compute PE all pe/atom compute KE all ke/atom variable CX atom (vx[]*(c_KE[]+c_PE[])) compute Jcx all reduce sum v_CX variable CY atom (vy[]*(c_KE[]+c_PE[])) compute Jcy all reduce sum v_CY variable CZ atom (vz[]*(c_KE[]+c_PE[])) compute Jcz all reduce sum v_CZ compute SA all stress/atom virial # J_x = S_xx*V_x + S_xy*V_y + S_xz*V_z variable VX atom -(c_SA[][1]*vx[]+c_SA[][4]*vy[]+c_SA[][5]*vz[])/1.6021765e6 compute Jvx all reduce sum v_VX # J_y = S_yx*V_x + S_yy*V_y + S_yz*V_z, yx=xy variable VY atom -(c_SA[][4]*vx[]+c_SA[][2]*vy[]+c_SA[][6]*vz[])/1.6021765e6 compute Jvy all reduce sum v_VY # J_z = S_zx*V_x + S_zy*V_y + S_zz*V_z, yx=xy variable VZ atom -(c_SA[][5]*vx[]+c_SA[][6]*vy[]+c_SA[][3]*vz[])/1.6021765e6 compute Jvz all reduce sum v_VZ variable Jx equal (c_Jcx+c_Jvx) variable Jy equal (c_Jcy+c_Jvy) variable Jz equal (c_Jcz+c_Jvz) thermo_style custom step temp press etotal pe c_flux[1] c_flux[2] c_flux[3] v_Jx v_Jy v_Jz vol restart 1000 rstrt_1 rstrt_2 run 20 Memory usage per processor = 2.91661 Mbytes Step Temp Press TotEng PotEng flux[1] flux[2] flux[3] Jx Jy Jz Volume 0 40.797567 -100.90087 -63.724713 -68.275743 -1.2503741 0.35527064 -2.0326868 -1.2503741 0.35527064 -2.0326868 33823.124 1 40.860126 -102.07204 -63.724594 -68.282602 -1.2789893 0.32576403 -2.0379642 -1.267529 0.35131522 -2.0140116 33823.124 2 40.928747 -103.40437 -63.724594 -68.290258 -1.2958122 0.32209609 -2.0182231 -1.284414 0.34793316 -1.9940625 33823.124 3 41.003351 -104.87917 -63.724528 -68.298514 -1.3115363 0.318944 -1.9981188 -1.300198 0.34505271 -1.9737588 33823.124 4 41.083841 -106.50637 -63.724516 -68.30748 -1.3272088 0.31663561 -1.9776122 -1.3159291 0.34300364 -1.9530632 33823.124 5 41.170105 -108.25633 -63.724264 -68.316851 -1.3420114 0.31536598 -1.9562788 -1.3307894 0.34198112 -1.9315504 33823.124 6 41.262013 -110.17095 -63.724238 -68.327078 -1.3559678 0.31445332 -1.9348887 -1.3448035 0.34130117 -1.9099922 33823.124 7 41.359418 -112.23746 -63.724332 -68.338038 -1.368666 0.31443395 -1.9132232 -1.3575599 0.34150006 -1.8881714 33823.124 8 41.462159 -114.43132 -63.72432 -68.349487 -1.3810299 0.31533458 -1.8913422 -1.3699849 0.3426042 -1.8661472 33823.124 9 41.570059 -116.75291 -63.724242 -68.361444 -1.3921442 0.31724626 -1.868961 -1.3811609 0.3447013 -1.8436357 33823.124 10 41.682931 -119.21994 -63.724323 -68.374117 -1.4026421 0.32010596 -1.8466146 -1.3917255 0.34773138 -1.8211725 33823.124 11 41.800576 -121.80815 -63.724351 -68.387269 -1.4117068 0.32347489 -1.8244439 -1.4008641 0.35125366 -1.7989021 33823.124 12 41.922783 -124.50561 -63.724246 -68.400796 -1.4204567 0.32804309 -1.8018919 -1.409695 0.35596012 -1.7762635 33823.124 13 42.049332 -127.3254 -63.724195 -68.414861 -1.4277774 0.33299141 -1.7798566 -1.4171044 0.36103093 -1.7541563 33823.124 14 42.179993 -130.25378 -63.724103 -68.429345 -1.434331 0.33878812 -1.758056 -1.4237546 0.36693358 -1.7323006 33823.124 15 42.314531 -133.3135 -63.724265 -68.444515 -1.4401667 0.34528817 -1.7362805 -1.429698 0.37352221 -1.7104839 33823.124 16 42.452705 -136.4652 -63.72432 -68.459983 -1.4447715 0.35301109 -1.7151615 -1.4344199 0.38131772 -1.6893421 33823.124 17 42.594264 -139.7098 -63.724335 -68.475789 -1.4482835 0.36165037 -1.694521 -1.438063 0.39001326 -1.6686969 33823.124 18 42.738958 -143.03415 -63.72423 -68.491825 -1.4508619 0.37116693 -1.6742263 -1.4407843 0.39956892 -1.6484166 33823.124 19 42.886529 -146.45657 -63.724259 -68.508315 -1.4523688 0.38075919 -1.6546229 -1.4424448 0.40918585 -1.6288432 33823.124 20 43.036724 -149.94988 -63.724194 -68.525005 -1.4530213 0.39214228 -1.6359916 -1.4432658 0.42057912 -1.6102562 33823.124 Loop time of 0.355238 on 1 procs for 20 steps with 864 atoms Pair time (%) = 0.20072 (56.5029) Neigh time (%) = 0 (0) Comm time (%) = 0.00330234 (0.929612) Outpt time (%) = 0.150002 (42.2257) Other time (%) = 0.00121427 (0.341818) Nlocal: 864 ave 864 max 864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5219 ave 5219 max 5219 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 155751 ave 155751 max 155751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 155751 Ave neighs/atom = 180.267 Neighbor list builds = 0 Dangerous builds = 0