#------------------------------------------------------------------------------- # Stage 2.5: NVT integration for 5 ns with a timestep of 1 fs # Temperature 298.2 K #------------------------------------------------------------------------------- # Fix shake is needed for water in pcff+ fix shaken all shake .0001 20 50000 a 2 b 2 0 = # of size 2 clusters 0 = # of size 3 clusters 0 = # of size 4 clusters 2812 = # of frozen angles find clusters CPU = 0.001 seconds reset_timestep 0 thermo_style custom step v_time press vol v_sysdensity temp ebond eangle edihed eimp evdwl ecoul etail elong pe ke thermo ${Nthermo} thermo 0 fix 1 movable nvt temp 298.2 298.2 100 drag 0.0 fix 2 movable ave/time 1 500000 500000 v_time c_thermo_temp c_thermo_press v_sysvol v_sysdensity v_etotal v_pe v_ke v_evdwl v_coulomb v_sxx v_syy v_szz v_syz v_sxz v_sxy file 2.5_averages.txt off 1 fix 3 movable ave/time 500 1 500 v_time c_thermo_temp c_thermo_press v_sysvol v_sysdensity v_etotal v_pe v_ke v_evdwl v_coulomb v_sxx v_syy v_szz v_syz v_sxz v_sxy file 2.5_instantaneous.txt restart 5000000 2.5.restart dump trj all custom 166666 2.5.Trajectory.xyz id mol type q xs ys zs fix trjE all ave/time 166666 1 166666 v_etotal v_pe v_ke file 2.5.energies.txt dump sci all custom 500000 2.5.xyz id mol type q xs ys zs group rdfgroup_4 union subset_Li subset_Li 7 atoms in group rdfgroup_4 compute rdf_4 rdfgroup_4 rdf 100 4 4 fix rdf_4 rdfgroup_4 ave/time 1 500000 500000 c_rdf_4[*] file 2.5_PairCorrelation_all_4.out mode vector group rdfgroup_5 union subset_Li subset_Na 63 atoms in group rdfgroup_5 compute rdf_5 rdfgroup_5 rdf 100 4 6 fix rdf_5 rdfgroup_5 ave/time 1 500000 500000 c_rdf_5[*] file 2.5_PairCorrelation_all_5.out mode vector group rdfgroup_6 union subset_Li subset_K 47 atoms in group rdfgroup_6 compute rdf_6 rdfgroup_6 rdf 100 4 3 fix rdf_6 rdfgroup_6 ave/time 1 500000 500000 c_rdf_6[*] file 2.5_PairCorrelation_all_6.out mode vector group rdfgroup_7 union subset_Li subset_Mg 158 atoms in group rdfgroup_7 compute rdf_7 rdfgroup_7 rdf 100 4 5 fix rdf_7 rdfgroup_7 ave/time 1 500000 500000 c_rdf_7[*] file 2.5_PairCorrelation_all_7.out mode vector group rdfgroup_8 union subset_Li subset_Cl 350 atoms in group rdfgroup_8 compute rdf_8 rdfgroup_8 rdf 100 4 1 fix rdf_8 rdfgroup_8 ave/time 1 500000 500000 c_rdf_8[*] file 2.5_PairCorrelation_all_8.out mode vector group rdfgroup_9 union subset_Li subset_S(SO4) 38 atoms in group rdfgroup_9 compute rdf_9 rdfgroup_9 rdf 100 4 9 fix rdf_9 rdfgroup_9 ave/time 1 500000 500000 c_rdf_9[*] file 2.5_PairCorrelation_all_9.out mode vector group rdfgroup_10 union subset_Li subset_O(H2O) 2819 atoms in group rdfgroup_10 compute rdf_10 rdfgroup_10 rdf 100 4 7 fix rdf_10 rdfgroup_10 ave/time 1 500000 500000 c_rdf_10[*] file 2.5_PairCorrelation_all_10.out mode vector group rdfgroup_11 union subset_Na subset_Na 56 atoms in group rdfgroup_11 compute rdf_11 rdfgroup_11 rdf 100 6 6 fix rdf_11 rdfgroup_11 ave/time 1 500000 500000 c_rdf_11[*] file 2.5_PairCorrelation_all_11.out mode vector group rdfgroup_12 union subset_Na subset_K 96 atoms in group rdfgroup_12 compute rdf_12 rdfgroup_12 rdf 100 6 3 fix rdf_12 rdfgroup_12 ave/time 1 500000 500000 c_rdf_12[*] file 2.5_PairCorrelation_all_12.out mode vector group rdfgroup_13 union subset_Na subset_Mg 207 atoms in group rdfgroup_13 compute rdf_13 rdfgroup_13 rdf 100 6 5 fix rdf_13 rdfgroup_13 ave/time 1 500000 500000 c_rdf_13[*] file 2.5_PairCorrelation_all_13.out mode vector group rdfgroup_14 union subset_Na subset_Cl 399 atoms in group rdfgroup_14 compute rdf_14 rdfgroup_14 rdf 100 6 1 fix rdf_14 rdfgroup_14 ave/time 1 500000 500000 c_rdf_14[*] file 2.5_PairCorrelation_all_14.out mode vector group rdfgroup_15 union subset_Na subset_S(SO4) 87 atoms in group rdfgroup_15 compute rdf_15 rdfgroup_15 rdf 100 6 9 fix rdf_15 rdfgroup_15 ave/time 1 500000 500000 c_rdf_15[*] file 2.5_PairCorrelation_all_15.out mode vector group rdfgroup_16 union subset_Na subset_O(H2O) 2868 atoms in group rdfgroup_16 compute rdf_16 rdfgroup_16 rdf 100 6 7 fix rdf_16 rdfgroup_16 ave/time 1 500000 500000 c_rdf_16[*] file 2.5_PairCorrelation_all_16.out mode vector group rdfgroup_17 union subset_K subset_K 40 atoms in group rdfgroup_17 compute rdf_17 rdfgroup_17 rdf 100 3 3 fix rdf_17 rdfgroup_17 ave/time 1 500000 500000 c_rdf_17[*] file 2.5_PairCorrelation_all_17.out mode vector group rdfgroup_18 union subset_K subset_Mg 191 atoms in group rdfgroup_18 compute rdf_18 rdfgroup_18 rdf 100 3 5 fix rdf_18 rdfgroup_18 ave/time 1 500000 500000 c_rdf_18[*] file 2.5_PairCorrelation_all_18.out mode vector group rdfgroup_19 union subset_K subset_Cl 383 atoms in group rdfgroup_19 compute rdf_19 rdfgroup_19 rdf 100 3 1 fix rdf_19 rdfgroup_19 ave/time 1 500000 500000 c_rdf_19[*] file 2.5_PairCorrelation_all_19.out mode vector group rdfgroup_20 union subset_K subset_S(SO4) 71 atoms in group rdfgroup_20 compute rdf_20 rdfgroup_20 rdf 100 3 9 fix rdf_20 rdfgroup_20 ave/time 1 500000 500000 c_rdf_20[*] file 2.5_PairCorrelation_all_20.out mode vector group rdfgroup_21 union subset_K subset_O(SO4) 164 atoms in group rdfgroup_21 compute rdf_21 rdfgroup_21 rdf 100 3 8 fix rdf_21 rdfgroup_21 ave/time 1 500000 500000 c_rdf_21[*] file 2.5_PairCorrelation_all_21.out mode vector group rdfgroup_22 union subset_Mg subset_Mg 151 atoms in group rdfgroup_22 compute rdf_22 rdfgroup_22 rdf 100 5 5 fix rdf_22 rdfgroup_22 ave/time 1 500000 500000 c_rdf_22[*] file 2.5_PairCorrelation_all_22.out mode vector group rdfgroup_23 union subset_Mg subset_Cl 494 atoms in group rdfgroup_23 compute rdf_23 rdfgroup_23 rdf 100 5 1 fix rdf_23 rdfgroup_23 ave/time 1 500000 500000 c_rdf_23[*] file 2.5_PairCorrelation_all_23.out mode vector group rdfgroup_24 union subset_Mg subset_S(SO4) ERROR: Too many groups (../group.cpp:159) Last command: group rdfgroup_24 union subset_Mg subset_S(SO4)