +LAMMPS (30 Apr 2019) + using 1 OpenMP thread(s) per MPI task # fcc nickel in a 3d periodic box clear + using 1 OpenMP thread(s) per MPI task units metal atom_style spin @@ -19,7 +21,7 @@ Created orthogonal box = (0 0 0) to (17.62 17.62 17.62) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 500 atoms - Time spent = 0.000804186 secs + create_atoms CPU = 0.000835896 secs # setting mass, mag. moments, and interactions for cobalt @@ -45,7 +47,7 @@ timestep 0.0001 # compute and output options -compute out_mag all compute/spin +compute out_mag all spin compute out_pe all pe compute out_ke all ke compute out_temp all temp @@ -122,20 +124,20 @@ Step Time v_magnorm v_emag Temp v_tmag TotEng 1900 0.19 0.028733796 -28.785208 228.39889 316.9972 -2218.1018 1950 0.195 0.028733826 -28.9724 228.84666 309.8027 -2218.1018 2000 0.2 0.02873386 -29.175039 228.918 297.88519 -2218.1018 -Loop time of 10.033 on 1 procs for 2000 steps with 500 atoms +Loop time of 15.9256 on 1 procs for 2000 steps with 500 atoms -Performance: 1.722 ns/day, 13.935 hours/ns, 199.342 timesteps/s -99.4% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 1.085 ns/day, 22.119 hours/ns, 125.584 timesteps/s +99.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 3.909 | 3.909 | 3.909 | 0.0 | 38.96 -Neigh | 0.031031 | 0.031031 | 0.031031 | 0.0 | 0.31 -Comm | 0.046559 | 0.046559 | 0.046559 | 0.0 | 0.46 -Output | 2.4087 | 2.4087 | 2.4087 | 0.0 | 24.01 -Modify | 3.625 | 3.625 | 3.625 | 0.0 | 36.13 -Other | | 0.01268 | | | 0.13 +Pair | 5.8677 | 5.8677 | 5.8677 | 0.0 | 36.84 +Neigh | 0.051965 | 0.051965 | 0.051965 | 0.0 | 0.33 +Comm | 0.088829 | 0.088829 | 0.088829 | 0.0 | 0.56 +Output | 4.7019 | 4.7019 | 4.7019 | 0.0 | 29.52 +Modify | 5.199 | 5.199 | 5.199 | 0.0 | 32.65 +Other | | 0.01632 | | | 0.10 Nlocal: 500 ave 500 max 500 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -154,4 +156,4 @@ Dangerous builds = 0 Please see the log.cite file for references relevant to this simulation -Total wall time: 0:00:10 +Total wall time: 0:00:16 diff --git a/examples/SPIN/nickel/log.11May18.spin.nickel.g++.4 b/examples/SPIN/nickel/log.30Apr19.spin.nickel.g++.4 similarity index 89% rename from examples/SPIN/nickel/log.11May18.spin.nickel.g++.4 rename to examples/SPIN/nickel/log.30Apr19.spin.nickel.g++.4 index 373271459f..a186253db3 100644 --- a/examples/SPIN/nickel/log.11May18.spin.nickel.g++.4 +++ b/examples/SPIN/nickel/log.30Apr19.spin.nickel.g++.4 @@ -1,7 +1,9 @@ -LAMMPS (11 May 2018) +LAMMPS (30 Apr 2019) + using 1 OpenMP thread(s) per MPI task # fcc nickel in a 3d periodic box clear + using 1 OpenMP thread(s) per MPI task units metal atom_style spin @@ -19,7 +21,7 @@ Created orthogonal box = (0 0 0) to (17.62 17.62 17.62) 1 by 2 by 2 MPI processor grid create_atoms 1 box Created 500 atoms - Time spent = 0.000523567 secs + create_atoms CPU = 0.000492096 secs # setting mass, mag. moments, and interactions for cobalt @@ -45,7 +47,7 @@ timestep 0.0001 # compute and output options -compute out_mag all compute/spin +compute out_mag all spin compute out_pe all pe compute out_ke all ke compute out_temp all temp @@ -122,20 +124,20 @@ Step Time v_magnorm v_emag Temp v_tmag TotEng 1900 0.19 0.028733864 -27.967999 220.53947 322.9504 -2218.1018 1950 0.195 0.028733863 -28.173041 221.61407 318.63401 -2218.1018 2000 0.2 0.028733853 -28.362177 224.22281 310.55185 -2218.1018 -Loop time of 3.95094 on 4 procs for 2000 steps with 500 atoms +Loop time of 7.69012 on 4 procs for 2000 steps with 500 atoms -Performance: 4.374 ns/day, 5.487 hours/ns, 506.208 timesteps/s -98.1% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 2.247 ns/day, 10.681 hours/ns, 260.074 timesteps/s +98.6% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 1.0289 | 1.0467 | 1.0811 | 2.0 | 26.49 -Neigh | 0.0079527 | 0.0081946 | 0.0084369 | 0.2 | 0.21 -Comm | 0.094456 | 0.13311 | 0.15138 | 6.2 | 3.37 -Output | 0.69702 | 0.71998 | 0.74483 | 2.1 | 18.22 -Modify | 2.0107 | 2.0383 | 2.0598 | 1.3 | 51.59 -Other | | 0.004668 | | | 0.12 +Pair | 1.5623 | 1.5999 | 1.6541 | 2.7 | 20.80 +Neigh | 0.012559 | 0.013043 | 0.013682 | 0.4 | 0.17 +Comm | 0.1843 | 0.24254 | 0.27935 | 7.2 | 3.15 +Output | 1.4749 | 1.5228 | 1.5694 | 2.9 | 19.80 +Modify | 4.2492 | 4.3019 | 4.3507 | 1.8 | 55.94 +Other | | 0.009925 | | | 0.13 Nlocal: 125 ave 132 max 120 min Histogram: 2 0 0 0 0 1 0 0 0 1 @@ -154,4 +156,4 @@ Dangerous builds = 0 Please see the log.cite file for references relevant to this simulation -Total wall time: 0:00:04 +Total wall time: 0:00:07 diff --git a/examples/SPIN/nickel/log.30Apr19.spin.nickel_cubic.g++.1 b/examples/SPIN/nickel/log.30Apr19.spin.nickel_cubic.g++.1 new file mode 100644 index 0000000000..425572dedf --- /dev/null +++ b/examples/SPIN/nickel/log.30Apr19.spin.nickel_cubic.g++.1 @@ -0,0 +1,160 @@ +LAMMPS (30 Apr 2019) + using 1 OpenMP thread(s) per MPI task +# fcc nickel in a 3d periodic box + +clear + using 1 OpenMP thread(s) per MPI task +units metal +atom_style spin + +dimension 3 +boundary p p p + +# necessary for the serial algorithm (sametag) +atom_modify map array + +lattice fcc 3.524 +Lattice spacing in x,y,z = 3.524 3.524 3.524 +region box block 0.0 5.0 0.0 5.0 0.0 5.0 +create_box 1 box +Created orthogonal box = (0 0 0) to (17.62 17.62 17.62) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 500 atoms + create_atoms CPU = 0.00068903 secs + +# setting mass, mag. moments, and interactions for cobalt + +mass 1 58.69 + +set group all spin/random 31 0.63 + 500 settings made for spin/random +#set group all spin 0.63 0.0 0.0 1.0 +velocity all create 100 4928459 rot yes dist gaussian + +pair_style hybrid/overlay eam/alloy spin/exchange 4.0 +pair_coeff * * eam/alloy Ni99.eam.alloy Ni +pair_coeff * * spin/exchange exchange 4.0 0.50 0.2280246862 1.229983475 + +neighbor 0.1 bin +neigh_modify every 10 check yes delay 20 + +fix 1 all precession/spin cubic -0.0001 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 zeeman 0.0 0.0 0.0 1.0 +fix_modify 1 energy yes +fix 2 all langevin/spin 0.0 0.0 21 + +fix 3 all nve/spin lattice yes +timestep 0.0001 + +# compute and output options + +compute out_mag all spin +compute out_pe all pe +compute out_ke all ke +compute out_temp all temp + +variable magz equal c_out_mag[3] +variable magnorm equal c_out_mag[4] +variable emag equal c_out_mag[5] +variable tmag equal c_out_mag[6] + +thermo_style custom step time v_magnorm v_emag temp v_tmag etotal +thermo 50 + +compute outsp all property/atom spx spy spz sp fmx fmy fmz +dump 50 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7] + +run 2000 +Neighbor list info ... + update every 10 steps, delay 20 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 5.90375 + ghost atom cutoff = 5.90375 + binsize = 2.95187, bins = 6 6 6 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair eam/alloy, perpetual, half/full from (2) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none + (2) pair spin/exchange, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 7.384 | 7.384 | 7.384 Mbytes +Step Time v_magnorm v_emag Temp v_tmag TotEng + 0 0 0.028733803 0.455085 100.03408 -8603.706 -2218.0905 + 50 0.005 0.028732021 0.11535308 101.47887 -34407.888 -2218.0904 + 100 0.01 0.0287304 -0.665283 101.73105 6238.4535 -2218.09 + 150 0.015 0.028729403 -1.8105707 99.629794 2452.7607 -2218.0896 + 200 0.02 0.028731067 -3.224763 94.849715 1501.8625 -2218.0895 + 250 0.025 0.028732765 -4.8207784 88.447019 1110.3291 -2218.0895 + 300 0.03 0.028728169 -6.5331538 82.697813 905.2202 -2218.0896 + 350 0.035 0.02871707 -8.3059526 80.122838 772.40218 -2218.0896 + 400 0.04 0.028706605 -10.077613 82.389555 672.72236 -2218.0895 + 450 0.045 0.028701727 -11.78634 89.823176 595.82956 -2218.0894 + 500 0.05 0.028706691 -13.380919 101.39804 536.65866 -2218.0894 + 550 0.055 0.028714065 -14.824128 115.07511 491.25787 -2218.0893 + 600 0.06 0.028713691 -16.093505 128.58093 459.82107 -2218.089 + 650 0.065 0.028713232 -17.181217 140.22137 441.15183 -2218.089 + 700 0.07 0.02871245 -18.113035 149.60156 426.80154 -2218.0889 + 750 0.075 0.028712431 -18.954952 157.56849 413.61924 -2218.0891 + 800 0.08 0.02872489 -19.762756 164.91833 408.49483 -2218.0892 + 850 0.085 0.028733709 -20.538757 171.69348 407.47868 -2218.0894 + 900 0.09 0.028737031 -21.256095 177.71981 400.24086 -2218.0894 + 950 0.095 0.028743446 -21.908156 183.31613 390.46773 -2218.089 + 1000 0.1 0.028751809 -22.516179 189.01672 383.80802 -2218.0888 + 1050 0.105 0.028761625 -23.084057 194.48882 376.54433 -2218.089 + 1100 0.11 0.028768138 -23.565036 198.12295 366.13309 -2218.0891 + 1150 0.115 0.028770301 -23.937136 198.95102 354.82763 -2218.089 + 1200 0.12 0.028771334 -24.273509 198.31348 347.20512 -2218.0891 + 1250 0.125 0.028769662 -24.672789 198.26173 344.02095 -2218.0889 + 1300 0.13 0.028774175 -25.13917 199.48259 337.81596 -2218.0889 + 1350 0.135 0.028795936 -25.594094 201.33509 329.891 -2218.0889 + 1400 0.14 0.028824328 -25.978285 203.4984 328.81092 -2218.0886 + 1450 0.145 0.028846467 -26.299501 206.52931 328.61151 -2218.0886 + 1500 0.15 0.028858261 -26.605847 211.09044 324.29045 -2218.0888 + 1550 0.155 0.028852825 -26.92321 216.70656 317.24339 -2218.0888 + 1600 0.16 0.02885238 -27.232535 221.73117 312.50182 -2218.0888 + 1650 0.165 0.028857985 -27.513725 224.82466 312.32346 -2218.0887 + 1700 0.17 0.028863985 -27.764471 225.85697 312.80779 -2218.0887 + 1750 0.175 0.028868714 -27.983273 225.71411 315.37238 -2218.0888 + 1800 0.18 0.028871144 -28.187572 225.78979 319.44034 -2218.0888 + 1850 0.185 0.028865191 -28.395615 226.7477 321.25107 -2218.0889 + 1900 0.19 0.028855316 -28.597095 227.90237 319.98739 -2218.0889 + 1950 0.195 0.028853072 -28.79277 228.54008 313.04557 -2218.0886 + 2000 0.2 0.028855814 -29.015073 228.8643 300.40018 -2218.0885 +Loop time of 16.5858 on 1 procs for 2000 steps with 500 atoms + +Performance: 1.042 ns/day, 23.036 hours/ns, 120.585 timesteps/s +99.1% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 5.8835 | 5.8835 | 5.8835 | 0.0 | 35.47 +Neigh | 0.05244 | 0.05244 | 0.05244 | 0.0 | 0.32 +Comm | 0.092997 | 0.092997 | 0.092997 | 0.0 | 0.56 +Output | 5.213 | 5.213 | 5.213 | 0.0 | 31.43 +Modify | 5.3275 | 5.3275 | 5.3275 | 0.0 | 32.12 +Other | | 0.01636 | | | 0.10 + +Nlocal: 500 ave 500 max 500 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1956 ave 1956 max 1956 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 19507 ave 19507 max 19507 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 39014 ave 39014 max 39014 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 39014 +Ave neighs/atom = 78.028 +Neighbor list builds = 21 +Dangerous builds = 0 + + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:16 diff --git a/examples/SPIN/nickel/log.30Apr19.spin.nickel_cubic.g++.4 b/examples/SPIN/nickel/log.30Apr19.spin.nickel_cubic.g++.4 new file mode 100644 index 0000000000..fd9ce80533 --- /dev/null +++ b/examples/SPIN/nickel/log.30Apr19.spin.nickel_cubic.g++.4 @@ -0,0 +1,160 @@ +LAMMPS (30 Apr 2019) + using 1 OpenMP thread(s) per MPI task +# fcc nickel in a 3d periodic box + +clear + using 1 OpenMP thread(s) per MPI task +units metal +atom_style spin + +dimension 3 +boundary p p p + +# necessary for the serial algorithm (sametag) +atom_modify map array + +lattice fcc 3.524 +Lattice spacing in x,y,z = 3.524 3.524 3.524 +region box block 0.0 5.0 0.0 5.0 0.0 5.0 +create_box 1 box +Created orthogonal box = (0 0 0) to (17.62 17.62 17.62) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 500 atoms + create_atoms CPU = 0.000639439 secs + +# setting mass, mag. moments, and interactions for cobalt + +mass 1 58.69 + +set group all spin/random 31 0.63 + 500 settings made for spin/random +#set group all spin 0.63 0.0 0.0 1.0 +velocity all create 100 4928459 rot yes dist gaussian + +pair_style hybrid/overlay eam/alloy spin/exchange 4.0 +pair_coeff * * eam/alloy Ni99.eam.alloy Ni +pair_coeff * * spin/exchange exchange 4.0 0.50 0.2280246862 1.229983475 + +neighbor 0.1 bin +neigh_modify every 10 check yes delay 20 + +fix 1 all precession/spin cubic -0.0001 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 zeeman 0.0 0.0 0.0 1.0 +fix_modify 1 energy yes +fix 2 all langevin/spin 0.0 0.0 21 + +fix 3 all nve/spin lattice yes +timestep 0.0001 + +# compute and output options + +compute out_mag all spin +compute out_pe all pe +compute out_ke all ke +compute out_temp all temp + +variable magz equal c_out_mag[3] +variable magnorm equal c_out_mag[4] +variable emag equal c_out_mag[5] +variable tmag equal c_out_mag[6] + +thermo_style custom step time v_magnorm v_emag temp v_tmag etotal +thermo 50 + +compute outsp all property/atom spx spy spz sp fmx fmy fmz +dump 50 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7] + +run 2000 +Neighbor list info ... + update every 10 steps, delay 20 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 5.90375 + ghost atom cutoff = 5.90375 + binsize = 2.95187, bins = 6 6 6 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair eam/alloy, perpetual, half/full from (2) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none + (2) pair spin/exchange, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 7.298 | 7.298 | 7.298 Mbytes +Step Time v_magnorm v_emag Temp v_tmag TotEng + 0 0 0.028733803 0.455085 100.03408 -8603.706 -2218.0905 + 50 0.005 0.028732088 0.2980989 98.74184 -13360.862 -2218.0904 + 100 0.01 0.02873076 -0.32911738 97.074246 12749.405 -2218.09 + 150 0.015 0.028730298 -1.3537059 94.073558 3353.8731 -2218.0897 + 200 0.02 0.028733079 -2.6807428 89.419616 1868.0661 -2218.0895 + 250 0.025 0.028735725 -4.2256641 84.074249 1317.4563 -2218.0893 + 300 0.03 0.028728939 -5.9209085 80.063263 1033.1632 -2218.0893 + 350 0.035 0.028716731 -7.6957087 79.36782 849.1925 -2218.0893 + 400 0.04 0.02871114 -9.4720832 83.055773 718.36408 -2218.0893 + 450 0.045 0.02870879 -11.19254 91.28713 624.04151 -2218.0891 + 500 0.05 0.028708873 -12.832707 103.50343 551.85983 -2218.0892 + 550 0.055 0.028710315 -14.370603 118.16778 497.19527 -2218.0893 + 600 0.06 0.028707016 -15.769641 132.83264 462.57721 -2218.089 + 650 0.065 0.028706727 -17.018362 145.39247 445.40608 -2218.0888 + 700 0.07 0.028710482 -18.137792 154.80131 439.71677 -2218.0889 + 750 0.075 0.028705169 -19.130471 160.53663 437.67621 -2218.0892 + 800 0.08 0.028695336 -19.988452 162.95918 430.42912 -2218.089 + 850 0.085 0.028688393 -20.758389 164.33238 420.42991 -2218.0889 + 900 0.09 0.028684101 -21.521505 167.76167 412.29955 -2218.089 + 950 0.095 0.028684705 -22.314351 174.918 403.31757 -2218.0891 + 1000 0.1 0.028691284 -23.080026 184.60192 391.677 -2218.0893 + 1050 0.105 0.028687846 -23.714845 193.76312 379.81345 -2218.0893 + 1100 0.11 0.028682371 -24.191738 200.43041 372.65414 -2218.0893 + 1150 0.115 0.028684765 -24.569816 204.39323 368.53291 -2218.0891 + 1200 0.12 0.028678139 -24.892093 205.879 364.46365 -2218.0892 + 1250 0.125 0.028669738 -25.160227 205.09197 361.98015 -2218.0893 + 1300 0.13 0.028666626 -25.367813 202.69136 360.10649 -2218.0891 + 1350 0.135 0.028665511 -25.520784 199.79027 359.68033 -2218.0892 + 1400 0.14 0.02866749 -25.655936 197.91217 361.218 -2218.0892 + 1450 0.145 0.028666916 -25.80086 198.1933 361.5167 -2218.0889 + 1500 0.15 0.028660248 -25.953194 200.8243 356.0167 -2218.089 + 1550 0.155 0.028641778 -26.137444 205.80307 349.94961 -2218.0887 + 1600 0.16 0.028626894 -26.393372 212.6879 347.30341 -2218.0888 + 1650 0.165 0.028619835 -26.707923 219.63834 340.80511 -2218.0885 + 1700 0.17 0.028615681 -27.023214 224.25635 329.60947 -2218.0882 + 1750 0.175 0.02861597 -27.301445 225.47908 321.35253 -2218.0884 + 1800 0.18 0.028614544 -27.53764 224.03527 320.92639 -2218.0884 + 1850 0.185 0.02860894 -27.741581 221.74286 323.07034 -2218.0884 + 1900 0.19 0.028604135 -27.943034 220.659 322.60989 -2218.0884 + 1950 0.195 0.028602672 -28.160901 221.85908 318.8957 -2218.0885 + 2000 0.2 0.028597155 -28.365986 224.55298 311.53587 -2218.0886 +Loop time of 7.21663 on 4 procs for 2000 steps with 500 atoms + +Performance: 2.394 ns/day, 10.023 hours/ns, 277.138 timesteps/s +98.1% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 1.6337 | 1.6726 | 1.7259 | 2.7 | 23.18 +Neigh | 0.013023 | 0.01361 | 0.014188 | 0.4 | 0.19 +Comm | 0.19005 | 0.24933 | 0.2905 | 7.5 | 3.45 +Output | 1.4595 | 1.5171 | 1.5725 | 3.4 | 21.02 +Modify | 3.6943 | 3.7537 | 3.8093 | 2.3 | 52.01 +Other | | 0.01025 | | | 0.14 + +Nlocal: 125 ave 132 max 121 min +Histogram: 2 0 0 0 1 0 0 0 0 1 +Nghost: 1099 ave 1103 max 1092 min +Histogram: 1 0 0 0 0 1 0 0 0 2 +Neighs: 4877 ave 5097 max 4747 min +Histogram: 2 0 0 0 1 0 0 0 0 1 +FullNghs: 9754 ave 10298 max 9440 min +Histogram: 2 0 0 0 1 0 0 0 0 1 + +Total # of neighbors = 39016 +Ave neighs/atom = 78.032 +Neighbor list builds = 21 +Dangerous builds = 0 + + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:07