Loading examples/snap/in.snap.compute +5 −5 Original line number Diff line number Diff line Loading @@ -70,7 +70,7 @@ compute bsum2 snapgroup2 reduce sum c_b[*] # fix bsum2 all ave/time 1 1 1 c_bsum2 file bsum2.dat mode vector compute vbsum all reduce sum c_vb[*] # fix vbsum all ave/time 1 1 1 c_vbsum file vbsum.dat mode vector variable db_2_30 equal c_db[2][30] variable db_2_25 equal c_db[2][25] # set up compute snap generating global array Loading @@ -82,14 +82,14 @@ thermo 100 # test output: 1: total potential energy # 2: xy component of stress tensor # 3: Sum(B_{000}^i, all i of type 2) # 4: xy component of Sum(Sum(r_j*dB_{222}^i/dR[j]), all i of type 2), all j) # 5: z component of -Sum(d(B_{222}^i)/dR[2]), all i of type 2) # 4: xz component of Sum(Sum(r_j*dB_{222}^i/dR[j]), all i of type 2), all j) # 5: y component of -Sum(d(B_{222}^i)/dR[2]), all i of type 2) # # followed by 5 counterparts from compute snap thermo_style custom & pe pxy c_bsum2[1] c_vbsum[60] v_db_2_30 & c_snap[1][11] c_snap[13][11] c_snap[1][6] c_snap[13][10] c_snap[7][10] pe pxy c_bsum2[1] c_vbsum[55] v_db_2_25 & c_snap[1][11] c_snap[13][11] c_snap[1][6] c_snap[12][10] c_snap[6][10] thermo_modify norm no # dump mydump_db all custom 1000 dump_db id c_db[*] Loading examples/snap/in.snap.compute.quadratic +5 −5 Original line number Diff line number Diff line Loading @@ -70,7 +70,7 @@ compute bsum2 snapgroup2 reduce sum c_b[*] # fix bsum2 all ave/time 1 1 1 c_bsum2 file bsum2.dat mode vector compute vbsum all reduce sum c_vb[*] # fix vbsum all ave/time 1 1 1 c_vbsum file vbsum.dat mode vector variable db_2_120 equal c_db[2][120] variable db_2_100 equal c_db[2][100] # set up compute snap generating global array Loading @@ -80,16 +80,16 @@ fix snap all ave/time 1 1 1 c_snap[*] file compute.snap.dat mode vector thermo 100 # test output: 1: total potential energy # 2: xy component of stress tensor # 2: xz component of stress tensor # 3: Sum(0.5*(B_{222}^i)^2, all i of type 2) # 4: xy component of Sum(Sum(r_j*(0.5*(dB_{222}^i)^2/dR[j]), all i of type 2), all j) # 5: z component of -Sum(d(0.5*(B_{222}^i)^2/dR[2]), all i of type 2) # 5: y component of -Sum(d(0.5*(B_{222}^i)^2/dR[2]), all i of type 2) # # followed by 5 counterparts from compute snap thermo_style custom & pe pxy c_bsum2[20] c_vbsum[240] v_db_2_120 & c_snap[1][41] c_snap[13][41] c_snap[1][40] c_snap[13][40] c_snap[7][40] pe pxy c_bsum2[20] c_vbsum[220] v_db_2_100 & c_snap[1][41] c_snap[13][41] c_snap[1][40] c_snap[12][40] c_snap[6][40] thermo_modify norm no # dump mydump_db all custom 1000 dump_db id c_db[*] Loading Loading
examples/snap/in.snap.compute +5 −5 Original line number Diff line number Diff line Loading @@ -70,7 +70,7 @@ compute bsum2 snapgroup2 reduce sum c_b[*] # fix bsum2 all ave/time 1 1 1 c_bsum2 file bsum2.dat mode vector compute vbsum all reduce sum c_vb[*] # fix vbsum all ave/time 1 1 1 c_vbsum file vbsum.dat mode vector variable db_2_30 equal c_db[2][30] variable db_2_25 equal c_db[2][25] # set up compute snap generating global array Loading @@ -82,14 +82,14 @@ thermo 100 # test output: 1: total potential energy # 2: xy component of stress tensor # 3: Sum(B_{000}^i, all i of type 2) # 4: xy component of Sum(Sum(r_j*dB_{222}^i/dR[j]), all i of type 2), all j) # 5: z component of -Sum(d(B_{222}^i)/dR[2]), all i of type 2) # 4: xz component of Sum(Sum(r_j*dB_{222}^i/dR[j]), all i of type 2), all j) # 5: y component of -Sum(d(B_{222}^i)/dR[2]), all i of type 2) # # followed by 5 counterparts from compute snap thermo_style custom & pe pxy c_bsum2[1] c_vbsum[60] v_db_2_30 & c_snap[1][11] c_snap[13][11] c_snap[1][6] c_snap[13][10] c_snap[7][10] pe pxy c_bsum2[1] c_vbsum[55] v_db_2_25 & c_snap[1][11] c_snap[13][11] c_snap[1][6] c_snap[12][10] c_snap[6][10] thermo_modify norm no # dump mydump_db all custom 1000 dump_db id c_db[*] Loading
examples/snap/in.snap.compute.quadratic +5 −5 Original line number Diff line number Diff line Loading @@ -70,7 +70,7 @@ compute bsum2 snapgroup2 reduce sum c_b[*] # fix bsum2 all ave/time 1 1 1 c_bsum2 file bsum2.dat mode vector compute vbsum all reduce sum c_vb[*] # fix vbsum all ave/time 1 1 1 c_vbsum file vbsum.dat mode vector variable db_2_120 equal c_db[2][120] variable db_2_100 equal c_db[2][100] # set up compute snap generating global array Loading @@ -80,16 +80,16 @@ fix snap all ave/time 1 1 1 c_snap[*] file compute.snap.dat mode vector thermo 100 # test output: 1: total potential energy # 2: xy component of stress tensor # 2: xz component of stress tensor # 3: Sum(0.5*(B_{222}^i)^2, all i of type 2) # 4: xy component of Sum(Sum(r_j*(0.5*(dB_{222}^i)^2/dR[j]), all i of type 2), all j) # 5: z component of -Sum(d(0.5*(B_{222}^i)^2/dR[2]), all i of type 2) # 5: y component of -Sum(d(0.5*(B_{222}^i)^2/dR[2]), all i of type 2) # # followed by 5 counterparts from compute snap thermo_style custom & pe pxy c_bsum2[20] c_vbsum[240] v_db_2_120 & c_snap[1][41] c_snap[13][41] c_snap[1][40] c_snap[13][40] c_snap[7][40] pe pxy c_bsum2[20] c_vbsum[220] v_db_2_100 & c_snap[1][41] c_snap[13][41] c_snap[1][40] c_snap[12][40] c_snap[6][40] thermo_modify norm no # dump mydump_db all custom 1000 dump_db id c_db[*] Loading
