# Initialize model boundary p p p kim init ${model} metal unit_conversion_mode kim init Sim_LAMMPS_IFF_PCFF_HeinzMishraLinEmami_2015Ver1v5_FccmetalsMineralsSolventsPolymers__SM_039297821658_001 metal unit_conversion_mode #=== KIM is looking for 'Portable Models' in these directories === # 1: . # 2: /scratch.global/bwaters/jobs/bwaters/job-73e92f85-1fdb-4bad-95b3-bc2be82f886a-007-15a6fe92-a110-41f3-a2d1-7d0103c6de6a/TE_386531012571_000-and-SM_039297821658_001-1709929933/staged_job_files/repository/mo # 3: /home/tadmor/bwaters/.kim-api/2.3.0+GNU.GNU.GNU.2024-03-08-19-40-46/portable-models-dir # 4: /usr/local/lib/kim-api/portable-models #=== KIM is looking for 'Simulator Models' in these directories === # 1: . # 2: /scratch.global/bwaters/jobs/bwaters/job-73e92f85-1fdb-4bad-95b3-bc2be82f886a-007-15a6fe92-a110-41f3-a2d1-7d0103c6de6a/TE_386531012571_000-and-SM_039297821658_001-1709929933/staged_job_files/repository/sm # 3: /home/tadmor/bwaters/.kim-api/2.3.0+GNU.GNU.GNU.2024-03-08-19-40-46/simulator-models-dir # 4: /usr/local/lib/kim-api/simulator-models #=== BEGIN kim init ========================================== # Using KIM Simulator Model : Sim_LAMMPS_IFF_PCFF_HeinzMishraLinEmami_2015Ver1v5_FccmetalsMineralsSolventsPolymers__SM_039297821658_001 # For Simulator : LAMMPS 28 Mar 2023 - Update 1 # Running on : LAMMPS 2 Aug 2023 # # Conversion factors from metal to real: variable _u_mass internal 1.000000000000e+00 variable _u_distance internal 1.000000000000e+00 variable _u_time internal 1.000000000000e+03 variable _u_energy internal 2.306054801207e+01 variable _u_velocity internal 1.000000000000e-03 variable _u_force internal 2.306054801207e+01 variable _u_torque internal 2.306054801207e+01 variable _u_temperature internal 1.000000000000e+00 variable _u_pressure internal 9.869232667160e-01 variable _u_viscosity internal 1.000000000000e+00 variable _u_charge internal 1.000000000000e+00 variable _u_dipole internal 1.000000000000e+00 variable _u_efield internal 1.000000000000e+00 variable _u_density internal 1.000000000000e+00 # units real neighbor 2.0 bin # Angstroms timestep 1.0 # femtoseconds atom_style full neigh_modify one 4000 #=== END kim init ============================================ # Read and set up geometry, topology and model print "==============================================================" ============================================================== print "Input datafile = ${datafile}" Input datafile = input0.dat print "==============================================================" ============================================================== read_data ${datafile} read_data input0.dat Reading data file ... orthogonal box = (-7.6315 -7.6315 -7.6315) to (7.6315 7.6315 7.6315) 1 by 1 by 1 MPI processor grid reading atom labelmap ... reading bond labelmap ... reading angle labelmap ... reading dihedral labelmap ... reading atoms ... 264 atoms scanning bonds ... 4 = max bonds/atom scanning angles ... 6 = max angles/atom scanning dihedrals ... 6 = max dihedrals/atom reading bonds ... 192 bonds reading angles ... 336 angles reading dihedrals ... 288 dihedrals Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 0 0 special bond factors coul: 0 0 0 4 = max # of 1-2 neighbors 6 = max # of 1-3 neighbors 8 = max # of 1-4 neighbors 12 = max # of special neighbors special bonds CPU = 0.000 seconds read_data CPU = 0.015 seconds change_box all triclinic Changing box ... triclinic box = (-7.6315 -7.6315 -7.6315) to (7.6315 7.6315 7.6315) with tilt (0 0 0) kim interactions fixed_types #=== BEGIN kim interactions ================================== variable kim_update equal 0 variable kim_periodic equal 1 bond_style class2 angle_style class2 dihedral_style class2 improper_style class2 variable sm_qflag atom q*q>0 group sm_charged variable sm_qflag 264 atoms in group sm_charged if $(count(sm_charged))==0 then "pair_style lj/class2 12" "special_bonds lj 0 0 1" elif ${kim_periodic}!=0 "pair_style lj/class2/coul/long 12" "kspace_style pppm 1.0e-6" else "pair_style lj/class2/coul/cut 12 $(((lx+xy+xz)^2+(ly+yz)^2+(lz)^2)^(1/2))" if 264==0 then "pair_style lj/class2 12" "special_bonds lj 0 0 1" elif ${kim_periodic}!=0 "pair_style lj/class2/coul/long 12" "kspace_style pppm 1.0e-6" else "pair_style lj/class2/coul/cut 12 $(((lx+xy+xz)^2+(ly+yz)^2+(lz)^2)^(1/2))" if 264==0 then "pair_style lj/class2 12" "special_bonds lj 0 0 1" elif 1!=0 "pair_style lj/class2/coul/long 12" "kspace_style pppm 1.0e-6" else "pair_style lj/class2/coul/cut 12 $(((lx+xy+xz)^2+(ly+yz)^2+(lz)^2)^(1/2))" pair_style lj/class2/coul/long 12 kspace_style pppm 1.0e-6 if $(count(sm_charged))>0 then "special_bonds lj/coul 0 0 1" if 264>0 then "special_bonds lj/coul 0 0 1" special_bonds lj/coul 0 0 1 Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 0 1 special bond factors coul: 0 0 1 4 = max # of 1-2 neighbors 6 = max # of 1-3 neighbors 12 = max # of special neighbors special bonds CPU = 0.000 seconds if (${kim_periodic}==2)&&($(count(sm_charged))>0) then "kspace_modify slab 3.0" if (1==2)&&($(count(sm_charged))>0) then "kspace_modify slab 3.0" if (1==2)&&(264>0) then "kspace_modify slab 3.0" pair_modify mix sixthpower include /tmp/kim-shared-library-parameter-file-directory-XXXXXXBHRjUk/iff.lammps if """ $(is_typelabel(atom,ay1)) """ then """ mass ay1 26.981530 """ """ pair_coeff ay1 ay1 0.0350000000 4.5000000000 """ if """ $(is_typelabel(atom,ay2)) """ then """ mass ay2 26.981530 """ """ pair_coeff ay2 ay2 0.0350000000 4.5000000000 """ if """ $(is_typelabel(atom,sy1)) """ then """ mass sy1 28.086000 """ """ pair_coeff sy1 sy1 0.0350000000 4.2000000000 """ if """ $(is_typelabel(atom,sy2)) """ then """ mass sy2 28.086000 """ """ pair_coeff sy2 sy2 0.0350000000 4.2000000000 """ if """ $(is_typelabel(atom,oy7)) """ then """ mass oy7 15.999400 """ """ pair_coeff oy7 oy7 0.0150000000 3.8000000000 """ if """ $(is_typelabel(atom,oy8)) """ then """ mass oy8 15.999400 """ """ pair_coeff oy8 oy8 0.0150000000 3.8000000000 """ if """ $(is_typelabel(atom,oy1)) """ then """ mass oy1 15.999400 """ """ pair_coeff oy1 oy1 0.0150000000 3.8000000000 """ if """ $(is_typelabel(atom,oy2)) """ then """ mass oy2 15.999400 """ """ pair_coeff oy2 oy2 0.0150000000 3.8000000000 """ if """ $(is_typelabel(atom,oy3)) """ then """ mass oy3 15.999400 """ """ pair_coeff oy3 oy3 0.0150000000 3.8000000000 """ if """ $(is_typelabel(atom,oy9)) """ then """ mass oy9 15.999400 """ """ pair_coeff oy9 oy9 0.0150000000 3.8000000000 """ if """ $(is_typelabel(atom,oy5)) """ then """ mass oy5 15.999400 """ """ pair_coeff oy5 oy5 0.0150000000 3.8000000000 """ if """ $(is_typelabel(atom,oy4)) """ then """ mass oy4 15.999400 """ """ pair_coeff oy4 oy4 0.0150000000 3.8000000000 """ if """ $(is_typelabel(atom,oy6)) """ then """ mass oy6 15.999400 """ """ pair_coeff oy6 oy6 0.0150000000 3.8000000000 """ if """ $(is_typelabel(atom,hoy)) """ then """ mass hoy 1.008000 """ """ pair_coeff hoy hoy 0.0130000000 1.0980000000 """ if """ $(is_typelabel(atom,hok)) """ then """ mass hok 1.008000 """ """ pair_coeff hok hok 0.0130000000 1.0980000000 """ if """ $(is_typelabel(atom,oc24)) """ then """ mass oc24 15.999400 """ """ pair_coeff oc24 oc24 0.1200000000 3.6000000000 """ if """ $(is_typelabel(atom,k+)) """ then """ mass k+ 39.098300 """ """ pair_coeff k+ k+ 0.2000000000 4.1000000000 """ if """ $(is_typelabel(atom,oap1)) """ then """ mass oap1 15.999400 """ """ pair_coeff oap1 oap1 0.0550000000 3.5000000000 """ if """ $(is_typelabel(atom,pap)) """ then """ mass pap 30.973800 """ """ pair_coeff pap pap 0.2500000000 4.5000000000 """ if """ $(is_typelabel(atom,na+)) """ then """ mass na+ 22.989770 """ """ pair_coeff na+ na+ 0.0800000000 3.3000000000 """ if """ $(is_typelabel(atom,hop)) """ then """ mass hop 1.008000 """ """ pair_coeff hop hop 0.0130000000 1.0980000000 """ if """ $(is_typelabel(atom,oc11)) """ then """ mass oc11 15.999400 """ """ pair_coeff oc11 oc11 0.0800000000 3.4000000000 """ if """ $(is_typelabel(atom,s_m)) """ then """ mass s_m 32.064000 """ """ pair_coeff s_m s_m 0.2500000000 4.3000000000 """ if """ $(is_typelabel(atom,oc15)) """ then """ mass oc15 15.999400 """ """ pair_coeff oc15 oc15 0.0400000000 3.5000000000 """ if """ $(is_typelabel(atom,o*)) """ then """ mass o* 15.999400 """ """ pair_coeff o* o* 0.2600000000 3.6100000000 """ if """ $(is_typelabel(atom,ca+t)) """ then """ mass ca+t 40.080000 """ """ pair_coeff ca+t ca+t 0.2400000000 3.7000000000 """ if """ $(is_typelabel(atom,sc2)) """ then """ mass sc2 28.086000 """ """ pair_coeff sc2 sc2 0.0800000000 4.2000000000 """ if """ $(is_typelabel(atom,sc3)) """ then """ mass sc3 28.086000 """ """ pair_coeff sc3 sc3 0.0800000000 4.2000000000 """ if """ $(is_typelabel(atom,oc12)) """ then """ mass oc12 15.999400 """ """ pair_coeff oc12 oc12 0.0900000000 3.6500000000 """ if """ $(is_typelabel(atom,oc13)) """ then """ mass oc13 15.999400 """ """ pair_coeff oc13 oc13 0.0500000000 3.6500000000 """ if """ $(is_typelabel(atom,h*)) """ then """ mass h* 1.007970 """ """ pair_coeff h* h* 0.0130000000 1.0980000000 """ if """ $(is_typelabel(atom,oc14)) """ then """ mass oc14 15.999400 """ """ pair_coeff oc14 oc14 0.0500000000 3.6500000000 """ if """ $(is_typelabel(atom,ac3)) """ then """ mass ac3 26.981530 """ """ pair_coeff ac3 ac3 0.0350000000 4.7000000000 """ if """ $(is_typelabel(atom,ca+m)) """ then """ mass ca+m 40.080000 """ """ pair_coeff ca+m ca+m 0.2400000000 3.6500000000 """ if """ $(is_typelabel(atom,oc21)) """ then """ mass oc21 15.999400 """ """ pair_coeff oc21 oc21 0.0400000000 3.5000000000 """ if """ $(is_typelabel(atom,oc18)) """ then """ mass oc18 15.999400 """ """ pair_coeff oc18 oc18 0.0400000000 3.5000000000 """ if """ $(is_typelabel(atom,oc16)) """ then """ mass oc16 15.999400 """ """ pair_coeff oc16 oc16 0.0400000000 3.5000000000 """ if """ $(is_typelabel(atom,oc20)) """ then """ mass oc20 15.999400 """ """ pair_coeff oc20 oc20 0.0400000000 3.5000000000 """ if """ $(is_typelabel(atom,ca+g)) """ then """ mass ca+g 40.080000 """ """ pair_coeff ca+g ca+g 0.2400000000 3.6000000000 """ if """ $(is_typelabel(atom,oc19)) """ then """ mass oc19 15.999400 """ """ pair_coeff oc19 oc19 0.0400000000 3.5000000000 """ if """ $(is_typelabel(atom,oc17)) """ then """ mass oc17 15.999400 """ """ pair_coeff oc17 oc17 0.0400000000 3.5000000000 """ if """ $(is_typelabel(atom,s')) """ then """ mass s' 32.064000 """ """ pair_coeff s' s' 0.2500000000 4.0270000000 """ if """ $(is_typelabel(atom,oc22)) """ then """ mass oc22 15.999400 """ """ pair_coeff oc22 oc22 0.1200000000 3.7000000000 """ if """ $(is_typelabel(atom,ca+h)) """ then """ mass ca+h 40.080000 """ """ pair_coeff ca+h ca+h 0.2400000000 3.5500000000 """ if """ $(is_typelabel(atom,ac2)) """ then """ mass ac2 26.981530 """ """ pair_coeff ac2 ac2 0.0350000000 4.3000000000 """ if """ $(is_typelabel(atom,ca+e)) """ then """ mass ca+e 40.080000 """ """ pair_coeff ca+e ca+e 0.2400000000 3.6500000000 """ if """ $(is_typelabel(atom,oc10)) """ then """ mass oc10 15.999400 """ """ pair_coeff oc10 oc10 0.1200000000 3.6000000000 """ if """ $(is_typelabel(atom,oc7)) """ then """ mass oc7 15.999400 """ """ pair_coeff oc7 oc7 0.1200000000 3.6000000000 """ if """ $(is_typelabel(atom,hoc)) """ then """ mass hoc 1.007970 """ """ pair_coeff hoc hoc 0.0130000000 1.0980000000 """ if """ $(is_typelabel(atom,oc9)) """ then """ mass oc9 15.999400 """ """ pair_coeff oc9 oc9 0.1200000000 3.6000000000 """ if """ $(is_typelabel(atom,oc6)) """ then """ mass oc6 15.999400 """ """ pair_coeff oc6 oc6 0.1200000000 3.6000000000 """ if """ $(is_typelabel(atom,sc4)) """ then """ mass sc4 28.086000 """ """ pair_coeff sc4 sc4 0.0800000000 4.2000000000 """ if """ $(is_typelabel(atom,oc8)) """ then """ mass oc8 15.999400 """ """ pair_coeff oc8 oc8 0.1200000000 3.6000000000 """ if """ $(is_typelabel(atom,oc5)) """ then """ mass oc5 15.999400 """ """ pair_coeff oc5 oc5 0.1200000000 3.6000000000 """ if """ $(is_typelabel(atom,oap2)) """ then """ mass oap2 15.999400 """ """ pair_coeff oap2 oap2 0.0800000000 3.8000000000 """ if """ $(is_typelabel(atom,ca++)) """ then """ mass ca++ 40.080000 """ """ pair_coeff ca++ ca++ 0.2400000000 3.7000000000 """ if """ $(is_typelabel(atom,sc1)) """ then """ mass sc1 28.086000 """ """ pair_coeff sc1 sc1 0.4000000000 4.8000000000 """ if """ $(is_typelabel(atom,oc2)) """ then """ mass oc2 15.999400 """ """ pair_coeff oc2 oc2 0.0600000000 3.8000000000 """ if """ $(is_typelabel(atom,oc1)) """ then """ mass oc1 15.999400 """ """ pair_coeff oc1 oc1 0.0600000000 3.4000000000 """ if """ $(is_typelabel(atom,oc23)) """ then """ mass oc23 15.999400 """ """ pair_coeff oc23 oc23 0.0400000000 3.6000000000 """ if """ $(is_typelabel(atom,ce1)) """ then """ mass ce1 12.011150 """ """ pair_coeff ce1 ce1 0.0540000000 4.0100000000 """ if """ $(is_typelabel(atom,oe1)) """ then """ mass oe1 15.999400 """ """ pair_coeff oe1 oe1 0.3000000000 3.3000000000 """ if """ $(is_typelabel(atom,he1)) """ then """ mass he1 1.007970 """ """ pair_coeff he1 he1 0.0250000000 2.9000000000 """ if """ $(is_typelabel(atom,ac1)) """ then """ mass ac1 26.981530 """ """ pair_coeff ac1 ac1 0.5000000000 4.8000000000 """ mass ac1 26.981530 pair_coeff ac1 ac1 0.5000000000 4.8000000000 if """ $(is_typelabel(atom,oc3)) """ then """ mass oc3 15.999400 """ """ pair_coeff oc3 oc3 0.0600000000 3.6200000000 """ mass oc3 15.999400 pair_coeff oc3 oc3 0.0600000000 3.6200000000 if """ $(is_typelabel(atom,oc4)) """ then """ mass oc4 15.999400 """ """ pair_coeff oc4 oc4 0.0600000000 3.5200000000 """ mass oc4 15.999400 pair_coeff oc4 oc4 0.0600000000 3.5200000000 if """ $(is_typelabel(atom,ca+a)) """ then """ mass ca+a 40.080000 """ """ pair_coeff ca+a ca+a 0.2400000000 3.5500000000 """ mass ca+a 40.080000 pair_coeff ca+a ca+a 0.2400000000 3.5500000000 if """ $(is_typelabel(atom,Al)) """ then """ mass Al 26.982000 """ """ pair_coeff Al Al 3.2600000000 2.9760000000 """ if """ $(is_typelabel(atom,Ag)) """ then """ mass Ag 107.868000 """ """ pair_coeff Ag Ag 3.7300000000 3.0050000000 """ if """ $(is_typelabel(atom,Pd)) """ then """ mass Pd 106.400000 """ """ pair_coeff Pd Pd 5.0300000000 2.8680000000 """ if """ $(is_typelabel(atom,Pt)) """ then """ mass Pt 195.090000 """ """ pair_coeff Pt Pt 6.3800000000 2.8960000000 """ if """ $(is_typelabel(atom,Au)) """ then """ mass Au 196.967000 """ """ pair_coeff Au Au 4.3200000000 3.0030000000 """ if """ $(is_typelabel(atom,Ni)) """ then """ mass Ni 58.710000 """ """ pair_coeff Ni Ni 4.5900000000 2.5980000000 """ if """ $(is_typelabel(atom,Cu)) """ then """ mass Cu 63.546000 """ """ pair_coeff Cu Cu 3.8400000000 2.6610000000 """ if """ $(is_typelabel(atom,Pb)) """ then """ mass Pb 207.200000 """ """ pair_coeff Pb Pb 2.4700000000 3.6220000000 """ if """ $(is_typelabel(bond,ay1-oy7)) """ then """ bond_coeff ay1-oy7 2.0212 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oy7-ay1)) """ then """ bond_coeff oy7-ay1 2.0212 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,ay1-oy8)) """ then """ bond_coeff ay1-oy8 2.0433 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oy8-ay1)) """ then """ bond_coeff oy8-ay1 2.0433 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,ay1-oy4)) """ then """ bond_coeff ay1-oy4 2.0412 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oy4-ay1)) """ then """ bond_coeff oy4-ay1 2.0412 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,ay1-oy9)) """ then """ bond_coeff ay1-oy9 2.0128 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oy9-ay1)) """ then """ bond_coeff oy9-ay1 2.0128 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,ay1-oy5)) """ then """ bond_coeff ay1-oy5 2.0234 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oy5-ay1)) """ then """ bond_coeff oy5-ay1 2.0234 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,ay1-oy6)) """ then """ bond_coeff ay1-oy6 2.0170 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oy6-ay1)) """ then """ bond_coeff oy6-ay1 2.0170 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,ay2-oy8)) """ then """ bond_coeff ay2-oy8 2.0234 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oy8-ay2)) """ then """ bond_coeff oy8-ay2 2.0234 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,ay2-oy7)) """ then """ bond_coeff ay2-oy7 2.0412 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oy7-ay2)) """ then """ bond_coeff oy7-ay2 2.0412 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,ay2-oy9)) """ then """ bond_coeff ay2-oy9 2.0170 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oy9-ay2)) """ then """ bond_coeff oy9-ay2 2.0170 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,ay2-oy6)) """ then """ bond_coeff ay2-oy6 2.0128 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oy6-ay2)) """ then """ bond_coeff oy6-ay2 2.0128 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,ay2-oy5)) """ then """ bond_coeff ay2-oy5 2.0433 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oy5-ay2)) """ then """ bond_coeff oy5-ay2 2.0433 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,ay2-oy4)) """ then """ bond_coeff ay2-oy4 2.0212 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oy4-ay2)) """ then """ bond_coeff oy4-ay2 2.0212 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,sy1-oy7)) """ then """ bond_coeff sy1-oy7 1.7315 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oy7-sy1)) """ then """ bond_coeff oy7-sy1 1.7315 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,sy1-oy1)) """ then """ bond_coeff sy1-oy1 1.7262 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oy1-sy1)) """ then """ bond_coeff oy1-sy1 1.7262 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,sy1-oy2)) """ then """ bond_coeff sy1-oy2 1.7167 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oy2-sy1)) """ then """ bond_coeff oy2-sy1 1.7167 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,sy2-oy8)) """ then """ bond_coeff sy2-oy8 1.7304 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oy8-sy2)) """ then """ bond_coeff oy8-sy2 1.7304 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,sy2-oy1)) """ then """ bond_coeff sy2-oy1 1.7283 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oy1-sy2)) """ then """ bond_coeff oy1-sy2 1.7283 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,sy2-oy3)) """ then """ bond_coeff sy2-oy3 1.7230 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oy3-sy2)) """ then """ bond_coeff oy3-sy2 1.7230 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,sy1-oy3)) """ then """ bond_coeff sy1-oy3 1.7430 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oy3-sy1)) """ then """ bond_coeff oy3-sy1 1.7430 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,sy2-oy2)) """ then """ bond_coeff sy2-oy2 1.7230 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oy2-sy2)) """ then """ bond_coeff oy2-sy2 1.7230 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oy9-hoy)) """ then """ bond_coeff oy9-hoy 0.9290 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,hoy-oy9)) """ then """ bond_coeff hoy-oy9 0.9290 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oy5-hok)) """ then """ bond_coeff oy5-hok 0.9290 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,hok-oy5)) """ then """ bond_coeff hok-oy5 0.9290 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oy4-hok)) """ then """ bond_coeff oy4-hok 0.9290 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,hok-oy4)) """ then """ bond_coeff hok-oy4 0.9290 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oy6-hok)) """ then """ bond_coeff oy6-hok 0.9290 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,hok-oy6)) """ then """ bond_coeff hok-oy6 0.9290 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,sy1-oc24)) """ then """ bond_coeff sy1-oc24 1.6800 285.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc24-sy1)) """ then """ bond_coeff oc24-sy1 1.6800 285.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,sy2-oc24)) """ then """ bond_coeff sy2-oc24 1.6800 285.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc24-sy2)) """ then """ bond_coeff oc24-sy2 1.6800 285.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,hoy-oc24)) """ then """ bond_coeff hoy-oc24 0.9450 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc24-hoy)) """ then """ bond_coeff oc24-hoy 0.9450 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,sy1-oy4)) """ then """ bond_coeff sy1-oy4 1.7315 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oy4-sy1)) """ then """ bond_coeff oy4-sy1 1.7315 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,sy2-oy5)) """ then """ bond_coeff sy2-oy5 1.7304 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oy5-sy2)) """ then """ bond_coeff oy5-sy2 1.7304 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oy6-hoy)) """ then """ bond_coeff oy6-hoy 0.9290 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,hoy-oy6)) """ then """ bond_coeff hoy-oy6 0.9290 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oap1-pap)) """ then """ bond_coeff oap1-pap 1.5700 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,pap-oap1)) """ then """ bond_coeff pap-oap1 1.5700 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oap1-hop)) """ then """ bond_coeff oap1-hop 0.9400 500.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,hop-oap1)) """ then """ bond_coeff hop-oap1 0.9400 500.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc11-s')) """ then """ bond_coeff oc11-s' 1.5000 550.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,s'-oc11)) """ then """ bond_coeff s'-oc11 1.5000 550.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,s_m-oc15)) """ then """ bond_coeff s_m-oc15 1.5000 540.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc15-s_m)) """ then """ bond_coeff oc15-s_m 1.5000 540.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,o*-h*)) """ then """ bond_coeff o*-h* 0.9700 563.2800 -1428.2200 1902.1200 """ if """ $(is_typelabel(bond,h*-o*)) """ then """ bond_coeff h*-o* 0.9700 563.2800 -1428.2200 1902.1200 """ if """ $(is_typelabel(bond,sc2-oc12)) """ then """ bond_coeff sc2-oc12 1.6900 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc12-sc2)) """ then """ bond_coeff oc12-sc2 1.6900 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,sc2-oc13)) """ then """ bond_coeff sc2-oc13 1.6200 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc13-sc2)) """ then """ bond_coeff oc13-sc2 1.6200 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,sc3-oc12)) """ then """ bond_coeff sc3-oc12 1.6900 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc12-sc3)) """ then """ bond_coeff oc12-sc3 1.6900 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,sc3-oc14)) """ then """ bond_coeff sc3-oc14 1.6880 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc14-sc3)) """ then """ bond_coeff oc14-sc3 1.6880 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,sc3-oc22)) """ then """ bond_coeff sc3-oc22 1.6300 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc22-sc3)) """ then """ bond_coeff oc22-sc3 1.6300 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,hoy-oc14)) """ then """ bond_coeff hoy-oc14 0.9450 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc14-hoy)) """ then """ bond_coeff oc14-hoy 0.9450 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,ac3-oc18)) """ then """ bond_coeff ac3-oc18 1.9600 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc18-ac3)) """ then """ bond_coeff oc18-ac3 1.9600 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,ac3-oc16)) """ then """ bond_coeff ac3-oc16 1.9600 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc16-ac3)) """ then """ bond_coeff oc16-ac3 1.9600 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,ac3-oc21)) """ then """ bond_coeff ac3-oc21 1.9600 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc21-ac3)) """ then """ bond_coeff oc21-ac3 1.9600 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,ac3-oc19)) """ then """ bond_coeff ac3-oc19 1.9600 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc19-ac3)) """ then """ bond_coeff oc19-ac3 1.9600 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,ac3-oc17)) """ then """ bond_coeff ac3-oc17 1.9600 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc17-ac3)) """ then """ bond_coeff oc17-ac3 1.9600 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,ac3-oc20)) """ then """ bond_coeff ac3-oc20 1.9600 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc20-ac3)) """ then """ bond_coeff oc20-ac3 1.9600 430.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,hoy-oc21)) """ then """ bond_coeff hoy-oc21 0.9290 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc21-hoy)) """ then """ bond_coeff oc21-hoy 0.9290 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,hoy-oc18)) """ then """ bond_coeff hoy-oc18 0.9290 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc18-hoy)) """ then """ bond_coeff oc18-hoy 0.9290 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,hoy-oc16)) """ then """ bond_coeff hoy-oc16 0.9290 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc16-hoy)) """ then """ bond_coeff oc16-hoy 0.9290 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,hoy-oc20)) """ then """ bond_coeff hoy-oc20 0.9290 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc20-hoy)) """ then """ bond_coeff oc20-hoy 0.9290 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,hoy-oc19)) """ then """ bond_coeff hoy-oc19 0.9290 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc19-hoy)) """ then """ bond_coeff oc19-hoy 0.9290 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,hoy-oc17)) """ then """ bond_coeff hoy-oc17 0.9290 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc17-hoy)) """ then """ bond_coeff oc17-hoy 0.9290 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,ac2-oc10)) """ then """ bond_coeff ac2-oc10 2.0200 350.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc10-ac2)) """ then """ bond_coeff oc10-ac2 2.0200 350.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,ac2-oc7)) """ then """ bond_coeff ac2-oc7 2.0200 350.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc7-ac2)) """ then """ bond_coeff oc7-ac2 2.0200 350.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,ac2-oc9)) """ then """ bond_coeff ac2-oc9 2.0200 350.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc9-ac2)) """ then """ bond_coeff oc9-ac2 2.0200 350.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,ac2-oc6)) """ then """ bond_coeff ac2-oc6 2.0200 350.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc6-ac2)) """ then """ bond_coeff oc6-ac2 2.0200 350.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,ac2-oc8)) """ then """ bond_coeff ac2-oc8 2.0200 350.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc8-ac2)) """ then """ bond_coeff oc8-ac2 2.0200 350.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,ac2-oc5)) """ then """ bond_coeff ac2-oc5 2.0200 350.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc5-ac2)) """ then """ bond_coeff oc5-ac2 2.0200 350.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc10-hoc)) """ then """ bond_coeff oc10-hoc 0.9290 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,hoc-oc10)) """ then """ bond_coeff hoc-oc10 0.9290 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc7-hoc)) """ then """ bond_coeff oc7-hoc 0.9290 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,hoc-oc7)) """ then """ bond_coeff hoc-oc7 0.9290 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,hoc-oc9)) """ then """ bond_coeff hoc-oc9 0.9290 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc9-hoc)) """ then """ bond_coeff oc9-hoc 0.9290 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,hoc-oc6)) """ then """ bond_coeff hoc-oc6 0.9290 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc6-hoc)) """ then """ bond_coeff oc6-hoc 0.9290 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc24-sc4)) """ then """ bond_coeff oc24-sc4 1.6800 285.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,sc4-oc24)) """ then """ bond_coeff sc4-oc24 1.6800 285.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,sc4-oc23)) """ then """ bond_coeff sc4-oc23 1.6800 285.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc23-sc4)) """ then """ bond_coeff oc23-sc4 1.6800 285.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,hoc-oc8)) """ then """ bond_coeff hoc-oc8 0.9290 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc8-hoc)) """ then """ bond_coeff oc8-hoc 0.9290 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,hoc-oc5)) """ then """ bond_coeff hoc-oc5 0.9290 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc5-hoc)) """ then """ bond_coeff oc5-hoc 0.9290 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,hop-oap2)) """ then """ bond_coeff hop-oap2 0.9400 500.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oap2-hop)) """ then """ bond_coeff oap2-hop 0.9400 500.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,sc1-oc1)) """ then """ bond_coeff sc1-oc1 1.6800 250.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc1-sc1)) """ then """ bond_coeff oc1-sc1 1.6800 250.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,ce1-oe1)) """ then """ bond_coeff ce1-oe1 1.4050 400.3954 -835.1951 1313.0142 """ if """ $(is_typelabel(bond,oe1-ce1)) """ then """ bond_coeff oe1-ce1 1.4050 400.3954 -835.1951 1313.0142 """ if """ $(is_typelabel(bond,ce1-he1)) """ then """ bond_coeff ce1-he1 1.0850 345.0000 -691.8900 844.6000 """ if """ $(is_typelabel(bond,he1-ce1)) """ then """ bond_coeff he1-ce1 1.0850 345.0000 -691.8900 844.6000 """ if """ $(is_typelabel(bond,ce1-ce1)) """ then """ bond_coeff ce1-ce1 1.5150 299.6700 -501.7700 679.8100 """ if """ $(is_typelabel(bond,ac1-oc3)) """ then """ bond_coeff ac1-oc3 1.9800 180.0000 0.0000 0.0000 """ bond_coeff ac1-oc3 1.9800 180.0000 0.0000 0.0000 if """ $(is_typelabel(bond,oc3-ac1)) """ then """ bond_coeff oc3-ac1 1.9800 180.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,ac1-oc4)) """ then """ bond_coeff ac1-oc4 1.8100 180.0000 0.0000 0.0000 """ bond_coeff ac1-oc4 1.8100 180.0000 0.0000 0.0000 if """ $(is_typelabel(bond,oc4-ac1)) """ then """ bond_coeff oc4-ac1 1.8100 180.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,hoc-oc4)) """ then """ bond_coeff hoc-oc4 0.9290 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(bond,oc4-hoc)) """ then """ bond_coeff oc4-hoc 0.9290 495.0000 0.0000 0.0000 """ if """ $(is_typelabel(angle,oy7-ay1-oy8)) """ then """ angle_coeff oy7-ay1-oy8 92.9000 170.0000 0.0000 0.0000 """ """ angle_coeff oy7-ay1-oy8 bb 0.0000 2.0212 2.0433 """ """ angle_coeff oy7-ay1-oy8 ba 0.0000 0.0000 2.0212 2.0433 """ if """ $(is_typelabel(angle,oy8-ay1-oy7)) """ then """ angle_coeff oy8-ay1-oy7 92.9000 170.0000 0.0000 0.0000 """ """ angle_coeff oy8-ay1-oy7 bb 0.0000 2.0212 2.0433 """ """ angle_coeff oy8-ay1-oy7 ba 0.0000 0.0000 2.0212 2.0433 """ if """ $(is_typelabel(angle,oy7-ay1-oy4)) """ then """ angle_coeff oy7-ay1-oy4 78.4000 170.0000 0.0000 0.0000 """ """ angle_coeff oy7-ay1-oy4 bb 0.0000 2.0212 2.0412 """ """ angle_coeff oy7-ay1-oy4 ba 0.0000 0.0000 2.0212 2.0412 """ if """ $(is_typelabel(angle,oy4-ay1-oy7)) """ then """ angle_coeff oy4-ay1-oy7 78.4000 170.0000 0.0000 0.0000 """ """ angle_coeff oy4-ay1-oy7 bb 0.0000 2.0212 2.0412 """ """ angle_coeff oy4-ay1-oy7 ba 0.0000 0.0000 2.0212 2.0412 """ if """ $(is_typelabel(angle,oy7-ay1-oy9)) """ then """ angle_coeff oy7-ay1-oy9 94.7000 170.0000 0.0000 0.0000 """ """ angle_coeff oy7-ay1-oy9 bb 0.0000 2.0212 2.0128 """ """ angle_coeff oy7-ay1-oy9 ba 0.0000 0.0000 2.0212 2.0128 """ if """ $(is_typelabel(angle,oy9-ay1-oy7)) """ then """ angle_coeff oy9-ay1-oy7 94.7000 170.0000 0.0000 0.0000 """ """ angle_coeff oy9-ay1-oy7 bb 0.0000 2.0212 2.0128 """ """ angle_coeff oy9-ay1-oy7 ba 0.0000 0.0000 2.0212 2.0128 """ if """ $(is_typelabel(angle,oy7-ay1-oy5)) """ then """ angle_coeff oy7-ay1-oy5 166.7000 170.0000 0.0000 0.0000 """ """ angle_coeff oy7-ay1-oy5 bb 0.0000 2.0212 2.0234 """ """ angle_coeff oy7-ay1-oy5 ba 0.0000 0.0000 2.0212 2.0234 """ if """ $(is_typelabel(angle,oy5-ay1-oy7)) """ then """ angle_coeff oy5-ay1-oy7 166.7000 170.0000 0.0000 0.0000 """ """ angle_coeff oy5-ay1-oy7 bb 0.0000 2.0212 2.0234 """ """ angle_coeff oy5-ay1-oy7 ba 0.0000 0.0000 2.0212 2.0234 """ if """ $(is_typelabel(angle,oy7-ay1-oy6)) """ then """ angle_coeff oy7-ay1-oy6 95.6000 170.0000 0.0000 0.0000 """ """ angle_coeff oy7-ay1-oy6 bb 0.0000 2.0212 2.0170 """ """ angle_coeff oy7-ay1-oy6 ba 0.0000 0.0000 2.0212 2.0170 """ if """ $(is_typelabel(angle,oy6-ay1-oy7)) """ then """ angle_coeff oy6-ay1-oy7 95.6000 170.0000 0.0000 0.0000 """ """ angle_coeff oy6-ay1-oy7 bb 0.0000 2.0212 2.0170 """ """ angle_coeff oy6-ay1-oy7 ba 0.0000 0.0000 2.0212 2.0170 """ if """ $(is_typelabel(angle,oy8-ay1-oy4)) """ then """ angle_coeff oy8-ay1-oy4 98.2000 170.0000 0.0000 0.0000 """ """ angle_coeff oy8-ay1-oy4 bb 0.0000 2.0433 2.0412 """ """ angle_coeff oy8-ay1-oy4 ba 0.0000 0.0000 2.0433 2.0412 """ if """ $(is_typelabel(angle,oy4-ay1-oy8)) """ then """ angle_coeff oy4-ay1-oy8 98.2000 170.0000 0.0000 0.0000 """ """ angle_coeff oy4-ay1-oy8 bb 0.0000 2.0433 2.0412 """ """ angle_coeff oy4-ay1-oy8 ba 0.0000 0.0000 2.0433 2.0412 """ if """ $(is_typelabel(angle,oy8-ay1-oy9)) """ then """ angle_coeff oy8-ay1-oy9 92.9000 170.0000 0.0000 0.0000 """ """ angle_coeff oy8-ay1-oy9 bb 0.0000 2.0433 2.0128 """ """ angle_coeff oy8-ay1-oy9 ba 0.0000 0.0000 2.0433 2.0128 """ if """ $(is_typelabel(angle,oy9-ay1-oy8)) """ then """ angle_coeff oy9-ay1-oy8 92.9000 170.0000 0.0000 0.0000 """ """ angle_coeff oy9-ay1-oy8 bb 0.0000 2.0433 2.0128 """ """ angle_coeff oy9-ay1-oy8 ba 0.0000 0.0000 2.0433 2.0128 """ if """ $(is_typelabel(angle,oy8-ay1-oy5)) """ then """ angle_coeff oy8-ay1-oy5 78.4000 170.0000 0.0000 0.0000 """ """ angle_coeff oy8-ay1-oy5 bb 0.0000 2.0433 2.0234 """ """ angle_coeff oy8-ay1-oy5 ba 0.0000 0.0000 2.0433 2.0234 """ if """ $(is_typelabel(angle,oy5-ay1-oy8)) """ then """ angle_coeff oy5-ay1-oy8 78.4000 170.0000 0.0000 0.0000 """ """ angle_coeff oy5-ay1-oy8 bb 0.0000 2.0433 2.0234 """ """ angle_coeff oy5-ay1-oy8 ba 0.0000 0.0000 2.0433 2.0234 """ if """ $(is_typelabel(angle,oy8-ay1-oy6)) """ then """ angle_coeff oy8-ay1-oy6 167.3000 170.0000 0.0000 0.0000 """ """ angle_coeff oy8-ay1-oy6 bb 0.0000 2.0433 2.0170 """ """ angle_coeff oy8-ay1-oy6 ba 0.0000 0.0000 2.0433 2.0170 """ if """ $(is_typelabel(angle,oy6-ay1-oy8)) """ then """ angle_coeff oy6-ay1-oy8 167.3000 170.0000 0.0000 0.0000 """ """ angle_coeff oy6-ay1-oy8 bb 0.0000 2.0433 2.0170 """ """ angle_coeff oy6-ay1-oy8 ba 0.0000 0.0000 2.0433 2.0170 """ if """ $(is_typelabel(angle,oy9-ay1-oy4)) """ then """ angle_coeff oy9-ay1-oy4 167.1000 170.0000 0.0000 0.0000 """ """ angle_coeff oy9-ay1-oy4 bb 0.0000 2.0128 2.0412 """ """ angle_coeff oy9-ay1-oy4 ba 0.0000 0.0000 2.0128 2.0412 """ if """ $(is_typelabel(angle,oy4-ay1-oy9)) """ then """ angle_coeff oy4-ay1-oy9 167.1000 170.0000 0.0000 0.0000 """ """ angle_coeff oy4-ay1-oy9 bb 0.0000 2.0128 2.0412 """ """ angle_coeff oy4-ay1-oy9 ba 0.0000 0.0000 2.0128 2.0412 """ if """ $(is_typelabel(angle,oy5-ay1-oy4)) """ then """ angle_coeff oy5-ay1-oy4 92.8000 170.0000 0.0000 0.0000 """ """ angle_coeff oy5-ay1-oy4 bb 0.0000 2.0234 2.0412 """ """ angle_coeff oy5-ay1-oy4 ba 0.0000 0.0000 2.0234 2.0412 """ if """ $(is_typelabel(angle,oy4-ay1-oy5)) """ then """ angle_coeff oy4-ay1-oy5 92.8000 170.0000 0.0000 0.0000 """ """ angle_coeff oy4-ay1-oy5 bb 0.0000 2.0234 2.0412 """ """ angle_coeff oy4-ay1-oy5 ba 0.0000 0.0000 2.0234 2.0412 """ if """ $(is_typelabel(angle,oy4-ay1-oy6)) """ then """ angle_coeff oy4-ay1-oy6 92.7000 170.0000 0.0000 0.0000 """ """ angle_coeff oy4-ay1-oy6 bb 0.0000 2.0412 2.0170 """ """ angle_coeff oy4-ay1-oy6 ba 0.0000 0.0000 2.0412 2.0170 """ if """ $(is_typelabel(angle,oy6-ay1-oy4)) """ then """ angle_coeff oy6-ay1-oy4 92.7000 170.0000 0.0000 0.0000 """ """ angle_coeff oy6-ay1-oy4 bb 0.0000 2.0412 2.0170 """ """ angle_coeff oy6-ay1-oy4 ba 0.0000 0.0000 2.0412 2.0170 """ if """ $(is_typelabel(angle,oy9-ay1-oy5)) """ then """ angle_coeff oy9-ay1-oy5 95.8000 170.0000 0.0000 0.0000 """ """ angle_coeff oy9-ay1-oy5 bb 0.0000 2.0128 2.0234 """ """ angle_coeff oy9-ay1-oy5 ba 0.0000 0.0000 2.0128 2.0234 """ if """ $(is_typelabel(angle,oy5-ay1-oy9)) """ then """ angle_coeff oy5-ay1-oy9 95.8000 170.0000 0.0000 0.0000 """ """ angle_coeff oy5-ay1-oy9 bb 0.0000 2.0128 2.0234 """ """ angle_coeff oy5-ay1-oy9 ba 0.0000 0.0000 2.0128 2.0234 """ if """ $(is_typelabel(angle,oy9-ay1-oy6)) """ then """ angle_coeff oy9-ay1-oy6 77.0000 170.0000 0.0000 0.0000 """ """ angle_coeff oy9-ay1-oy6 bb 0.0000 2.0128 2.0170 """ """ angle_coeff oy9-ay1-oy6 ba 0.0000 0.0000 2.0128 2.0170 """ if """ $(is_typelabel(angle,oy6-ay1-oy9)) """ then """ angle_coeff oy6-ay1-oy9 77.0000 170.0000 0.0000 0.0000 """ """ angle_coeff oy6-ay1-oy9 bb 0.0000 2.0128 2.0170 """ """ angle_coeff oy6-ay1-oy9 ba 0.0000 0.0000 2.0128 2.0170 """ if """ $(is_typelabel(angle,oy5-ay1-oy6)) """ then """ angle_coeff oy5-ay1-oy6 94.8000 170.0000 0.0000 0.0000 """ """ angle_coeff oy5-ay1-oy6 bb 0.0000 2.0234 2.0170 """ """ angle_coeff oy5-ay1-oy6 ba 0.0000 0.0000 2.0234 2.0170 """ if """ $(is_typelabel(angle,oy6-ay1-oy5)) """ then """ angle_coeff oy6-ay1-oy5 94.8000 170.0000 0.0000 0.0000 """ """ angle_coeff oy6-ay1-oy5 bb 0.0000 2.0234 2.0170 """ """ angle_coeff oy6-ay1-oy5 ba 0.0000 0.0000 2.0234 2.0170 """ if """ $(is_typelabel(angle,oy7-ay2-oy8)) """ then """ angle_coeff oy7-ay2-oy8 92.8000 170.0000 0.0000 0.0000 """ """ angle_coeff oy7-ay2-oy8 bb 0.0000 2.0412 2.0234 """ """ angle_coeff oy7-ay2-oy8 ba 0.0000 0.0000 2.0412 2.0234 """ if """ $(is_typelabel(angle,oy8-ay2-oy7)) """ then """ angle_coeff oy8-ay2-oy7 92.8000 170.0000 0.0000 0.0000 """ """ angle_coeff oy8-ay2-oy7 bb 0.0000 2.0412 2.0234 """ """ angle_coeff oy8-ay2-oy7 ba 0.0000 0.0000 2.0412 2.0234 """ if """ $(is_typelabel(angle,oy8-ay2-oy9)) """ then """ angle_coeff oy8-ay2-oy9 94.8000 170.0000 0.0000 0.0000 """ """ angle_coeff oy8-ay2-oy9 bb 0.0000 2.0234 2.0170 """ """ angle_coeff oy8-ay2-oy9 ba 0.0000 0.0000 2.0234 2.0170 """ if """ $(is_typelabel(angle,oy9-ay2-oy8)) """ then """ angle_coeff oy9-ay2-oy8 94.8000 170.0000 0.0000 0.0000 """ """ angle_coeff oy9-ay2-oy8 bb 0.0000 2.0234 2.0170 """ """ angle_coeff oy9-ay2-oy8 ba 0.0000 0.0000 2.0234 2.0170 """ if """ $(is_typelabel(angle,oy8-ay2-oy6)) """ then """ angle_coeff oy8-ay2-oy6 95.8000 170.0000 0.0000 0.0000 """ """ angle_coeff oy8-ay2-oy6 bb 0.0000 2.0234 2.0128 """ """ angle_coeff oy8-ay2-oy6 ba 0.0000 0.0000 2.0234 2.0128 """ if """ $(is_typelabel(angle,oy6-ay2-oy8)) """ then """ angle_coeff oy6-ay2-oy8 95.8000 170.0000 0.0000 0.0000 """ """ angle_coeff oy6-ay2-oy8 bb 0.0000 2.0234 2.0128 """ """ angle_coeff oy6-ay2-oy8 ba 0.0000 0.0000 2.0234 2.0128 """ if """ $(is_typelabel(angle,oy8-ay2-oy5)) """ then """ angle_coeff oy8-ay2-oy5 78.4000 170.0000 0.0000 0.0000 """ """ angle_coeff oy8-ay2-oy5 bb 0.0000 2.0234 2.0433 """ """ angle_coeff oy8-ay2-oy5 ba 0.0000 0.0000 2.0234 2.0433 """ if """ $(is_typelabel(angle,oy5-ay2-oy8)) """ then """ angle_coeff oy5-ay2-oy8 78.4000 170.0000 0.0000 0.0000 """ """ angle_coeff oy5-ay2-oy8 bb 0.0000 2.0234 2.0433 """ """ angle_coeff oy5-ay2-oy8 ba 0.0000 0.0000 2.0234 2.0433 """ if """ $(is_typelabel(angle,oy8-ay2-oy4)) """ then """ angle_coeff oy8-ay2-oy4 166.7000 170.0000 0.0000 0.0000 """ """ angle_coeff oy8-ay2-oy4 bb 0.0000 2.0234 2.0212 """ """ angle_coeff oy8-ay2-oy4 ba 0.0000 0.0000 2.0234 2.0212 """ if """ $(is_typelabel(angle,oy4-ay2-oy8)) """ then """ angle_coeff oy4-ay2-oy8 166.7000 170.0000 0.0000 0.0000 """ """ angle_coeff oy4-ay2-oy8 bb 0.0000 2.0234 2.0212 """ """ angle_coeff oy4-ay2-oy8 ba 0.0000 0.0000 2.0234 2.0212 """ if """ $(is_typelabel(angle,oy7-ay2-oy9)) """ then """ angle_coeff oy7-ay2-oy9 92.7000 170.0000 0.0000 0.0000 """ """ angle_coeff oy7-ay2-oy9 bb 0.0000 2.0412 2.0170 """ """ angle_coeff oy7-ay2-oy9 ba 0.0000 0.0000 2.0412 2.0170 """ if """ $(is_typelabel(angle,oy9-ay2-oy7)) """ then """ angle_coeff oy9-ay2-oy7 92.7000 170.0000 0.0000 0.0000 """ """ angle_coeff oy9-ay2-oy7 bb 0.0000 2.0412 2.0170 """ """ angle_coeff oy9-ay2-oy7 ba 0.0000 0.0000 2.0412 2.0170 """ if """ $(is_typelabel(angle,oy7-ay2-oy6)) """ then """ angle_coeff oy7-ay2-oy6 167.1000 170.0000 0.0000 0.0000 """ """ angle_coeff oy7-ay2-oy6 bb 0.0000 2.0412 2.0128 """ """ angle_coeff oy7-ay2-oy6 ba 0.0000 0.0000 2.0412 2.0128 """ if """ $(is_typelabel(angle,oy6-ay2-oy7)) """ then """ angle_coeff oy6-ay2-oy7 167.1000 170.0000 0.0000 0.0000 """ """ angle_coeff oy6-ay2-oy7 bb 0.0000 2.0412 2.0128 """ """ angle_coeff oy6-ay2-oy7 ba 0.0000 0.0000 2.0412 2.0128 """ if """ $(is_typelabel(angle,oy7-ay2-oy5)) """ then """ angle_coeff oy7-ay2-oy5 98.2000 170.0000 0.0000 0.0000 """ """ angle_coeff oy7-ay2-oy5 bb 0.0000 2.0412 2.0433 """ """ angle_coeff oy7-ay2-oy5 ba 0.0000 0.0000 2.0412 2.0433 """ if """ $(is_typelabel(angle,oy5-ay2-oy7)) """ then """ angle_coeff oy5-ay2-oy7 98.2000 170.0000 0.0000 0.0000 """ """ angle_coeff oy5-ay2-oy7 bb 0.0000 2.0412 2.0433 """ """ angle_coeff oy5-ay2-oy7 ba 0.0000 0.0000 2.0412 2.0433 """ if """ $(is_typelabel(angle,oy7-ay2-oy4)) """ then """ angle_coeff oy7-ay2-oy4 78.4000 170.0000 0.0000 0.0000 """ """ angle_coeff oy7-ay2-oy4 bb 0.0000 2.0412 2.0212 """ """ angle_coeff oy7-ay2-oy4 ba 0.0000 0.0000 2.0412 2.0212 """ if """ $(is_typelabel(angle,oy4-ay2-oy7)) """ then """ angle_coeff oy4-ay2-oy7 78.4000 170.0000 0.0000 0.0000 """ """ angle_coeff oy4-ay2-oy7 bb 0.0000 2.0412 2.0212 """ """ angle_coeff oy4-ay2-oy7 ba 0.0000 0.0000 2.0412 2.0212 """ if """ $(is_typelabel(angle,oy9-ay2-oy6)) """ then """ angle_coeff oy9-ay2-oy6 77.0000 170.0000 0.0000 0.0000 """ """ angle_coeff oy9-ay2-oy6 bb 0.0000 2.0170 2.0128 """ """ angle_coeff oy9-ay2-oy6 ba 0.0000 0.0000 2.0170 2.0128 """ if """ $(is_typelabel(angle,oy6-ay2-oy9)) """ then """ angle_coeff oy6-ay2-oy9 77.0000 170.0000 0.0000 0.0000 """ """ angle_coeff oy6-ay2-oy9 bb 0.0000 2.0170 2.0128 """ """ angle_coeff oy6-ay2-oy9 ba 0.0000 0.0000 2.0170 2.0128 """ if """ $(is_typelabel(angle,oy9-ay2-oy5)) """ then """ angle_coeff oy9-ay2-oy5 167.3000 170.0000 0.0000 0.0000 """ """ angle_coeff oy9-ay2-oy5 bb 0.0000 2.0170 2.0433 """ """ angle_coeff oy9-ay2-oy5 ba 0.0000 0.0000 2.0170 2.0433 """ if """ $(is_typelabel(angle,oy5-ay2-oy9)) """ then """ angle_coeff oy5-ay2-oy9 167.3000 170.0000 0.0000 0.0000 """ """ angle_coeff oy5-ay2-oy9 bb 0.0000 2.0170 2.0433 """ """ angle_coeff oy5-ay2-oy9 ba 0.0000 0.0000 2.0170 2.0433 """ if """ $(is_typelabel(angle,oy9-ay2-oy4)) """ then """ angle_coeff oy9-ay2-oy4 95.6000 170.0000 0.0000 0.0000 """ """ angle_coeff oy9-ay2-oy4 bb 0.0000 2.0170 2.0212 """ """ angle_coeff oy9-ay2-oy4 ba 0.0000 0.0000 2.0170 2.0212 """ if """ $(is_typelabel(angle,oy4-ay2-oy9)) """ then """ angle_coeff oy4-ay2-oy9 95.6000 170.0000 0.0000 0.0000 """ """ angle_coeff oy4-ay2-oy9 bb 0.0000 2.0170 2.0212 """ """ angle_coeff oy4-ay2-oy9 ba 0.0000 0.0000 2.0170 2.0212 """ if """ $(is_typelabel(angle,oy5-ay2-oy6)) """ then """ angle_coeff oy5-ay2-oy6 92.9000 170.0000 0.0000 0.0000 """ """ angle_coeff oy5-ay2-oy6 bb 0.0000 2.0433 2.0128 """ """ angle_coeff oy5-ay2-oy6 ba 0.0000 0.0000 2.0433 2.0128 """ if """ $(is_typelabel(angle,oy6-ay2-oy5)) """ then """ angle_coeff oy6-ay2-oy5 92.9000 170.0000 0.0000 0.0000 """ """ angle_coeff oy6-ay2-oy5 bb 0.0000 2.0433 2.0128 """ """ angle_coeff oy6-ay2-oy5 ba 0.0000 0.0000 2.0433 2.0128 """ if """ $(is_typelabel(angle,oy4-ay2-oy6)) """ then """ angle_coeff oy4-ay2-oy6 94.7000 170.0000 0.0000 0.0000 """ """ angle_coeff oy4-ay2-oy6 bb 0.0000 2.0212 2.0128 """ """ angle_coeff oy4-ay2-oy6 ba 0.0000 0.0000 2.0212 2.0128 """ if """ $(is_typelabel(angle,oy6-ay2-oy4)) """ then """ angle_coeff oy6-ay2-oy4 94.7000 170.0000 0.0000 0.0000 """ """ angle_coeff oy6-ay2-oy4 bb 0.0000 2.0212 2.0128 """ """ angle_coeff oy6-ay2-oy4 ba 0.0000 0.0000 2.0212 2.0128 """ if """ $(is_typelabel(angle,oy5-ay2-oy4)) """ then """ angle_coeff oy5-ay2-oy4 92.9000 170.0000 0.0000 0.0000 """ """ angle_coeff oy5-ay2-oy4 bb 0.0000 2.0433 2.0212 """ """ angle_coeff oy5-ay2-oy4 ba 0.0000 0.0000 2.0433 2.0212 """ if """ $(is_typelabel(angle,oy4-ay2-oy5)) """ then """ angle_coeff oy4-ay2-oy5 92.9000 170.0000 0.0000 0.0000 """ """ angle_coeff oy4-ay2-oy5 bb 0.0000 2.0433 2.0212 """ """ angle_coeff oy4-ay2-oy5 ba 0.0000 0.0000 2.0433 2.0212 """ if """ $(is_typelabel(angle,oy7-sy1-oy1)) """ then """ angle_coeff oy7-sy1-oy1 110.0000 170.0000 0.0000 0.0000 """ """ angle_coeff oy7-sy1-oy1 bb 0.0000 1.7315 1.7262 """ """ angle_coeff oy7-sy1-oy1 ba 0.0000 0.0000 1.7315 1.7262 """ if """ $(is_typelabel(angle,oy1-sy1-oy7)) """ then """ angle_coeff oy1-sy1-oy7 110.0000 170.0000 0.0000 0.0000 """ """ angle_coeff oy1-sy1-oy7 bb 0.0000 1.7315 1.7262 """ """ angle_coeff oy1-sy1-oy7 ba 0.0000 0.0000 1.7315 1.7262 """ if """ $(is_typelabel(angle,oy7-sy1-oy2)) """ then """ angle_coeff oy7-sy1-oy2 112.5000 170.0000 0.0000 0.0000 """ """ angle_coeff oy7-sy1-oy2 bb 0.0000 1.7315 1.7167 """ """ angle_coeff oy7-sy1-oy2 ba 0.0000 0.0000 1.7315 1.7167 """ if """ $(is_typelabel(angle,oy2-sy1-oy7)) """ then """ angle_coeff oy2-sy1-oy7 112.5000 170.0000 0.0000 0.0000 """ """ angle_coeff oy2-sy1-oy7 bb 0.0000 1.7315 1.7167 """ """ angle_coeff oy2-sy1-oy7 ba 0.0000 0.0000 1.7315 1.7167 """ if """ $(is_typelabel(angle,oy1-sy1-oy2)) """ then """ angle_coeff oy1-sy1-oy2 110.0000 170.0000 0.0000 0.0000 """ """ angle_coeff oy1-sy1-oy2 bb 0.0000 1.7262 1.7167 """ """ angle_coeff oy1-sy1-oy2 ba 0.0000 0.0000 1.7262 1.7167 """ if """ $(is_typelabel(angle,oy2-sy1-oy1)) """ then """ angle_coeff oy2-sy1-oy1 110.0000 170.0000 0.0000 0.0000 """ """ angle_coeff oy2-sy1-oy1 bb 0.0000 1.7262 1.7167 """ """ angle_coeff oy2-sy1-oy1 ba 0.0000 0.0000 1.7262 1.7167 """ if """ $(is_typelabel(angle,oy8-sy2-oy1)) """ then """ angle_coeff oy8-sy2-oy1 110.2000 170.0000 0.0000 0.0000 """ """ angle_coeff oy8-sy2-oy1 bb 0.0000 1.7304 1.7283 """ """ angle_coeff oy8-sy2-oy1 ba 0.0000 0.0000 1.7304 1.7283 """ if """ $(is_typelabel(angle,oy1-sy2-oy8)) """ then """ angle_coeff oy1-sy2-oy8 110.2000 170.0000 0.0000 0.0000 """ """ angle_coeff oy1-sy2-oy8 bb 0.0000 1.7304 1.7283 """ """ angle_coeff oy1-sy2-oy8 ba 0.0000 0.0000 1.7304 1.7283 """ if """ $(is_typelabel(angle,oy8-sy2-oy3)) """ then """ angle_coeff oy8-sy2-oy3 110.4000 170.0000 0.0000 0.0000 """ """ angle_coeff oy8-sy2-oy3 bb 0.0000 1.7304 1.7230 """ """ angle_coeff oy8-sy2-oy3 ba 0.0000 0.0000 1.7304 1.7230 """ if """ $(is_typelabel(angle,oy3-sy2-oy8)) """ then """ angle_coeff oy3-sy2-oy8 110.4000 170.0000 0.0000 0.0000 """ """ angle_coeff oy3-sy2-oy8 bb 0.0000 1.7304 1.7230 """ """ angle_coeff oy3-sy2-oy8 ba 0.0000 0.0000 1.7304 1.7230 """ if """ $(is_typelabel(angle,oy1-sy2-oy3)) """ then """ angle_coeff oy1-sy2-oy3 107.3000 170.0000 0.0000 0.0000 """ """ angle_coeff oy1-sy2-oy3 bb 0.0000 1.7283 1.7230 """ """ angle_coeff oy1-sy2-oy3 ba 0.0000 0.0000 1.7283 1.7230 """ if """ $(is_typelabel(angle,oy3-sy2-oy1)) """ then """ angle_coeff oy3-sy2-oy1 107.3000 170.0000 0.0000 0.0000 """ """ angle_coeff oy3-sy2-oy1 bb 0.0000 1.7283 1.7230 """ """ angle_coeff oy3-sy2-oy1 ba 0.0000 0.0000 1.7283 1.7230 """ if """ $(is_typelabel(angle,oy7-sy1-oy3)) """ then """ angle_coeff oy7-sy1-oy3 110.3000 170.0000 0.0000 0.0000 """ """ angle_coeff oy7-sy1-oy3 bb 0.0000 1.7315 1.7430 """ """ angle_coeff oy7-sy1-oy3 ba 0.0000 0.0000 1.7315 1.7430 """ if """ $(is_typelabel(angle,oy3-sy1-oy7)) """ then """ angle_coeff oy3-sy1-oy7 110.3000 170.0000 0.0000 0.0000 """ """ angle_coeff oy3-sy1-oy7 bb 0.0000 1.7315 1.7430 """ """ angle_coeff oy3-sy1-oy7 ba 0.0000 0.0000 1.7315 1.7430 """ if """ $(is_typelabel(angle,oy2-sy1-oy3)) """ then """ angle_coeff oy2-sy1-oy3 106.7000 170.0000 0.0000 0.0000 """ """ angle_coeff oy2-sy1-oy3 bb 0.0000 1.7167 1.7430 """ """ angle_coeff oy2-sy1-oy3 ba 0.0000 0.0000 1.7167 1.7430 """ if """ $(is_typelabel(angle,oy3-sy1-oy2)) """ then """ angle_coeff oy3-sy1-oy2 106.7000 170.0000 0.0000 0.0000 """ """ angle_coeff oy3-sy1-oy2 bb 0.0000 1.7167 1.7430 """ """ angle_coeff oy3-sy1-oy2 ba 0.0000 0.0000 1.7167 1.7430 """ if """ $(is_typelabel(angle,oy8-sy2-oy2)) """ then """ angle_coeff oy8-sy2-oy2 112.2000 170.0000 0.0000 0.0000 """ """ angle_coeff oy8-sy2-oy2 bb 0.0000 1.7304 1.7230 """ """ angle_coeff oy8-sy2-oy2 ba 0.0000 0.0000 1.7304 1.7230 """ if """ $(is_typelabel(angle,oy2-sy2-oy8)) """ then """ angle_coeff oy2-sy2-oy8 112.2000 170.0000 0.0000 0.0000 """ """ angle_coeff oy2-sy2-oy8 bb 0.0000 1.7304 1.7230 """ """ angle_coeff oy2-sy2-oy8 ba 0.0000 0.0000 1.7304 1.7230 """ if """ $(is_typelabel(angle,oy1-sy2-oy2)) """ then """ angle_coeff oy1-sy2-oy2 107.0000 170.0000 0.0000 0.0000 """ """ angle_coeff oy1-sy2-oy2 bb 0.0000 1.7283 1.7230 """ """ angle_coeff oy1-sy2-oy2 ba 0.0000 0.0000 1.7283 1.7230 """ if """ $(is_typelabel(angle,oy2-sy2-oy1)) """ then """ angle_coeff oy2-sy2-oy1 107.0000 170.0000 0.0000 0.0000 """ """ angle_coeff oy2-sy2-oy1 bb 0.0000 1.7283 1.7230 """ """ angle_coeff oy2-sy2-oy1 ba 0.0000 0.0000 1.7283 1.7230 """ if """ $(is_typelabel(angle,oy2-sy2-oy3)) """ then """ angle_coeff oy2-sy2-oy3 109.6000 170.0000 0.0000 0.0000 """ """ angle_coeff oy2-sy2-oy3 bb 0.0000 1.7230 1.7230 """ """ angle_coeff oy2-sy2-oy3 ba 0.0000 0.0000 1.7230 1.7230 """ if """ $(is_typelabel(angle,oy3-sy2-oy2)) """ then """ angle_coeff oy3-sy2-oy2 109.6000 170.0000 0.0000 0.0000 """ """ angle_coeff oy3-sy2-oy2 bb 0.0000 1.7230 1.7230 """ """ angle_coeff oy3-sy2-oy2 ba 0.0000 0.0000 1.7230 1.7230 """ if """ $(is_typelabel(angle,ay1-oy7-sy1)) """ then """ angle_coeff ay1-oy7-sy1 123.7000 170.0000 0.0000 0.0000 """ """ angle_coeff ay1-oy7-sy1 bb 0.0000 2.0212 1.7315 """ """ angle_coeff ay1-oy7-sy1 ba 0.0000 0.0000 2.0212 1.7315 """ if """ $(is_typelabel(angle,sy1-oy7-ay1)) """ then """ angle_coeff sy1-oy7-ay1 123.7000 170.0000 0.0000 0.0000 """ """ angle_coeff sy1-oy7-ay1 bb 0.0000 2.0212 1.7315 """ """ angle_coeff sy1-oy7-ay1 ba 0.0000 0.0000 2.0212 1.7315 """ if """ $(is_typelabel(angle,ay1-oy8-ay2)) """ then """ angle_coeff ay1-oy8-ay2 101.6000 170.0000 0.0000 0.0000 """ """ angle_coeff ay1-oy8-ay2 bb 0.0000 2.0433 2.0234 """ """ angle_coeff ay1-oy8-ay2 ba 0.0000 0.0000 2.0433 2.0234 """ if """ $(is_typelabel(angle,ay2-oy8-ay1)) """ then """ angle_coeff ay2-oy8-ay1 101.6000 170.0000 0.0000 0.0000 """ """ angle_coeff ay2-oy8-ay1 bb 0.0000 2.0433 2.0234 """ """ angle_coeff ay2-oy8-ay1 ba 0.0000 0.0000 2.0433 2.0234 """ if """ $(is_typelabel(angle,ay1-oy8-sy2)) """ then """ angle_coeff ay1-oy8-sy2 127.2000 170.0000 0.0000 0.0000 """ """ angle_coeff ay1-oy8-sy2 bb 0.0000 2.0433 1.7304 """ """ angle_coeff ay1-oy8-sy2 ba 0.0000 0.0000 2.0433 1.7304 """ if """ $(is_typelabel(angle,sy2-oy8-ay1)) """ then """ angle_coeff sy2-oy8-ay1 127.2000 170.0000 0.0000 0.0000 """ """ angle_coeff sy2-oy8-ay1 bb 0.0000 2.0433 1.7304 """ """ angle_coeff sy2-oy8-ay1 ba 0.0000 0.0000 2.0433 1.7304 """ if """ $(is_typelabel(angle,ay2-oy8-sy2)) """ then """ angle_coeff ay2-oy8-sy2 123.8000 170.0000 0.0000 0.0000 """ """ angle_coeff ay2-oy8-sy2 bb 0.0000 2.0234 1.7304 """ """ angle_coeff ay2-oy8-sy2 ba 0.0000 0.0000 2.0234 1.7304 """ if """ $(is_typelabel(angle,sy2-oy8-ay2)) """ then """ angle_coeff sy2-oy8-ay2 123.8000 170.0000 0.0000 0.0000 """ """ angle_coeff sy2-oy8-ay2 bb 0.0000 2.0234 1.7304 """ """ angle_coeff sy2-oy8-ay2 ba 0.0000 0.0000 2.0234 1.7304 """ if """ $(is_typelabel(angle,sy1-oy1-sy2)) """ then """ angle_coeff sy1-oy1-sy2 128.8000 170.0000 0.0000 0.0000 """ """ angle_coeff sy1-oy1-sy2 bb 0.0000 1.7262 1.7283 """ """ angle_coeff sy1-oy1-sy2 ba 0.0000 0.0000 1.7262 1.7283 """ if """ $(is_typelabel(angle,sy2-oy1-sy1)) """ then """ angle_coeff sy2-oy1-sy1 128.8000 170.0000 0.0000 0.0000 """ """ angle_coeff sy2-oy1-sy1 bb 0.0000 1.7262 1.7283 """ """ angle_coeff sy2-oy1-sy1 ba 0.0000 0.0000 1.7262 1.7283 """ if """ $(is_typelabel(angle,sy1-oy2-sy2)) """ then """ angle_coeff sy1-oy2-sy2 139.9000 170.0000 0.0000 0.0000 """ """ angle_coeff sy1-oy2-sy2 bb 0.0000 1.7167 1.7230 """ """ angle_coeff sy1-oy2-sy2 ba 0.0000 0.0000 1.7167 1.7230 """ if """ $(is_typelabel(angle,sy2-oy2-sy1)) """ then """ angle_coeff sy2-oy2-sy1 139.9000 170.0000 0.0000 0.0000 """ """ angle_coeff sy2-oy2-sy1 bb 0.0000 1.7167 1.7230 """ """ angle_coeff sy2-oy2-sy1 ba 0.0000 0.0000 1.7167 1.7230 """ if """ $(is_typelabel(angle,sy1-oy3-sy2)) """ then """ angle_coeff sy1-oy3-sy2 128.2000 170.0000 0.0000 0.0000 """ """ angle_coeff sy1-oy3-sy2 bb 0.0000 1.7430 1.7230 """ """ angle_coeff sy1-oy3-sy2 ba 0.0000 0.0000 1.7430 1.7230 """ if """ $(is_typelabel(angle,sy2-oy3-sy1)) """ then """ angle_coeff sy2-oy3-sy1 128.2000 170.0000 0.0000 0.0000 """ """ angle_coeff sy2-oy3-sy1 bb 0.0000 1.7430 1.7230 """ """ angle_coeff sy2-oy3-sy1 ba 0.0000 0.0000 1.7430 1.7230 """ if """ $(is_typelabel(angle,ay1-oy7-ay2)) """ then """ angle_coeff ay1-oy7-ay2 101.6000 170.0000 0.0000 0.0000 """ """ angle_coeff ay1-oy7-ay2 bb 0.0000 2.0212 2.0412 """ """ angle_coeff ay1-oy7-ay2 ba 0.0000 0.0000 2.0212 2.0412 """ if """ $(is_typelabel(angle,ay2-oy7-ay1)) """ then """ angle_coeff ay2-oy7-ay1 101.6000 170.0000 0.0000 0.0000 """ """ angle_coeff ay2-oy7-ay1 bb 0.0000 2.0212 2.0412 """ """ angle_coeff ay2-oy7-ay1 ba 0.0000 0.0000 2.0212 2.0412 """ if """ $(is_typelabel(angle,ay2-oy7-sy1)) """ then """ angle_coeff ay2-oy7-sy1 127.5000 170.0000 0.0000 0.0000 """ """ angle_coeff ay2-oy7-sy1 bb 0.0000 2.0412 1.7315 """ """ angle_coeff ay2-oy7-sy1 ba 0.0000 0.0000 2.0412 1.7315 """ if """ $(is_typelabel(angle,sy1-oy7-ay2)) """ then """ angle_coeff sy1-oy7-ay2 127.5000 170.0000 0.0000 0.0000 """ """ angle_coeff sy1-oy7-ay2 bb 0.0000 2.0412 1.7315 """ """ angle_coeff sy1-oy7-ay2 ba 0.0000 0.0000 2.0412 1.7315 """ if """ $(is_typelabel(angle,ay2-oy9-hoy)) """ then """ angle_coeff ay2-oy9-hoy 126.0000 45.0000 0.0000 0.0000 """ """ angle_coeff ay2-oy9-hoy bb 0.0000 2.0170 0.9290 """ """ angle_coeff ay2-oy9-hoy ba 0.0000 0.0000 2.0170 0.9290 """ if """ $(is_typelabel(angle,hoy-oy9-ay2)) """ then """ angle_coeff hoy-oy9-ay2 126.0000 45.0000 0.0000 0.0000 """ """ angle_coeff hoy-oy9-ay2 bb 0.0000 2.0170 0.9290 """ """ angle_coeff hoy-oy9-ay2 ba 0.0000 0.0000 2.0170 0.9290 """ if """ $(is_typelabel(angle,ay2-oy5-hok)) """ then """ angle_coeff ay2-oy5-hok 126.0000 45.0000 0.0000 0.0000 """ """ angle_coeff ay2-oy5-hok bb 0.0000 2.0433 0.9290 """ """ angle_coeff ay2-oy5-hok ba 0.0000 0.0000 2.0433 0.9290 """ if """ $(is_typelabel(angle,hok-oy5-ay2)) """ then """ angle_coeff hok-oy5-ay2 126.0000 45.0000 0.0000 0.0000 """ """ angle_coeff hok-oy5-ay2 bb 0.0000 2.0433 0.9290 """ """ angle_coeff hok-oy5-ay2 ba 0.0000 0.0000 2.0433 0.9290 """ if """ $(is_typelabel(angle,ay1-oy4-hok)) """ then """ angle_coeff ay1-oy4-hok 126.0000 45.0000 0.0000 0.0000 """ """ angle_coeff ay1-oy4-hok bb 0.0000 2.0412 0.9290 """ """ angle_coeff ay1-oy4-hok ba 0.0000 0.0000 2.0412 0.9290 """ if """ $(is_typelabel(angle,hok-oy4-ay1)) """ then """ angle_coeff hok-oy4-ay1 126.0000 45.0000 0.0000 0.0000 """ """ angle_coeff hok-oy4-ay1 bb 0.0000 2.0412 0.9290 """ """ angle_coeff hok-oy4-ay1 ba 0.0000 0.0000 2.0412 0.9290 """ if """ $(is_typelabel(angle,ay2-oy6-hok)) """ then """ angle_coeff ay2-oy6-hok 126.0000 45.0000 0.0000 0.0000 """ """ angle_coeff ay2-oy6-hok bb 0.0000 2.0128 0.9290 """ """ angle_coeff ay2-oy6-hok ba 0.0000 0.0000 2.0128 0.9290 """ if """ $(is_typelabel(angle,hok-oy6-ay2)) """ then """ angle_coeff hok-oy6-ay2 126.0000 45.0000 0.0000 0.0000 """ """ angle_coeff hok-oy6-ay2 bb 0.0000 2.0128 0.9290 """ """ angle_coeff hok-oy6-ay2 ba 0.0000 0.0000 2.0128 0.9290 """ if """ $(is_typelabel(angle,ay1-oy9-ay2)) """ then """ angle_coeff ay1-oy9-ay2 103.0000 170.0000 0.0000 0.0000 """ """ angle_coeff ay1-oy9-ay2 bb 0.0000 2.0128 2.0170 """ """ angle_coeff ay1-oy9-ay2 ba 0.0000 0.0000 2.0128 2.0170 """ if """ $(is_typelabel(angle,ay2-oy9-ay1)) """ then """ angle_coeff ay2-oy9-ay1 103.0000 170.0000 0.0000 0.0000 """ """ angle_coeff ay2-oy9-ay1 bb 0.0000 2.0128 2.0170 """ """ angle_coeff ay2-oy9-ay1 ba 0.0000 0.0000 2.0128 2.0170 """ if """ $(is_typelabel(angle,ay1-oy9-hoy)) """ then """ angle_coeff ay1-oy9-hoy 126.0000 45.0000 0.0000 0.0000 """ """ angle_coeff ay1-oy9-hoy bb 0.0000 2.0128 0.9290 """ """ angle_coeff ay1-oy9-hoy ba 0.0000 0.0000 2.0128 0.9290 """ if """ $(is_typelabel(angle,hoy-oy9-ay1)) """ then """ angle_coeff hoy-oy9-ay1 126.0000 45.0000 0.0000 0.0000 """ """ angle_coeff hoy-oy9-ay1 bb 0.0000 2.0128 0.9290 """ """ angle_coeff hoy-oy9-ay1 ba 0.0000 0.0000 2.0128 0.9290 """ if """ $(is_typelabel(angle,ay1-oy5-ay2)) """ then """ angle_coeff ay1-oy5-ay2 101.6000 170.0000 0.0000 0.0000 """ """ angle_coeff ay1-oy5-ay2 bb 0.0000 2.0234 2.0433 """ """ angle_coeff ay1-oy5-ay2 ba 0.0000 0.0000 2.0234 2.0433 """ if """ $(is_typelabel(angle,ay2-oy5-ay1)) """ then """ angle_coeff ay2-oy5-ay1 101.6000 170.0000 0.0000 0.0000 """ """ angle_coeff ay2-oy5-ay1 bb 0.0000 2.0234 2.0433 """ """ angle_coeff ay2-oy5-ay1 ba 0.0000 0.0000 2.0234 2.0433 """ if """ $(is_typelabel(angle,ay1-oy5-hok)) """ then """ angle_coeff ay1-oy5-hok 126.0000 45.0000 0.0000 0.0000 """ """ angle_coeff ay1-oy5-hok bb 0.0000 2.0234 0.9290 """ """ angle_coeff ay1-oy5-hok ba 0.0000 0.0000 2.0234 0.9290 """ if """ $(is_typelabel(angle,hok-oy5-ay1)) """ then """ angle_coeff hok-oy5-ay1 126.0000 45.0000 0.0000 0.0000 """ """ angle_coeff hok-oy5-ay1 bb 0.0000 2.0234 0.9290 """ """ angle_coeff hok-oy5-ay1 ba 0.0000 0.0000 2.0234 0.9290 """ if """ $(is_typelabel(angle,ay1-oy4-ay2)) """ then """ angle_coeff ay1-oy4-ay2 101.6000 170.0000 0.0000 0.0000 """ """ angle_coeff ay1-oy4-ay2 bb 0.0000 2.0412 2.0212 """ """ angle_coeff ay1-oy4-ay2 ba 0.0000 0.0000 2.0412 2.0212 """ if """ $(is_typelabel(angle,ay2-oy4-ay1)) """ then """ angle_coeff ay2-oy4-ay1 101.6000 170.0000 0.0000 0.0000 """ """ angle_coeff ay2-oy4-ay1 bb 0.0000 2.0412 2.0212 """ """ angle_coeff ay2-oy4-ay1 ba 0.0000 0.0000 2.0412 2.0212 """ if """ $(is_typelabel(angle,ay2-oy4-hok)) """ then """ angle_coeff ay2-oy4-hok 126.0000 45.0000 0.0000 0.0000 """ """ angle_coeff ay2-oy4-hok bb 0.0000 2.0212 0.9290 """ """ angle_coeff ay2-oy4-hok ba 0.0000 0.0000 2.0212 0.9290 """ if """ $(is_typelabel(angle,hok-oy4-ay2)) """ then """ angle_coeff hok-oy4-ay2 126.0000 45.0000 0.0000 0.0000 """ """ angle_coeff hok-oy4-ay2 bb 0.0000 2.0212 0.9290 """ """ angle_coeff hok-oy4-ay2 ba 0.0000 0.0000 2.0212 0.9290 """ if """ $(is_typelabel(angle,ay1-oy6-ay2)) """ then """ angle_coeff ay1-oy6-ay2 103.0000 170.0000 0.0000 0.0000 """ """ angle_coeff ay1-oy6-ay2 bb 0.0000 2.0170 2.0128 """ """ angle_coeff ay1-oy6-ay2 ba 0.0000 0.0000 2.0170 2.0128 """ if """ $(is_typelabel(angle,ay2-oy6-ay1)) """ then """ angle_coeff ay2-oy6-ay1 103.0000 170.0000 0.0000 0.0000 """ """ angle_coeff ay2-oy6-ay1 bb 0.0000 2.0170 2.0128 """ """ angle_coeff ay2-oy6-ay1 ba 0.0000 0.0000 2.0170 2.0128 """ if """ $(is_typelabel(angle,ay1-oy6-hok)) """ then """ angle_coeff ay1-oy6-hok 126.0000 45.0000 0.0000 0.0000 """ """ angle_coeff ay1-oy6-hok bb 0.0000 2.0170 0.9290 """ """ angle_coeff ay1-oy6-hok ba 0.0000 0.0000 2.0170 0.9290 """ if """ $(is_typelabel(angle,hok-oy6-ay1)) """ then """ angle_coeff hok-oy6-ay1 126.0000 45.0000 0.0000 0.0000 """ """ angle_coeff hok-oy6-ay1 bb 0.0000 2.0170 0.9290 """ """ angle_coeff hok-oy6-ay1 ba 0.0000 0.0000 2.0170 0.9290 """ if """ $(is_typelabel(angle,oy1-sy1-oc24)) """ then """ angle_coeff oy1-sy1-oc24 109.5000 100.0000 0.0000 0.0000 """ """ angle_coeff oy1-sy1-oc24 bb 0.0000 1.7262 1.6800 """ """ angle_coeff oy1-sy1-oc24 ba 0.0000 0.0000 1.7262 1.6800 """ if """ $(is_typelabel(angle,oc24-sy1-oy1)) """ then """ angle_coeff oc24-sy1-oy1 109.5000 100.0000 0.0000 0.0000 """ """ angle_coeff oc24-sy1-oy1 bb 0.0000 1.7262 1.6800 """ """ angle_coeff oc24-sy1-oy1 ba 0.0000 0.0000 1.7262 1.6800 """ if """ $(is_typelabel(angle,oy1-sy1-oy3)) """ then """ angle_coeff oy1-sy1-oy3 107.0000 170.0000 0.0000 0.0000 """ """ angle_coeff oy1-sy1-oy3 bb 0.0000 1.7262 1.7430 """ """ angle_coeff oy1-sy1-oy3 ba 0.0000 0.0000 1.7262 1.7430 """ if """ $(is_typelabel(angle,oy3-sy1-oy1)) """ then """ angle_coeff oy3-sy1-oy1 107.0000 170.0000 0.0000 0.0000 """ """ angle_coeff oy3-sy1-oy1 bb 0.0000 1.7262 1.7430 """ """ angle_coeff oy3-sy1-oy1 ba 0.0000 0.0000 1.7262 1.7430 """ if """ $(is_typelabel(angle,oy7-sy1-oc24)) """ then """ angle_coeff oy7-sy1-oc24 109.5000 100.0000 0.0000 0.0000 """ """ angle_coeff oy7-sy1-oc24 bb 0.0000 1.7315 1.6800 """ """ angle_coeff oy7-sy1-oc24 ba 0.0000 0.0000 1.7315 1.6800 """ if """ $(is_typelabel(angle,oc24-sy1-oy7)) """ then """ angle_coeff oc24-sy1-oy7 109.5000 100.0000 0.0000 0.0000 """ """ angle_coeff oc24-sy1-oy7 bb 0.0000 1.7315 1.6800 """ """ angle_coeff oc24-sy1-oy7 ba 0.0000 0.0000 1.7315 1.6800 """ if """ $(is_typelabel(angle,oy3-sy1-oc24)) """ then """ angle_coeff oy3-sy1-oc24 109.5000 100.0000 0.0000 0.0000 """ """ angle_coeff oy3-sy1-oc24 bb 0.0000 1.7430 1.6800 """ """ angle_coeff oy3-sy1-oc24 ba 0.0000 0.0000 1.7430 1.6800 """ if """ $(is_typelabel(angle,oc24-sy1-oy3)) """ then """ angle_coeff oc24-sy1-oy3 109.5000 100.0000 0.0000 0.0000 """ """ angle_coeff oc24-sy1-oy3 bb 0.0000 1.7430 1.6800 """ """ angle_coeff oc24-sy1-oy3 ba 0.0000 0.0000 1.7430 1.6800 """ if """ $(is_typelabel(angle,oy8-sy2-oc24)) """ then """ angle_coeff oy8-sy2-oc24 109.5000 100.0000 0.0000 0.0000 """ """ angle_coeff oy8-sy2-oc24 bb 0.0000 1.7304 1.6800 """ """ angle_coeff oy8-sy2-oc24 ba 0.0000 0.0000 1.7304 1.6800 """ if """ $(is_typelabel(angle,oc24-sy2-oy8)) """ then """ angle_coeff oc24-sy2-oy8 109.5000 100.0000 0.0000 0.0000 """ """ angle_coeff oc24-sy2-oy8 bb 0.0000 1.7304 1.6800 """ """ angle_coeff oc24-sy2-oy8 ba 0.0000 0.0000 1.7304 1.6800 """ if """ $(is_typelabel(angle,oc24-sy2-oc24)) """ then """ angle_coeff oc24-sy2-oc24 109.5000 100.0000 0.0000 0.0000 """ """ angle_coeff oc24-sy2-oc24 bb 0.0000 1.6800 1.6800 """ """ angle_coeff oc24-sy2-oc24 ba 0.0000 0.0000 1.6800 1.6800 """ if """ $(is_typelabel(angle,oy2-sy2-oc24)) """ then """ angle_coeff oy2-sy2-oc24 109.5000 100.0000 0.0000 0.0000 """ """ angle_coeff oy2-sy2-oc24 bb 0.0000 1.7230 1.6800 """ """ angle_coeff oy2-sy2-oc24 ba 0.0000 0.0000 1.7230 1.6800 """ if """ $(is_typelabel(angle,oc24-sy2-oy2)) """ then """ angle_coeff oc24-sy2-oy2 109.5000 100.0000 0.0000 0.0000 """ """ angle_coeff oc24-sy2-oy2 bb 0.0000 1.7230 1.6800 """ """ angle_coeff oc24-sy2-oy2 ba 0.0000 0.0000 1.7230 1.6800 """ if """ $(is_typelabel(angle,sy2-oc24-hoy)) """ then """ angle_coeff sy2-oc24-hoy 115.0000 50.0000 0.0000 0.0000 """ """ angle_coeff sy2-oc24-hoy bb 0.0000 1.6800 0.9450 """ """ angle_coeff sy2-oc24-hoy ba 0.0000 0.0000 1.6800 0.9450 """ if """ $(is_typelabel(angle,hoy-oc24-sy2)) """ then """ angle_coeff hoy-oc24-sy2 115.0000 50.0000 0.0000 0.0000 """ """ angle_coeff hoy-oc24-sy2 bb 0.0000 1.6800 0.9450 """ """ angle_coeff hoy-oc24-sy2 ba 0.0000 0.0000 1.6800 0.9450 """ if """ $(is_typelabel(angle,sy1-oc24-hoy)) """ then """ angle_coeff sy1-oc24-hoy 115.0000 50.0000 0.0000 0.0000 """ """ angle_coeff sy1-oc24-hoy bb 0.0000 1.6800 0.9450 """ """ angle_coeff sy1-oc24-hoy ba 0.0000 0.0000 1.6800 0.9450 """ if """ $(is_typelabel(angle,hoy-oc24-sy1)) """ then """ angle_coeff hoy-oc24-sy1 115.0000 50.0000 0.0000 0.0000 """ """ angle_coeff hoy-oc24-sy1 bb 0.0000 1.6800 0.9450 """ """ angle_coeff hoy-oc24-sy1 ba 0.0000 0.0000 1.6800 0.9450 """ if """ $(is_typelabel(angle,oy2-sy1-oy4)) """ then """ angle_coeff oy2-sy1-oy4 112.5000 170.0000 0.0000 0.0000 """ """ angle_coeff oy2-sy1-oy4 bb 0.0000 1.7167 1.7315 """ """ angle_coeff oy2-sy1-oy4 ba 0.0000 0.0000 1.7167 1.7315 """ if """ $(is_typelabel(angle,oy4-sy1-oy2)) """ then """ angle_coeff oy4-sy1-oy2 112.5000 170.0000 0.0000 0.0000 """ """ angle_coeff oy4-sy1-oy2 bb 0.0000 1.7167 1.7315 """ """ angle_coeff oy4-sy1-oy2 ba 0.0000 0.0000 1.7167 1.7315 """ if """ $(is_typelabel(angle,oy3-sy1-oy4)) """ then """ angle_coeff oy3-sy1-oy4 110.3000 170.0000 0.0000 0.0000 """ """ angle_coeff oy3-sy1-oy4 bb 0.0000 1.7430 1.7315 """ """ angle_coeff oy3-sy1-oy4 ba 0.0000 0.0000 1.7430 1.7315 """ if """ $(is_typelabel(angle,oy4-sy1-oy3)) """ then """ angle_coeff oy4-sy1-oy3 110.3000 170.0000 0.0000 0.0000 """ """ angle_coeff oy4-sy1-oy3 bb 0.0000 1.7430 1.7315 """ """ angle_coeff oy4-sy1-oy3 ba 0.0000 0.0000 1.7430 1.7315 """ if """ $(is_typelabel(angle,oy4-sy1-oc24)) """ then """ angle_coeff oy4-sy1-oc24 109.5000 100.0000 0.0000 0.0000 """ """ angle_coeff oy4-sy1-oc24 bb 0.0000 1.7315 1.6800 """ """ angle_coeff oy4-sy1-oc24 ba 0.0000 0.0000 1.7315 1.6800 """ if """ $(is_typelabel(angle,oc24-sy1-oy4)) """ then """ angle_coeff oc24-sy1-oy4 109.5000 100.0000 0.0000 0.0000 """ """ angle_coeff oc24-sy1-oy4 bb 0.0000 1.7315 1.6800 """ """ angle_coeff oc24-sy1-oy4 ba 0.0000 0.0000 1.7315 1.6800 """ if """ $(is_typelabel(angle,oy2-sy1-oc24)) """ then """ angle_coeff oy2-sy1-oc24 109.5000 100.0000 0.0000 0.0000 """ """ angle_coeff oy2-sy1-oc24 bb 0.0000 1.7167 1.6800 """ """ angle_coeff oy2-sy1-oc24 ba 0.0000 0.0000 1.7167 1.6800 """ if """ $(is_typelabel(angle,oc24-sy1-oy2)) """ then """ angle_coeff oc24-sy1-oy2 109.5000 100.0000 0.0000 0.0000 """ """ angle_coeff oc24-sy1-oy2 bb 0.0000 1.7167 1.6800 """ """ angle_coeff oc24-sy1-oy2 ba 0.0000 0.0000 1.7167 1.6800 """ if """ $(is_typelabel(angle,oy1-sy2-oy5)) """ then """ angle_coeff oy1-sy2-oy5 110.2000 170.0000 0.0000 0.0000 """ """ angle_coeff oy1-sy2-oy5 bb 0.0000 1.7283 1.7304 """ """ angle_coeff oy1-sy2-oy5 ba 0.0000 0.0000 1.7283 1.7304 """ if """ $(is_typelabel(angle,oy5-sy2-oy1)) """ then """ angle_coeff oy5-sy2-oy1 110.2000 170.0000 0.0000 0.0000 """ """ angle_coeff oy5-sy2-oy1 bb 0.0000 1.7283 1.7304 """ """ angle_coeff oy5-sy2-oy1 ba 0.0000 0.0000 1.7283 1.7304 """ if """ $(is_typelabel(angle,oy3-sy2-oy5)) """ then """ angle_coeff oy3-sy2-oy5 110.4000 170.0000 0.0000 0.0000 """ """ angle_coeff oy3-sy2-oy5 bb 0.0000 1.7230 1.7304 """ """ angle_coeff oy3-sy2-oy5 ba 0.0000 0.0000 1.7230 1.7304 """ if """ $(is_typelabel(angle,oy5-sy2-oy3)) """ then """ angle_coeff oy5-sy2-oy3 110.4000 170.0000 0.0000 0.0000 """ """ angle_coeff oy5-sy2-oy3 bb 0.0000 1.7230 1.7304 """ """ angle_coeff oy5-sy2-oy3 ba 0.0000 0.0000 1.7230 1.7304 """ if """ $(is_typelabel(angle,oy2-sy2-oy5)) """ then """ angle_coeff oy2-sy2-oy5 112.2000 170.0000 0.0000 0.0000 """ """ angle_coeff oy2-sy2-oy5 bb 0.0000 1.7230 1.7304 """ """ angle_coeff oy2-sy2-oy5 ba 0.0000 0.0000 1.7230 1.7304 """ if """ $(is_typelabel(angle,oy5-sy2-oy2)) """ then """ angle_coeff oy5-sy2-oy2 112.2000 170.0000 0.0000 0.0000 """ """ angle_coeff oy5-sy2-oy2 bb 0.0000 1.7230 1.7304 """ """ angle_coeff oy5-sy2-oy2 ba 0.0000 0.0000 1.7230 1.7304 """ if """ $(is_typelabel(angle,ay1-oy4-sy1)) """ then """ angle_coeff ay1-oy4-sy1 127.5000 170.0000 0.0000 0.0000 """ """ angle_coeff ay1-oy4-sy1 bb 0.0000 2.0412 1.7315 """ """ angle_coeff ay1-oy4-sy1 ba 0.0000 0.0000 2.0412 1.7315 """ if """ $(is_typelabel(angle,sy1-oy4-ay1)) """ then """ angle_coeff sy1-oy4-ay1 127.5000 170.0000 0.0000 0.0000 """ """ angle_coeff sy1-oy4-ay1 bb 0.0000 2.0412 1.7315 """ """ angle_coeff sy1-oy4-ay1 ba 0.0000 0.0000 2.0412 1.7315 """ if """ $(is_typelabel(angle,ay2-oy5-sy2)) """ then """ angle_coeff ay2-oy5-sy2 127.2000 170.0000 0.0000 0.0000 """ """ angle_coeff ay2-oy5-sy2 bb 0.0000 2.0433 1.7304 """ """ angle_coeff ay2-oy5-sy2 ba 0.0000 0.0000 2.0433 1.7304 """ if """ $(is_typelabel(angle,sy2-oy5-ay2)) """ then """ angle_coeff sy2-oy5-ay2 127.2000 170.0000 0.0000 0.0000 """ """ angle_coeff sy2-oy5-ay2 bb 0.0000 2.0433 1.7304 """ """ angle_coeff sy2-oy5-ay2 ba 0.0000 0.0000 2.0433 1.7304 """ if """ $(is_typelabel(angle,ay1-oy5-sy2)) """ then """ angle_coeff ay1-oy5-sy2 123.8000 170.0000 0.0000 0.0000 """ """ angle_coeff ay1-oy5-sy2 bb 0.0000 2.0234 1.7304 """ """ angle_coeff ay1-oy5-sy2 ba 0.0000 0.0000 2.0234 1.7304 """ if """ $(is_typelabel(angle,sy2-oy5-ay1)) """ then """ angle_coeff sy2-oy5-ay1 123.8000 170.0000 0.0000 0.0000 """ """ angle_coeff sy2-oy5-ay1 bb 0.0000 2.0234 1.7304 """ """ angle_coeff sy2-oy5-ay1 ba 0.0000 0.0000 2.0234 1.7304 """ if """ $(is_typelabel(angle,ay1-oy6-hoy)) """ then """ angle_coeff ay1-oy6-hoy 126.0000 45.0000 0.0000 0.0000 """ """ angle_coeff ay1-oy6-hoy bb 0.0000 2.0170 0.9290 """ """ angle_coeff ay1-oy6-hoy ba 0.0000 0.0000 2.0170 0.9290 """ if """ $(is_typelabel(angle,hoy-oy6-ay1)) """ then """ angle_coeff hoy-oy6-ay1 126.0000 45.0000 0.0000 0.0000 """ """ angle_coeff hoy-oy6-ay1 bb 0.0000 2.0170 0.9290 """ """ angle_coeff hoy-oy6-ay1 ba 0.0000 0.0000 2.0170 0.9290 """ if """ $(is_typelabel(angle,ay2-oy6-hoy)) """ then """ angle_coeff ay2-oy6-hoy 126.0000 45.0000 0.0000 0.0000 """ """ angle_coeff ay2-oy6-hoy bb 0.0000 2.0128 0.9290 """ """ angle_coeff ay2-oy6-hoy ba 0.0000 0.0000 2.0128 0.9290 """ if """ $(is_typelabel(angle,hoy-oy6-ay2)) """ then """ angle_coeff hoy-oy6-ay2 126.0000 45.0000 0.0000 0.0000 """ """ angle_coeff hoy-oy6-ay2 bb 0.0000 2.0128 0.9290 """ """ angle_coeff hoy-oy6-ay2 ba 0.0000 0.0000 2.0128 0.9290 """ if """ $(is_typelabel(angle,oy1-sy1-oy4)) """ then """ angle_coeff oy1-sy1-oy4 110.0000 170.0000 0.0000 0.0000 """ """ angle_coeff oy1-sy1-oy4 bb 0.0000 1.7262 1.7315 """ """ angle_coeff oy1-sy1-oy4 ba 0.0000 0.0000 1.7262 1.7315 """ if """ $(is_typelabel(angle,oy4-sy1-oy1)) """ then """ angle_coeff oy4-sy1-oy1 110.0000 170.0000 0.0000 0.0000 """ """ angle_coeff oy4-sy1-oy1 bb 0.0000 1.7262 1.7315 """ """ angle_coeff oy4-sy1-oy1 ba 0.0000 0.0000 1.7262 1.7315 """ if """ $(is_typelabel(angle,oy5-sy2-oc24)) """ then """ angle_coeff oy5-sy2-oc24 109.5000 100.0000 0.0000 0.0000 """ """ angle_coeff oy5-sy2-oc24 bb 0.0000 1.7304 1.6800 """ """ angle_coeff oy5-sy2-oc24 ba 0.0000 0.0000 1.7304 1.6800 """ if """ $(is_typelabel(angle,oc24-sy2-oy5)) """ then """ angle_coeff oc24-sy2-oy5 109.5000 100.0000 0.0000 0.0000 """ """ angle_coeff oc24-sy2-oy5 bb 0.0000 1.7304 1.6800 """ """ angle_coeff oc24-sy2-oy5 ba 0.0000 0.0000 1.7304 1.6800 """ if """ $(is_typelabel(angle,oy1-sy2-oc24)) """ then """ angle_coeff oy1-sy2-oc24 109.5000 100.0000 0.0000 0.0000 """ """ angle_coeff oy1-sy2-oc24 bb 0.0000 1.7283 1.6800 """ """ angle_coeff oy1-sy2-oc24 ba 0.0000 0.0000 1.7283 1.6800 """ if """ $(is_typelabel(angle,oc24-sy2-oy1)) """ then """ angle_coeff oc24-sy2-oy1 109.5000 100.0000 0.0000 0.0000 """ """ angle_coeff oc24-sy2-oy1 bb 0.0000 1.7283 1.6800 """ """ angle_coeff oc24-sy2-oy1 ba 0.0000 0.0000 1.7283 1.6800 """ if """ $(is_typelabel(angle,oy3-sy2-oc24)) """ then """ angle_coeff oy3-sy2-oc24 109.5000 100.0000 0.0000 0.0000 """ """ angle_coeff oy3-sy2-oc24 bb 0.0000 1.7230 1.6800 """ """ angle_coeff oy3-sy2-oc24 ba 0.0000 0.0000 1.7230 1.6800 """ if """ $(is_typelabel(angle,oc24-sy2-oy3)) """ then """ angle_coeff oc24-sy2-oy3 109.5000 100.0000 0.0000 0.0000 """ """ angle_coeff oc24-sy2-oy3 bb 0.0000 1.7230 1.6800 """ """ angle_coeff oc24-sy2-oy3 ba 0.0000 0.0000 1.7230 1.6800 """ if """ $(is_typelabel(angle,ay2-oy4-sy1)) """ then """ angle_coeff ay2-oy4-sy1 123.7000 170.0000 0.0000 0.0000 """ """ angle_coeff ay2-oy4-sy1 bb 0.0000 2.0212 1.7315 """ """ angle_coeff ay2-oy4-sy1 ba 0.0000 0.0000 2.0212 1.7315 """ if """ $(is_typelabel(angle,sy1-oy4-ay2)) """ then """ angle_coeff sy1-oy4-ay2 123.7000 170.0000 0.0000 0.0000 """ """ angle_coeff sy1-oy4-ay2 bb 0.0000 2.0212 1.7315 """ """ angle_coeff sy1-oy4-ay2 ba 0.0000 0.0000 2.0212 1.7315 """ if """ $(is_typelabel(angle,oc24-sy1-oc24)) """ then """ angle_coeff oc24-sy1-oc24 109.5000 100.0000 0.0000 0.0000 """ """ angle_coeff oc24-sy1-oc24 bb 0.0000 1.6800 1.6800 """ """ angle_coeff oc24-sy1-oc24 ba 0.0000 0.0000 1.6800 1.6800 """ if """ $(is_typelabel(angle,oap1-pap-oap1)) """ then """ angle_coeff oap1-pap-oap1 109.4700 125.0000 0.0000 0.0000 """ """ angle_coeff oap1-pap-oap1 bb 0.0000 1.5700 1.5700 """ """ angle_coeff oap1-pap-oap1 ba 0.0000 0.0000 1.5700 1.5700 """ if """ $(is_typelabel(angle,pap-oap1-hop)) """ then """ angle_coeff pap-oap1-hop 115.0000 50.0000 0.0000 0.0000 """ """ angle_coeff pap-oap1-hop bb 0.0000 1.5700 0.9400 """ """ angle_coeff pap-oap1-hop ba 0.0000 0.0000 1.5700 0.9400 """ if """ $(is_typelabel(angle,hop-oap1-pap)) """ then """ angle_coeff hop-oap1-pap 115.0000 50.0000 0.0000 0.0000 """ """ angle_coeff hop-oap1-pap bb 0.0000 1.5700 0.9400 """ """ angle_coeff hop-oap1-pap ba 0.0000 0.0000 1.5700 0.9400 """ if """ $(is_typelabel(angle,oc15-s_m-oc15)) """ then """ angle_coeff oc15-s_m-oc15 109.4700 135.0000 0.0000 0.0000 """ """ angle_coeff oc15-s_m-oc15 bb 0.0000 1.5000 1.5000 """ """ angle_coeff oc15-s_m-oc15 ba 0.0000 0.0000 1.5000 1.5000 """ if """ $(is_typelabel(angle,h*-o*-h*)) """ then """ angle_coeff h*-o*-h* 103.7000 49.8400 -11.6000 -8.0000 """ """ angle_coeff h*-o*-h* bb -9.5000 0.9700 0.9700 """ """ angle_coeff h*-o*-h* ba 22.3500 22.3500 0.9700 0.9700 """ if """ $(is_typelabel(angle,oc12-sc2-oc12)) """ then """ angle_coeff oc12-sc2-oc12 100.2000 170.0000 0.0000 0.0000 """ """ angle_coeff oc12-sc2-oc12 bb 0.0000 1.6900 1.6900 """ """ angle_coeff oc12-sc2-oc12 ba 0.0000 0.0000 1.6900 1.6900 """ if """ $(is_typelabel(angle,oc12-sc2-oc13)) """ then """ angle_coeff oc12-sc2-oc13 111.5000 170.0000 0.0000 0.0000 """ """ angle_coeff oc12-sc2-oc13 bb 0.0000 1.6900 1.6200 """ """ angle_coeff oc12-sc2-oc13 ba 0.0000 0.0000 1.6900 1.6200 """ if """ $(is_typelabel(angle,oc13-sc2-oc12)) """ then """ angle_coeff oc13-sc2-oc12 111.5000 170.0000 0.0000 0.0000 """ """ angle_coeff oc13-sc2-oc12 bb 0.0000 1.6900 1.6200 """ """ angle_coeff oc13-sc2-oc12 ba 0.0000 0.0000 1.6900 1.6200 """ if """ $(is_typelabel(angle,oc13-sc2-oc13)) """ then """ angle_coeff oc13-sc2-oc13 112.5000 170.0000 0.0000 0.0000 """ """ angle_coeff oc13-sc2-oc13 bb 0.0000 1.6200 1.6200 """ """ angle_coeff oc13-sc2-oc13 ba 0.0000 0.0000 1.6200 1.6200 """ if """ $(is_typelabel(angle,oc12-sc3-oc14)) """ then """ angle_coeff oc12-sc3-oc14 111.0000 170.0000 0.0000 0.0000 """ """ angle_coeff oc12-sc3-oc14 bb 0.0000 1.6900 1.6880 """ """ angle_coeff oc12-sc3-oc14 ba 0.0000 0.0000 1.6900 1.6880 """ if """ $(is_typelabel(angle,oc14-sc3-oc12)) """ then """ angle_coeff oc14-sc3-oc12 111.0000 170.0000 0.0000 0.0000 """ """ angle_coeff oc14-sc3-oc12 bb 0.0000 1.6900 1.6880 """ """ angle_coeff oc14-sc3-oc12 ba 0.0000 0.0000 1.6900 1.6880 """ if """ $(is_typelabel(angle,oc12-sc3-oc22)) """ then """ angle_coeff oc12-sc3-oc22 107.0000 170.0000 0.0000 0.0000 """ """ angle_coeff oc12-sc3-oc22 bb 0.0000 1.6900 1.6300 """ """ angle_coeff oc12-sc3-oc22 ba 0.0000 0.0000 1.6900 1.6300 """ if """ $(is_typelabel(angle,oc22-sc3-oc12)) """ then """ angle_coeff oc22-sc3-oc12 107.0000 170.0000 0.0000 0.0000 """ """ angle_coeff oc22-sc3-oc12 bb 0.0000 1.6900 1.6300 """ """ angle_coeff oc22-sc3-oc12 ba 0.0000 0.0000 1.6900 1.6300 """ if """ $(is_typelabel(angle,oc14-sc3-oc22)) """ then """ angle_coeff oc14-sc3-oc22 111.0000 170.0000 0.0000 0.0000 """ """ angle_coeff oc14-sc3-oc22 bb 0.0000 1.6880 1.6300 """ """ angle_coeff oc14-sc3-oc22 ba 0.0000 0.0000 1.6880 1.6300 """ if """ $(is_typelabel(angle,oc22-sc3-oc14)) """ then """ angle_coeff oc22-sc3-oc14 111.0000 170.0000 0.0000 0.0000 """ """ angle_coeff oc22-sc3-oc14 bb 0.0000 1.6880 1.6300 """ """ angle_coeff oc22-sc3-oc14 ba 0.0000 0.0000 1.6880 1.6300 """ if """ $(is_typelabel(angle,sc2-oc12-sc3)) """ then """ angle_coeff sc2-oc12-sc3 139.0000 170.0000 0.0000 0.0000 """ """ angle_coeff sc2-oc12-sc3 bb 0.0000 1.6900 1.6900 """ """ angle_coeff sc2-oc12-sc3 ba 0.0000 0.0000 1.6900 1.6900 """ if """ $(is_typelabel(angle,sc3-oc12-sc2)) """ then """ angle_coeff sc3-oc12-sc2 139.0000 170.0000 0.0000 0.0000 """ """ angle_coeff sc3-oc12-sc2 bb 0.0000 1.6900 1.6900 """ """ angle_coeff sc3-oc12-sc2 ba 0.0000 0.0000 1.6900 1.6900 """ if """ $(is_typelabel(angle,sc2-oc12-sc2)) """ then """ angle_coeff sc2-oc12-sc2 144.0000 170.0000 0.0000 0.0000 """ """ angle_coeff sc2-oc12-sc2 bb 0.0000 1.6900 1.6900 """ """ angle_coeff sc2-oc12-sc2 ba 0.0000 0.0000 1.6900 1.6900 """ if """ $(is_typelabel(angle,hoy-oc14-sc3)) """ then """ angle_coeff hoy-oc14-sc3 125.0000 50.0000 0.0000 0.0000 """ """ angle_coeff hoy-oc14-sc3 bb 0.0000 0.9450 1.6880 """ """ angle_coeff hoy-oc14-sc3 ba 0.0000 0.0000 0.9450 1.6880 """ if """ $(is_typelabel(angle,sc3-oc14-hoy)) """ then """ angle_coeff sc3-oc14-hoy 125.0000 50.0000 0.0000 0.0000 """ """ angle_coeff sc3-oc14-hoy bb 0.0000 0.9450 1.6880 """ """ angle_coeff sc3-oc14-hoy ba 0.0000 0.0000 0.9450 1.6880 """ if """ $(is_typelabel(angle,oc18-ac3-oc16)) """ then """ angle_coeff oc18-ac3-oc16 95.3000 170.0000 0.0000 0.0000 """ """ angle_coeff oc18-ac3-oc16 bb 0.0000 1.9600 1.9600 """ """ angle_coeff oc18-ac3-oc16 ba 0.0000 0.0000 1.9600 1.9600 """ if """ $(is_typelabel(angle,oc16-ac3-oc18)) """ then """ angle_coeff oc16-ac3-oc18 95.3000 170.0000 0.0000 0.0000 """ """ angle_coeff oc16-ac3-oc18 bb 0.0000 1.9600 1.9600 """ """ angle_coeff oc16-ac3-oc18 ba 0.0000 0.0000 1.9600 1.9600 """ if """ $(is_typelabel(angle,oc21-ac3-oc18)) """ then """ angle_coeff oc21-ac3-oc18 95.3000 170.0000 0.0000 0.0000 """ """ angle_coeff oc21-ac3-oc18 bb 0.0000 1.9600 1.9600 """ """ angle_coeff oc21-ac3-oc18 ba 0.0000 0.0000 1.9600 1.9600 """ if """ $(is_typelabel(angle,oc18-ac3-oc21)) """ then """ angle_coeff oc18-ac3-oc21 95.3000 170.0000 0.0000 0.0000 """ """ angle_coeff oc18-ac3-oc21 bb 0.0000 1.9600 1.9600 """ """ angle_coeff oc18-ac3-oc21 ba 0.0000 0.0000 1.9600 1.9600 """ if """ $(is_typelabel(angle,oc18-ac3-oc19)) """ then """ angle_coeff oc18-ac3-oc19 180.0000 170.0000 0.0000 0.0000 """ """ angle_coeff oc18-ac3-oc19 bb 0.0000 1.9600 1.9600 """ """ angle_coeff oc18-ac3-oc19 ba 0.0000 0.0000 1.9600 1.9600 """ if """ $(is_typelabel(angle,oc19-ac3-oc18)) """ then """ angle_coeff oc19-ac3-oc18 180.0000 170.0000 0.0000 0.0000 """ """ angle_coeff oc19-ac3-oc18 bb 0.0000 1.9600 1.9600 """ """ angle_coeff oc19-ac3-oc18 ba 0.0000 0.0000 1.9600 1.9600 """ if """ $(is_typelabel(angle,oc18-ac3-oc17)) """ then """ angle_coeff oc18-ac3-oc17 84.7000 170.0000 0.0000 0.0000 """ """ angle_coeff oc18-ac3-oc17 bb 0.0000 1.9600 1.9600 """ """ angle_coeff oc18-ac3-oc17 ba 0.0000 0.0000 1.9600 1.9600 """ if """ $(is_typelabel(angle,oc17-ac3-oc18)) """ then """ angle_coeff oc17-ac3-oc18 84.7000 170.0000 0.0000 0.0000 """ """ angle_coeff oc17-ac3-oc18 bb 0.0000 1.9600 1.9600 """ """ angle_coeff oc17-ac3-oc18 ba 0.0000 0.0000 1.9600 1.9600 """ if """ $(is_typelabel(angle,oc18-ac3-oc20)) """ then """ angle_coeff oc18-ac3-oc20 84.7000 170.0000 0.0000 0.0000 """ """ angle_coeff oc18-ac3-oc20 bb 0.0000 1.9600 1.9600 """ """ angle_coeff oc18-ac3-oc20 ba 0.0000 0.0000 1.9600 1.9600 """ if """ $(is_typelabel(angle,oc20-ac3-oc18)) """ then """ angle_coeff oc20-ac3-oc18 84.7000 170.0000 0.0000 0.0000 """ """ angle_coeff oc20-ac3-oc18 bb 0.0000 1.9600 1.9600 """ """ angle_coeff oc20-ac3-oc18 ba 0.0000 0.0000 1.9600 1.9600 """ if """ $(is_typelabel(angle,oc21-ac3-oc16)) """ then """ angle_coeff oc21-ac3-oc16 95.3000 170.0000 0.0000 0.0000 """ """ angle_coeff oc21-ac3-oc16 bb 0.0000 1.9600 1.9600 """ """ angle_coeff oc21-ac3-oc16 ba 0.0000 0.0000 1.9600 1.9600 """ if """ $(is_typelabel(angle,oc16-ac3-oc21)) """ then """ angle_coeff oc16-ac3-oc21 95.3000 170.0000 0.0000 0.0000 """ """ angle_coeff oc16-ac3-oc21 bb 0.0000 1.9600 1.9600 """ """ angle_coeff oc16-ac3-oc21 ba 0.0000 0.0000 1.9600 1.9600 """ if """ $(is_typelabel(angle,oc16-ac3-oc19)) """ then """ angle_coeff oc16-ac3-oc19 84.7000 170.0000 0.0000 0.0000 """ """ angle_coeff oc16-ac3-oc19 bb 0.0000 1.9600 1.9600 """ """ angle_coeff oc16-ac3-oc19 ba 0.0000 0.0000 1.9600 1.9600 """ if """ $(is_typelabel(angle,oc19-ac3-oc16)) """ then """ angle_coeff oc19-ac3-oc16 84.7000 170.0000 0.0000 0.0000 """ """ angle_coeff oc19-ac3-oc16 bb 0.0000 1.9600 1.9600 """ """ angle_coeff oc19-ac3-oc16 ba 0.0000 0.0000 1.9600 1.9600 """ if """ $(is_typelabel(angle,oc16-ac3-oc17)) """ then """ angle_coeff oc16-ac3-oc17 180.0000 170.0000 0.0000 0.0000 """ """ angle_coeff oc16-ac3-oc17 bb 0.0000 1.9600 1.9600 """ """ angle_coeff oc16-ac3-oc17 ba 0.0000 0.0000 1.9600 1.9600 """ if """ $(is_typelabel(angle,oc17-ac3-oc16)) """ then """ angle_coeff oc17-ac3-oc16 180.0000 170.0000 0.0000 0.0000 """ """ angle_coeff oc17-ac3-oc16 bb 0.0000 1.9600 1.9600 """ """ angle_coeff oc17-ac3-oc16 ba 0.0000 0.0000 1.9600 1.9600 """ if """ $(is_typelabel(angle,oc16-ac3-oc20)) """ then """ angle_coeff oc16-ac3-oc20 84.7000 170.0000 0.0000 0.0000 """ """ angle_coeff oc16-ac3-oc20 bb 0.0000 1.9600 1.9600 """ """ angle_coeff oc16-ac3-oc20 ba 0.0000 0.0000 1.9600 1.9600 """ if """ $(is_typelabel(angle,oc20-ac3-oc16)) """ then """ angle_coeff oc20-ac3-oc16 84.7000 170.0000 0.0000 0.0000 """ """ angle_coeff oc20-ac3-oc16 bb 0.0000 1.9600 1.9600 """ """ angle_coeff oc20-ac3-oc16 ba 0.0000 0.0000 1.9600 1.9600 """ if """ $(is_typelabel(angle,oc21-ac3-oc19)) """ then """ angle_coeff oc21-ac3-oc19 84.7000 170.0000 0.0000 0.0000 """ """ angle_coeff oc21-ac3-oc19 bb 0.0000 1.9600 1.9600 """ """ angle_coeff oc21-ac3-oc19 ba 0.0000 0.0000 1.9600 1.9600 """ if """ $(is_typelabel(angle,oc19-ac3-oc21)) """ then """ angle_coeff oc19-ac3-oc21 84.7000 170.0000 0.0000 0.0000 """ """ angle_coeff oc19-ac3-oc21 bb 0.0000 1.9600 1.9600 """ """ angle_coeff oc19-ac3-oc21 ba 0.0000 0.0000 1.9600 1.9600 """ if """ $(is_typelabel(angle,oc21-ac3-oc17)) """ then """ angle_coeff oc21-ac3-oc17 84.7000 170.0000 0.0000 0.0000 """ """ angle_coeff oc21-ac3-oc17 bb 0.0000 1.9600 1.9600 """ """ angle_coeff oc21-ac3-oc17 ba 0.0000 0.0000 1.9600 1.9600 """ if """ $(is_typelabel(angle,oc17-ac3-oc21)) """ then """ angle_coeff oc17-ac3-oc21 84.7000 170.0000 0.0000 0.0000 """ """ angle_coeff oc17-ac3-oc21 bb 0.0000 1.9600 1.9600 """ """ angle_coeff oc17-ac3-oc21 ba 0.0000 0.0000 1.9600 1.9600 """ if """ $(is_typelabel(angle,oc21-ac3-oc20)) """ then """ angle_coeff oc21-ac3-oc20 180.0000 170.0000 0.0000 0.0000 """ """ angle_coeff oc21-ac3-oc20 bb 0.0000 1.9600 1.9600 """ """ angle_coeff oc21-ac3-oc20 ba 0.0000 0.0000 1.9600 1.9600 """ if """ $(is_typelabel(angle,oc20-ac3-oc21)) """ then """ angle_coeff oc20-ac3-oc21 180.0000 170.0000 0.0000 0.0000 """ """ angle_coeff oc20-ac3-oc21 bb 0.0000 1.9600 1.9600 """ """ angle_coeff oc20-ac3-oc21 ba 0.0000 0.0000 1.9600 1.9600 """ if """ $(is_typelabel(angle,oc19-ac3-oc17)) """ then """ angle_coeff oc19-ac3-oc17 95.3000 170.0000 0.0000 0.0000 """ """ angle_coeff oc19-ac3-oc17 bb 0.0000 1.9600 1.9600 """ """ angle_coeff oc19-ac3-oc17 ba 0.0000 0.0000 1.9600 1.9600 """ if """ $(is_typelabel(angle,oc17-ac3-oc19)) """ then """ angle_coeff oc17-ac3-oc19 95.3000 170.0000 0.0000 0.0000 """ """ angle_coeff oc17-ac3-oc19 bb 0.0000 1.9600 1.9600 """ """ angle_coeff oc17-ac3-oc19 ba 0.0000 0.0000 1.9600 1.9600 """ if """ $(is_typelabel(angle,oc20-ac3-oc19)) """ then """ angle_coeff oc20-ac3-oc19 95.3000 170.0000 0.0000 0.0000 """ """ angle_coeff oc20-ac3-oc19 bb 0.0000 1.9600 1.9600 """ """ angle_coeff oc20-ac3-oc19 ba 0.0000 0.0000 1.9600 1.9600 """ if """ $(is_typelabel(angle,oc19-ac3-oc20)) """ then """ angle_coeff oc19-ac3-oc20 95.3000 170.0000 0.0000 0.0000 """ """ angle_coeff oc19-ac3-oc20 bb 0.0000 1.9600 1.9600 """ """ angle_coeff oc19-ac3-oc20 ba 0.0000 0.0000 1.9600 1.9600 """ if """ $(is_typelabel(angle,oc20-ac3-oc17)) """ then """ angle_coeff oc20-ac3-oc17 95.3000 170.0000 0.0000 0.0000 """ """ angle_coeff oc20-ac3-oc17 bb 0.0000 1.9600 1.9600 """ """ angle_coeff oc20-ac3-oc17 ba 0.0000 0.0000 1.9600 1.9600 """ if """ $(is_typelabel(angle,oc17-ac3-oc20)) """ then """ angle_coeff oc17-ac3-oc20 95.3000 170.0000 0.0000 0.0000 """ """ angle_coeff oc17-ac3-oc20 bb 0.0000 1.9600 1.9600 """ """ angle_coeff oc17-ac3-oc20 ba 0.0000 0.0000 1.9600 1.9600 """ if """ $(is_typelabel(angle,hoy-oc21-ac3)) """ then """ angle_coeff hoy-oc21-ac3 140.0000 50.0000 0.0000 0.0000 """ """ angle_coeff hoy-oc21-ac3 bb 0.0000 0.9290 1.9600 """ """ angle_coeff hoy-oc21-ac3 ba 0.0000 0.0000 0.9290 1.9600 """ if """ $(is_typelabel(angle,ac3-oc21-hoy)) """ then """ angle_coeff ac3-oc21-hoy 140.0000 50.0000 0.0000 0.0000 """ """ angle_coeff ac3-oc21-hoy bb 0.0000 0.9290 1.9600 """ """ angle_coeff ac3-oc21-hoy ba 0.0000 0.0000 0.9290 1.9600 """ if """ $(is_typelabel(angle,hoy-oc18-ac3)) """ then """ angle_coeff hoy-oc18-ac3 140.0000 50.0000 0.0000 0.0000 """ """ angle_coeff hoy-oc18-ac3 bb 0.0000 0.9290 1.9600 """ """ angle_coeff hoy-oc18-ac3 ba 0.0000 0.0000 0.9290 1.9600 """ if """ $(is_typelabel(angle,ac3-oc18-hoy)) """ then """ angle_coeff ac3-oc18-hoy 140.0000 50.0000 0.0000 0.0000 """ """ angle_coeff ac3-oc18-hoy bb 0.0000 0.9290 1.9600 """ """ angle_coeff ac3-oc18-hoy ba 0.0000 0.0000 0.9290 1.9600 """ if """ $(is_typelabel(angle,oc12-sc3-oc12)) """ then """ angle_coeff oc12-sc3-oc12 107.0000 170.0000 0.0000 0.0000 """ """ angle_coeff oc12-sc3-oc12 bb 0.0000 1.6900 1.6900 """ """ angle_coeff oc12-sc3-oc12 ba 0.0000 0.0000 1.6900 1.6900 """ if """ $(is_typelabel(angle,hoy-oc16-ac3)) """ then """ angle_coeff hoy-oc16-ac3 140.0000 50.0000 0.0000 0.0000 """ """ angle_coeff hoy-oc16-ac3 bb 0.0000 0.9290 1.9600 """ """ angle_coeff hoy-oc16-ac3 ba 0.0000 0.0000 0.9290 1.9600 """ if """ $(is_typelabel(angle,ac3-oc16-hoy)) """ then """ angle_coeff ac3-oc16-hoy 140.0000 50.0000 0.0000 0.0000 """ """ angle_coeff ac3-oc16-hoy bb 0.0000 0.9290 1.9600 """ """ angle_coeff ac3-oc16-hoy ba 0.0000 0.0000 0.9290 1.9600 """ if """ $(is_typelabel(angle,hoy-oc20-ac3)) """ then """ angle_coeff hoy-oc20-ac3 140.0000 50.0000 0.0000 0.0000 """ """ angle_coeff hoy-oc20-ac3 bb 0.0000 0.9290 1.9600 """ """ angle_coeff hoy-oc20-ac3 ba 0.0000 0.0000 0.9290 1.9600 """ if """ $(is_typelabel(angle,ac3-oc20-hoy)) """ then """ angle_coeff ac3-oc20-hoy 140.0000 50.0000 0.0000 0.0000 """ """ angle_coeff ac3-oc20-hoy bb 0.0000 0.9290 1.9600 """ """ angle_coeff ac3-oc20-hoy ba 0.0000 0.0000 0.9290 1.9600 """ if """ $(is_typelabel(angle,hoy-oc19-ac3)) """ then """ angle_coeff hoy-oc19-ac3 140.0000 50.0000 0.0000 0.0000 """ """ angle_coeff hoy-oc19-ac3 bb 0.0000 0.9290 1.9600 """ """ angle_coeff hoy-oc19-ac3 ba 0.0000 0.0000 0.9290 1.9600 """ if """ $(is_typelabel(angle,ac3-oc19-hoy)) """ then """ angle_coeff ac3-oc19-hoy 140.0000 50.0000 0.0000 0.0000 """ """ angle_coeff ac3-oc19-hoy bb 0.0000 0.9290 1.9600 """ """ angle_coeff ac3-oc19-hoy ba 0.0000 0.0000 0.9290 1.9600 """ if """ $(is_typelabel(angle,hoy-oc17-ac3)) """ then """ angle_coeff hoy-oc17-ac3 140.0000 50.0000 0.0000 0.0000 """ """ angle_coeff hoy-oc17-ac3 bb 0.0000 0.9290 1.9600 """ """ angle_coeff hoy-oc17-ac3 ba 0.0000 0.0000 0.9290 1.9600 """ if """ $(is_typelabel(angle,ac3-oc17-hoy)) """ then """ angle_coeff ac3-oc17-hoy 140.0000 50.0000 0.0000 0.0000 """ """ angle_coeff ac3-oc17-hoy bb 0.0000 0.9290 1.9600 """ """ angle_coeff ac3-oc17-hoy ba 0.0000 0.0000 0.9290 1.9600 """ if """ $(is_typelabel(angle,oc11-s'-oc11)) """ then """ angle_coeff oc11-s'-oc11 109.5000 135.0000 0.0000 0.0000 """ """ angle_coeff oc11-s'-oc11 bb 0.0000 1.5000 1.5000 """ """ angle_coeff oc11-s'-oc11 ba 0.0000 0.0000 1.5000 1.5000 """ if """ $(is_typelabel(angle,sc3-oc12-sc3)) """ then """ angle_coeff sc3-oc12-sc3 174.5000 170.0000 0.0000 0.0000 """ """ angle_coeff sc3-oc12-sc3 bb 0.0000 1.6900 1.6900 """ """ angle_coeff sc3-oc12-sc3 ba 0.0000 0.0000 1.6900 1.6900 """ if """ $(is_typelabel(angle,oc10-ac2-oc7)) """ then """ angle_coeff oc10-ac2-oc7 180.0000 80.0000 0.0000 0.0000 """ """ angle_coeff oc10-ac2-oc7 bb 0.0000 2.0200 2.0200 """ """ angle_coeff oc10-ac2-oc7 ba 0.0000 0.0000 2.0200 2.0200 """ if """ $(is_typelabel(angle,oc7-ac2-oc10)) """ then """ angle_coeff oc7-ac2-oc10 180.0000 80.0000 0.0000 0.0000 """ """ angle_coeff oc7-ac2-oc10 bb 0.0000 2.0200 2.0200 """ """ angle_coeff oc7-ac2-oc10 ba 0.0000 0.0000 2.0200 2.0200 """ if """ $(is_typelabel(angle,oc10-ac2-oc9)) """ then """ angle_coeff oc10-ac2-oc9 90.0000 80.0000 0.0000 0.0000 """ """ angle_coeff oc10-ac2-oc9 bb 0.0000 2.0200 2.0200 """ """ angle_coeff oc10-ac2-oc9 ba 0.0000 0.0000 2.0200 2.0200 """ if """ $(is_typelabel(angle,oc9-ac2-oc10)) """ then """ angle_coeff oc9-ac2-oc10 90.0000 80.0000 0.0000 0.0000 """ """ angle_coeff oc9-ac2-oc10 bb 0.0000 2.0200 2.0200 """ """ angle_coeff oc9-ac2-oc10 ba 0.0000 0.0000 2.0200 2.0200 """ if """ $(is_typelabel(angle,oc10-ac2-oc6)) """ then """ angle_coeff oc10-ac2-oc6 90.0000 80.0000 0.0000 0.0000 """ """ angle_coeff oc10-ac2-oc6 bb 0.0000 2.0200 2.0200 """ """ angle_coeff oc10-ac2-oc6 ba 0.0000 0.0000 2.0200 2.0200 """ if """ $(is_typelabel(angle,oc6-ac2-oc10)) """ then """ angle_coeff oc6-ac2-oc10 90.0000 80.0000 0.0000 0.0000 """ """ angle_coeff oc6-ac2-oc10 bb 0.0000 2.0200 2.0200 """ """ angle_coeff oc6-ac2-oc10 ba 0.0000 0.0000 2.0200 2.0200 """ if """ $(is_typelabel(angle,oc10-ac2-oc8)) """ then """ angle_coeff oc10-ac2-oc8 90.0000 80.0000 0.0000 0.0000 """ """ angle_coeff oc10-ac2-oc8 bb 0.0000 2.0200 2.0200 """ """ angle_coeff oc10-ac2-oc8 ba 0.0000 0.0000 2.0200 2.0200 """ if """ $(is_typelabel(angle,oc8-ac2-oc10)) """ then """ angle_coeff oc8-ac2-oc10 90.0000 80.0000 0.0000 0.0000 """ """ angle_coeff oc8-ac2-oc10 bb 0.0000 2.0200 2.0200 """ """ angle_coeff oc8-ac2-oc10 ba 0.0000 0.0000 2.0200 2.0200 """ if """ $(is_typelabel(angle,oc10-ac2-oc5)) """ then """ angle_coeff oc10-ac2-oc5 90.0000 80.0000 0.0000 0.0000 """ """ angle_coeff oc10-ac2-oc5 bb 0.0000 2.0200 2.0200 """ """ angle_coeff oc10-ac2-oc5 ba 0.0000 0.0000 2.0200 2.0200 """ if """ $(is_typelabel(angle,oc5-ac2-oc10)) """ then """ angle_coeff oc5-ac2-oc10 90.0000 80.0000 0.0000 0.0000 """ """ angle_coeff oc5-ac2-oc10 bb 0.0000 2.0200 2.0200 """ """ angle_coeff oc5-ac2-oc10 ba 0.0000 0.0000 2.0200 2.0200 """ if """ $(is_typelabel(angle,oc7-ac2-oc9)) """ then """ angle_coeff oc7-ac2-oc9 90.0000 80.0000 0.0000 0.0000 """ """ angle_coeff oc7-ac2-oc9 bb 0.0000 2.0200 2.0200 """ """ angle_coeff oc7-ac2-oc9 ba 0.0000 0.0000 2.0200 2.0200 """ if """ $(is_typelabel(angle,oc9-ac2-oc7)) """ then """ angle_coeff oc9-ac2-oc7 90.0000 80.0000 0.0000 0.0000 """ """ angle_coeff oc9-ac2-oc7 bb 0.0000 2.0200 2.0200 """ """ angle_coeff oc9-ac2-oc7 ba 0.0000 0.0000 2.0200 2.0200 """ if """ $(is_typelabel(angle,oc7-ac2-oc6)) """ then """ angle_coeff oc7-ac2-oc6 90.0000 80.0000 0.0000 0.0000 """ """ angle_coeff oc7-ac2-oc6 bb 0.0000 2.0200 2.0200 """ """ angle_coeff oc7-ac2-oc6 ba 0.0000 0.0000 2.0200 2.0200 """ if """ $(is_typelabel(angle,oc6-ac2-oc7)) """ then """ angle_coeff oc6-ac2-oc7 90.0000 80.0000 0.0000 0.0000 """ """ angle_coeff oc6-ac2-oc7 bb 0.0000 2.0200 2.0200 """ """ angle_coeff oc6-ac2-oc7 ba 0.0000 0.0000 2.0200 2.0200 """ if """ $(is_typelabel(angle,oc7-ac2-oc8)) """ then """ angle_coeff oc7-ac2-oc8 90.0000 80.0000 0.0000 0.0000 """ """ angle_coeff oc7-ac2-oc8 bb 0.0000 2.0200 2.0200 """ """ angle_coeff oc7-ac2-oc8 ba 0.0000 0.0000 2.0200 2.0200 """ if """ $(is_typelabel(angle,oc8-ac2-oc7)) """ then """ angle_coeff oc8-ac2-oc7 90.0000 80.0000 0.0000 0.0000 """ """ angle_coeff oc8-ac2-oc7 bb 0.0000 2.0200 2.0200 """ """ angle_coeff oc8-ac2-oc7 ba 0.0000 0.0000 2.0200 2.0200 """ if """ $(is_typelabel(angle,oc7-ac2-oc5)) """ then """ angle_coeff oc7-ac2-oc5 90.0000 80.0000 0.0000 0.0000 """ """ angle_coeff oc7-ac2-oc5 bb 0.0000 2.0200 2.0200 """ """ angle_coeff oc7-ac2-oc5 ba 0.0000 0.0000 2.0200 2.0200 """ if """ $(is_typelabel(angle,oc5-ac2-oc7)) """ then """ angle_coeff oc5-ac2-oc7 90.0000 80.0000 0.0000 0.0000 """ """ angle_coeff oc5-ac2-oc7 bb 0.0000 2.0200 2.0200 """ """ angle_coeff oc5-ac2-oc7 ba 0.0000 0.0000 2.0200 2.0200 """ if """ $(is_typelabel(angle,oc9-ac2-oc6)) """ then """ angle_coeff oc9-ac2-oc6 180.0000 80.0000 0.0000 0.0000 """ """ angle_coeff oc9-ac2-oc6 bb 0.0000 2.0200 2.0200 """ """ angle_coeff oc9-ac2-oc6 ba 0.0000 0.0000 2.0200 2.0200 """ if """ $(is_typelabel(angle,oc6-ac2-oc9)) """ then """ angle_coeff oc6-ac2-oc9 180.0000 80.0000 0.0000 0.0000 """ """ angle_coeff oc6-ac2-oc9 bb 0.0000 2.0200 2.0200 """ """ angle_coeff oc6-ac2-oc9 ba 0.0000 0.0000 2.0200 2.0200 """ if """ $(is_typelabel(angle,oc9-ac2-oc8)) """ then """ angle_coeff oc9-ac2-oc8 90.0000 80.0000 0.0000 0.0000 """ """ angle_coeff oc9-ac2-oc8 bb 0.0000 2.0200 2.0200 """ """ angle_coeff oc9-ac2-oc8 ba 0.0000 0.0000 2.0200 2.0200 """ if """ $(is_typelabel(angle,oc8-ac2-oc9)) """ then """ angle_coeff oc8-ac2-oc9 90.0000 80.0000 0.0000 0.0000 """ """ angle_coeff oc8-ac2-oc9 bb 0.0000 2.0200 2.0200 """ """ angle_coeff oc8-ac2-oc9 ba 0.0000 0.0000 2.0200 2.0200 """ if """ $(is_typelabel(angle,oc9-ac2-oc5)) """ then """ angle_coeff oc9-ac2-oc5 90.0000 80.0000 0.0000 0.0000 """ """ angle_coeff oc9-ac2-oc5 bb 0.0000 2.0200 2.0200 """ """ angle_coeff oc9-ac2-oc5 ba 0.0000 0.0000 2.0200 2.0200 """ if """ $(is_typelabel(angle,oc5-ac2-oc9)) """ then """ angle_coeff oc5-ac2-oc9 90.0000 80.0000 0.0000 0.0000 """ """ angle_coeff oc5-ac2-oc9 bb 0.0000 2.0200 2.0200 """ """ angle_coeff oc5-ac2-oc9 ba 0.0000 0.0000 2.0200 2.0200 """ if """ $(is_typelabel(angle,oc6-ac2-oc8)) """ then """ angle_coeff oc6-ac2-oc8 90.0000 80.0000 0.0000 0.0000 """ """ angle_coeff oc6-ac2-oc8 bb 0.0000 2.0200 2.0200 """ """ angle_coeff oc6-ac2-oc8 ba 0.0000 0.0000 2.0200 2.0200 """ if """ $(is_typelabel(angle,oc8-ac2-oc6)) """ then """ angle_coeff oc8-ac2-oc6 90.0000 80.0000 0.0000 0.0000 """ """ angle_coeff oc8-ac2-oc6 bb 0.0000 2.0200 2.0200 """ """ angle_coeff oc8-ac2-oc6 ba 0.0000 0.0000 2.0200 2.0200 """ if """ $(is_typelabel(angle,oc6-ac2-oc5)) """ then """ angle_coeff oc6-ac2-oc5 90.0000 80.0000 0.0000 0.0000 """ """ angle_coeff oc6-ac2-oc5 bb 0.0000 2.0200 2.0200 """ """ angle_coeff oc6-ac2-oc5 ba 0.0000 0.0000 2.0200 2.0200 """ if """ $(is_typelabel(angle,oc5-ac2-oc6)) """ then """ angle_coeff oc5-ac2-oc6 90.0000 80.0000 0.0000 0.0000 """ """ angle_coeff oc5-ac2-oc6 bb 0.0000 2.0200 2.0200 """ """ angle_coeff oc5-ac2-oc6 ba 0.0000 0.0000 2.0200 2.0200 """ if """ $(is_typelabel(angle,oc8-ac2-oc5)) """ then """ angle_coeff oc8-ac2-oc5 180.0000 80.0000 0.0000 0.0000 """ """ angle_coeff oc8-ac2-oc5 bb 0.0000 2.0200 2.0200 """ """ angle_coeff oc8-ac2-oc5 ba 0.0000 0.0000 2.0200 2.0200 """ if """ $(is_typelabel(angle,oc5-ac2-oc8)) """ then """ angle_coeff oc5-ac2-oc8 180.0000 80.0000 0.0000 0.0000 """ """ angle_coeff oc5-ac2-oc8 bb 0.0000 2.0200 2.0200 """ """ angle_coeff oc5-ac2-oc8 ba 0.0000 0.0000 2.0200 2.0200 """ if """ $(is_typelabel(angle,ac2-oc10-hoc)) """ then """ angle_coeff ac2-oc10-hoc 115.0000 40.0000 0.0000 0.0000 """ """ angle_coeff ac2-oc10-hoc bb 0.0000 2.0200 0.9290 """ """ angle_coeff ac2-oc10-hoc ba 0.0000 0.0000 2.0200 0.9290 """ if """ $(is_typelabel(angle,hoc-oc10-ac2)) """ then """ angle_coeff hoc-oc10-ac2 115.0000 40.0000 0.0000 0.0000 """ """ angle_coeff hoc-oc10-ac2 bb 0.0000 2.0200 0.9290 """ """ angle_coeff hoc-oc10-ac2 ba 0.0000 0.0000 2.0200 0.9290 """ if """ $(is_typelabel(angle,ac2-oc7-hoc)) """ then """ angle_coeff ac2-oc7-hoc 115.0000 40.0000 0.0000 0.0000 """ """ angle_coeff ac2-oc7-hoc bb 0.0000 2.0200 0.9290 """ """ angle_coeff ac2-oc7-hoc ba 0.0000 0.0000 2.0200 0.9290 """ if """ $(is_typelabel(angle,hoc-oc7-ac2)) """ then """ angle_coeff hoc-oc7-ac2 115.0000 40.0000 0.0000 0.0000 """ """ angle_coeff hoc-oc7-ac2 bb 0.0000 2.0200 0.9290 """ """ angle_coeff hoc-oc7-ac2 ba 0.0000 0.0000 2.0200 0.9290 """ if """ $(is_typelabel(angle,ac2-oc9-hoc)) """ then """ angle_coeff ac2-oc9-hoc 115.0000 40.0000 0.0000 0.0000 """ """ angle_coeff ac2-oc9-hoc bb 0.0000 2.0200 0.9290 """ """ angle_coeff ac2-oc9-hoc ba 0.0000 0.0000 2.0200 0.9290 """ if """ $(is_typelabel(angle,hoc-oc9-ac2)) """ then """ angle_coeff hoc-oc9-ac2 115.0000 40.0000 0.0000 0.0000 """ """ angle_coeff hoc-oc9-ac2 bb 0.0000 2.0200 0.9290 """ """ angle_coeff hoc-oc9-ac2 ba 0.0000 0.0000 2.0200 0.9290 """ if """ $(is_typelabel(angle,ac2-oc6-hoc)) """ then """ angle_coeff ac2-oc6-hoc 115.0000 40.0000 0.0000 0.0000 """ """ angle_coeff ac2-oc6-hoc bb 0.0000 2.0200 0.9290 """ """ angle_coeff ac2-oc6-hoc ba 0.0000 0.0000 2.0200 0.9290 """ if """ $(is_typelabel(angle,hoc-oc6-ac2)) """ then """ angle_coeff hoc-oc6-ac2 115.0000 40.0000 0.0000 0.0000 """ """ angle_coeff hoc-oc6-ac2 bb 0.0000 2.0200 0.9290 """ """ angle_coeff hoc-oc6-ac2 ba 0.0000 0.0000 2.0200 0.9290 """ if """ $(is_typelabel(angle,hoy-oc24-sc4)) """ then """ angle_coeff hoy-oc24-sc4 115.0000 50.0000 0.0000 0.0000 """ """ angle_coeff hoy-oc24-sc4 bb 0.0000 0.9450 1.6800 """ """ angle_coeff hoy-oc24-sc4 ba 0.0000 0.0000 0.9450 1.6800 """ if """ $(is_typelabel(angle,sc4-oc24-hoy)) """ then """ angle_coeff sc4-oc24-hoy 115.0000 50.0000 0.0000 0.0000 """ """ angle_coeff sc4-oc24-hoy bb 0.0000 0.9450 1.6800 """ """ angle_coeff sc4-oc24-hoy ba 0.0000 0.0000 0.9450 1.6800 """ if """ $(is_typelabel(angle,oc24-sc4-oc24)) """ then """ angle_coeff oc24-sc4-oc24 109.5000 100.0000 0.0000 0.0000 """ """ angle_coeff oc24-sc4-oc24 bb 0.0000 1.6800 1.6800 """ """ angle_coeff oc24-sc4-oc24 ba 0.0000 0.0000 1.6800 1.6800 """ if """ $(is_typelabel(angle,oc24-sc4-oc23)) """ then """ angle_coeff oc24-sc4-oc23 109.5000 100.0000 0.0000 0.0000 """ """ angle_coeff oc24-sc4-oc23 bb 0.0000 1.6800 1.6800 """ """ angle_coeff oc24-sc4-oc23 ba 0.0000 0.0000 1.6800 1.6800 """ if """ $(is_typelabel(angle,oc23-sc4-oc24)) """ then """ angle_coeff oc23-sc4-oc24 109.5000 100.0000 0.0000 0.0000 """ """ angle_coeff oc23-sc4-oc24 bb 0.0000 1.6800 1.6800 """ """ angle_coeff oc23-sc4-oc24 ba 0.0000 0.0000 1.6800 1.6800 """ if """ $(is_typelabel(angle,ac2-oc8-hoc)) """ then """ angle_coeff ac2-oc8-hoc 115.0000 40.0000 0.0000 0.0000 """ """ angle_coeff ac2-oc8-hoc bb 0.0000 2.0200 0.9290 """ """ angle_coeff ac2-oc8-hoc ba 0.0000 0.0000 2.0200 0.9290 """ if """ $(is_typelabel(angle,hoc-oc8-ac2)) """ then """ angle_coeff hoc-oc8-ac2 115.0000 40.0000 0.0000 0.0000 """ """ angle_coeff hoc-oc8-ac2 bb 0.0000 2.0200 0.9290 """ """ angle_coeff hoc-oc8-ac2 ba 0.0000 0.0000 2.0200 0.9290 """ if """ $(is_typelabel(angle,ac2-oc5-hoc)) """ then """ angle_coeff ac2-oc5-hoc 115.0000 40.0000 0.0000 0.0000 """ """ angle_coeff ac2-oc5-hoc bb 0.0000 2.0200 0.9290 """ """ angle_coeff ac2-oc5-hoc ba 0.0000 0.0000 2.0200 0.9290 """ if """ $(is_typelabel(angle,hoc-oc5-ac2)) """ then """ angle_coeff hoc-oc5-ac2 115.0000 40.0000 0.0000 0.0000 """ """ angle_coeff hoc-oc5-ac2 bb 0.0000 2.0200 0.9290 """ """ angle_coeff hoc-oc5-ac2 ba 0.0000 0.0000 2.0200 0.9290 """ if """ $(is_typelabel(angle,oc1-sc1-oc1)) """ then """ angle_coeff oc1-sc1-oc1 109.5000 160.0000 0.0000 0.0000 """ """ angle_coeff oc1-sc1-oc1 bb 0.0000 1.6800 1.6800 """ """ angle_coeff oc1-sc1-oc1 ba 0.0000 0.0000 1.6800 1.6800 """ if """ $(is_typelabel(angle,sc4-oc23-sc4)) """ then """ angle_coeff sc4-oc23-sc4 149.0000 100.0000 0.0000 0.0000 """ """ angle_coeff sc4-oc23-sc4 bb 0.0000 1.6800 1.6800 """ """ angle_coeff sc4-oc23-sc4 ba 0.0000 0.0000 1.6800 1.6800 """ if """ $(is_typelabel(angle,oc23-sc4-oc23)) """ then """ angle_coeff oc23-sc4-oc23 109.5000 100.0000 0.0000 0.0000 """ """ angle_coeff oc23-sc4-oc23 bb 0.0000 1.6800 1.6800 """ """ angle_coeff oc23-sc4-oc23 ba 0.0000 0.0000 1.6800 1.6800 """ if """ $(is_typelabel(angle,oe1-ce1-he1)) """ then """ angle_coeff oe1-ce1-he1 108.7280 58.5446 -10.8088 -12.4006 """ """ angle_coeff oe1-ce1-he1 bb 0.0000 1.4050 1.0850 """ """ angle_coeff oe1-ce1-he1 ba 0.0000 0.0000 1.4050 1.0850 """ if """ $(is_typelabel(angle,he1-ce1-oe1)) """ then """ angle_coeff he1-ce1-oe1 108.7280 58.5446 -10.8088 -12.4006 """ """ angle_coeff he1-ce1-oe1 bb 0.0000 1.4050 1.0850 """ """ angle_coeff he1-ce1-oe1 ba 0.0000 0.0000 1.4050 1.0850 """ if """ $(is_typelabel(angle,he1-ce1-he1)) """ then """ angle_coeff he1-ce1-he1 107.6600 39.6410 -12.9210 -2.4318 """ """ angle_coeff he1-ce1-he1 bb 0.0000 1.0850 1.0850 """ """ angle_coeff he1-ce1-he1 ba 0.0000 0.0000 1.0850 1.0850 """ if """ $(is_typelabel(angle,ce1-oe1-ce1)) """ then """ angle_coeff ce1-oe1-ce1 106.0000 35.7454 -10.0067 -6.2720 """ """ angle_coeff ce1-oe1-ce1 bb 0.0000 1.4050 1.4050 """ """ angle_coeff ce1-oe1-ce1 ba 0.0000 0.0000 1.4050 1.4050 """ if """ $(is_typelabel(angle,ce1-ce1-oe1)) """ then """ angle_coeff ce1-ce1-oe1 107.5000 54.5381 -8.3642 -13.0838 """ """ angle_coeff ce1-ce1-oe1 bb 0.0000 1.5150 1.4050 """ """ angle_coeff ce1-ce1-oe1 ba 0.0000 0.0000 1.5150 1.4050 """ if """ $(is_typelabel(angle,oe1-ce1-ce1)) """ then """ angle_coeff oe1-ce1-ce1 107.5000 54.5381 -8.3642 -13.0838 """ """ angle_coeff oe1-ce1-ce1 bb 0.0000 1.5150 1.4050 """ """ angle_coeff oe1-ce1-ce1 ba 0.0000 0.0000 1.5150 1.4050 """ if """ $(is_typelabel(angle,ce1-ce1-he1)) """ then """ angle_coeff ce1-ce1-he1 110.7700 41.4530 -10.6040 5.1290 """ """ angle_coeff ce1-ce1-he1 bb 0.0000 1.5150 1.0850 """ """ angle_coeff ce1-ce1-he1 ba 0.0000 0.0000 1.5150 1.0850 """ if """ $(is_typelabel(angle,he1-ce1-ce1)) """ then """ angle_coeff he1-ce1-ce1 110.7700 41.4530 -10.6040 5.1290 """ """ angle_coeff he1-ce1-ce1 bb 0.0000 1.5150 1.0850 """ """ angle_coeff he1-ce1-ce1 ba 0.0000 0.0000 1.5150 1.0850 """ if """ $(is_typelabel(angle,oc3-ac1-oc3)) """ then """ angle_coeff oc3-ac1-oc3 111.5000 110.0000 0.0000 0.0000 """ """ angle_coeff oc3-ac1-oc3 bb 0.0000 1.9800 1.9800 """ """ angle_coeff oc3-ac1-oc3 ba 0.0000 0.0000 1.9800 1.9800 """ angle_coeff oc3-ac1-oc3 111.5000 110.0000 0.0000 0.0000 angle_coeff oc3-ac1-oc3 bb 0.0000 1.9800 1.9800 angle_coeff oc3-ac1-oc3 ba 0.0000 0.0000 1.9800 1.9800 if """ $(is_typelabel(angle,oc3-ac1-oc4)) """ then """ angle_coeff oc3-ac1-oc4 105.0000 110.0000 0.0000 0.0000 """ """ angle_coeff oc3-ac1-oc4 bb 0.0000 1.9800 1.8100 """ """ angle_coeff oc3-ac1-oc4 ba 0.0000 0.0000 1.9800 1.8100 """ angle_coeff oc3-ac1-oc4 105.0000 110.0000 0.0000 0.0000 angle_coeff oc3-ac1-oc4 bb 0.0000 1.9800 1.8100 angle_coeff oc3-ac1-oc4 ba 0.0000 0.0000 1.9800 1.8100 if """ $(is_typelabel(angle,oc4-ac1-oc3)) """ then """ angle_coeff oc4-ac1-oc3 105.0000 110.0000 0.0000 0.0000 """ """ angle_coeff oc4-ac1-oc3 bb 0.0000 1.9800 1.8100 """ """ angle_coeff oc4-ac1-oc3 ba 0.0000 0.0000 1.9800 1.8100 """ if """ $(is_typelabel(angle,oc4-ac1-oc4)) """ then """ angle_coeff oc4-ac1-oc4 121.0000 110.0000 0.0000 0.0000 """ """ angle_coeff oc4-ac1-oc4 bb 0.0000 1.8100 1.8100 """ """ angle_coeff oc4-ac1-oc4 ba 0.0000 0.0000 1.8100 1.8100 """ angle_coeff oc4-ac1-oc4 121.0000 110.0000 0.0000 0.0000 angle_coeff oc4-ac1-oc4 bb 0.0000 1.8100 1.8100 angle_coeff oc4-ac1-oc4 ba 0.0000 0.0000 1.8100 1.8100 if """ $(is_typelabel(angle,ac1-oc3-ac1)) """ then """ angle_coeff ac1-oc3-ac1 156.7000 110.0000 0.0000 0.0000 """ """ angle_coeff ac1-oc3-ac1 bb 0.0000 1.9800 1.9800 """ """ angle_coeff ac1-oc3-ac1 ba 0.0000 0.0000 1.9800 1.9800 """ angle_coeff ac1-oc3-ac1 156.7000 110.0000 0.0000 0.0000 angle_coeff ac1-oc3-ac1 bb 0.0000 1.9800 1.9800 angle_coeff ac1-oc3-ac1 ba 0.0000 0.0000 1.9800 1.9800 if """ $(is_typelabel(angle,hoc-oc4-ac1)) """ then """ angle_coeff hoc-oc4-ac1 115.0000 40.0000 0.0000 0.0000 """ """ angle_coeff hoc-oc4-ac1 bb 0.0000 0.9290 1.8100 """ """ angle_coeff hoc-oc4-ac1 ba 0.0000 0.0000 0.9290 1.8100 """ if """ $(is_typelabel(angle,ac1-oc4-hoc)) """ then """ angle_coeff ac1-oc4-hoc 115.0000 40.0000 0.0000 0.0000 """ """ angle_coeff ac1-oc4-hoc bb 0.0000 0.9290 1.8100 """ """ angle_coeff ac1-oc4-hoc ba 0.0000 0.0000 0.9290 1.8100 """ if """ $(is_typelabel(dihedral,oy8-ay1-oy7-sy1)) """ then """ dihedral_coeff oy8-ay1-oy7-sy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy8-ay1-oy7-sy1 aat 0.0000 92.9000 123.7000 """ """ dihedral_coeff oy8-ay1-oy7-sy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 1.7315 """ """ dihedral_coeff oy8-ay1-oy7-sy1 mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff oy8-ay1-oy7-sy1 bb13 0.0000 2.0433 1.7315 """ """ dihedral_coeff oy8-ay1-oy7-sy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.9000 123.7000 """ if """ $(is_typelabel(dihedral,sy1-oy7-ay1-oy8)) """ then """ dihedral_coeff sy1-oy7-ay1-oy8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy1-oy7-ay1-oy8 aat 0.0000 92.9000 123.7000 """ """ dihedral_coeff sy1-oy7-ay1-oy8 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 1.7315 """ """ dihedral_coeff sy1-oy7-ay1-oy8 mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff sy1-oy7-ay1-oy8 bb13 0.0000 2.0433 1.7315 """ """ dihedral_coeff sy1-oy7-ay1-oy8 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.9000 123.7000 """ if """ $(is_typelabel(dihedral,oy4-ay1-oy7-sy1)) """ then """ dihedral_coeff oy4-ay1-oy7-sy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy4-ay1-oy7-sy1 aat 0.0000 78.4000 123.7000 """ """ dihedral_coeff oy4-ay1-oy7-sy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 1.7315 """ """ dihedral_coeff oy4-ay1-oy7-sy1 mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff oy4-ay1-oy7-sy1 bb13 0.0000 2.0412 1.7315 """ """ dihedral_coeff oy4-ay1-oy7-sy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78.4000 123.7000 """ if """ $(is_typelabel(dihedral,sy1-oy7-ay1-oy4)) """ then """ dihedral_coeff sy1-oy7-ay1-oy4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy1-oy7-ay1-oy4 aat 0.0000 78.4000 123.7000 """ """ dihedral_coeff sy1-oy7-ay1-oy4 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 1.7315 """ """ dihedral_coeff sy1-oy7-ay1-oy4 mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff sy1-oy7-ay1-oy4 bb13 0.0000 2.0412 1.7315 """ """ dihedral_coeff sy1-oy7-ay1-oy4 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78.4000 123.7000 """ if """ $(is_typelabel(dihedral,oy9-ay1-oy7-sy1)) """ then """ dihedral_coeff oy9-ay1-oy7-sy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy9-ay1-oy7-sy1 aat 0.0000 94.7000 123.7000 """ """ dihedral_coeff oy9-ay1-oy7-sy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 1.7315 """ """ dihedral_coeff oy9-ay1-oy7-sy1 mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff oy9-ay1-oy7-sy1 bb13 0.0000 2.0128 1.7315 """ """ dihedral_coeff oy9-ay1-oy7-sy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94.7000 123.7000 """ if """ $(is_typelabel(dihedral,sy1-oy7-ay1-oy9)) """ then """ dihedral_coeff sy1-oy7-ay1-oy9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy1-oy7-ay1-oy9 aat 0.0000 94.7000 123.7000 """ """ dihedral_coeff sy1-oy7-ay1-oy9 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 1.7315 """ """ dihedral_coeff sy1-oy7-ay1-oy9 mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff sy1-oy7-ay1-oy9 bb13 0.0000 2.0128 1.7315 """ """ dihedral_coeff sy1-oy7-ay1-oy9 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94.7000 123.7000 """ if """ $(is_typelabel(dihedral,oy5-ay1-oy7-sy1)) """ then """ dihedral_coeff oy5-ay1-oy7-sy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy5-ay1-oy7-sy1 aat 0.0000 166.7000 123.7000 """ """ dihedral_coeff oy5-ay1-oy7-sy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 1.7315 """ """ dihedral_coeff oy5-ay1-oy7-sy1 mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff oy5-ay1-oy7-sy1 bb13 0.0000 2.0234 1.7315 """ """ dihedral_coeff oy5-ay1-oy7-sy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 166.7000 123.7000 """ if """ $(is_typelabel(dihedral,sy1-oy7-ay1-oy5)) """ then """ dihedral_coeff sy1-oy7-ay1-oy5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy1-oy7-ay1-oy5 aat 0.0000 166.7000 123.7000 """ """ dihedral_coeff sy1-oy7-ay1-oy5 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 1.7315 """ """ dihedral_coeff sy1-oy7-ay1-oy5 mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff sy1-oy7-ay1-oy5 bb13 0.0000 2.0234 1.7315 """ """ dihedral_coeff sy1-oy7-ay1-oy5 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 166.7000 123.7000 """ if """ $(is_typelabel(dihedral,oy6-ay1-oy7-sy1)) """ then """ dihedral_coeff oy6-ay1-oy7-sy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy6-ay1-oy7-sy1 aat 0.0000 95.6000 123.7000 """ """ dihedral_coeff oy6-ay1-oy7-sy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 1.7315 """ """ dihedral_coeff oy6-ay1-oy7-sy1 mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff oy6-ay1-oy7-sy1 bb13 0.0000 2.0170 1.7315 """ """ dihedral_coeff oy6-ay1-oy7-sy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.6000 123.7000 """ if """ $(is_typelabel(dihedral,sy1-oy7-ay1-oy6)) """ then """ dihedral_coeff sy1-oy7-ay1-oy6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy1-oy7-ay1-oy6 aat 0.0000 95.6000 123.7000 """ """ dihedral_coeff sy1-oy7-ay1-oy6 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 1.7315 """ """ dihedral_coeff sy1-oy7-ay1-oy6 mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff sy1-oy7-ay1-oy6 bb13 0.0000 2.0170 1.7315 """ """ dihedral_coeff sy1-oy7-ay1-oy6 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.6000 123.7000 """ if """ $(is_typelabel(dihedral,oy7-ay1-oy8-ay2)) """ then """ dihedral_coeff oy7-ay1-oy8-ay2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy7-ay1-oy8-ay2 aat 0.0000 92.9000 101.6000 """ """ dihedral_coeff oy7-ay1-oy8-ay2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 2.0234 """ """ dihedral_coeff oy7-ay1-oy8-ay2 mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff oy7-ay1-oy8-ay2 bb13 0.0000 2.0212 2.0234 """ """ dihedral_coeff oy7-ay1-oy8-ay2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.9000 101.6000 """ if """ $(is_typelabel(dihedral,ay2-oy8-ay1-oy7)) """ then """ dihedral_coeff ay2-oy8-ay1-oy7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay2-oy8-ay1-oy7 aat 0.0000 92.9000 101.6000 """ """ dihedral_coeff ay2-oy8-ay1-oy7 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 2.0234 """ """ dihedral_coeff ay2-oy8-ay1-oy7 mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff ay2-oy8-ay1-oy7 bb13 0.0000 2.0212 2.0234 """ """ dihedral_coeff ay2-oy8-ay1-oy7 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.9000 101.6000 """ if """ $(is_typelabel(dihedral,oy7-ay1-oy8-sy2)) """ then """ dihedral_coeff oy7-ay1-oy8-sy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy7-ay1-oy8-sy2 aat 0.0000 92.9000 127.2000 """ """ dihedral_coeff oy7-ay1-oy8-sy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 1.7304 """ """ dihedral_coeff oy7-ay1-oy8-sy2 mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff oy7-ay1-oy8-sy2 bb13 0.0000 2.0212 1.7304 """ """ dihedral_coeff oy7-ay1-oy8-sy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.9000 127.2000 """ if """ $(is_typelabel(dihedral,sy2-oy8-ay1-oy7)) """ then """ dihedral_coeff sy2-oy8-ay1-oy7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy2-oy8-ay1-oy7 aat 0.0000 92.9000 127.2000 """ """ dihedral_coeff sy2-oy8-ay1-oy7 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 1.7304 """ """ dihedral_coeff sy2-oy8-ay1-oy7 mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff sy2-oy8-ay1-oy7 bb13 0.0000 2.0212 1.7304 """ """ dihedral_coeff sy2-oy8-ay1-oy7 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.9000 127.2000 """ if """ $(is_typelabel(dihedral,oy4-ay1-oy8-ay2)) """ then """ dihedral_coeff oy4-ay1-oy8-ay2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy4-ay1-oy8-ay2 aat 0.0000 98.2000 101.6000 """ """ dihedral_coeff oy4-ay1-oy8-ay2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 2.0234 """ """ dihedral_coeff oy4-ay1-oy8-ay2 mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff oy4-ay1-oy8-ay2 bb13 0.0000 2.0412 2.0234 """ """ dihedral_coeff oy4-ay1-oy8-ay2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 98.2000 101.6000 """ if """ $(is_typelabel(dihedral,ay2-oy8-ay1-oy4)) """ then """ dihedral_coeff ay2-oy8-ay1-oy4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay2-oy8-ay1-oy4 aat 0.0000 98.2000 101.6000 """ """ dihedral_coeff ay2-oy8-ay1-oy4 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 2.0234 """ """ dihedral_coeff ay2-oy8-ay1-oy4 mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff ay2-oy8-ay1-oy4 bb13 0.0000 2.0412 2.0234 """ """ dihedral_coeff ay2-oy8-ay1-oy4 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 98.2000 101.6000 """ if """ $(is_typelabel(dihedral,oy4-ay1-oy8-sy2)) """ then """ dihedral_coeff oy4-ay1-oy8-sy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy4-ay1-oy8-sy2 aat 0.0000 98.2000 127.2000 """ """ dihedral_coeff oy4-ay1-oy8-sy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 1.7304 """ """ dihedral_coeff oy4-ay1-oy8-sy2 mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff oy4-ay1-oy8-sy2 bb13 0.0000 2.0412 1.7304 """ """ dihedral_coeff oy4-ay1-oy8-sy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 98.2000 127.2000 """ if """ $(is_typelabel(dihedral,sy2-oy8-ay1-oy4)) """ then """ dihedral_coeff sy2-oy8-ay1-oy4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy2-oy8-ay1-oy4 aat 0.0000 98.2000 127.2000 """ """ dihedral_coeff sy2-oy8-ay1-oy4 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 1.7304 """ """ dihedral_coeff sy2-oy8-ay1-oy4 mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff sy2-oy8-ay1-oy4 bb13 0.0000 2.0412 1.7304 """ """ dihedral_coeff sy2-oy8-ay1-oy4 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 98.2000 127.2000 """ if """ $(is_typelabel(dihedral,oy9-ay1-oy8-ay2)) """ then """ dihedral_coeff oy9-ay1-oy8-ay2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy9-ay1-oy8-ay2 aat 0.0000 92.9000 101.6000 """ """ dihedral_coeff oy9-ay1-oy8-ay2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 2.0234 """ """ dihedral_coeff oy9-ay1-oy8-ay2 mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff oy9-ay1-oy8-ay2 bb13 0.0000 2.0128 2.0234 """ """ dihedral_coeff oy9-ay1-oy8-ay2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.9000 101.6000 """ if """ $(is_typelabel(dihedral,ay2-oy8-ay1-oy9)) """ then """ dihedral_coeff ay2-oy8-ay1-oy9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay2-oy8-ay1-oy9 aat 0.0000 92.9000 101.6000 """ """ dihedral_coeff ay2-oy8-ay1-oy9 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 2.0234 """ """ dihedral_coeff ay2-oy8-ay1-oy9 mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff ay2-oy8-ay1-oy9 bb13 0.0000 2.0128 2.0234 """ """ dihedral_coeff ay2-oy8-ay1-oy9 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.9000 101.6000 """ if """ $(is_typelabel(dihedral,oy9-ay1-oy8-sy2)) """ then """ dihedral_coeff oy9-ay1-oy8-sy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy9-ay1-oy8-sy2 aat 0.0000 92.9000 127.2000 """ """ dihedral_coeff oy9-ay1-oy8-sy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 1.7304 """ """ dihedral_coeff oy9-ay1-oy8-sy2 mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff oy9-ay1-oy8-sy2 bb13 0.0000 2.0128 1.7304 """ """ dihedral_coeff oy9-ay1-oy8-sy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.9000 127.2000 """ if """ $(is_typelabel(dihedral,sy2-oy8-ay1-oy9)) """ then """ dihedral_coeff sy2-oy8-ay1-oy9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy2-oy8-ay1-oy9 aat 0.0000 92.9000 127.2000 """ """ dihedral_coeff sy2-oy8-ay1-oy9 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 1.7304 """ """ dihedral_coeff sy2-oy8-ay1-oy9 mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff sy2-oy8-ay1-oy9 bb13 0.0000 2.0128 1.7304 """ """ dihedral_coeff sy2-oy8-ay1-oy9 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.9000 127.2000 """ if """ $(is_typelabel(dihedral,oy5-ay1-oy8-ay2)) """ then """ dihedral_coeff oy5-ay1-oy8-ay2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy5-ay1-oy8-ay2 aat 0.0000 78.4000 101.6000 """ """ dihedral_coeff oy5-ay1-oy8-ay2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 2.0234 """ """ dihedral_coeff oy5-ay1-oy8-ay2 mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff oy5-ay1-oy8-ay2 bb13 0.0000 2.0234 2.0234 """ """ dihedral_coeff oy5-ay1-oy8-ay2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78.4000 101.6000 """ if """ $(is_typelabel(dihedral,ay2-oy8-ay1-oy5)) """ then """ dihedral_coeff ay2-oy8-ay1-oy5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay2-oy8-ay1-oy5 aat 0.0000 78.4000 101.6000 """ """ dihedral_coeff ay2-oy8-ay1-oy5 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 2.0234 """ """ dihedral_coeff ay2-oy8-ay1-oy5 mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff ay2-oy8-ay1-oy5 bb13 0.0000 2.0234 2.0234 """ """ dihedral_coeff ay2-oy8-ay1-oy5 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78.4000 101.6000 """ if """ $(is_typelabel(dihedral,oy5-ay1-oy8-sy2)) """ then """ dihedral_coeff oy5-ay1-oy8-sy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy5-ay1-oy8-sy2 aat 0.0000 78.4000 127.2000 """ """ dihedral_coeff oy5-ay1-oy8-sy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 1.7304 """ """ dihedral_coeff oy5-ay1-oy8-sy2 mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff oy5-ay1-oy8-sy2 bb13 0.0000 2.0234 1.7304 """ """ dihedral_coeff oy5-ay1-oy8-sy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78.4000 127.2000 """ if """ $(is_typelabel(dihedral,sy2-oy8-ay1-oy5)) """ then """ dihedral_coeff sy2-oy8-ay1-oy5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy2-oy8-ay1-oy5 aat 0.0000 78.4000 127.2000 """ """ dihedral_coeff sy2-oy8-ay1-oy5 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 1.7304 """ """ dihedral_coeff sy2-oy8-ay1-oy5 mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff sy2-oy8-ay1-oy5 bb13 0.0000 2.0234 1.7304 """ """ dihedral_coeff sy2-oy8-ay1-oy5 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78.4000 127.2000 """ if """ $(is_typelabel(dihedral,oy6-ay1-oy8-ay2)) """ then """ dihedral_coeff oy6-ay1-oy8-ay2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy6-ay1-oy8-ay2 aat 0.0000 167.3000 101.6000 """ """ dihedral_coeff oy6-ay1-oy8-ay2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 2.0234 """ """ dihedral_coeff oy6-ay1-oy8-ay2 mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff oy6-ay1-oy8-ay2 bb13 0.0000 2.0170 2.0234 """ """ dihedral_coeff oy6-ay1-oy8-ay2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 167.3000 101.6000 """ if """ $(is_typelabel(dihedral,ay2-oy8-ay1-oy6)) """ then """ dihedral_coeff ay2-oy8-ay1-oy6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay2-oy8-ay1-oy6 aat 0.0000 167.3000 101.6000 """ """ dihedral_coeff ay2-oy8-ay1-oy6 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 2.0234 """ """ dihedral_coeff ay2-oy8-ay1-oy6 mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff ay2-oy8-ay1-oy6 bb13 0.0000 2.0170 2.0234 """ """ dihedral_coeff ay2-oy8-ay1-oy6 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 167.3000 101.6000 """ if """ $(is_typelabel(dihedral,oy6-ay1-oy8-sy2)) """ then """ dihedral_coeff oy6-ay1-oy8-sy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy6-ay1-oy8-sy2 aat 0.0000 167.3000 127.2000 """ """ dihedral_coeff oy6-ay1-oy8-sy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 1.7304 """ """ dihedral_coeff oy6-ay1-oy8-sy2 mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff oy6-ay1-oy8-sy2 bb13 0.0000 2.0170 1.7304 """ """ dihedral_coeff oy6-ay1-oy8-sy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 167.3000 127.2000 """ if """ $(is_typelabel(dihedral,sy2-oy8-ay1-oy6)) """ then """ dihedral_coeff sy2-oy8-ay1-oy6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy2-oy8-ay1-oy6 aat 0.0000 167.3000 127.2000 """ """ dihedral_coeff sy2-oy8-ay1-oy6 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 1.7304 """ """ dihedral_coeff sy2-oy8-ay1-oy6 mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff sy2-oy8-ay1-oy6 bb13 0.0000 2.0170 1.7304 """ """ dihedral_coeff sy2-oy8-ay1-oy6 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 167.3000 127.2000 """ if """ $(is_typelabel(dihedral,oy7-ay1-oy4-hok)) """ then """ dihedral_coeff oy7-ay1-oy4-hok 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy7-ay1-oy4-hok aat 0.0000 78.4000 126.0000 """ """ dihedral_coeff oy7-ay1-oy4-hok ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 0.9290 """ """ dihedral_coeff oy7-ay1-oy4-hok mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff oy7-ay1-oy4-hok bb13 0.0000 2.0212 0.9290 """ """ dihedral_coeff oy7-ay1-oy4-hok at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78.4000 126.0000 """ if """ $(is_typelabel(dihedral,hok-oy4-ay1-oy7)) """ then """ dihedral_coeff hok-oy4-ay1-oy7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hok-oy4-ay1-oy7 aat 0.0000 78.4000 126.0000 """ """ dihedral_coeff hok-oy4-ay1-oy7 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 0.9290 """ """ dihedral_coeff hok-oy4-ay1-oy7 mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff hok-oy4-ay1-oy7 bb13 0.0000 2.0212 0.9290 """ """ dihedral_coeff hok-oy4-ay1-oy7 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78.4000 126.0000 """ if """ $(is_typelabel(dihedral,oy8-ay1-oy4-hok)) """ then """ dihedral_coeff oy8-ay1-oy4-hok 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy8-ay1-oy4-hok aat 0.0000 98.2000 126.0000 """ """ dihedral_coeff oy8-ay1-oy4-hok ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 0.9290 """ """ dihedral_coeff oy8-ay1-oy4-hok mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff oy8-ay1-oy4-hok bb13 0.0000 2.0433 0.9290 """ """ dihedral_coeff oy8-ay1-oy4-hok at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 98.2000 126.0000 """ if """ $(is_typelabel(dihedral,hok-oy4-ay1-oy8)) """ then """ dihedral_coeff hok-oy4-ay1-oy8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hok-oy4-ay1-oy8 aat 0.0000 98.2000 126.0000 """ """ dihedral_coeff hok-oy4-ay1-oy8 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 0.9290 """ """ dihedral_coeff hok-oy4-ay1-oy8 mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff hok-oy4-ay1-oy8 bb13 0.0000 2.0433 0.9290 """ """ dihedral_coeff hok-oy4-ay1-oy8 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 98.2000 126.0000 """ if """ $(is_typelabel(dihedral,oy9-ay1-oy4-hok)) """ then """ dihedral_coeff oy9-ay1-oy4-hok 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy9-ay1-oy4-hok aat 0.0000 167.1000 126.0000 """ """ dihedral_coeff oy9-ay1-oy4-hok ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 0.9290 """ """ dihedral_coeff oy9-ay1-oy4-hok mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff oy9-ay1-oy4-hok bb13 0.0000 2.0128 0.9290 """ """ dihedral_coeff oy9-ay1-oy4-hok at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 167.1000 126.0000 """ if """ $(is_typelabel(dihedral,hok-oy4-ay1-oy9)) """ then """ dihedral_coeff hok-oy4-ay1-oy9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hok-oy4-ay1-oy9 aat 0.0000 167.1000 126.0000 """ """ dihedral_coeff hok-oy4-ay1-oy9 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 0.9290 """ """ dihedral_coeff hok-oy4-ay1-oy9 mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff hok-oy4-ay1-oy9 bb13 0.0000 2.0128 0.9290 """ """ dihedral_coeff hok-oy4-ay1-oy9 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 167.1000 126.0000 """ if """ $(is_typelabel(dihedral,oy5-ay1-oy4-hok)) """ then """ dihedral_coeff oy5-ay1-oy4-hok 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy5-ay1-oy4-hok aat 0.0000 92.8000 126.0000 """ """ dihedral_coeff oy5-ay1-oy4-hok ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 0.9290 """ """ dihedral_coeff oy5-ay1-oy4-hok mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff oy5-ay1-oy4-hok bb13 0.0000 2.0234 0.9290 """ """ dihedral_coeff oy5-ay1-oy4-hok at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.8000 126.0000 """ if """ $(is_typelabel(dihedral,hok-oy4-ay1-oy5)) """ then """ dihedral_coeff hok-oy4-ay1-oy5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hok-oy4-ay1-oy5 aat 0.0000 92.8000 126.0000 """ """ dihedral_coeff hok-oy4-ay1-oy5 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 0.9290 """ """ dihedral_coeff hok-oy4-ay1-oy5 mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff hok-oy4-ay1-oy5 bb13 0.0000 2.0234 0.9290 """ """ dihedral_coeff hok-oy4-ay1-oy5 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.8000 126.0000 """ if """ $(is_typelabel(dihedral,oy6-ay1-oy4-hok)) """ then """ dihedral_coeff oy6-ay1-oy4-hok 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy6-ay1-oy4-hok aat 0.0000 92.7000 126.0000 """ """ dihedral_coeff oy6-ay1-oy4-hok ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 0.9290 """ """ dihedral_coeff oy6-ay1-oy4-hok mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff oy6-ay1-oy4-hok bb13 0.0000 2.0170 0.9290 """ """ dihedral_coeff oy6-ay1-oy4-hok at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.7000 126.0000 """ if """ $(is_typelabel(dihedral,hok-oy4-ay1-oy6)) """ then """ dihedral_coeff hok-oy4-ay1-oy6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hok-oy4-ay1-oy6 aat 0.0000 92.7000 126.0000 """ """ dihedral_coeff hok-oy4-ay1-oy6 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 0.9290 """ """ dihedral_coeff hok-oy4-ay1-oy6 mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff hok-oy4-ay1-oy6 bb13 0.0000 2.0170 0.9290 """ """ dihedral_coeff hok-oy4-ay1-oy6 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.7000 126.0000 """ if """ $(is_typelabel(dihedral,oy7-ay1-oy9-ay2)) """ then """ dihedral_coeff oy7-ay1-oy9-ay2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy7-ay1-oy9-ay2 aat 0.0000 94.7000 103.0000 """ """ dihedral_coeff oy7-ay1-oy9-ay2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 2.0170 """ """ dihedral_coeff oy7-ay1-oy9-ay2 mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff oy7-ay1-oy9-ay2 bb13 0.0000 2.0212 2.0170 """ """ dihedral_coeff oy7-ay1-oy9-ay2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94.7000 103.0000 """ if """ $(is_typelabel(dihedral,ay2-oy9-ay1-oy7)) """ then """ dihedral_coeff ay2-oy9-ay1-oy7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay2-oy9-ay1-oy7 aat 0.0000 94.7000 103.0000 """ """ dihedral_coeff ay2-oy9-ay1-oy7 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 2.0170 """ """ dihedral_coeff ay2-oy9-ay1-oy7 mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff ay2-oy9-ay1-oy7 bb13 0.0000 2.0212 2.0170 """ """ dihedral_coeff ay2-oy9-ay1-oy7 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94.7000 103.0000 """ if """ $(is_typelabel(dihedral,oy7-ay1-oy9-hoy)) """ then """ dihedral_coeff oy7-ay1-oy9-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy7-ay1-oy9-hoy aat 0.0000 94.7000 126.0000 """ """ dihedral_coeff oy7-ay1-oy9-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 0.9290 """ """ dihedral_coeff oy7-ay1-oy9-hoy mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff oy7-ay1-oy9-hoy bb13 0.0000 2.0212 0.9290 """ """ dihedral_coeff oy7-ay1-oy9-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94.7000 126.0000 """ if """ $(is_typelabel(dihedral,hoy-oy9-ay1-oy7)) """ then """ dihedral_coeff hoy-oy9-ay1-oy7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oy9-ay1-oy7 aat 0.0000 94.7000 126.0000 """ """ dihedral_coeff hoy-oy9-ay1-oy7 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 0.9290 """ """ dihedral_coeff hoy-oy9-ay1-oy7 mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff hoy-oy9-ay1-oy7 bb13 0.0000 2.0212 0.9290 """ """ dihedral_coeff hoy-oy9-ay1-oy7 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94.7000 126.0000 """ if """ $(is_typelabel(dihedral,oy8-ay1-oy9-ay2)) """ then """ dihedral_coeff oy8-ay1-oy9-ay2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy8-ay1-oy9-ay2 aat 0.0000 92.9000 103.0000 """ """ dihedral_coeff oy8-ay1-oy9-ay2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 2.0170 """ """ dihedral_coeff oy8-ay1-oy9-ay2 mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff oy8-ay1-oy9-ay2 bb13 0.0000 2.0433 2.0170 """ """ dihedral_coeff oy8-ay1-oy9-ay2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.9000 103.0000 """ if """ $(is_typelabel(dihedral,ay2-oy9-ay1-oy8)) """ then """ dihedral_coeff ay2-oy9-ay1-oy8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay2-oy9-ay1-oy8 aat 0.0000 92.9000 103.0000 """ """ dihedral_coeff ay2-oy9-ay1-oy8 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 2.0170 """ """ dihedral_coeff ay2-oy9-ay1-oy8 mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff ay2-oy9-ay1-oy8 bb13 0.0000 2.0433 2.0170 """ """ dihedral_coeff ay2-oy9-ay1-oy8 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.9000 103.0000 """ if """ $(is_typelabel(dihedral,oy8-ay1-oy9-hoy)) """ then """ dihedral_coeff oy8-ay1-oy9-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy8-ay1-oy9-hoy aat 0.0000 92.9000 126.0000 """ """ dihedral_coeff oy8-ay1-oy9-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 0.9290 """ """ dihedral_coeff oy8-ay1-oy9-hoy mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff oy8-ay1-oy9-hoy bb13 0.0000 2.0433 0.9290 """ """ dihedral_coeff oy8-ay1-oy9-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.9000 126.0000 """ if """ $(is_typelabel(dihedral,hoy-oy9-ay1-oy8)) """ then """ dihedral_coeff hoy-oy9-ay1-oy8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oy9-ay1-oy8 aat 0.0000 92.9000 126.0000 """ """ dihedral_coeff hoy-oy9-ay1-oy8 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 0.9290 """ """ dihedral_coeff hoy-oy9-ay1-oy8 mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff hoy-oy9-ay1-oy8 bb13 0.0000 2.0433 0.9290 """ """ dihedral_coeff hoy-oy9-ay1-oy8 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.9000 126.0000 """ if """ $(is_typelabel(dihedral,oy4-ay1-oy9-ay2)) """ then """ dihedral_coeff oy4-ay1-oy9-ay2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy4-ay1-oy9-ay2 aat 0.0000 167.1000 103.0000 """ """ dihedral_coeff oy4-ay1-oy9-ay2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 2.0170 """ """ dihedral_coeff oy4-ay1-oy9-ay2 mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff oy4-ay1-oy9-ay2 bb13 0.0000 2.0412 2.0170 """ """ dihedral_coeff oy4-ay1-oy9-ay2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 167.1000 103.0000 """ if """ $(is_typelabel(dihedral,ay2-oy9-ay1-oy4)) """ then """ dihedral_coeff ay2-oy9-ay1-oy4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay2-oy9-ay1-oy4 aat 0.0000 167.1000 103.0000 """ """ dihedral_coeff ay2-oy9-ay1-oy4 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 2.0170 """ """ dihedral_coeff ay2-oy9-ay1-oy4 mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff ay2-oy9-ay1-oy4 bb13 0.0000 2.0412 2.0170 """ """ dihedral_coeff ay2-oy9-ay1-oy4 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 167.1000 103.0000 """ if """ $(is_typelabel(dihedral,oy4-ay1-oy9-hoy)) """ then """ dihedral_coeff oy4-ay1-oy9-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy4-ay1-oy9-hoy aat 0.0000 167.1000 126.0000 """ """ dihedral_coeff oy4-ay1-oy9-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 0.9290 """ """ dihedral_coeff oy4-ay1-oy9-hoy mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff oy4-ay1-oy9-hoy bb13 0.0000 2.0412 0.9290 """ """ dihedral_coeff oy4-ay1-oy9-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 167.1000 126.0000 """ if """ $(is_typelabel(dihedral,hoy-oy9-ay1-oy4)) """ then """ dihedral_coeff hoy-oy9-ay1-oy4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oy9-ay1-oy4 aat 0.0000 167.1000 126.0000 """ """ dihedral_coeff hoy-oy9-ay1-oy4 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 0.9290 """ """ dihedral_coeff hoy-oy9-ay1-oy4 mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff hoy-oy9-ay1-oy4 bb13 0.0000 2.0412 0.9290 """ """ dihedral_coeff hoy-oy9-ay1-oy4 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 167.1000 126.0000 """ if """ $(is_typelabel(dihedral,oy5-ay1-oy9-ay2)) """ then """ dihedral_coeff oy5-ay1-oy9-ay2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy5-ay1-oy9-ay2 aat 0.0000 95.8000 103.0000 """ """ dihedral_coeff oy5-ay1-oy9-ay2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 2.0170 """ """ dihedral_coeff oy5-ay1-oy9-ay2 mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff oy5-ay1-oy9-ay2 bb13 0.0000 2.0234 2.0170 """ """ dihedral_coeff oy5-ay1-oy9-ay2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.8000 103.0000 """ if """ $(is_typelabel(dihedral,ay2-oy9-ay1-oy5)) """ then """ dihedral_coeff ay2-oy9-ay1-oy5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay2-oy9-ay1-oy5 aat 0.0000 95.8000 103.0000 """ """ dihedral_coeff ay2-oy9-ay1-oy5 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 2.0170 """ """ dihedral_coeff ay2-oy9-ay1-oy5 mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff ay2-oy9-ay1-oy5 bb13 0.0000 2.0234 2.0170 """ """ dihedral_coeff ay2-oy9-ay1-oy5 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.8000 103.0000 """ if """ $(is_typelabel(dihedral,oy5-ay1-oy9-hoy)) """ then """ dihedral_coeff oy5-ay1-oy9-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy5-ay1-oy9-hoy aat 0.0000 95.8000 126.0000 """ """ dihedral_coeff oy5-ay1-oy9-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 0.9290 """ """ dihedral_coeff oy5-ay1-oy9-hoy mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff oy5-ay1-oy9-hoy bb13 0.0000 2.0234 0.9290 """ """ dihedral_coeff oy5-ay1-oy9-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.8000 126.0000 """ if """ $(is_typelabel(dihedral,hoy-oy9-ay1-oy5)) """ then """ dihedral_coeff hoy-oy9-ay1-oy5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oy9-ay1-oy5 aat 0.0000 95.8000 126.0000 """ """ dihedral_coeff hoy-oy9-ay1-oy5 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 0.9290 """ """ dihedral_coeff hoy-oy9-ay1-oy5 mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff hoy-oy9-ay1-oy5 bb13 0.0000 2.0234 0.9290 """ """ dihedral_coeff hoy-oy9-ay1-oy5 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.8000 126.0000 """ if """ $(is_typelabel(dihedral,oy6-ay1-oy9-ay2)) """ then """ dihedral_coeff oy6-ay1-oy9-ay2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy6-ay1-oy9-ay2 aat 0.0000 77.0000 103.0000 """ """ dihedral_coeff oy6-ay1-oy9-ay2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 2.0170 """ """ dihedral_coeff oy6-ay1-oy9-ay2 mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff oy6-ay1-oy9-ay2 bb13 0.0000 2.0170 2.0170 """ """ dihedral_coeff oy6-ay1-oy9-ay2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 77.0000 103.0000 """ if """ $(is_typelabel(dihedral,ay2-oy9-ay1-oy6)) """ then """ dihedral_coeff ay2-oy9-ay1-oy6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay2-oy9-ay1-oy6 aat 0.0000 77.0000 103.0000 """ """ dihedral_coeff ay2-oy9-ay1-oy6 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 2.0170 """ """ dihedral_coeff ay2-oy9-ay1-oy6 mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff ay2-oy9-ay1-oy6 bb13 0.0000 2.0170 2.0170 """ """ dihedral_coeff ay2-oy9-ay1-oy6 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 77.0000 103.0000 """ if """ $(is_typelabel(dihedral,oy6-ay1-oy9-hoy)) """ then """ dihedral_coeff oy6-ay1-oy9-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy6-ay1-oy9-hoy aat 0.0000 77.0000 126.0000 """ """ dihedral_coeff oy6-ay1-oy9-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 0.9290 """ """ dihedral_coeff oy6-ay1-oy9-hoy mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff oy6-ay1-oy9-hoy bb13 0.0000 2.0170 0.9290 """ """ dihedral_coeff oy6-ay1-oy9-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 77.0000 126.0000 """ if """ $(is_typelabel(dihedral,hoy-oy9-ay1-oy6)) """ then """ dihedral_coeff hoy-oy9-ay1-oy6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oy9-ay1-oy6 aat 0.0000 77.0000 126.0000 """ """ dihedral_coeff hoy-oy9-ay1-oy6 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 0.9290 """ """ dihedral_coeff hoy-oy9-ay1-oy6 mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff hoy-oy9-ay1-oy6 bb13 0.0000 2.0170 0.9290 """ """ dihedral_coeff hoy-oy9-ay1-oy6 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 77.0000 126.0000 """ if """ $(is_typelabel(dihedral,oy7-ay1-oy5-ay2)) """ then """ dihedral_coeff oy7-ay1-oy5-ay2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy7-ay1-oy5-ay2 aat 0.0000 166.7000 101.6000 """ """ dihedral_coeff oy7-ay1-oy5-ay2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 2.0433 """ """ dihedral_coeff oy7-ay1-oy5-ay2 mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff oy7-ay1-oy5-ay2 bb13 0.0000 2.0212 2.0433 """ """ dihedral_coeff oy7-ay1-oy5-ay2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 166.7000 101.6000 """ if """ $(is_typelabel(dihedral,ay2-oy5-ay1-oy7)) """ then """ dihedral_coeff ay2-oy5-ay1-oy7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay2-oy5-ay1-oy7 aat 0.0000 166.7000 101.6000 """ """ dihedral_coeff ay2-oy5-ay1-oy7 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 2.0433 """ """ dihedral_coeff ay2-oy5-ay1-oy7 mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff ay2-oy5-ay1-oy7 bb13 0.0000 2.0212 2.0433 """ """ dihedral_coeff ay2-oy5-ay1-oy7 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 166.7000 101.6000 """ if """ $(is_typelabel(dihedral,oy7-ay1-oy5-hok)) """ then """ dihedral_coeff oy7-ay1-oy5-hok 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy7-ay1-oy5-hok aat 0.0000 166.7000 126.0000 """ """ dihedral_coeff oy7-ay1-oy5-hok ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 0.9290 """ """ dihedral_coeff oy7-ay1-oy5-hok mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff oy7-ay1-oy5-hok bb13 0.0000 2.0212 0.9290 """ """ dihedral_coeff oy7-ay1-oy5-hok at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 166.7000 126.0000 """ if """ $(is_typelabel(dihedral,hok-oy5-ay1-oy7)) """ then """ dihedral_coeff hok-oy5-ay1-oy7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hok-oy5-ay1-oy7 aat 0.0000 166.7000 126.0000 """ """ dihedral_coeff hok-oy5-ay1-oy7 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 0.9290 """ """ dihedral_coeff hok-oy5-ay1-oy7 mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff hok-oy5-ay1-oy7 bb13 0.0000 2.0212 0.9290 """ """ dihedral_coeff hok-oy5-ay1-oy7 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 166.7000 126.0000 """ if """ $(is_typelabel(dihedral,oy8-ay1-oy5-ay2)) """ then """ dihedral_coeff oy8-ay1-oy5-ay2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy8-ay1-oy5-ay2 aat 0.0000 78.4000 101.6000 """ """ dihedral_coeff oy8-ay1-oy5-ay2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 2.0433 """ """ dihedral_coeff oy8-ay1-oy5-ay2 mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff oy8-ay1-oy5-ay2 bb13 0.0000 2.0433 2.0433 """ """ dihedral_coeff oy8-ay1-oy5-ay2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78.4000 101.6000 """ if """ $(is_typelabel(dihedral,ay2-oy5-ay1-oy8)) """ then """ dihedral_coeff ay2-oy5-ay1-oy8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay2-oy5-ay1-oy8 aat 0.0000 78.4000 101.6000 """ """ dihedral_coeff ay2-oy5-ay1-oy8 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 2.0433 """ """ dihedral_coeff ay2-oy5-ay1-oy8 mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff ay2-oy5-ay1-oy8 bb13 0.0000 2.0433 2.0433 """ """ dihedral_coeff ay2-oy5-ay1-oy8 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78.4000 101.6000 """ if """ $(is_typelabel(dihedral,oy8-ay1-oy5-hok)) """ then """ dihedral_coeff oy8-ay1-oy5-hok 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy8-ay1-oy5-hok aat 0.0000 78.4000 126.0000 """ """ dihedral_coeff oy8-ay1-oy5-hok ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 0.9290 """ """ dihedral_coeff oy8-ay1-oy5-hok mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff oy8-ay1-oy5-hok bb13 0.0000 2.0433 0.9290 """ """ dihedral_coeff oy8-ay1-oy5-hok at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78.4000 126.0000 """ if """ $(is_typelabel(dihedral,hok-oy5-ay1-oy8)) """ then """ dihedral_coeff hok-oy5-ay1-oy8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hok-oy5-ay1-oy8 aat 0.0000 78.4000 126.0000 """ """ dihedral_coeff hok-oy5-ay1-oy8 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 0.9290 """ """ dihedral_coeff hok-oy5-ay1-oy8 mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff hok-oy5-ay1-oy8 bb13 0.0000 2.0433 0.9290 """ """ dihedral_coeff hok-oy5-ay1-oy8 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78.4000 126.0000 """ if """ $(is_typelabel(dihedral,oy4-ay1-oy5-ay2)) """ then """ dihedral_coeff oy4-ay1-oy5-ay2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy4-ay1-oy5-ay2 aat 0.0000 92.8000 101.6000 """ """ dihedral_coeff oy4-ay1-oy5-ay2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 2.0433 """ """ dihedral_coeff oy4-ay1-oy5-ay2 mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff oy4-ay1-oy5-ay2 bb13 0.0000 2.0412 2.0433 """ """ dihedral_coeff oy4-ay1-oy5-ay2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.8000 101.6000 """ if """ $(is_typelabel(dihedral,ay2-oy5-ay1-oy4)) """ then """ dihedral_coeff ay2-oy5-ay1-oy4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay2-oy5-ay1-oy4 aat 0.0000 92.8000 101.6000 """ """ dihedral_coeff ay2-oy5-ay1-oy4 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 2.0433 """ """ dihedral_coeff ay2-oy5-ay1-oy4 mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff ay2-oy5-ay1-oy4 bb13 0.0000 2.0412 2.0433 """ """ dihedral_coeff ay2-oy5-ay1-oy4 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.8000 101.6000 """ if """ $(is_typelabel(dihedral,oy4-ay1-oy5-hok)) """ then """ dihedral_coeff oy4-ay1-oy5-hok 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy4-ay1-oy5-hok aat 0.0000 92.8000 126.0000 """ """ dihedral_coeff oy4-ay1-oy5-hok ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 0.9290 """ """ dihedral_coeff oy4-ay1-oy5-hok mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff oy4-ay1-oy5-hok bb13 0.0000 2.0412 0.9290 """ """ dihedral_coeff oy4-ay1-oy5-hok at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.8000 126.0000 """ if """ $(is_typelabel(dihedral,hok-oy5-ay1-oy4)) """ then """ dihedral_coeff hok-oy5-ay1-oy4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hok-oy5-ay1-oy4 aat 0.0000 92.8000 126.0000 """ """ dihedral_coeff hok-oy5-ay1-oy4 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 0.9290 """ """ dihedral_coeff hok-oy5-ay1-oy4 mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff hok-oy5-ay1-oy4 bb13 0.0000 2.0412 0.9290 """ """ dihedral_coeff hok-oy5-ay1-oy4 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.8000 126.0000 """ if """ $(is_typelabel(dihedral,oy9-ay1-oy5-ay2)) """ then """ dihedral_coeff oy9-ay1-oy5-ay2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy9-ay1-oy5-ay2 aat 0.0000 95.8000 101.6000 """ """ dihedral_coeff oy9-ay1-oy5-ay2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 2.0433 """ """ dihedral_coeff oy9-ay1-oy5-ay2 mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff oy9-ay1-oy5-ay2 bb13 0.0000 2.0128 2.0433 """ """ dihedral_coeff oy9-ay1-oy5-ay2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.8000 101.6000 """ if """ $(is_typelabel(dihedral,ay2-oy5-ay1-oy9)) """ then """ dihedral_coeff ay2-oy5-ay1-oy9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay2-oy5-ay1-oy9 aat 0.0000 95.8000 101.6000 """ """ dihedral_coeff ay2-oy5-ay1-oy9 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 2.0433 """ """ dihedral_coeff ay2-oy5-ay1-oy9 mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff ay2-oy5-ay1-oy9 bb13 0.0000 2.0128 2.0433 """ """ dihedral_coeff ay2-oy5-ay1-oy9 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.8000 101.6000 """ if """ $(is_typelabel(dihedral,oy9-ay1-oy5-hok)) """ then """ dihedral_coeff oy9-ay1-oy5-hok 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy9-ay1-oy5-hok aat 0.0000 95.8000 126.0000 """ """ dihedral_coeff oy9-ay1-oy5-hok ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 0.9290 """ """ dihedral_coeff oy9-ay1-oy5-hok mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff oy9-ay1-oy5-hok bb13 0.0000 2.0128 0.9290 """ """ dihedral_coeff oy9-ay1-oy5-hok at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.8000 126.0000 """ if """ $(is_typelabel(dihedral,hok-oy5-ay1-oy9)) """ then """ dihedral_coeff hok-oy5-ay1-oy9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hok-oy5-ay1-oy9 aat 0.0000 95.8000 126.0000 """ """ dihedral_coeff hok-oy5-ay1-oy9 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 0.9290 """ """ dihedral_coeff hok-oy5-ay1-oy9 mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff hok-oy5-ay1-oy9 bb13 0.0000 2.0128 0.9290 """ """ dihedral_coeff hok-oy5-ay1-oy9 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.8000 126.0000 """ if """ $(is_typelabel(dihedral,oy6-ay1-oy5-ay2)) """ then """ dihedral_coeff oy6-ay1-oy5-ay2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy6-ay1-oy5-ay2 aat 0.0000 94.8000 101.6000 """ """ dihedral_coeff oy6-ay1-oy5-ay2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 2.0433 """ """ dihedral_coeff oy6-ay1-oy5-ay2 mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff oy6-ay1-oy5-ay2 bb13 0.0000 2.0170 2.0433 """ """ dihedral_coeff oy6-ay1-oy5-ay2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94.8000 101.6000 """ if """ $(is_typelabel(dihedral,ay2-oy5-ay1-oy6)) """ then """ dihedral_coeff ay2-oy5-ay1-oy6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay2-oy5-ay1-oy6 aat 0.0000 94.8000 101.6000 """ """ dihedral_coeff ay2-oy5-ay1-oy6 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 2.0433 """ """ dihedral_coeff ay2-oy5-ay1-oy6 mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff ay2-oy5-ay1-oy6 bb13 0.0000 2.0170 2.0433 """ """ dihedral_coeff ay2-oy5-ay1-oy6 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94.8000 101.6000 """ if """ $(is_typelabel(dihedral,oy6-ay1-oy5-hok)) """ then """ dihedral_coeff oy6-ay1-oy5-hok 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy6-ay1-oy5-hok aat 0.0000 94.8000 126.0000 """ """ dihedral_coeff oy6-ay1-oy5-hok ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 0.9290 """ """ dihedral_coeff oy6-ay1-oy5-hok mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff oy6-ay1-oy5-hok bb13 0.0000 2.0170 0.9290 """ """ dihedral_coeff oy6-ay1-oy5-hok at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94.8000 126.0000 """ if """ $(is_typelabel(dihedral,hok-oy5-ay1-oy6)) """ then """ dihedral_coeff hok-oy5-ay1-oy6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hok-oy5-ay1-oy6 aat 0.0000 94.8000 126.0000 """ """ dihedral_coeff hok-oy5-ay1-oy6 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 0.9290 """ """ dihedral_coeff hok-oy5-ay1-oy6 mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff hok-oy5-ay1-oy6 bb13 0.0000 2.0170 0.9290 """ """ dihedral_coeff hok-oy5-ay1-oy6 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94.8000 126.0000 """ if """ $(is_typelabel(dihedral,oy7-ay1-oy6-ay2)) """ then """ dihedral_coeff oy7-ay1-oy6-ay2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy7-ay1-oy6-ay2 aat 0.0000 95.6000 103.0000 """ """ dihedral_coeff oy7-ay1-oy6-ay2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 2.0128 """ """ dihedral_coeff oy7-ay1-oy6-ay2 mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff oy7-ay1-oy6-ay2 bb13 0.0000 2.0212 2.0128 """ """ dihedral_coeff oy7-ay1-oy6-ay2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.6000 103.0000 """ if """ $(is_typelabel(dihedral,ay2-oy6-ay1-oy7)) """ then """ dihedral_coeff ay2-oy6-ay1-oy7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay2-oy6-ay1-oy7 aat 0.0000 95.6000 103.0000 """ """ dihedral_coeff ay2-oy6-ay1-oy7 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 2.0128 """ """ dihedral_coeff ay2-oy6-ay1-oy7 mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff ay2-oy6-ay1-oy7 bb13 0.0000 2.0212 2.0128 """ """ dihedral_coeff ay2-oy6-ay1-oy7 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.6000 103.0000 """ if """ $(is_typelabel(dihedral,oy7-ay1-oy6-hok)) """ then """ dihedral_coeff oy7-ay1-oy6-hok 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy7-ay1-oy6-hok aat 0.0000 95.6000 126.0000 """ """ dihedral_coeff oy7-ay1-oy6-hok ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 0.9290 """ """ dihedral_coeff oy7-ay1-oy6-hok mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff oy7-ay1-oy6-hok bb13 0.0000 2.0212 0.9290 """ """ dihedral_coeff oy7-ay1-oy6-hok at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.6000 126.0000 """ if """ $(is_typelabel(dihedral,hok-oy6-ay1-oy7)) """ then """ dihedral_coeff hok-oy6-ay1-oy7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hok-oy6-ay1-oy7 aat 0.0000 95.6000 126.0000 """ """ dihedral_coeff hok-oy6-ay1-oy7 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 0.9290 """ """ dihedral_coeff hok-oy6-ay1-oy7 mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff hok-oy6-ay1-oy7 bb13 0.0000 2.0212 0.9290 """ """ dihedral_coeff hok-oy6-ay1-oy7 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.6000 126.0000 """ if """ $(is_typelabel(dihedral,oy8-ay1-oy6-ay2)) """ then """ dihedral_coeff oy8-ay1-oy6-ay2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy8-ay1-oy6-ay2 aat 0.0000 167.3000 103.0000 """ """ dihedral_coeff oy8-ay1-oy6-ay2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 2.0128 """ """ dihedral_coeff oy8-ay1-oy6-ay2 mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff oy8-ay1-oy6-ay2 bb13 0.0000 2.0433 2.0128 """ """ dihedral_coeff oy8-ay1-oy6-ay2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 167.3000 103.0000 """ if """ $(is_typelabel(dihedral,ay2-oy6-ay1-oy8)) """ then """ dihedral_coeff ay2-oy6-ay1-oy8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay2-oy6-ay1-oy8 aat 0.0000 167.3000 103.0000 """ """ dihedral_coeff ay2-oy6-ay1-oy8 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 2.0128 """ """ dihedral_coeff ay2-oy6-ay1-oy8 mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff ay2-oy6-ay1-oy8 bb13 0.0000 2.0433 2.0128 """ """ dihedral_coeff ay2-oy6-ay1-oy8 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 167.3000 103.0000 """ if """ $(is_typelabel(dihedral,oy8-ay1-oy6-hok)) """ then """ dihedral_coeff oy8-ay1-oy6-hok 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy8-ay1-oy6-hok aat 0.0000 167.3000 126.0000 """ """ dihedral_coeff oy8-ay1-oy6-hok ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 0.9290 """ """ dihedral_coeff oy8-ay1-oy6-hok mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff oy8-ay1-oy6-hok bb13 0.0000 2.0433 0.9290 """ """ dihedral_coeff oy8-ay1-oy6-hok at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 167.3000 126.0000 """ if """ $(is_typelabel(dihedral,hok-oy6-ay1-oy8)) """ then """ dihedral_coeff hok-oy6-ay1-oy8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hok-oy6-ay1-oy8 aat 0.0000 167.3000 126.0000 """ """ dihedral_coeff hok-oy6-ay1-oy8 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 0.9290 """ """ dihedral_coeff hok-oy6-ay1-oy8 mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff hok-oy6-ay1-oy8 bb13 0.0000 2.0433 0.9290 """ """ dihedral_coeff hok-oy6-ay1-oy8 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 167.3000 126.0000 """ if """ $(is_typelabel(dihedral,oy4-ay1-oy6-ay2)) """ then """ dihedral_coeff oy4-ay1-oy6-ay2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy4-ay1-oy6-ay2 aat 0.0000 92.7000 103.0000 """ """ dihedral_coeff oy4-ay1-oy6-ay2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 2.0128 """ """ dihedral_coeff oy4-ay1-oy6-ay2 mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff oy4-ay1-oy6-ay2 bb13 0.0000 2.0412 2.0128 """ """ dihedral_coeff oy4-ay1-oy6-ay2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.7000 103.0000 """ if """ $(is_typelabel(dihedral,ay2-oy6-ay1-oy4)) """ then """ dihedral_coeff ay2-oy6-ay1-oy4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay2-oy6-ay1-oy4 aat 0.0000 92.7000 103.0000 """ """ dihedral_coeff ay2-oy6-ay1-oy4 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 2.0128 """ """ dihedral_coeff ay2-oy6-ay1-oy4 mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff ay2-oy6-ay1-oy4 bb13 0.0000 2.0412 2.0128 """ """ dihedral_coeff ay2-oy6-ay1-oy4 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.7000 103.0000 """ if """ $(is_typelabel(dihedral,oy4-ay1-oy6-hok)) """ then """ dihedral_coeff oy4-ay1-oy6-hok 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy4-ay1-oy6-hok aat 0.0000 92.7000 126.0000 """ """ dihedral_coeff oy4-ay1-oy6-hok ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 0.9290 """ """ dihedral_coeff oy4-ay1-oy6-hok mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff oy4-ay1-oy6-hok bb13 0.0000 2.0412 0.9290 """ """ dihedral_coeff oy4-ay1-oy6-hok at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.7000 126.0000 """ if """ $(is_typelabel(dihedral,hok-oy6-ay1-oy4)) """ then """ dihedral_coeff hok-oy6-ay1-oy4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hok-oy6-ay1-oy4 aat 0.0000 92.7000 126.0000 """ """ dihedral_coeff hok-oy6-ay1-oy4 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 0.9290 """ """ dihedral_coeff hok-oy6-ay1-oy4 mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff hok-oy6-ay1-oy4 bb13 0.0000 2.0412 0.9290 """ """ dihedral_coeff hok-oy6-ay1-oy4 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.7000 126.0000 """ if """ $(is_typelabel(dihedral,oy9-ay1-oy6-ay2)) """ then """ dihedral_coeff oy9-ay1-oy6-ay2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy9-ay1-oy6-ay2 aat 0.0000 77.0000 103.0000 """ """ dihedral_coeff oy9-ay1-oy6-ay2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 2.0128 """ """ dihedral_coeff oy9-ay1-oy6-ay2 mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff oy9-ay1-oy6-ay2 bb13 0.0000 2.0128 2.0128 """ """ dihedral_coeff oy9-ay1-oy6-ay2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 77.0000 103.0000 """ if """ $(is_typelabel(dihedral,ay2-oy6-ay1-oy9)) """ then """ dihedral_coeff ay2-oy6-ay1-oy9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay2-oy6-ay1-oy9 aat 0.0000 77.0000 103.0000 """ """ dihedral_coeff ay2-oy6-ay1-oy9 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 2.0128 """ """ dihedral_coeff ay2-oy6-ay1-oy9 mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff ay2-oy6-ay1-oy9 bb13 0.0000 2.0128 2.0128 """ """ dihedral_coeff ay2-oy6-ay1-oy9 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 77.0000 103.0000 """ if """ $(is_typelabel(dihedral,oy9-ay1-oy6-hok)) """ then """ dihedral_coeff oy9-ay1-oy6-hok 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy9-ay1-oy6-hok aat 0.0000 77.0000 126.0000 """ """ dihedral_coeff oy9-ay1-oy6-hok ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 0.9290 """ """ dihedral_coeff oy9-ay1-oy6-hok mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff oy9-ay1-oy6-hok bb13 0.0000 2.0128 0.9290 """ """ dihedral_coeff oy9-ay1-oy6-hok at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 77.0000 126.0000 """ if """ $(is_typelabel(dihedral,hok-oy6-ay1-oy9)) """ then """ dihedral_coeff hok-oy6-ay1-oy9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hok-oy6-ay1-oy9 aat 0.0000 77.0000 126.0000 """ """ dihedral_coeff hok-oy6-ay1-oy9 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 0.9290 """ """ dihedral_coeff hok-oy6-ay1-oy9 mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff hok-oy6-ay1-oy9 bb13 0.0000 2.0128 0.9290 """ """ dihedral_coeff hok-oy6-ay1-oy9 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 77.0000 126.0000 """ if """ $(is_typelabel(dihedral,oy5-ay1-oy6-ay2)) """ then """ dihedral_coeff oy5-ay1-oy6-ay2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy5-ay1-oy6-ay2 aat 0.0000 94.8000 103.0000 """ """ dihedral_coeff oy5-ay1-oy6-ay2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 2.0128 """ """ dihedral_coeff oy5-ay1-oy6-ay2 mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff oy5-ay1-oy6-ay2 bb13 0.0000 2.0234 2.0128 """ """ dihedral_coeff oy5-ay1-oy6-ay2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94.8000 103.0000 """ if """ $(is_typelabel(dihedral,ay2-oy6-ay1-oy5)) """ then """ dihedral_coeff ay2-oy6-ay1-oy5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay2-oy6-ay1-oy5 aat 0.0000 94.8000 103.0000 """ """ dihedral_coeff ay2-oy6-ay1-oy5 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 2.0128 """ """ dihedral_coeff ay2-oy6-ay1-oy5 mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff ay2-oy6-ay1-oy5 bb13 0.0000 2.0234 2.0128 """ """ dihedral_coeff ay2-oy6-ay1-oy5 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94.8000 103.0000 """ if """ $(is_typelabel(dihedral,oy5-ay1-oy6-hok)) """ then """ dihedral_coeff oy5-ay1-oy6-hok 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy5-ay1-oy6-hok aat 0.0000 94.8000 126.0000 """ """ dihedral_coeff oy5-ay1-oy6-hok ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 0.9290 """ """ dihedral_coeff oy5-ay1-oy6-hok mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff oy5-ay1-oy6-hok bb13 0.0000 2.0234 0.9290 """ """ dihedral_coeff oy5-ay1-oy6-hok at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94.8000 126.0000 """ if """ $(is_typelabel(dihedral,hok-oy6-ay1-oy5)) """ then """ dihedral_coeff hok-oy6-ay1-oy5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hok-oy6-ay1-oy5 aat 0.0000 94.8000 126.0000 """ """ dihedral_coeff hok-oy6-ay1-oy5 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 0.9290 """ """ dihedral_coeff hok-oy6-ay1-oy5 mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff hok-oy6-ay1-oy5 bb13 0.0000 2.0234 0.9290 """ """ dihedral_coeff hok-oy6-ay1-oy5 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94.8000 126.0000 """ if """ $(is_typelabel(dihedral,oy7-ay2-oy8-ay1)) """ then """ dihedral_coeff oy7-ay2-oy8-ay1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy7-ay2-oy8-ay1 aat 0.0000 92.8000 101.6000 """ """ dihedral_coeff oy7-ay2-oy8-ay1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 2.0433 """ """ dihedral_coeff oy7-ay2-oy8-ay1 mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff oy7-ay2-oy8-ay1 bb13 0.0000 2.0412 2.0433 """ """ dihedral_coeff oy7-ay2-oy8-ay1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.8000 101.6000 """ if """ $(is_typelabel(dihedral,ay1-oy8-ay2-oy7)) """ then """ dihedral_coeff ay1-oy8-ay2-oy7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay1-oy8-ay2-oy7 aat 0.0000 92.8000 101.6000 """ """ dihedral_coeff ay1-oy8-ay2-oy7 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 2.0433 """ """ dihedral_coeff ay1-oy8-ay2-oy7 mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff ay1-oy8-ay2-oy7 bb13 0.0000 2.0412 2.0433 """ """ dihedral_coeff ay1-oy8-ay2-oy7 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.8000 101.6000 """ if """ $(is_typelabel(dihedral,oy7-ay2-oy8-sy2)) """ then """ dihedral_coeff oy7-ay2-oy8-sy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy7-ay2-oy8-sy2 aat 0.0000 92.8000 123.8000 """ """ dihedral_coeff oy7-ay2-oy8-sy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 1.7304 """ """ dihedral_coeff oy7-ay2-oy8-sy2 mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff oy7-ay2-oy8-sy2 bb13 0.0000 2.0412 1.7304 """ """ dihedral_coeff oy7-ay2-oy8-sy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.8000 123.8000 """ if """ $(is_typelabel(dihedral,sy2-oy8-ay2-oy7)) """ then """ dihedral_coeff sy2-oy8-ay2-oy7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy2-oy8-ay2-oy7 aat 0.0000 92.8000 123.8000 """ """ dihedral_coeff sy2-oy8-ay2-oy7 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 1.7304 """ """ dihedral_coeff sy2-oy8-ay2-oy7 mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff sy2-oy8-ay2-oy7 bb13 0.0000 2.0412 1.7304 """ """ dihedral_coeff sy2-oy8-ay2-oy7 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.8000 123.8000 """ if """ $(is_typelabel(dihedral,oy9-ay2-oy8-ay1)) """ then """ dihedral_coeff oy9-ay2-oy8-ay1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy9-ay2-oy8-ay1 aat 0.0000 94.8000 101.6000 """ """ dihedral_coeff oy9-ay2-oy8-ay1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 2.0433 """ """ dihedral_coeff oy9-ay2-oy8-ay1 mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff oy9-ay2-oy8-ay1 bb13 0.0000 2.0170 2.0433 """ """ dihedral_coeff oy9-ay2-oy8-ay1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94.8000 101.6000 """ if """ $(is_typelabel(dihedral,ay1-oy8-ay2-oy9)) """ then """ dihedral_coeff ay1-oy8-ay2-oy9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay1-oy8-ay2-oy9 aat 0.0000 94.8000 101.6000 """ """ dihedral_coeff ay1-oy8-ay2-oy9 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 2.0433 """ """ dihedral_coeff ay1-oy8-ay2-oy9 mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff ay1-oy8-ay2-oy9 bb13 0.0000 2.0170 2.0433 """ """ dihedral_coeff ay1-oy8-ay2-oy9 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94.8000 101.6000 """ if """ $(is_typelabel(dihedral,oy9-ay2-oy8-sy2)) """ then """ dihedral_coeff oy9-ay2-oy8-sy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy9-ay2-oy8-sy2 aat 0.0000 94.8000 123.8000 """ """ dihedral_coeff oy9-ay2-oy8-sy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 1.7304 """ """ dihedral_coeff oy9-ay2-oy8-sy2 mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff oy9-ay2-oy8-sy2 bb13 0.0000 2.0170 1.7304 """ """ dihedral_coeff oy9-ay2-oy8-sy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94.8000 123.8000 """ if """ $(is_typelabel(dihedral,sy2-oy8-ay2-oy9)) """ then """ dihedral_coeff sy2-oy8-ay2-oy9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy2-oy8-ay2-oy9 aat 0.0000 94.8000 123.8000 """ """ dihedral_coeff sy2-oy8-ay2-oy9 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 1.7304 """ """ dihedral_coeff sy2-oy8-ay2-oy9 mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff sy2-oy8-ay2-oy9 bb13 0.0000 2.0170 1.7304 """ """ dihedral_coeff sy2-oy8-ay2-oy9 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94.8000 123.8000 """ if """ $(is_typelabel(dihedral,oy6-ay2-oy8-ay1)) """ then """ dihedral_coeff oy6-ay2-oy8-ay1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy6-ay2-oy8-ay1 aat 0.0000 95.8000 101.6000 """ """ dihedral_coeff oy6-ay2-oy8-ay1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 2.0433 """ """ dihedral_coeff oy6-ay2-oy8-ay1 mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff oy6-ay2-oy8-ay1 bb13 0.0000 2.0128 2.0433 """ """ dihedral_coeff oy6-ay2-oy8-ay1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.8000 101.6000 """ if """ $(is_typelabel(dihedral,ay1-oy8-ay2-oy6)) """ then """ dihedral_coeff ay1-oy8-ay2-oy6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay1-oy8-ay2-oy6 aat 0.0000 95.8000 101.6000 """ """ dihedral_coeff ay1-oy8-ay2-oy6 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 2.0433 """ """ dihedral_coeff ay1-oy8-ay2-oy6 mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff ay1-oy8-ay2-oy6 bb13 0.0000 2.0128 2.0433 """ """ dihedral_coeff ay1-oy8-ay2-oy6 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.8000 101.6000 """ if """ $(is_typelabel(dihedral,oy6-ay2-oy8-sy2)) """ then """ dihedral_coeff oy6-ay2-oy8-sy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy6-ay2-oy8-sy2 aat 0.0000 95.8000 123.8000 """ """ dihedral_coeff oy6-ay2-oy8-sy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 1.7304 """ """ dihedral_coeff oy6-ay2-oy8-sy2 mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff oy6-ay2-oy8-sy2 bb13 0.0000 2.0128 1.7304 """ """ dihedral_coeff oy6-ay2-oy8-sy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.8000 123.8000 """ if """ $(is_typelabel(dihedral,sy2-oy8-ay2-oy6)) """ then """ dihedral_coeff sy2-oy8-ay2-oy6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy2-oy8-ay2-oy6 aat 0.0000 95.8000 123.8000 """ """ dihedral_coeff sy2-oy8-ay2-oy6 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 1.7304 """ """ dihedral_coeff sy2-oy8-ay2-oy6 mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff sy2-oy8-ay2-oy6 bb13 0.0000 2.0128 1.7304 """ """ dihedral_coeff sy2-oy8-ay2-oy6 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.8000 123.8000 """ if """ $(is_typelabel(dihedral,oy5-ay2-oy8-ay1)) """ then """ dihedral_coeff oy5-ay2-oy8-ay1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy5-ay2-oy8-ay1 aat 0.0000 78.4000 101.6000 """ """ dihedral_coeff oy5-ay2-oy8-ay1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 2.0433 """ """ dihedral_coeff oy5-ay2-oy8-ay1 mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff oy5-ay2-oy8-ay1 bb13 0.0000 2.0433 2.0433 """ """ dihedral_coeff oy5-ay2-oy8-ay1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78.4000 101.6000 """ if """ $(is_typelabel(dihedral,ay1-oy8-ay2-oy5)) """ then """ dihedral_coeff ay1-oy8-ay2-oy5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay1-oy8-ay2-oy5 aat 0.0000 78.4000 101.6000 """ """ dihedral_coeff ay1-oy8-ay2-oy5 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 2.0433 """ """ dihedral_coeff ay1-oy8-ay2-oy5 mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff ay1-oy8-ay2-oy5 bb13 0.0000 2.0433 2.0433 """ """ dihedral_coeff ay1-oy8-ay2-oy5 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78.4000 101.6000 """ if """ $(is_typelabel(dihedral,oy5-ay2-oy8-sy2)) """ then """ dihedral_coeff oy5-ay2-oy8-sy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy5-ay2-oy8-sy2 aat 0.0000 78.4000 123.8000 """ """ dihedral_coeff oy5-ay2-oy8-sy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 1.7304 """ """ dihedral_coeff oy5-ay2-oy8-sy2 mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff oy5-ay2-oy8-sy2 bb13 0.0000 2.0433 1.7304 """ """ dihedral_coeff oy5-ay2-oy8-sy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78.4000 123.8000 """ if """ $(is_typelabel(dihedral,sy2-oy8-ay2-oy5)) """ then """ dihedral_coeff sy2-oy8-ay2-oy5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy2-oy8-ay2-oy5 aat 0.0000 78.4000 123.8000 """ """ dihedral_coeff sy2-oy8-ay2-oy5 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 1.7304 """ """ dihedral_coeff sy2-oy8-ay2-oy5 mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff sy2-oy8-ay2-oy5 bb13 0.0000 2.0433 1.7304 """ """ dihedral_coeff sy2-oy8-ay2-oy5 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78.4000 123.8000 """ if """ $(is_typelabel(dihedral,oy4-ay2-oy8-ay1)) """ then """ dihedral_coeff oy4-ay2-oy8-ay1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy4-ay2-oy8-ay1 aat 0.0000 166.7000 101.6000 """ """ dihedral_coeff oy4-ay2-oy8-ay1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 2.0433 """ """ dihedral_coeff oy4-ay2-oy8-ay1 mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff oy4-ay2-oy8-ay1 bb13 0.0000 2.0212 2.0433 """ """ dihedral_coeff oy4-ay2-oy8-ay1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 166.7000 101.6000 """ if """ $(is_typelabel(dihedral,ay1-oy8-ay2-oy4)) """ then """ dihedral_coeff ay1-oy8-ay2-oy4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay1-oy8-ay2-oy4 aat 0.0000 166.7000 101.6000 """ """ dihedral_coeff ay1-oy8-ay2-oy4 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 2.0433 """ """ dihedral_coeff ay1-oy8-ay2-oy4 mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff ay1-oy8-ay2-oy4 bb13 0.0000 2.0212 2.0433 """ """ dihedral_coeff ay1-oy8-ay2-oy4 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 166.7000 101.6000 """ if """ $(is_typelabel(dihedral,oy4-ay2-oy8-sy2)) """ then """ dihedral_coeff oy4-ay2-oy8-sy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy4-ay2-oy8-sy2 aat 0.0000 166.7000 123.8000 """ """ dihedral_coeff oy4-ay2-oy8-sy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 1.7304 """ """ dihedral_coeff oy4-ay2-oy8-sy2 mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff oy4-ay2-oy8-sy2 bb13 0.0000 2.0212 1.7304 """ """ dihedral_coeff oy4-ay2-oy8-sy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 166.7000 123.8000 """ if """ $(is_typelabel(dihedral,sy2-oy8-ay2-oy4)) """ then """ dihedral_coeff sy2-oy8-ay2-oy4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy2-oy8-ay2-oy4 aat 0.0000 166.7000 123.8000 """ """ dihedral_coeff sy2-oy8-ay2-oy4 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 1.7304 """ """ dihedral_coeff sy2-oy8-ay2-oy4 mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff sy2-oy8-ay2-oy4 bb13 0.0000 2.0212 1.7304 """ """ dihedral_coeff sy2-oy8-ay2-oy4 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 166.7000 123.8000 """ if """ $(is_typelabel(dihedral,oy8-ay2-oy7-ay1)) """ then """ dihedral_coeff oy8-ay2-oy7-ay1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy8-ay2-oy7-ay1 aat 0.0000 92.8000 101.6000 """ """ dihedral_coeff oy8-ay2-oy7-ay1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 2.0212 """ """ dihedral_coeff oy8-ay2-oy7-ay1 mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff oy8-ay2-oy7-ay1 bb13 0.0000 2.0234 2.0212 """ """ dihedral_coeff oy8-ay2-oy7-ay1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.8000 101.6000 """ if """ $(is_typelabel(dihedral,ay1-oy7-ay2-oy8)) """ then """ dihedral_coeff ay1-oy7-ay2-oy8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay1-oy7-ay2-oy8 aat 0.0000 92.8000 101.6000 """ """ dihedral_coeff ay1-oy7-ay2-oy8 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 2.0212 """ """ dihedral_coeff ay1-oy7-ay2-oy8 mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff ay1-oy7-ay2-oy8 bb13 0.0000 2.0234 2.0212 """ """ dihedral_coeff ay1-oy7-ay2-oy8 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.8000 101.6000 """ if """ $(is_typelabel(dihedral,oy8-ay2-oy7-sy1)) """ then """ dihedral_coeff oy8-ay2-oy7-sy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy8-ay2-oy7-sy1 aat 0.0000 92.8000 127.5000 """ """ dihedral_coeff oy8-ay2-oy7-sy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 1.7315 """ """ dihedral_coeff oy8-ay2-oy7-sy1 mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff oy8-ay2-oy7-sy1 bb13 0.0000 2.0234 1.7315 """ """ dihedral_coeff oy8-ay2-oy7-sy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.8000 127.5000 """ if """ $(is_typelabel(dihedral,sy1-oy7-ay2-oy8)) """ then """ dihedral_coeff sy1-oy7-ay2-oy8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy1-oy7-ay2-oy8 aat 0.0000 92.8000 127.5000 """ """ dihedral_coeff sy1-oy7-ay2-oy8 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 1.7315 """ """ dihedral_coeff sy1-oy7-ay2-oy8 mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff sy1-oy7-ay2-oy8 bb13 0.0000 2.0234 1.7315 """ """ dihedral_coeff sy1-oy7-ay2-oy8 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.8000 127.5000 """ if """ $(is_typelabel(dihedral,oy9-ay2-oy7-ay1)) """ then """ dihedral_coeff oy9-ay2-oy7-ay1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy9-ay2-oy7-ay1 aat 0.0000 92.7000 101.6000 """ """ dihedral_coeff oy9-ay2-oy7-ay1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 2.0212 """ """ dihedral_coeff oy9-ay2-oy7-ay1 mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff oy9-ay2-oy7-ay1 bb13 0.0000 2.0170 2.0212 """ """ dihedral_coeff oy9-ay2-oy7-ay1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.7000 101.6000 """ if """ $(is_typelabel(dihedral,ay1-oy7-ay2-oy9)) """ then """ dihedral_coeff ay1-oy7-ay2-oy9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay1-oy7-ay2-oy9 aat 0.0000 92.7000 101.6000 """ """ dihedral_coeff ay1-oy7-ay2-oy9 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 2.0212 """ """ dihedral_coeff ay1-oy7-ay2-oy9 mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff ay1-oy7-ay2-oy9 bb13 0.0000 2.0170 2.0212 """ """ dihedral_coeff ay1-oy7-ay2-oy9 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.7000 101.6000 """ if """ $(is_typelabel(dihedral,oy9-ay2-oy7-sy1)) """ then """ dihedral_coeff oy9-ay2-oy7-sy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy9-ay2-oy7-sy1 aat 0.0000 92.7000 127.5000 """ """ dihedral_coeff oy9-ay2-oy7-sy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 1.7315 """ """ dihedral_coeff oy9-ay2-oy7-sy1 mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff oy9-ay2-oy7-sy1 bb13 0.0000 2.0170 1.7315 """ """ dihedral_coeff oy9-ay2-oy7-sy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.7000 127.5000 """ if """ $(is_typelabel(dihedral,sy1-oy7-ay2-oy9)) """ then """ dihedral_coeff sy1-oy7-ay2-oy9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy1-oy7-ay2-oy9 aat 0.0000 92.7000 127.5000 """ """ dihedral_coeff sy1-oy7-ay2-oy9 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 1.7315 """ """ dihedral_coeff sy1-oy7-ay2-oy9 mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff sy1-oy7-ay2-oy9 bb13 0.0000 2.0170 1.7315 """ """ dihedral_coeff sy1-oy7-ay2-oy9 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.7000 127.5000 """ if """ $(is_typelabel(dihedral,oy6-ay2-oy7-ay1)) """ then """ dihedral_coeff oy6-ay2-oy7-ay1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy6-ay2-oy7-ay1 aat 0.0000 167.1000 101.6000 """ """ dihedral_coeff oy6-ay2-oy7-ay1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 2.0212 """ """ dihedral_coeff oy6-ay2-oy7-ay1 mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff oy6-ay2-oy7-ay1 bb13 0.0000 2.0128 2.0212 """ """ dihedral_coeff oy6-ay2-oy7-ay1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 167.1000 101.6000 """ if """ $(is_typelabel(dihedral,ay1-oy7-ay2-oy6)) """ then """ dihedral_coeff ay1-oy7-ay2-oy6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay1-oy7-ay2-oy6 aat 0.0000 167.1000 101.6000 """ """ dihedral_coeff ay1-oy7-ay2-oy6 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 2.0212 """ """ dihedral_coeff ay1-oy7-ay2-oy6 mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff ay1-oy7-ay2-oy6 bb13 0.0000 2.0128 2.0212 """ """ dihedral_coeff ay1-oy7-ay2-oy6 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 167.1000 101.6000 """ if """ $(is_typelabel(dihedral,oy6-ay2-oy7-sy1)) """ then """ dihedral_coeff oy6-ay2-oy7-sy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy6-ay2-oy7-sy1 aat 0.0000 167.1000 127.5000 """ """ dihedral_coeff oy6-ay2-oy7-sy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 1.7315 """ """ dihedral_coeff oy6-ay2-oy7-sy1 mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff oy6-ay2-oy7-sy1 bb13 0.0000 2.0128 1.7315 """ """ dihedral_coeff oy6-ay2-oy7-sy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 167.1000 127.5000 """ if """ $(is_typelabel(dihedral,sy1-oy7-ay2-oy6)) """ then """ dihedral_coeff sy1-oy7-ay2-oy6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy1-oy7-ay2-oy6 aat 0.0000 167.1000 127.5000 """ """ dihedral_coeff sy1-oy7-ay2-oy6 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 1.7315 """ """ dihedral_coeff sy1-oy7-ay2-oy6 mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff sy1-oy7-ay2-oy6 bb13 0.0000 2.0128 1.7315 """ """ dihedral_coeff sy1-oy7-ay2-oy6 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 167.1000 127.5000 """ if """ $(is_typelabel(dihedral,oy5-ay2-oy7-ay1)) """ then """ dihedral_coeff oy5-ay2-oy7-ay1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy5-ay2-oy7-ay1 aat 0.0000 98.2000 101.6000 """ """ dihedral_coeff oy5-ay2-oy7-ay1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 2.0212 """ """ dihedral_coeff oy5-ay2-oy7-ay1 mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff oy5-ay2-oy7-ay1 bb13 0.0000 2.0433 2.0212 """ """ dihedral_coeff oy5-ay2-oy7-ay1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 98.2000 101.6000 """ if """ $(is_typelabel(dihedral,ay1-oy7-ay2-oy5)) """ then """ dihedral_coeff ay1-oy7-ay2-oy5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay1-oy7-ay2-oy5 aat 0.0000 98.2000 101.6000 """ """ dihedral_coeff ay1-oy7-ay2-oy5 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 2.0212 """ """ dihedral_coeff ay1-oy7-ay2-oy5 mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff ay1-oy7-ay2-oy5 bb13 0.0000 2.0433 2.0212 """ """ dihedral_coeff ay1-oy7-ay2-oy5 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 98.2000 101.6000 """ if """ $(is_typelabel(dihedral,oy5-ay2-oy7-sy1)) """ then """ dihedral_coeff oy5-ay2-oy7-sy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy5-ay2-oy7-sy1 aat 0.0000 98.2000 127.5000 """ """ dihedral_coeff oy5-ay2-oy7-sy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 1.7315 """ """ dihedral_coeff oy5-ay2-oy7-sy1 mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff oy5-ay2-oy7-sy1 bb13 0.0000 2.0433 1.7315 """ """ dihedral_coeff oy5-ay2-oy7-sy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 98.2000 127.5000 """ if """ $(is_typelabel(dihedral,sy1-oy7-ay2-oy5)) """ then """ dihedral_coeff sy1-oy7-ay2-oy5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy1-oy7-ay2-oy5 aat 0.0000 98.2000 127.5000 """ """ dihedral_coeff sy1-oy7-ay2-oy5 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 1.7315 """ """ dihedral_coeff sy1-oy7-ay2-oy5 mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff sy1-oy7-ay2-oy5 bb13 0.0000 2.0433 1.7315 """ """ dihedral_coeff sy1-oy7-ay2-oy5 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 98.2000 127.5000 """ if """ $(is_typelabel(dihedral,oy4-ay2-oy7-ay1)) """ then """ dihedral_coeff oy4-ay2-oy7-ay1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy4-ay2-oy7-ay1 aat 0.0000 78.4000 101.6000 """ """ dihedral_coeff oy4-ay2-oy7-ay1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 2.0212 """ """ dihedral_coeff oy4-ay2-oy7-ay1 mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff oy4-ay2-oy7-ay1 bb13 0.0000 2.0212 2.0212 """ """ dihedral_coeff oy4-ay2-oy7-ay1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78.4000 101.6000 """ if """ $(is_typelabel(dihedral,ay1-oy7-ay2-oy4)) """ then """ dihedral_coeff ay1-oy7-ay2-oy4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay1-oy7-ay2-oy4 aat 0.0000 78.4000 101.6000 """ """ dihedral_coeff ay1-oy7-ay2-oy4 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 2.0212 """ """ dihedral_coeff ay1-oy7-ay2-oy4 mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff ay1-oy7-ay2-oy4 bb13 0.0000 2.0212 2.0212 """ """ dihedral_coeff ay1-oy7-ay2-oy4 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78.4000 101.6000 """ if """ $(is_typelabel(dihedral,oy4-ay2-oy7-sy1)) """ then """ dihedral_coeff oy4-ay2-oy7-sy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy4-ay2-oy7-sy1 aat 0.0000 78.4000 127.5000 """ """ dihedral_coeff oy4-ay2-oy7-sy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 1.7315 """ """ dihedral_coeff oy4-ay2-oy7-sy1 mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff oy4-ay2-oy7-sy1 bb13 0.0000 2.0212 1.7315 """ """ dihedral_coeff oy4-ay2-oy7-sy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78.4000 127.5000 """ if """ $(is_typelabel(dihedral,sy1-oy7-ay2-oy4)) """ then """ dihedral_coeff sy1-oy7-ay2-oy4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy1-oy7-ay2-oy4 aat 0.0000 78.4000 127.5000 """ """ dihedral_coeff sy1-oy7-ay2-oy4 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 1.7315 """ """ dihedral_coeff sy1-oy7-ay2-oy4 mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff sy1-oy7-ay2-oy4 bb13 0.0000 2.0212 1.7315 """ """ dihedral_coeff sy1-oy7-ay2-oy4 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78.4000 127.5000 """ if """ $(is_typelabel(dihedral,oy8-ay2-oy9-hoy)) """ then """ dihedral_coeff oy8-ay2-oy9-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy8-ay2-oy9-hoy aat 0.0000 94.8000 126.0000 """ """ dihedral_coeff oy8-ay2-oy9-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 0.9290 """ """ dihedral_coeff oy8-ay2-oy9-hoy mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff oy8-ay2-oy9-hoy bb13 0.0000 2.0234 0.9290 """ """ dihedral_coeff oy8-ay2-oy9-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94.8000 126.0000 """ if """ $(is_typelabel(dihedral,hoy-oy9-ay2-oy8)) """ then """ dihedral_coeff hoy-oy9-ay2-oy8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oy9-ay2-oy8 aat 0.0000 94.8000 126.0000 """ """ dihedral_coeff hoy-oy9-ay2-oy8 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 0.9290 """ """ dihedral_coeff hoy-oy9-ay2-oy8 mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff hoy-oy9-ay2-oy8 bb13 0.0000 2.0234 0.9290 """ """ dihedral_coeff hoy-oy9-ay2-oy8 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94.8000 126.0000 """ if """ $(is_typelabel(dihedral,oy7-ay2-oy9-hoy)) """ then """ dihedral_coeff oy7-ay2-oy9-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy7-ay2-oy9-hoy aat 0.0000 92.7000 126.0000 """ """ dihedral_coeff oy7-ay2-oy9-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 0.9290 """ """ dihedral_coeff oy7-ay2-oy9-hoy mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff oy7-ay2-oy9-hoy bb13 0.0000 2.0412 0.9290 """ """ dihedral_coeff oy7-ay2-oy9-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.7000 126.0000 """ if """ $(is_typelabel(dihedral,hoy-oy9-ay2-oy7)) """ then """ dihedral_coeff hoy-oy9-ay2-oy7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oy9-ay2-oy7 aat 0.0000 92.7000 126.0000 """ """ dihedral_coeff hoy-oy9-ay2-oy7 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 0.9290 """ """ dihedral_coeff hoy-oy9-ay2-oy7 mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff hoy-oy9-ay2-oy7 bb13 0.0000 2.0412 0.9290 """ """ dihedral_coeff hoy-oy9-ay2-oy7 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.7000 126.0000 """ if """ $(is_typelabel(dihedral,oy6-ay2-oy9-hoy)) """ then """ dihedral_coeff oy6-ay2-oy9-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy6-ay2-oy9-hoy aat 0.0000 77.0000 126.0000 """ """ dihedral_coeff oy6-ay2-oy9-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 0.9290 """ """ dihedral_coeff oy6-ay2-oy9-hoy mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff oy6-ay2-oy9-hoy bb13 0.0000 2.0128 0.9290 """ """ dihedral_coeff oy6-ay2-oy9-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 77.0000 126.0000 """ if """ $(is_typelabel(dihedral,hoy-oy9-ay2-oy6)) """ then """ dihedral_coeff hoy-oy9-ay2-oy6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oy9-ay2-oy6 aat 0.0000 77.0000 126.0000 """ """ dihedral_coeff hoy-oy9-ay2-oy6 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 0.9290 """ """ dihedral_coeff hoy-oy9-ay2-oy6 mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff hoy-oy9-ay2-oy6 bb13 0.0000 2.0128 0.9290 """ """ dihedral_coeff hoy-oy9-ay2-oy6 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 77.0000 126.0000 """ if """ $(is_typelabel(dihedral,oy5-ay2-oy9-hoy)) """ then """ dihedral_coeff oy5-ay2-oy9-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy5-ay2-oy9-hoy aat 0.0000 167.3000 126.0000 """ """ dihedral_coeff oy5-ay2-oy9-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 0.9290 """ """ dihedral_coeff oy5-ay2-oy9-hoy mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff oy5-ay2-oy9-hoy bb13 0.0000 2.0433 0.9290 """ """ dihedral_coeff oy5-ay2-oy9-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 167.3000 126.0000 """ if """ $(is_typelabel(dihedral,hoy-oy9-ay2-oy5)) """ then """ dihedral_coeff hoy-oy9-ay2-oy5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oy9-ay2-oy5 aat 0.0000 167.3000 126.0000 """ """ dihedral_coeff hoy-oy9-ay2-oy5 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 0.9290 """ """ dihedral_coeff hoy-oy9-ay2-oy5 mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff hoy-oy9-ay2-oy5 bb13 0.0000 2.0433 0.9290 """ """ dihedral_coeff hoy-oy9-ay2-oy5 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 167.3000 126.0000 """ if """ $(is_typelabel(dihedral,oy4-ay2-oy9-hoy)) """ then """ dihedral_coeff oy4-ay2-oy9-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy4-ay2-oy9-hoy aat 0.0000 95.6000 126.0000 """ """ dihedral_coeff oy4-ay2-oy9-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 0.9290 """ """ dihedral_coeff oy4-ay2-oy9-hoy mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff oy4-ay2-oy9-hoy bb13 0.0000 2.0212 0.9290 """ """ dihedral_coeff oy4-ay2-oy9-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.6000 126.0000 """ if """ $(is_typelabel(dihedral,hoy-oy9-ay2-oy4)) """ then """ dihedral_coeff hoy-oy9-ay2-oy4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oy9-ay2-oy4 aat 0.0000 95.6000 126.0000 """ """ dihedral_coeff hoy-oy9-ay2-oy4 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 0.9290 """ """ dihedral_coeff hoy-oy9-ay2-oy4 mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff hoy-oy9-ay2-oy4 bb13 0.0000 2.0212 0.9290 """ """ dihedral_coeff hoy-oy9-ay2-oy4 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.6000 126.0000 """ if """ $(is_typelabel(dihedral,oy8-ay2-oy6-hok)) """ then """ dihedral_coeff oy8-ay2-oy6-hok 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy8-ay2-oy6-hok aat 0.0000 95.8000 126.0000 """ """ dihedral_coeff oy8-ay2-oy6-hok ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 0.9290 """ """ dihedral_coeff oy8-ay2-oy6-hok mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff oy8-ay2-oy6-hok bb13 0.0000 2.0234 0.9290 """ """ dihedral_coeff oy8-ay2-oy6-hok at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.8000 126.0000 """ if """ $(is_typelabel(dihedral,hok-oy6-ay2-oy8)) """ then """ dihedral_coeff hok-oy6-ay2-oy8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hok-oy6-ay2-oy8 aat 0.0000 95.8000 126.0000 """ """ dihedral_coeff hok-oy6-ay2-oy8 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 0.9290 """ """ dihedral_coeff hok-oy6-ay2-oy8 mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff hok-oy6-ay2-oy8 bb13 0.0000 2.0234 0.9290 """ """ dihedral_coeff hok-oy6-ay2-oy8 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.8000 126.0000 """ if """ $(is_typelabel(dihedral,oy7-ay2-oy6-hok)) """ then """ dihedral_coeff oy7-ay2-oy6-hok 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy7-ay2-oy6-hok aat 0.0000 167.1000 126.0000 """ """ dihedral_coeff oy7-ay2-oy6-hok ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 0.9290 """ """ dihedral_coeff oy7-ay2-oy6-hok mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff oy7-ay2-oy6-hok bb13 0.0000 2.0412 0.9290 """ """ dihedral_coeff oy7-ay2-oy6-hok at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 167.1000 126.0000 """ if """ $(is_typelabel(dihedral,hok-oy6-ay2-oy7)) """ then """ dihedral_coeff hok-oy6-ay2-oy7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hok-oy6-ay2-oy7 aat 0.0000 167.1000 126.0000 """ """ dihedral_coeff hok-oy6-ay2-oy7 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 0.9290 """ """ dihedral_coeff hok-oy6-ay2-oy7 mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff hok-oy6-ay2-oy7 bb13 0.0000 2.0412 0.9290 """ """ dihedral_coeff hok-oy6-ay2-oy7 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 167.1000 126.0000 """ if """ $(is_typelabel(dihedral,oy9-ay2-oy6-hok)) """ then """ dihedral_coeff oy9-ay2-oy6-hok 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy9-ay2-oy6-hok aat 0.0000 77.0000 126.0000 """ """ dihedral_coeff oy9-ay2-oy6-hok ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 0.9290 """ """ dihedral_coeff oy9-ay2-oy6-hok mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff oy9-ay2-oy6-hok bb13 0.0000 2.0170 0.9290 """ """ dihedral_coeff oy9-ay2-oy6-hok at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 77.0000 126.0000 """ if """ $(is_typelabel(dihedral,hok-oy6-ay2-oy9)) """ then """ dihedral_coeff hok-oy6-ay2-oy9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hok-oy6-ay2-oy9 aat 0.0000 77.0000 126.0000 """ """ dihedral_coeff hok-oy6-ay2-oy9 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 0.9290 """ """ dihedral_coeff hok-oy6-ay2-oy9 mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff hok-oy6-ay2-oy9 bb13 0.0000 2.0170 0.9290 """ """ dihedral_coeff hok-oy6-ay2-oy9 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 77.0000 126.0000 """ if """ $(is_typelabel(dihedral,oy5-ay2-oy6-hok)) """ then """ dihedral_coeff oy5-ay2-oy6-hok 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy5-ay2-oy6-hok aat 0.0000 92.9000 126.0000 """ """ dihedral_coeff oy5-ay2-oy6-hok ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 0.9290 """ """ dihedral_coeff oy5-ay2-oy6-hok mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff oy5-ay2-oy6-hok bb13 0.0000 2.0433 0.9290 """ """ dihedral_coeff oy5-ay2-oy6-hok at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.9000 126.0000 """ if """ $(is_typelabel(dihedral,hok-oy6-ay2-oy5)) """ then """ dihedral_coeff hok-oy6-ay2-oy5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hok-oy6-ay2-oy5 aat 0.0000 92.9000 126.0000 """ """ dihedral_coeff hok-oy6-ay2-oy5 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 0.9290 """ """ dihedral_coeff hok-oy6-ay2-oy5 mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff hok-oy6-ay2-oy5 bb13 0.0000 2.0433 0.9290 """ """ dihedral_coeff hok-oy6-ay2-oy5 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.9000 126.0000 """ if """ $(is_typelabel(dihedral,oy4-ay2-oy6-hok)) """ then """ dihedral_coeff oy4-ay2-oy6-hok 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy4-ay2-oy6-hok aat 0.0000 94.7000 126.0000 """ """ dihedral_coeff oy4-ay2-oy6-hok ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 0.9290 """ """ dihedral_coeff oy4-ay2-oy6-hok mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff oy4-ay2-oy6-hok bb13 0.0000 2.0212 0.9290 """ """ dihedral_coeff oy4-ay2-oy6-hok at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94.7000 126.0000 """ if """ $(is_typelabel(dihedral,hok-oy6-ay2-oy4)) """ then """ dihedral_coeff hok-oy6-ay2-oy4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hok-oy6-ay2-oy4 aat 0.0000 94.7000 126.0000 """ """ dihedral_coeff hok-oy6-ay2-oy4 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 0.9290 """ """ dihedral_coeff hok-oy6-ay2-oy4 mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff hok-oy6-ay2-oy4 bb13 0.0000 2.0212 0.9290 """ """ dihedral_coeff hok-oy6-ay2-oy4 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94.7000 126.0000 """ if """ $(is_typelabel(dihedral,oy8-ay2-oy5-ay1)) """ then """ dihedral_coeff oy8-ay2-oy5-ay1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy8-ay2-oy5-ay1 aat 0.0000 78.4000 101.6000 """ """ dihedral_coeff oy8-ay2-oy5-ay1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 2.0234 """ """ dihedral_coeff oy8-ay2-oy5-ay1 mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff oy8-ay2-oy5-ay1 bb13 0.0000 2.0234 2.0234 """ """ dihedral_coeff oy8-ay2-oy5-ay1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78.4000 101.6000 """ if """ $(is_typelabel(dihedral,ay1-oy5-ay2-oy8)) """ then """ dihedral_coeff ay1-oy5-ay2-oy8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay1-oy5-ay2-oy8 aat 0.0000 78.4000 101.6000 """ """ dihedral_coeff ay1-oy5-ay2-oy8 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 2.0234 """ """ dihedral_coeff ay1-oy5-ay2-oy8 mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff ay1-oy5-ay2-oy8 bb13 0.0000 2.0234 2.0234 """ """ dihedral_coeff ay1-oy5-ay2-oy8 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78.4000 101.6000 """ if """ $(is_typelabel(dihedral,oy8-ay2-oy5-hok)) """ then """ dihedral_coeff oy8-ay2-oy5-hok 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy8-ay2-oy5-hok aat 0.0000 78.4000 126.0000 """ """ dihedral_coeff oy8-ay2-oy5-hok ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 0.9290 """ """ dihedral_coeff oy8-ay2-oy5-hok mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff oy8-ay2-oy5-hok bb13 0.0000 2.0234 0.9290 """ """ dihedral_coeff oy8-ay2-oy5-hok at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78.4000 126.0000 """ if """ $(is_typelabel(dihedral,hok-oy5-ay2-oy8)) """ then """ dihedral_coeff hok-oy5-ay2-oy8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hok-oy5-ay2-oy8 aat 0.0000 78.4000 126.0000 """ """ dihedral_coeff hok-oy5-ay2-oy8 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 0.9290 """ """ dihedral_coeff hok-oy5-ay2-oy8 mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff hok-oy5-ay2-oy8 bb13 0.0000 2.0234 0.9290 """ """ dihedral_coeff hok-oy5-ay2-oy8 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78.4000 126.0000 """ if """ $(is_typelabel(dihedral,oy7-ay2-oy5-ay1)) """ then """ dihedral_coeff oy7-ay2-oy5-ay1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy7-ay2-oy5-ay1 aat 0.0000 98.2000 101.6000 """ """ dihedral_coeff oy7-ay2-oy5-ay1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 2.0234 """ """ dihedral_coeff oy7-ay2-oy5-ay1 mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff oy7-ay2-oy5-ay1 bb13 0.0000 2.0412 2.0234 """ """ dihedral_coeff oy7-ay2-oy5-ay1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 98.2000 101.6000 """ if """ $(is_typelabel(dihedral,ay1-oy5-ay2-oy7)) """ then """ dihedral_coeff ay1-oy5-ay2-oy7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay1-oy5-ay2-oy7 aat 0.0000 98.2000 101.6000 """ """ dihedral_coeff ay1-oy5-ay2-oy7 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 2.0234 """ """ dihedral_coeff ay1-oy5-ay2-oy7 mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff ay1-oy5-ay2-oy7 bb13 0.0000 2.0412 2.0234 """ """ dihedral_coeff ay1-oy5-ay2-oy7 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 98.2000 101.6000 """ if """ $(is_typelabel(dihedral,oy7-ay2-oy5-hok)) """ then """ dihedral_coeff oy7-ay2-oy5-hok 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy7-ay2-oy5-hok aat 0.0000 98.2000 126.0000 """ """ dihedral_coeff oy7-ay2-oy5-hok ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 0.9290 """ """ dihedral_coeff oy7-ay2-oy5-hok mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff oy7-ay2-oy5-hok bb13 0.0000 2.0412 0.9290 """ """ dihedral_coeff oy7-ay2-oy5-hok at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 98.2000 126.0000 """ if """ $(is_typelabel(dihedral,hok-oy5-ay2-oy7)) """ then """ dihedral_coeff hok-oy5-ay2-oy7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hok-oy5-ay2-oy7 aat 0.0000 98.2000 126.0000 """ """ dihedral_coeff hok-oy5-ay2-oy7 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 0.9290 """ """ dihedral_coeff hok-oy5-ay2-oy7 mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff hok-oy5-ay2-oy7 bb13 0.0000 2.0412 0.9290 """ """ dihedral_coeff hok-oy5-ay2-oy7 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 98.2000 126.0000 """ if """ $(is_typelabel(dihedral,oy9-ay2-oy5-ay1)) """ then """ dihedral_coeff oy9-ay2-oy5-ay1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy9-ay2-oy5-ay1 aat 0.0000 167.3000 101.6000 """ """ dihedral_coeff oy9-ay2-oy5-ay1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 2.0234 """ """ dihedral_coeff oy9-ay2-oy5-ay1 mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff oy9-ay2-oy5-ay1 bb13 0.0000 2.0170 2.0234 """ """ dihedral_coeff oy9-ay2-oy5-ay1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 167.3000 101.6000 """ if """ $(is_typelabel(dihedral,ay1-oy5-ay2-oy9)) """ then """ dihedral_coeff ay1-oy5-ay2-oy9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay1-oy5-ay2-oy9 aat 0.0000 167.3000 101.6000 """ """ dihedral_coeff ay1-oy5-ay2-oy9 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 2.0234 """ """ dihedral_coeff ay1-oy5-ay2-oy9 mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff ay1-oy5-ay2-oy9 bb13 0.0000 2.0170 2.0234 """ """ dihedral_coeff ay1-oy5-ay2-oy9 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 167.3000 101.6000 """ if """ $(is_typelabel(dihedral,oy9-ay2-oy5-hok)) """ then """ dihedral_coeff oy9-ay2-oy5-hok 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy9-ay2-oy5-hok aat 0.0000 167.3000 126.0000 """ """ dihedral_coeff oy9-ay2-oy5-hok ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 0.9290 """ """ dihedral_coeff oy9-ay2-oy5-hok mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff oy9-ay2-oy5-hok bb13 0.0000 2.0170 0.9290 """ """ dihedral_coeff oy9-ay2-oy5-hok at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 167.3000 126.0000 """ if """ $(is_typelabel(dihedral,hok-oy5-ay2-oy9)) """ then """ dihedral_coeff hok-oy5-ay2-oy9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hok-oy5-ay2-oy9 aat 0.0000 167.3000 126.0000 """ """ dihedral_coeff hok-oy5-ay2-oy9 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 0.9290 """ """ dihedral_coeff hok-oy5-ay2-oy9 mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff hok-oy5-ay2-oy9 bb13 0.0000 2.0170 0.9290 """ """ dihedral_coeff hok-oy5-ay2-oy9 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 167.3000 126.0000 """ if """ $(is_typelabel(dihedral,oy6-ay2-oy5-ay1)) """ then """ dihedral_coeff oy6-ay2-oy5-ay1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy6-ay2-oy5-ay1 aat 0.0000 92.9000 101.6000 """ """ dihedral_coeff oy6-ay2-oy5-ay1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 2.0234 """ """ dihedral_coeff oy6-ay2-oy5-ay1 mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff oy6-ay2-oy5-ay1 bb13 0.0000 2.0128 2.0234 """ """ dihedral_coeff oy6-ay2-oy5-ay1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.9000 101.6000 """ if """ $(is_typelabel(dihedral,ay1-oy5-ay2-oy6)) """ then """ dihedral_coeff ay1-oy5-ay2-oy6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay1-oy5-ay2-oy6 aat 0.0000 92.9000 101.6000 """ """ dihedral_coeff ay1-oy5-ay2-oy6 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 2.0234 """ """ dihedral_coeff ay1-oy5-ay2-oy6 mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff ay1-oy5-ay2-oy6 bb13 0.0000 2.0128 2.0234 """ """ dihedral_coeff ay1-oy5-ay2-oy6 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.9000 101.6000 """ if """ $(is_typelabel(dihedral,oy6-ay2-oy5-hok)) """ then """ dihedral_coeff oy6-ay2-oy5-hok 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy6-ay2-oy5-hok aat 0.0000 92.9000 126.0000 """ """ dihedral_coeff oy6-ay2-oy5-hok ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 0.9290 """ """ dihedral_coeff oy6-ay2-oy5-hok mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff oy6-ay2-oy5-hok bb13 0.0000 2.0128 0.9290 """ """ dihedral_coeff oy6-ay2-oy5-hok at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.9000 126.0000 """ if """ $(is_typelabel(dihedral,hok-oy5-ay2-oy6)) """ then """ dihedral_coeff hok-oy5-ay2-oy6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hok-oy5-ay2-oy6 aat 0.0000 92.9000 126.0000 """ """ dihedral_coeff hok-oy5-ay2-oy6 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 0.9290 """ """ dihedral_coeff hok-oy5-ay2-oy6 mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff hok-oy5-ay2-oy6 bb13 0.0000 2.0128 0.9290 """ """ dihedral_coeff hok-oy5-ay2-oy6 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.9000 126.0000 """ if """ $(is_typelabel(dihedral,oy4-ay2-oy5-ay1)) """ then """ dihedral_coeff oy4-ay2-oy5-ay1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy4-ay2-oy5-ay1 aat 0.0000 92.9000 101.6000 """ """ dihedral_coeff oy4-ay2-oy5-ay1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 2.0234 """ """ dihedral_coeff oy4-ay2-oy5-ay1 mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff oy4-ay2-oy5-ay1 bb13 0.0000 2.0212 2.0234 """ """ dihedral_coeff oy4-ay2-oy5-ay1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.9000 101.6000 """ if """ $(is_typelabel(dihedral,ay1-oy5-ay2-oy4)) """ then """ dihedral_coeff ay1-oy5-ay2-oy4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay1-oy5-ay2-oy4 aat 0.0000 92.9000 101.6000 """ """ dihedral_coeff ay1-oy5-ay2-oy4 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 2.0234 """ """ dihedral_coeff ay1-oy5-ay2-oy4 mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff ay1-oy5-ay2-oy4 bb13 0.0000 2.0212 2.0234 """ """ dihedral_coeff ay1-oy5-ay2-oy4 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.9000 101.6000 """ if """ $(is_typelabel(dihedral,oy4-ay2-oy5-hok)) """ then """ dihedral_coeff oy4-ay2-oy5-hok 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy4-ay2-oy5-hok aat 0.0000 92.9000 126.0000 """ """ dihedral_coeff oy4-ay2-oy5-hok ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 0.9290 """ """ dihedral_coeff oy4-ay2-oy5-hok mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff oy4-ay2-oy5-hok bb13 0.0000 2.0212 0.9290 """ """ dihedral_coeff oy4-ay2-oy5-hok at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.9000 126.0000 """ if """ $(is_typelabel(dihedral,hok-oy5-ay2-oy4)) """ then """ dihedral_coeff hok-oy5-ay2-oy4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hok-oy5-ay2-oy4 aat 0.0000 92.9000 126.0000 """ """ dihedral_coeff hok-oy5-ay2-oy4 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 0.9290 """ """ dihedral_coeff hok-oy5-ay2-oy4 mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff hok-oy5-ay2-oy4 bb13 0.0000 2.0212 0.9290 """ """ dihedral_coeff hok-oy5-ay2-oy4 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.9000 126.0000 """ if """ $(is_typelabel(dihedral,oy8-ay2-oy4-ay1)) """ then """ dihedral_coeff oy8-ay2-oy4-ay1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy8-ay2-oy4-ay1 aat 0.0000 166.7000 101.6000 """ """ dihedral_coeff oy8-ay2-oy4-ay1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 2.0412 """ """ dihedral_coeff oy8-ay2-oy4-ay1 mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff oy8-ay2-oy4-ay1 bb13 0.0000 2.0234 2.0412 """ """ dihedral_coeff oy8-ay2-oy4-ay1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 166.7000 101.6000 """ if """ $(is_typelabel(dihedral,ay1-oy4-ay2-oy8)) """ then """ dihedral_coeff ay1-oy4-ay2-oy8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay1-oy4-ay2-oy8 aat 0.0000 166.7000 101.6000 """ """ dihedral_coeff ay1-oy4-ay2-oy8 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 2.0412 """ """ dihedral_coeff ay1-oy4-ay2-oy8 mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff ay1-oy4-ay2-oy8 bb13 0.0000 2.0234 2.0412 """ """ dihedral_coeff ay1-oy4-ay2-oy8 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 166.7000 101.6000 """ if """ $(is_typelabel(dihedral,oy8-ay2-oy4-hok)) """ then """ dihedral_coeff oy8-ay2-oy4-hok 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy8-ay2-oy4-hok aat 0.0000 166.7000 126.0000 """ """ dihedral_coeff oy8-ay2-oy4-hok ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 0.9290 """ """ dihedral_coeff oy8-ay2-oy4-hok mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff oy8-ay2-oy4-hok bb13 0.0000 2.0234 0.9290 """ """ dihedral_coeff oy8-ay2-oy4-hok at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 166.7000 126.0000 """ if """ $(is_typelabel(dihedral,hok-oy4-ay2-oy8)) """ then """ dihedral_coeff hok-oy4-ay2-oy8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hok-oy4-ay2-oy8 aat 0.0000 166.7000 126.0000 """ """ dihedral_coeff hok-oy4-ay2-oy8 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 0.9290 """ """ dihedral_coeff hok-oy4-ay2-oy8 mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff hok-oy4-ay2-oy8 bb13 0.0000 2.0234 0.9290 """ """ dihedral_coeff hok-oy4-ay2-oy8 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 166.7000 126.0000 """ if """ $(is_typelabel(dihedral,oy7-ay2-oy4-ay1)) """ then """ dihedral_coeff oy7-ay2-oy4-ay1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy7-ay2-oy4-ay1 aat 0.0000 78.4000 101.6000 """ """ dihedral_coeff oy7-ay2-oy4-ay1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 2.0412 """ """ dihedral_coeff oy7-ay2-oy4-ay1 mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff oy7-ay2-oy4-ay1 bb13 0.0000 2.0412 2.0412 """ """ dihedral_coeff oy7-ay2-oy4-ay1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78.4000 101.6000 """ if """ $(is_typelabel(dihedral,ay1-oy4-ay2-oy7)) """ then """ dihedral_coeff ay1-oy4-ay2-oy7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay1-oy4-ay2-oy7 aat 0.0000 78.4000 101.6000 """ """ dihedral_coeff ay1-oy4-ay2-oy7 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 2.0412 """ """ dihedral_coeff ay1-oy4-ay2-oy7 mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff ay1-oy4-ay2-oy7 bb13 0.0000 2.0412 2.0412 """ """ dihedral_coeff ay1-oy4-ay2-oy7 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78.4000 101.6000 """ if """ $(is_typelabel(dihedral,oy7-ay2-oy4-hok)) """ then """ dihedral_coeff oy7-ay2-oy4-hok 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy7-ay2-oy4-hok aat 0.0000 78.4000 126.0000 """ """ dihedral_coeff oy7-ay2-oy4-hok ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 0.9290 """ """ dihedral_coeff oy7-ay2-oy4-hok mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff oy7-ay2-oy4-hok bb13 0.0000 2.0412 0.9290 """ """ dihedral_coeff oy7-ay2-oy4-hok at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78.4000 126.0000 """ if """ $(is_typelabel(dihedral,hok-oy4-ay2-oy7)) """ then """ dihedral_coeff hok-oy4-ay2-oy7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hok-oy4-ay2-oy7 aat 0.0000 78.4000 126.0000 """ """ dihedral_coeff hok-oy4-ay2-oy7 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 0.9290 """ """ dihedral_coeff hok-oy4-ay2-oy7 mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff hok-oy4-ay2-oy7 bb13 0.0000 2.0412 0.9290 """ """ dihedral_coeff hok-oy4-ay2-oy7 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78.4000 126.0000 """ if """ $(is_typelabel(dihedral,oy9-ay2-oy4-ay1)) """ then """ dihedral_coeff oy9-ay2-oy4-ay1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy9-ay2-oy4-ay1 aat 0.0000 95.6000 101.6000 """ """ dihedral_coeff oy9-ay2-oy4-ay1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 2.0412 """ """ dihedral_coeff oy9-ay2-oy4-ay1 mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff oy9-ay2-oy4-ay1 bb13 0.0000 2.0170 2.0412 """ """ dihedral_coeff oy9-ay2-oy4-ay1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.6000 101.6000 """ if """ $(is_typelabel(dihedral,ay1-oy4-ay2-oy9)) """ then """ dihedral_coeff ay1-oy4-ay2-oy9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay1-oy4-ay2-oy9 aat 0.0000 95.6000 101.6000 """ """ dihedral_coeff ay1-oy4-ay2-oy9 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 2.0412 """ """ dihedral_coeff ay1-oy4-ay2-oy9 mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff ay1-oy4-ay2-oy9 bb13 0.0000 2.0170 2.0412 """ """ dihedral_coeff ay1-oy4-ay2-oy9 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.6000 101.6000 """ if """ $(is_typelabel(dihedral,oy9-ay2-oy4-hok)) """ then """ dihedral_coeff oy9-ay2-oy4-hok 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy9-ay2-oy4-hok aat 0.0000 95.6000 126.0000 """ """ dihedral_coeff oy9-ay2-oy4-hok ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 0.9290 """ """ dihedral_coeff oy9-ay2-oy4-hok mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff oy9-ay2-oy4-hok bb13 0.0000 2.0170 0.9290 """ """ dihedral_coeff oy9-ay2-oy4-hok at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.6000 126.0000 """ if """ $(is_typelabel(dihedral,hok-oy4-ay2-oy9)) """ then """ dihedral_coeff hok-oy4-ay2-oy9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hok-oy4-ay2-oy9 aat 0.0000 95.6000 126.0000 """ """ dihedral_coeff hok-oy4-ay2-oy9 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 0.9290 """ """ dihedral_coeff hok-oy4-ay2-oy9 mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff hok-oy4-ay2-oy9 bb13 0.0000 2.0170 0.9290 """ """ dihedral_coeff hok-oy4-ay2-oy9 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.6000 126.0000 """ if """ $(is_typelabel(dihedral,oy6-ay2-oy4-ay1)) """ then """ dihedral_coeff oy6-ay2-oy4-ay1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy6-ay2-oy4-ay1 aat 0.0000 94.7000 101.6000 """ """ dihedral_coeff oy6-ay2-oy4-ay1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 2.0412 """ """ dihedral_coeff oy6-ay2-oy4-ay1 mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff oy6-ay2-oy4-ay1 bb13 0.0000 2.0128 2.0412 """ """ dihedral_coeff oy6-ay2-oy4-ay1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94.7000 101.6000 """ if """ $(is_typelabel(dihedral,ay1-oy4-ay2-oy6)) """ then """ dihedral_coeff ay1-oy4-ay2-oy6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay1-oy4-ay2-oy6 aat 0.0000 94.7000 101.6000 """ """ dihedral_coeff ay1-oy4-ay2-oy6 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 2.0412 """ """ dihedral_coeff ay1-oy4-ay2-oy6 mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff ay1-oy4-ay2-oy6 bb13 0.0000 2.0128 2.0412 """ """ dihedral_coeff ay1-oy4-ay2-oy6 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94.7000 101.6000 """ if """ $(is_typelabel(dihedral,oy6-ay2-oy4-hok)) """ then """ dihedral_coeff oy6-ay2-oy4-hok 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy6-ay2-oy4-hok aat 0.0000 94.7000 126.0000 """ """ dihedral_coeff oy6-ay2-oy4-hok ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 0.9290 """ """ dihedral_coeff oy6-ay2-oy4-hok mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff oy6-ay2-oy4-hok bb13 0.0000 2.0128 0.9290 """ """ dihedral_coeff oy6-ay2-oy4-hok at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94.7000 126.0000 """ if """ $(is_typelabel(dihedral,hok-oy4-ay2-oy6)) """ then """ dihedral_coeff hok-oy4-ay2-oy6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hok-oy4-ay2-oy6 aat 0.0000 94.7000 126.0000 """ """ dihedral_coeff hok-oy4-ay2-oy6 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 0.9290 """ """ dihedral_coeff hok-oy4-ay2-oy6 mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff hok-oy4-ay2-oy6 bb13 0.0000 2.0128 0.9290 """ """ dihedral_coeff hok-oy4-ay2-oy6 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94.7000 126.0000 """ if """ $(is_typelabel(dihedral,oy5-ay2-oy4-ay1)) """ then """ dihedral_coeff oy5-ay2-oy4-ay1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy5-ay2-oy4-ay1 aat 0.0000 92.9000 101.6000 """ """ dihedral_coeff oy5-ay2-oy4-ay1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 2.0412 """ """ dihedral_coeff oy5-ay2-oy4-ay1 mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff oy5-ay2-oy4-ay1 bb13 0.0000 2.0433 2.0412 """ """ dihedral_coeff oy5-ay2-oy4-ay1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.9000 101.6000 """ if """ $(is_typelabel(dihedral,ay1-oy4-ay2-oy5)) """ then """ dihedral_coeff ay1-oy4-ay2-oy5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay1-oy4-ay2-oy5 aat 0.0000 92.9000 101.6000 """ """ dihedral_coeff ay1-oy4-ay2-oy5 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 2.0412 """ """ dihedral_coeff ay1-oy4-ay2-oy5 mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff ay1-oy4-ay2-oy5 bb13 0.0000 2.0433 2.0412 """ """ dihedral_coeff ay1-oy4-ay2-oy5 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.9000 101.6000 """ if """ $(is_typelabel(dihedral,oy5-ay2-oy4-hok)) """ then """ dihedral_coeff oy5-ay2-oy4-hok 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy5-ay2-oy4-hok aat 0.0000 92.9000 126.0000 """ """ dihedral_coeff oy5-ay2-oy4-hok ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 0.9290 """ """ dihedral_coeff oy5-ay2-oy4-hok mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff oy5-ay2-oy4-hok bb13 0.0000 2.0433 0.9290 """ """ dihedral_coeff oy5-ay2-oy4-hok at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.9000 126.0000 """ if """ $(is_typelabel(dihedral,hok-oy4-ay2-oy5)) """ then """ dihedral_coeff hok-oy4-ay2-oy5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hok-oy4-ay2-oy5 aat 0.0000 92.9000 126.0000 """ """ dihedral_coeff hok-oy4-ay2-oy5 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 0.9290 """ """ dihedral_coeff hok-oy4-ay2-oy5 mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff hok-oy4-ay2-oy5 bb13 0.0000 2.0433 0.9290 """ """ dihedral_coeff hok-oy4-ay2-oy5 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.9000 126.0000 """ if """ $(is_typelabel(dihedral,oy4-ay1-oy7-ay2)) """ then """ dihedral_coeff oy4-ay1-oy7-ay2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy4-ay1-oy7-ay2 aat 0.0000 78.4000 101.6000 """ """ dihedral_coeff oy4-ay1-oy7-ay2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 2.0412 """ """ dihedral_coeff oy4-ay1-oy7-ay2 mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff oy4-ay1-oy7-ay2 bb13 0.0000 2.0412 2.0412 """ """ dihedral_coeff oy4-ay1-oy7-ay2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78.4000 101.6000 """ if """ $(is_typelabel(dihedral,ay2-oy7-ay1-oy4)) """ then """ dihedral_coeff ay2-oy7-ay1-oy4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay2-oy7-ay1-oy4 aat 0.0000 78.4000 101.6000 """ """ dihedral_coeff ay2-oy7-ay1-oy4 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 2.0412 """ """ dihedral_coeff ay2-oy7-ay1-oy4 mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff ay2-oy7-ay1-oy4 bb13 0.0000 2.0412 2.0412 """ """ dihedral_coeff ay2-oy7-ay1-oy4 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78.4000 101.6000 """ if """ $(is_typelabel(dihedral,oy7-ay1-oy4-ay2)) """ then """ dihedral_coeff oy7-ay1-oy4-ay2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy7-ay1-oy4-ay2 aat 0.0000 78.4000 101.6000 """ """ dihedral_coeff oy7-ay1-oy4-ay2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 2.0212 """ """ dihedral_coeff oy7-ay1-oy4-ay2 mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff oy7-ay1-oy4-ay2 bb13 0.0000 2.0212 2.0212 """ """ dihedral_coeff oy7-ay1-oy4-ay2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78.4000 101.6000 """ if """ $(is_typelabel(dihedral,ay2-oy4-ay1-oy7)) """ then """ dihedral_coeff ay2-oy4-ay1-oy7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay2-oy4-ay1-oy7 aat 0.0000 78.4000 101.6000 """ """ dihedral_coeff ay2-oy4-ay1-oy7 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 2.0212 """ """ dihedral_coeff ay2-oy4-ay1-oy7 mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff ay2-oy4-ay1-oy7 bb13 0.0000 2.0212 2.0212 """ """ dihedral_coeff ay2-oy4-ay1-oy7 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78.4000 101.6000 """ if """ $(is_typelabel(dihedral,oy8-ay2-oy9-ay1)) """ then """ dihedral_coeff oy8-ay2-oy9-ay1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy8-ay2-oy9-ay1 aat 0.0000 94.8000 103.0000 """ """ dihedral_coeff oy8-ay2-oy9-ay1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 2.0128 """ """ dihedral_coeff oy8-ay2-oy9-ay1 mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff oy8-ay2-oy9-ay1 bb13 0.0000 2.0234 2.0128 """ """ dihedral_coeff oy8-ay2-oy9-ay1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94.8000 103.0000 """ if """ $(is_typelabel(dihedral,ay1-oy9-ay2-oy8)) """ then """ dihedral_coeff ay1-oy9-ay2-oy8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay1-oy9-ay2-oy8 aat 0.0000 94.8000 103.0000 """ """ dihedral_coeff ay1-oy9-ay2-oy8 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 2.0128 """ """ dihedral_coeff ay1-oy9-ay2-oy8 mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff ay1-oy9-ay2-oy8 bb13 0.0000 2.0234 2.0128 """ """ dihedral_coeff ay1-oy9-ay2-oy8 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94.8000 103.0000 """ if """ $(is_typelabel(dihedral,oy5-ay2-oy9-ay1)) """ then """ dihedral_coeff oy5-ay2-oy9-ay1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy5-ay2-oy9-ay1 aat 0.0000 167.3000 103.0000 """ """ dihedral_coeff oy5-ay2-oy9-ay1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 2.0128 """ """ dihedral_coeff oy5-ay2-oy9-ay1 mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff oy5-ay2-oy9-ay1 bb13 0.0000 2.0433 2.0128 """ """ dihedral_coeff oy5-ay2-oy9-ay1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 167.3000 103.0000 """ if """ $(is_typelabel(dihedral,ay1-oy9-ay2-oy5)) """ then """ dihedral_coeff ay1-oy9-ay2-oy5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay1-oy9-ay2-oy5 aat 0.0000 167.3000 103.0000 """ """ dihedral_coeff ay1-oy9-ay2-oy5 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 2.0128 """ """ dihedral_coeff ay1-oy9-ay2-oy5 mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff ay1-oy9-ay2-oy5 bb13 0.0000 2.0433 2.0128 """ """ dihedral_coeff ay1-oy9-ay2-oy5 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 167.3000 103.0000 """ if """ $(is_typelabel(dihedral,oy6-ay2-oy9-ay1)) """ then """ dihedral_coeff oy6-ay2-oy9-ay1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy6-ay2-oy9-ay1 aat 0.0000 77.0000 103.0000 """ """ dihedral_coeff oy6-ay2-oy9-ay1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 2.0128 """ """ dihedral_coeff oy6-ay2-oy9-ay1 mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff oy6-ay2-oy9-ay1 bb13 0.0000 2.0128 2.0128 """ """ dihedral_coeff oy6-ay2-oy9-ay1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 77.0000 103.0000 """ if """ $(is_typelabel(dihedral,ay1-oy9-ay2-oy6)) """ then """ dihedral_coeff ay1-oy9-ay2-oy6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay1-oy9-ay2-oy6 aat 0.0000 77.0000 103.0000 """ """ dihedral_coeff ay1-oy9-ay2-oy6 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 2.0128 """ """ dihedral_coeff ay1-oy9-ay2-oy6 mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff ay1-oy9-ay2-oy6 bb13 0.0000 2.0128 2.0128 """ """ dihedral_coeff ay1-oy9-ay2-oy6 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 77.0000 103.0000 """ if """ $(is_typelabel(dihedral,oy8-ay2-oy6-ay1)) """ then """ dihedral_coeff oy8-ay2-oy6-ay1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy8-ay2-oy6-ay1 aat 0.0000 95.8000 103.0000 """ """ dihedral_coeff oy8-ay2-oy6-ay1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 2.0170 """ """ dihedral_coeff oy8-ay2-oy6-ay1 mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff oy8-ay2-oy6-ay1 bb13 0.0000 2.0234 2.0170 """ """ dihedral_coeff oy8-ay2-oy6-ay1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.8000 103.0000 """ if """ $(is_typelabel(dihedral,ay1-oy6-ay2-oy8)) """ then """ dihedral_coeff ay1-oy6-ay2-oy8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay1-oy6-ay2-oy8 aat 0.0000 95.8000 103.0000 """ """ dihedral_coeff ay1-oy6-ay2-oy8 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 2.0170 """ """ dihedral_coeff ay1-oy6-ay2-oy8 mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff ay1-oy6-ay2-oy8 bb13 0.0000 2.0234 2.0170 """ """ dihedral_coeff ay1-oy6-ay2-oy8 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.8000 103.0000 """ if """ $(is_typelabel(dihedral,oy5-ay2-oy6-ay1)) """ then """ dihedral_coeff oy5-ay2-oy6-ay1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy5-ay2-oy6-ay1 aat 0.0000 92.9000 103.0000 """ """ dihedral_coeff oy5-ay2-oy6-ay1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 2.0170 """ """ dihedral_coeff oy5-ay2-oy6-ay1 mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff oy5-ay2-oy6-ay1 bb13 0.0000 2.0433 2.0170 """ """ dihedral_coeff oy5-ay2-oy6-ay1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.9000 103.0000 """ if """ $(is_typelabel(dihedral,ay1-oy6-ay2-oy5)) """ then """ dihedral_coeff ay1-oy6-ay2-oy5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay1-oy6-ay2-oy5 aat 0.0000 92.9000 103.0000 """ """ dihedral_coeff ay1-oy6-ay2-oy5 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 2.0170 """ """ dihedral_coeff ay1-oy6-ay2-oy5 mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff ay1-oy6-ay2-oy5 bb13 0.0000 2.0433 2.0170 """ """ dihedral_coeff ay1-oy6-ay2-oy5 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.9000 103.0000 """ if """ $(is_typelabel(dihedral,oy9-ay2-oy6-ay1)) """ then """ dihedral_coeff oy9-ay2-oy6-ay1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy9-ay2-oy6-ay1 aat 0.0000 77.0000 103.0000 """ """ dihedral_coeff oy9-ay2-oy6-ay1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 2.0170 """ """ dihedral_coeff oy9-ay2-oy6-ay1 mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff oy9-ay2-oy6-ay1 bb13 0.0000 2.0170 2.0170 """ """ dihedral_coeff oy9-ay2-oy6-ay1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 77.0000 103.0000 """ if """ $(is_typelabel(dihedral,ay1-oy6-ay2-oy9)) """ then """ dihedral_coeff ay1-oy6-ay2-oy9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay1-oy6-ay2-oy9 aat 0.0000 77.0000 103.0000 """ """ dihedral_coeff ay1-oy6-ay2-oy9 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 2.0170 """ """ dihedral_coeff ay1-oy6-ay2-oy9 mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff ay1-oy6-ay2-oy9 bb13 0.0000 2.0170 2.0170 """ """ dihedral_coeff ay1-oy6-ay2-oy9 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 77.0000 103.0000 """ if """ $(is_typelabel(dihedral,oy1-sy1-oy7-ay1)) """ then """ dihedral_coeff oy1-sy1-oy7-ay1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy1-sy1-oy7-ay1 aat 0.0000 110.0000 123.7000 """ """ dihedral_coeff oy1-sy1-oy7-ay1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7262 2.0212 """ """ dihedral_coeff oy1-sy1-oy7-ay1 mbt 0.0000 0.0000 0.0000 1.7315 """ """ dihedral_coeff oy1-sy1-oy7-ay1 bb13 0.0000 1.7262 2.0212 """ """ dihedral_coeff oy1-sy1-oy7-ay1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.0000 123.7000 """ if """ $(is_typelabel(dihedral,ay1-oy7-sy1-oy1)) """ then """ dihedral_coeff ay1-oy7-sy1-oy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay1-oy7-sy1-oy1 aat 0.0000 110.0000 123.7000 """ """ dihedral_coeff ay1-oy7-sy1-oy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7262 2.0212 """ """ dihedral_coeff ay1-oy7-sy1-oy1 mbt 0.0000 0.0000 0.0000 1.7315 """ """ dihedral_coeff ay1-oy7-sy1-oy1 bb13 0.0000 1.7262 2.0212 """ """ dihedral_coeff ay1-oy7-sy1-oy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.0000 123.7000 """ if """ $(is_typelabel(dihedral,oy2-sy1-oy7-ay1)) """ then """ dihedral_coeff oy2-sy1-oy7-ay1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy2-sy1-oy7-ay1 aat 0.0000 112.5000 123.7000 """ """ dihedral_coeff oy2-sy1-oy7-ay1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7167 2.0212 """ """ dihedral_coeff oy2-sy1-oy7-ay1 mbt 0.0000 0.0000 0.0000 1.7315 """ """ dihedral_coeff oy2-sy1-oy7-ay1 bb13 0.0000 1.7167 2.0212 """ """ dihedral_coeff oy2-sy1-oy7-ay1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 112.5000 123.7000 """ if """ $(is_typelabel(dihedral,ay1-oy7-sy1-oy2)) """ then """ dihedral_coeff ay1-oy7-sy1-oy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay1-oy7-sy1-oy2 aat 0.0000 112.5000 123.7000 """ """ dihedral_coeff ay1-oy7-sy1-oy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7167 2.0212 """ """ dihedral_coeff ay1-oy7-sy1-oy2 mbt 0.0000 0.0000 0.0000 1.7315 """ """ dihedral_coeff ay1-oy7-sy1-oy2 bb13 0.0000 1.7167 2.0212 """ """ dihedral_coeff ay1-oy7-sy1-oy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 112.5000 123.7000 """ if """ $(is_typelabel(dihedral,oy7-sy1-oy1-sy2)) """ then """ dihedral_coeff oy7-sy1-oy1-sy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy7-sy1-oy1-sy2 aat 0.0000 110.0000 128.8000 """ """ dihedral_coeff oy7-sy1-oy1-sy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7315 1.7283 """ """ dihedral_coeff oy7-sy1-oy1-sy2 mbt 0.0000 0.0000 0.0000 1.7262 """ """ dihedral_coeff oy7-sy1-oy1-sy2 bb13 0.0000 1.7315 1.7283 """ """ dihedral_coeff oy7-sy1-oy1-sy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.0000 128.8000 """ if """ $(is_typelabel(dihedral,sy2-oy1-sy1-oy7)) """ then """ dihedral_coeff sy2-oy1-sy1-oy7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy2-oy1-sy1-oy7 aat 0.0000 110.0000 128.8000 """ """ dihedral_coeff sy2-oy1-sy1-oy7 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7315 1.7283 """ """ dihedral_coeff sy2-oy1-sy1-oy7 mbt 0.0000 0.0000 0.0000 1.7262 """ """ dihedral_coeff sy2-oy1-sy1-oy7 bb13 0.0000 1.7315 1.7283 """ """ dihedral_coeff sy2-oy1-sy1-oy7 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.0000 128.8000 """ if """ $(is_typelabel(dihedral,oy2-sy1-oy1-sy2)) """ then """ dihedral_coeff oy2-sy1-oy1-sy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy2-sy1-oy1-sy2 aat 0.0000 110.0000 128.8000 """ """ dihedral_coeff oy2-sy1-oy1-sy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7167 1.7283 """ """ dihedral_coeff oy2-sy1-oy1-sy2 mbt 0.0000 0.0000 0.0000 1.7262 """ """ dihedral_coeff oy2-sy1-oy1-sy2 bb13 0.0000 1.7167 1.7283 """ """ dihedral_coeff oy2-sy1-oy1-sy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.0000 128.8000 """ if """ $(is_typelabel(dihedral,sy2-oy1-sy1-oy2)) """ then """ dihedral_coeff sy2-oy1-sy1-oy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy2-oy1-sy1-oy2 aat 0.0000 110.0000 128.8000 """ """ dihedral_coeff sy2-oy1-sy1-oy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7167 1.7283 """ """ dihedral_coeff sy2-oy1-sy1-oy2 mbt 0.0000 0.0000 0.0000 1.7262 """ """ dihedral_coeff sy2-oy1-sy1-oy2 bb13 0.0000 1.7167 1.7283 """ """ dihedral_coeff sy2-oy1-sy1-oy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.0000 128.8000 """ if """ $(is_typelabel(dihedral,oy7-sy1-oy2-sy2)) """ then """ dihedral_coeff oy7-sy1-oy2-sy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy7-sy1-oy2-sy2 aat 0.0000 112.5000 139.9000 """ """ dihedral_coeff oy7-sy1-oy2-sy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7315 1.7230 """ """ dihedral_coeff oy7-sy1-oy2-sy2 mbt 0.0000 0.0000 0.0000 1.7167 """ """ dihedral_coeff oy7-sy1-oy2-sy2 bb13 0.0000 1.7315 1.7230 """ """ dihedral_coeff oy7-sy1-oy2-sy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 112.5000 139.9000 """ if """ $(is_typelabel(dihedral,sy2-oy2-sy1-oy7)) """ then """ dihedral_coeff sy2-oy2-sy1-oy7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy2-oy2-sy1-oy7 aat 0.0000 112.5000 139.9000 """ """ dihedral_coeff sy2-oy2-sy1-oy7 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7315 1.7230 """ """ dihedral_coeff sy2-oy2-sy1-oy7 mbt 0.0000 0.0000 0.0000 1.7167 """ """ dihedral_coeff sy2-oy2-sy1-oy7 bb13 0.0000 1.7315 1.7230 """ """ dihedral_coeff sy2-oy2-sy1-oy7 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 112.5000 139.9000 """ if """ $(is_typelabel(dihedral,oy1-sy1-oy2-sy2)) """ then """ dihedral_coeff oy1-sy1-oy2-sy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy1-sy1-oy2-sy2 aat 0.0000 110.0000 139.9000 """ """ dihedral_coeff oy1-sy1-oy2-sy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7262 1.7230 """ """ dihedral_coeff oy1-sy1-oy2-sy2 mbt 0.0000 0.0000 0.0000 1.7167 """ """ dihedral_coeff oy1-sy1-oy2-sy2 bb13 0.0000 1.7262 1.7230 """ """ dihedral_coeff oy1-sy1-oy2-sy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.0000 139.9000 """ if """ $(is_typelabel(dihedral,sy2-oy2-sy1-oy1)) """ then """ dihedral_coeff sy2-oy2-sy1-oy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy2-oy2-sy1-oy1 aat 0.0000 110.0000 139.9000 """ """ dihedral_coeff sy2-oy2-sy1-oy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7262 1.7230 """ """ dihedral_coeff sy2-oy2-sy1-oy1 mbt 0.0000 0.0000 0.0000 1.7167 """ """ dihedral_coeff sy2-oy2-sy1-oy1 bb13 0.0000 1.7262 1.7230 """ """ dihedral_coeff sy2-oy2-sy1-oy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.0000 139.9000 """ if """ $(is_typelabel(dihedral,oy1-sy2-oy8-ay1)) """ then """ dihedral_coeff oy1-sy2-oy8-ay1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy1-sy2-oy8-ay1 aat 0.0000 110.2000 127.2000 """ """ dihedral_coeff oy1-sy2-oy8-ay1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7283 2.0433 """ """ dihedral_coeff oy1-sy2-oy8-ay1 mbt 0.0000 0.0000 0.0000 1.7304 """ """ dihedral_coeff oy1-sy2-oy8-ay1 bb13 0.0000 1.7283 2.0433 """ """ dihedral_coeff oy1-sy2-oy8-ay1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.2000 127.2000 """ if """ $(is_typelabel(dihedral,ay1-oy8-sy2-oy1)) """ then """ dihedral_coeff ay1-oy8-sy2-oy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay1-oy8-sy2-oy1 aat 0.0000 110.2000 127.2000 """ """ dihedral_coeff ay1-oy8-sy2-oy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7283 2.0433 """ """ dihedral_coeff ay1-oy8-sy2-oy1 mbt 0.0000 0.0000 0.0000 1.7304 """ """ dihedral_coeff ay1-oy8-sy2-oy1 bb13 0.0000 1.7283 2.0433 """ """ dihedral_coeff ay1-oy8-sy2-oy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.2000 127.2000 """ if """ $(is_typelabel(dihedral,oy1-sy2-oy8-ay2)) """ then """ dihedral_coeff oy1-sy2-oy8-ay2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy1-sy2-oy8-ay2 aat 0.0000 110.2000 123.8000 """ """ dihedral_coeff oy1-sy2-oy8-ay2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7283 2.0234 """ """ dihedral_coeff oy1-sy2-oy8-ay2 mbt 0.0000 0.0000 0.0000 1.7304 """ """ dihedral_coeff oy1-sy2-oy8-ay2 bb13 0.0000 1.7283 2.0234 """ """ dihedral_coeff oy1-sy2-oy8-ay2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.2000 123.8000 """ if """ $(is_typelabel(dihedral,ay2-oy8-sy2-oy1)) """ then """ dihedral_coeff ay2-oy8-sy2-oy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay2-oy8-sy2-oy1 aat 0.0000 110.2000 123.8000 """ """ dihedral_coeff ay2-oy8-sy2-oy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7283 2.0234 """ """ dihedral_coeff ay2-oy8-sy2-oy1 mbt 0.0000 0.0000 0.0000 1.7304 """ """ dihedral_coeff ay2-oy8-sy2-oy1 bb13 0.0000 1.7283 2.0234 """ """ dihedral_coeff ay2-oy8-sy2-oy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.2000 123.8000 """ if """ $(is_typelabel(dihedral,oy3-sy2-oy8-ay1)) """ then """ dihedral_coeff oy3-sy2-oy8-ay1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy3-sy2-oy8-ay1 aat 0.0000 110.4000 127.2000 """ """ dihedral_coeff oy3-sy2-oy8-ay1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7230 2.0433 """ """ dihedral_coeff oy3-sy2-oy8-ay1 mbt 0.0000 0.0000 0.0000 1.7304 """ """ dihedral_coeff oy3-sy2-oy8-ay1 bb13 0.0000 1.7230 2.0433 """ """ dihedral_coeff oy3-sy2-oy8-ay1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.4000 127.2000 """ if """ $(is_typelabel(dihedral,ay1-oy8-sy2-oy3)) """ then """ dihedral_coeff ay1-oy8-sy2-oy3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay1-oy8-sy2-oy3 aat 0.0000 110.4000 127.2000 """ """ dihedral_coeff ay1-oy8-sy2-oy3 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7230 2.0433 """ """ dihedral_coeff ay1-oy8-sy2-oy3 mbt 0.0000 0.0000 0.0000 1.7304 """ """ dihedral_coeff ay1-oy8-sy2-oy3 bb13 0.0000 1.7230 2.0433 """ """ dihedral_coeff ay1-oy8-sy2-oy3 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.4000 127.2000 """ if """ $(is_typelabel(dihedral,oy3-sy2-oy8-ay2)) """ then """ dihedral_coeff oy3-sy2-oy8-ay2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy3-sy2-oy8-ay2 aat 0.0000 110.4000 123.8000 """ """ dihedral_coeff oy3-sy2-oy8-ay2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7230 2.0234 """ """ dihedral_coeff oy3-sy2-oy8-ay2 mbt 0.0000 0.0000 0.0000 1.7304 """ """ dihedral_coeff oy3-sy2-oy8-ay2 bb13 0.0000 1.7230 2.0234 """ """ dihedral_coeff oy3-sy2-oy8-ay2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.4000 123.8000 """ if """ $(is_typelabel(dihedral,ay2-oy8-sy2-oy3)) """ then """ dihedral_coeff ay2-oy8-sy2-oy3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay2-oy8-sy2-oy3 aat 0.0000 110.4000 123.8000 """ """ dihedral_coeff ay2-oy8-sy2-oy3 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7230 2.0234 """ """ dihedral_coeff ay2-oy8-sy2-oy3 mbt 0.0000 0.0000 0.0000 1.7304 """ """ dihedral_coeff ay2-oy8-sy2-oy3 bb13 0.0000 1.7230 2.0234 """ """ dihedral_coeff ay2-oy8-sy2-oy3 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.4000 123.8000 """ if """ $(is_typelabel(dihedral,oy8-sy2-oy1-sy1)) """ then """ dihedral_coeff oy8-sy2-oy1-sy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy8-sy2-oy1-sy1 aat 0.0000 110.2000 128.8000 """ """ dihedral_coeff oy8-sy2-oy1-sy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7304 1.7262 """ """ dihedral_coeff oy8-sy2-oy1-sy1 mbt 0.0000 0.0000 0.0000 1.7283 """ """ dihedral_coeff oy8-sy2-oy1-sy1 bb13 0.0000 1.7304 1.7262 """ """ dihedral_coeff oy8-sy2-oy1-sy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.2000 128.8000 """ if """ $(is_typelabel(dihedral,sy1-oy1-sy2-oy8)) """ then """ dihedral_coeff sy1-oy1-sy2-oy8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy1-oy1-sy2-oy8 aat 0.0000 110.2000 128.8000 """ """ dihedral_coeff sy1-oy1-sy2-oy8 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7304 1.7262 """ """ dihedral_coeff sy1-oy1-sy2-oy8 mbt 0.0000 0.0000 0.0000 1.7283 """ """ dihedral_coeff sy1-oy1-sy2-oy8 bb13 0.0000 1.7304 1.7262 """ """ dihedral_coeff sy1-oy1-sy2-oy8 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.2000 128.8000 """ if """ $(is_typelabel(dihedral,oy3-sy2-oy1-sy1)) """ then """ dihedral_coeff oy3-sy2-oy1-sy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy3-sy2-oy1-sy1 aat 0.0000 107.3000 128.8000 """ """ dihedral_coeff oy3-sy2-oy1-sy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7230 1.7262 """ """ dihedral_coeff oy3-sy2-oy1-sy1 mbt 0.0000 0.0000 0.0000 1.7283 """ """ dihedral_coeff oy3-sy2-oy1-sy1 bb13 0.0000 1.7230 1.7262 """ """ dihedral_coeff oy3-sy2-oy1-sy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 107.3000 128.8000 """ if """ $(is_typelabel(dihedral,sy1-oy1-sy2-oy3)) """ then """ dihedral_coeff sy1-oy1-sy2-oy3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy1-oy1-sy2-oy3 aat 0.0000 107.3000 128.8000 """ """ dihedral_coeff sy1-oy1-sy2-oy3 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7230 1.7262 """ """ dihedral_coeff sy1-oy1-sy2-oy3 mbt 0.0000 0.0000 0.0000 1.7283 """ """ dihedral_coeff sy1-oy1-sy2-oy3 bb13 0.0000 1.7230 1.7262 """ """ dihedral_coeff sy1-oy1-sy2-oy3 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 107.3000 128.8000 """ if """ $(is_typelabel(dihedral,oy8-sy2-oy3-sy1)) """ then """ dihedral_coeff oy8-sy2-oy3-sy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy8-sy2-oy3-sy1 aat 0.0000 110.4000 128.2000 """ """ dihedral_coeff oy8-sy2-oy3-sy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7304 1.7430 """ """ dihedral_coeff oy8-sy2-oy3-sy1 mbt 0.0000 0.0000 0.0000 1.7230 """ """ dihedral_coeff oy8-sy2-oy3-sy1 bb13 0.0000 1.7304 1.7430 """ """ dihedral_coeff oy8-sy2-oy3-sy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.4000 128.2000 """ if """ $(is_typelabel(dihedral,sy1-oy3-sy2-oy8)) """ then """ dihedral_coeff sy1-oy3-sy2-oy8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy1-oy3-sy2-oy8 aat 0.0000 110.4000 128.2000 """ """ dihedral_coeff sy1-oy3-sy2-oy8 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7304 1.7430 """ """ dihedral_coeff sy1-oy3-sy2-oy8 mbt 0.0000 0.0000 0.0000 1.7230 """ """ dihedral_coeff sy1-oy3-sy2-oy8 bb13 0.0000 1.7304 1.7430 """ """ dihedral_coeff sy1-oy3-sy2-oy8 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.4000 128.2000 """ if """ $(is_typelabel(dihedral,oy1-sy2-oy3-sy1)) """ then """ dihedral_coeff oy1-sy2-oy3-sy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy1-sy2-oy3-sy1 aat 0.0000 107.3000 128.2000 """ """ dihedral_coeff oy1-sy2-oy3-sy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7283 1.7430 """ """ dihedral_coeff oy1-sy2-oy3-sy1 mbt 0.0000 0.0000 0.0000 1.7230 """ """ dihedral_coeff oy1-sy2-oy3-sy1 bb13 0.0000 1.7283 1.7430 """ """ dihedral_coeff oy1-sy2-oy3-sy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 107.3000 128.2000 """ if """ $(is_typelabel(dihedral,sy1-oy3-sy2-oy1)) """ then """ dihedral_coeff sy1-oy3-sy2-oy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy1-oy3-sy2-oy1 aat 0.0000 107.3000 128.2000 """ """ dihedral_coeff sy1-oy3-sy2-oy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7283 1.7430 """ """ dihedral_coeff sy1-oy3-sy2-oy1 mbt 0.0000 0.0000 0.0000 1.7230 """ """ dihedral_coeff sy1-oy3-sy2-oy1 bb13 0.0000 1.7283 1.7430 """ """ dihedral_coeff sy1-oy3-sy2-oy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 107.3000 128.2000 """ if """ $(is_typelabel(dihedral,oy7-sy1-oy3-sy2)) """ then """ dihedral_coeff oy7-sy1-oy3-sy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy7-sy1-oy3-sy2 aat 0.0000 110.3000 128.2000 """ """ dihedral_coeff oy7-sy1-oy3-sy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7315 1.7230 """ """ dihedral_coeff oy7-sy1-oy3-sy2 mbt 0.0000 0.0000 0.0000 1.7430 """ """ dihedral_coeff oy7-sy1-oy3-sy2 bb13 0.0000 1.7315 1.7230 """ """ dihedral_coeff oy7-sy1-oy3-sy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.3000 128.2000 """ if """ $(is_typelabel(dihedral,sy2-oy3-sy1-oy7)) """ then """ dihedral_coeff sy2-oy3-sy1-oy7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy2-oy3-sy1-oy7 aat 0.0000 110.3000 128.2000 """ """ dihedral_coeff sy2-oy3-sy1-oy7 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7315 1.7230 """ """ dihedral_coeff sy2-oy3-sy1-oy7 mbt 0.0000 0.0000 0.0000 1.7430 """ """ dihedral_coeff sy2-oy3-sy1-oy7 bb13 0.0000 1.7315 1.7230 """ """ dihedral_coeff sy2-oy3-sy1-oy7 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.3000 128.2000 """ if """ $(is_typelabel(dihedral,oy2-sy1-oy3-sy2)) """ then """ dihedral_coeff oy2-sy1-oy3-sy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy2-sy1-oy3-sy2 aat 0.0000 106.7000 128.2000 """ """ dihedral_coeff oy2-sy1-oy3-sy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7167 1.7230 """ """ dihedral_coeff oy2-sy1-oy3-sy2 mbt 0.0000 0.0000 0.0000 1.7430 """ """ dihedral_coeff oy2-sy1-oy3-sy2 bb13 0.0000 1.7167 1.7230 """ """ dihedral_coeff oy2-sy1-oy3-sy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 106.7000 128.2000 """ if """ $(is_typelabel(dihedral,sy2-oy3-sy1-oy2)) """ then """ dihedral_coeff sy2-oy3-sy1-oy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy2-oy3-sy1-oy2 aat 0.0000 106.7000 128.2000 """ """ dihedral_coeff sy2-oy3-sy1-oy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7167 1.7230 """ """ dihedral_coeff sy2-oy3-sy1-oy2 mbt 0.0000 0.0000 0.0000 1.7430 """ """ dihedral_coeff sy2-oy3-sy1-oy2 bb13 0.0000 1.7167 1.7230 """ """ dihedral_coeff sy2-oy3-sy1-oy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 106.7000 128.2000 """ if """ $(is_typelabel(dihedral,oy3-sy1-oy7-ay2)) """ then """ dihedral_coeff oy3-sy1-oy7-ay2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy3-sy1-oy7-ay2 aat 0.0000 110.3000 127.5000 """ """ dihedral_coeff oy3-sy1-oy7-ay2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7430 2.0412 """ """ dihedral_coeff oy3-sy1-oy7-ay2 mbt 0.0000 0.0000 0.0000 1.7315 """ """ dihedral_coeff oy3-sy1-oy7-ay2 bb13 0.0000 1.7430 2.0412 """ """ dihedral_coeff oy3-sy1-oy7-ay2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.3000 127.5000 """ if """ $(is_typelabel(dihedral,ay2-oy7-sy1-oy3)) """ then """ dihedral_coeff ay2-oy7-sy1-oy3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay2-oy7-sy1-oy3 aat 0.0000 110.3000 127.5000 """ """ dihedral_coeff ay2-oy7-sy1-oy3 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7430 2.0412 """ """ dihedral_coeff ay2-oy7-sy1-oy3 mbt 0.0000 0.0000 0.0000 1.7315 """ """ dihedral_coeff ay2-oy7-sy1-oy3 bb13 0.0000 1.7430 2.0412 """ """ dihedral_coeff ay2-oy7-sy1-oy3 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.3000 127.5000 """ if """ $(is_typelabel(dihedral,oy3-sy1-oy7-ay1)) """ then """ dihedral_coeff oy3-sy1-oy7-ay1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy3-sy1-oy7-ay1 aat 0.0000 110.3000 123.7000 """ """ dihedral_coeff oy3-sy1-oy7-ay1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7430 2.0212 """ """ dihedral_coeff oy3-sy1-oy7-ay1 mbt 0.0000 0.0000 0.0000 1.7315 """ """ dihedral_coeff oy3-sy1-oy7-ay1 bb13 0.0000 1.7430 2.0212 """ """ dihedral_coeff oy3-sy1-oy7-ay1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.3000 123.7000 """ if """ $(is_typelabel(dihedral,ay1-oy7-sy1-oy3)) """ then """ dihedral_coeff ay1-oy7-sy1-oy3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay1-oy7-sy1-oy3 aat 0.0000 110.3000 123.7000 """ """ dihedral_coeff ay1-oy7-sy1-oy3 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7430 2.0212 """ """ dihedral_coeff ay1-oy7-sy1-oy3 mbt 0.0000 0.0000 0.0000 1.7315 """ """ dihedral_coeff ay1-oy7-sy1-oy3 bb13 0.0000 1.7430 2.0212 """ """ dihedral_coeff ay1-oy7-sy1-oy3 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.3000 123.7000 """ if """ $(is_typelabel(dihedral,oy2-sy1-oy7-ay2)) """ then """ dihedral_coeff oy2-sy1-oy7-ay2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy2-sy1-oy7-ay2 aat 0.0000 112.5000 127.5000 """ """ dihedral_coeff oy2-sy1-oy7-ay2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7167 2.0412 """ """ dihedral_coeff oy2-sy1-oy7-ay2 mbt 0.0000 0.0000 0.0000 1.7315 """ """ dihedral_coeff oy2-sy1-oy7-ay2 bb13 0.0000 1.7167 2.0412 """ """ dihedral_coeff oy2-sy1-oy7-ay2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 112.5000 127.5000 """ if """ $(is_typelabel(dihedral,ay2-oy7-sy1-oy2)) """ then """ dihedral_coeff ay2-oy7-sy1-oy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay2-oy7-sy1-oy2 aat 0.0000 112.5000 127.5000 """ """ dihedral_coeff ay2-oy7-sy1-oy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7167 2.0412 """ """ dihedral_coeff ay2-oy7-sy1-oy2 mbt 0.0000 0.0000 0.0000 1.7315 """ """ dihedral_coeff ay2-oy7-sy1-oy2 bb13 0.0000 1.7167 2.0412 """ """ dihedral_coeff ay2-oy7-sy1-oy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 112.5000 127.5000 """ if """ $(is_typelabel(dihedral,oy8-sy2-oy2-sy1)) """ then """ dihedral_coeff oy8-sy2-oy2-sy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy8-sy2-oy2-sy1 aat 0.0000 112.2000 139.9000 """ """ dihedral_coeff oy8-sy2-oy2-sy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7304 1.7167 """ """ dihedral_coeff oy8-sy2-oy2-sy1 mbt 0.0000 0.0000 0.0000 1.7230 """ """ dihedral_coeff oy8-sy2-oy2-sy1 bb13 0.0000 1.7304 1.7167 """ """ dihedral_coeff oy8-sy2-oy2-sy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 112.2000 139.9000 """ if """ $(is_typelabel(dihedral,sy1-oy2-sy2-oy8)) """ then """ dihedral_coeff sy1-oy2-sy2-oy8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy1-oy2-sy2-oy8 aat 0.0000 112.2000 139.9000 """ """ dihedral_coeff sy1-oy2-sy2-oy8 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7304 1.7167 """ """ dihedral_coeff sy1-oy2-sy2-oy8 mbt 0.0000 0.0000 0.0000 1.7230 """ """ dihedral_coeff sy1-oy2-sy2-oy8 bb13 0.0000 1.7304 1.7167 """ """ dihedral_coeff sy1-oy2-sy2-oy8 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 112.2000 139.9000 """ if """ $(is_typelabel(dihedral,oy1-sy2-oy2-sy1)) """ then """ dihedral_coeff oy1-sy2-oy2-sy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy1-sy2-oy2-sy1 aat 0.0000 107.0000 139.9000 """ """ dihedral_coeff oy1-sy2-oy2-sy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7283 1.7167 """ """ dihedral_coeff oy1-sy2-oy2-sy1 mbt 0.0000 0.0000 0.0000 1.7230 """ """ dihedral_coeff oy1-sy2-oy2-sy1 bb13 0.0000 1.7283 1.7167 """ """ dihedral_coeff oy1-sy2-oy2-sy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 107.0000 139.9000 """ if """ $(is_typelabel(dihedral,sy1-oy2-sy2-oy1)) """ then """ dihedral_coeff sy1-oy2-sy2-oy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy1-oy2-sy2-oy1 aat 0.0000 107.0000 139.9000 """ """ dihedral_coeff sy1-oy2-sy2-oy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7283 1.7167 """ """ dihedral_coeff sy1-oy2-sy2-oy1 mbt 0.0000 0.0000 0.0000 1.7230 """ """ dihedral_coeff sy1-oy2-sy2-oy1 bb13 0.0000 1.7283 1.7167 """ """ dihedral_coeff sy1-oy2-sy2-oy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 107.0000 139.9000 """ if """ $(is_typelabel(dihedral,oy3-sy2-oy2-sy1)) """ then """ dihedral_coeff oy3-sy2-oy2-sy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy3-sy2-oy2-sy1 aat 0.0000 109.6000 139.9000 """ """ dihedral_coeff oy3-sy2-oy2-sy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7230 1.7167 """ """ dihedral_coeff oy3-sy2-oy2-sy1 mbt 0.0000 0.0000 0.0000 1.7230 """ """ dihedral_coeff oy3-sy2-oy2-sy1 bb13 0.0000 1.7230 1.7167 """ """ dihedral_coeff oy3-sy2-oy2-sy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.6000 139.9000 """ if """ $(is_typelabel(dihedral,sy1-oy2-sy2-oy3)) """ then """ dihedral_coeff sy1-oy2-sy2-oy3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy1-oy2-sy2-oy3 aat 0.0000 109.6000 139.9000 """ """ dihedral_coeff sy1-oy2-sy2-oy3 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7230 1.7167 """ """ dihedral_coeff sy1-oy2-sy2-oy3 mbt 0.0000 0.0000 0.0000 1.7230 """ """ dihedral_coeff sy1-oy2-sy2-oy3 bb13 0.0000 1.7230 1.7167 """ """ dihedral_coeff sy1-oy2-sy2-oy3 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.6000 139.9000 """ if """ $(is_typelabel(dihedral,oy2-sy2-oy8-ay2)) """ then """ dihedral_coeff oy2-sy2-oy8-ay2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy2-sy2-oy8-ay2 aat 0.0000 112.2000 123.8000 """ """ dihedral_coeff oy2-sy2-oy8-ay2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7230 2.0234 """ """ dihedral_coeff oy2-sy2-oy8-ay2 mbt 0.0000 0.0000 0.0000 1.7304 """ """ dihedral_coeff oy2-sy2-oy8-ay2 bb13 0.0000 1.7230 2.0234 """ """ dihedral_coeff oy2-sy2-oy8-ay2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 112.2000 123.8000 """ if """ $(is_typelabel(dihedral,ay2-oy8-sy2-oy2)) """ then """ dihedral_coeff ay2-oy8-sy2-oy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay2-oy8-sy2-oy2 aat 0.0000 112.2000 123.8000 """ """ dihedral_coeff ay2-oy8-sy2-oy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7230 2.0234 """ """ dihedral_coeff ay2-oy8-sy2-oy2 mbt 0.0000 0.0000 0.0000 1.7304 """ """ dihedral_coeff ay2-oy8-sy2-oy2 bb13 0.0000 1.7230 2.0234 """ """ dihedral_coeff ay2-oy8-sy2-oy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 112.2000 123.8000 """ if """ $(is_typelabel(dihedral,oy8-ay1-oy5-sy2)) """ then """ dihedral_coeff oy8-ay1-oy5-sy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy8-ay1-oy5-sy2 aat 0.0000 78.4000 123.8000 """ """ dihedral_coeff oy8-ay1-oy5-sy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 1.7304 """ """ dihedral_coeff oy8-ay1-oy5-sy2 mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff oy8-ay1-oy5-sy2 bb13 0.0000 2.0433 1.7304 """ """ dihedral_coeff oy8-ay1-oy5-sy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78.4000 123.8000 """ if """ $(is_typelabel(dihedral,sy2-oy5-ay1-oy8)) """ then """ dihedral_coeff sy2-oy5-ay1-oy8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy2-oy5-ay1-oy8 aat 0.0000 78.4000 123.8000 """ """ dihedral_coeff sy2-oy5-ay1-oy8 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 1.7304 """ """ dihedral_coeff sy2-oy5-ay1-oy8 mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff sy2-oy5-ay1-oy8 bb13 0.0000 2.0433 1.7304 """ """ dihedral_coeff sy2-oy5-ay1-oy8 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78.4000 123.8000 """ if """ $(is_typelabel(dihedral,oy4-ay1-oy5-sy2)) """ then """ dihedral_coeff oy4-ay1-oy5-sy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy4-ay1-oy5-sy2 aat 0.0000 92.8000 123.8000 """ """ dihedral_coeff oy4-ay1-oy5-sy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 1.7304 """ """ dihedral_coeff oy4-ay1-oy5-sy2 mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff oy4-ay1-oy5-sy2 bb13 0.0000 2.0412 1.7304 """ """ dihedral_coeff oy4-ay1-oy5-sy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.8000 123.8000 """ if """ $(is_typelabel(dihedral,sy2-oy5-ay1-oy4)) """ then """ dihedral_coeff sy2-oy5-ay1-oy4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy2-oy5-ay1-oy4 aat 0.0000 92.8000 123.8000 """ """ dihedral_coeff sy2-oy5-ay1-oy4 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 1.7304 """ """ dihedral_coeff sy2-oy5-ay1-oy4 mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff sy2-oy5-ay1-oy4 bb13 0.0000 2.0412 1.7304 """ """ dihedral_coeff sy2-oy5-ay1-oy4 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.8000 123.8000 """ if """ $(is_typelabel(dihedral,oy9-ay1-oy5-sy2)) """ then """ dihedral_coeff oy9-ay1-oy5-sy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy9-ay1-oy5-sy2 aat 0.0000 95.8000 123.8000 """ """ dihedral_coeff oy9-ay1-oy5-sy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 1.7304 """ """ dihedral_coeff oy9-ay1-oy5-sy2 mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff oy9-ay1-oy5-sy2 bb13 0.0000 2.0128 1.7304 """ """ dihedral_coeff oy9-ay1-oy5-sy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.8000 123.8000 """ if """ $(is_typelabel(dihedral,sy2-oy5-ay1-oy9)) """ then """ dihedral_coeff sy2-oy5-ay1-oy9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy2-oy5-ay1-oy9 aat 0.0000 95.8000 123.8000 """ """ dihedral_coeff sy2-oy5-ay1-oy9 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 1.7304 """ """ dihedral_coeff sy2-oy5-ay1-oy9 mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff sy2-oy5-ay1-oy9 bb13 0.0000 2.0128 1.7304 """ """ dihedral_coeff sy2-oy5-ay1-oy9 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.8000 123.8000 """ if """ $(is_typelabel(dihedral,oy8-ay1-oy4-sy1)) """ then """ dihedral_coeff oy8-ay1-oy4-sy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy8-ay1-oy4-sy1 aat 0.0000 98.2000 127.5000 """ """ dihedral_coeff oy8-ay1-oy4-sy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 1.7315 """ """ dihedral_coeff oy8-ay1-oy4-sy1 mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff oy8-ay1-oy4-sy1 bb13 0.0000 2.0433 1.7315 """ """ dihedral_coeff oy8-ay1-oy4-sy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 98.2000 127.5000 """ if """ $(is_typelabel(dihedral,sy1-oy4-ay1-oy8)) """ then """ dihedral_coeff sy1-oy4-ay1-oy8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy1-oy4-ay1-oy8 aat 0.0000 98.2000 127.5000 """ """ dihedral_coeff sy1-oy4-ay1-oy8 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 1.7315 """ """ dihedral_coeff sy1-oy4-ay1-oy8 mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff sy1-oy4-ay1-oy8 bb13 0.0000 2.0433 1.7315 """ """ dihedral_coeff sy1-oy4-ay1-oy8 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 98.2000 127.5000 """ if """ $(is_typelabel(dihedral,oy5-ay1-oy4-sy1)) """ then """ dihedral_coeff oy5-ay1-oy4-sy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy5-ay1-oy4-sy1 aat 0.0000 92.8000 127.5000 """ """ dihedral_coeff oy5-ay1-oy4-sy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 1.7315 """ """ dihedral_coeff oy5-ay1-oy4-sy1 mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff oy5-ay1-oy4-sy1 bb13 0.0000 2.0234 1.7315 """ """ dihedral_coeff oy5-ay1-oy4-sy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.8000 127.5000 """ if """ $(is_typelabel(dihedral,sy1-oy4-ay1-oy5)) """ then """ dihedral_coeff sy1-oy4-ay1-oy5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy1-oy4-ay1-oy5 aat 0.0000 92.8000 127.5000 """ """ dihedral_coeff sy1-oy4-ay1-oy5 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 1.7315 """ """ dihedral_coeff sy1-oy4-ay1-oy5 mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff sy1-oy4-ay1-oy5 bb13 0.0000 2.0234 1.7315 """ """ dihedral_coeff sy1-oy4-ay1-oy5 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.8000 127.5000 """ if """ $(is_typelabel(dihedral,oy9-ay1-oy4-sy1)) """ then """ dihedral_coeff oy9-ay1-oy4-sy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy9-ay1-oy4-sy1 aat 0.0000 167.1000 127.5000 """ """ dihedral_coeff oy9-ay1-oy4-sy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 1.7315 """ """ dihedral_coeff oy9-ay1-oy4-sy1 mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff oy9-ay1-oy4-sy1 bb13 0.0000 2.0128 1.7315 """ """ dihedral_coeff oy9-ay1-oy4-sy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 167.1000 127.5000 """ if """ $(is_typelabel(dihedral,sy1-oy4-ay1-oy9)) """ then """ dihedral_coeff sy1-oy4-ay1-oy9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy1-oy4-ay1-oy9 aat 0.0000 167.1000 127.5000 """ """ dihedral_coeff sy1-oy4-ay1-oy9 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 1.7315 """ """ dihedral_coeff sy1-oy4-ay1-oy9 mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff sy1-oy4-ay1-oy9 bb13 0.0000 2.0128 1.7315 """ """ dihedral_coeff sy1-oy4-ay1-oy9 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 167.1000 127.5000 """ if """ $(is_typelabel(dihedral,oc24-sy1-oy1-sy2)) """ then """ dihedral_coeff oc24-sy1-oy1-sy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc24-sy1-oy1-sy2 aat 0.0000 109.5000 128.8000 """ """ dihedral_coeff oc24-sy1-oy1-sy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6800 1.7283 """ """ dihedral_coeff oc24-sy1-oy1-sy2 mbt 0.0000 0.0000 0.0000 1.7262 """ """ dihedral_coeff oc24-sy1-oy1-sy2 bb13 0.0000 1.6800 1.7283 """ """ dihedral_coeff oc24-sy1-oy1-sy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 128.8000 """ if """ $(is_typelabel(dihedral,sy2-oy1-sy1-oc24)) """ then """ dihedral_coeff sy2-oy1-sy1-oc24 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy2-oy1-sy1-oc24 aat 0.0000 109.5000 128.8000 """ """ dihedral_coeff sy2-oy1-sy1-oc24 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6800 1.7283 """ """ dihedral_coeff sy2-oy1-sy1-oc24 mbt 0.0000 0.0000 0.0000 1.7262 """ """ dihedral_coeff sy2-oy1-sy1-oc24 bb13 0.0000 1.6800 1.7283 """ """ dihedral_coeff sy2-oy1-sy1-oc24 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 128.8000 """ if """ $(is_typelabel(dihedral,oy3-sy1-oy1-sy2)) """ then """ dihedral_coeff oy3-sy1-oy1-sy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy3-sy1-oy1-sy2 aat 0.0000 107.0000 128.8000 """ """ dihedral_coeff oy3-sy1-oy1-sy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7430 1.7283 """ """ dihedral_coeff oy3-sy1-oy1-sy2 mbt 0.0000 0.0000 0.0000 1.7262 """ """ dihedral_coeff oy3-sy1-oy1-sy2 bb13 0.0000 1.7430 1.7283 """ """ dihedral_coeff oy3-sy1-oy1-sy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 107.0000 128.8000 """ if """ $(is_typelabel(dihedral,sy2-oy1-sy1-oy3)) """ then """ dihedral_coeff sy2-oy1-sy1-oy3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy2-oy1-sy1-oy3 aat 0.0000 107.0000 128.8000 """ """ dihedral_coeff sy2-oy1-sy1-oy3 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7430 1.7283 """ """ dihedral_coeff sy2-oy1-sy1-oy3 mbt 0.0000 0.0000 0.0000 1.7262 """ """ dihedral_coeff sy2-oy1-sy1-oy3 bb13 0.0000 1.7430 1.7283 """ """ dihedral_coeff sy2-oy1-sy1-oy3 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 107.0000 128.8000 """ if """ $(is_typelabel(dihedral,oy1-sy1-oy7-ay2)) """ then """ dihedral_coeff oy1-sy1-oy7-ay2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy1-sy1-oy7-ay2 aat 0.0000 110.0000 127.5000 """ """ dihedral_coeff oy1-sy1-oy7-ay2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7262 2.0412 """ """ dihedral_coeff oy1-sy1-oy7-ay2 mbt 0.0000 0.0000 0.0000 1.7315 """ """ dihedral_coeff oy1-sy1-oy7-ay2 bb13 0.0000 1.7262 2.0412 """ """ dihedral_coeff oy1-sy1-oy7-ay2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.0000 127.5000 """ if """ $(is_typelabel(dihedral,ay2-oy7-sy1-oy1)) """ then """ dihedral_coeff ay2-oy7-sy1-oy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay2-oy7-sy1-oy1 aat 0.0000 110.0000 127.5000 """ """ dihedral_coeff ay2-oy7-sy1-oy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7262 2.0412 """ """ dihedral_coeff ay2-oy7-sy1-oy1 mbt 0.0000 0.0000 0.0000 1.7315 """ """ dihedral_coeff ay2-oy7-sy1-oy1 bb13 0.0000 1.7262 2.0412 """ """ dihedral_coeff ay2-oy7-sy1-oy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.0000 127.5000 """ if """ $(is_typelabel(dihedral,oc24-sy1-oy7-ay1)) """ then """ dihedral_coeff oc24-sy1-oy7-ay1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc24-sy1-oy7-ay1 aat 0.0000 109.5000 123.7000 """ """ dihedral_coeff oc24-sy1-oy7-ay1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6800 2.0212 """ """ dihedral_coeff oc24-sy1-oy7-ay1 mbt 0.0000 0.0000 0.0000 1.7315 """ """ dihedral_coeff oc24-sy1-oy7-ay1 bb13 0.0000 1.6800 2.0212 """ """ dihedral_coeff oc24-sy1-oy7-ay1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 123.7000 """ if """ $(is_typelabel(dihedral,ay1-oy7-sy1-oc24)) """ then """ dihedral_coeff ay1-oy7-sy1-oc24 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay1-oy7-sy1-oc24 aat 0.0000 109.5000 123.7000 """ """ dihedral_coeff ay1-oy7-sy1-oc24 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6800 2.0212 """ """ dihedral_coeff ay1-oy7-sy1-oc24 mbt 0.0000 0.0000 0.0000 1.7315 """ """ dihedral_coeff ay1-oy7-sy1-oc24 bb13 0.0000 1.6800 2.0212 """ """ dihedral_coeff ay1-oy7-sy1-oc24 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 123.7000 """ if """ $(is_typelabel(dihedral,oc24-sy1-oy7-ay2)) """ then """ dihedral_coeff oc24-sy1-oy7-ay2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc24-sy1-oy7-ay2 aat 0.0000 109.5000 127.5000 """ """ dihedral_coeff oc24-sy1-oy7-ay2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6800 2.0412 """ """ dihedral_coeff oc24-sy1-oy7-ay2 mbt 0.0000 0.0000 0.0000 1.7315 """ """ dihedral_coeff oc24-sy1-oy7-ay2 bb13 0.0000 1.6800 2.0412 """ """ dihedral_coeff oc24-sy1-oy7-ay2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 127.5000 """ if """ $(is_typelabel(dihedral,ay2-oy7-sy1-oc24)) """ then """ dihedral_coeff ay2-oy7-sy1-oc24 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay2-oy7-sy1-oc24 aat 0.0000 109.5000 127.5000 """ """ dihedral_coeff ay2-oy7-sy1-oc24 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6800 2.0412 """ """ dihedral_coeff ay2-oy7-sy1-oc24 mbt 0.0000 0.0000 0.0000 1.7315 """ """ dihedral_coeff ay2-oy7-sy1-oc24 bb13 0.0000 1.6800 2.0412 """ """ dihedral_coeff ay2-oy7-sy1-oc24 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 127.5000 """ if """ $(is_typelabel(dihedral,oy1-sy1-oc24-hoy)) """ then """ dihedral_coeff oy1-sy1-oc24-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy1-sy1-oc24-hoy aat 0.0000 109.5000 115.0000 """ """ dihedral_coeff oy1-sy1-oc24-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7262 0.9450 """ """ dihedral_coeff oy1-sy1-oc24-hoy mbt 0.0000 0.0000 0.0000 1.6800 """ """ dihedral_coeff oy1-sy1-oc24-hoy bb13 0.0000 1.7262 0.9450 """ """ dihedral_coeff oy1-sy1-oc24-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 115.0000 """ if """ $(is_typelabel(dihedral,hoy-oc24-sy1-oy1)) """ then """ dihedral_coeff hoy-oc24-sy1-oy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oc24-sy1-oy1 aat 0.0000 109.5000 115.0000 """ """ dihedral_coeff hoy-oc24-sy1-oy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7262 0.9450 """ """ dihedral_coeff hoy-oc24-sy1-oy1 mbt 0.0000 0.0000 0.0000 1.6800 """ """ dihedral_coeff hoy-oc24-sy1-oy1 bb13 0.0000 1.7262 0.9450 """ """ dihedral_coeff hoy-oc24-sy1-oy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 115.0000 """ if """ $(is_typelabel(dihedral,oy7-sy1-oc24-hoy)) """ then """ dihedral_coeff oy7-sy1-oc24-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy7-sy1-oc24-hoy aat 0.0000 109.5000 115.0000 """ """ dihedral_coeff oy7-sy1-oc24-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7315 0.9450 """ """ dihedral_coeff oy7-sy1-oc24-hoy mbt 0.0000 0.0000 0.0000 1.6800 """ """ dihedral_coeff oy7-sy1-oc24-hoy bb13 0.0000 1.7315 0.9450 """ """ dihedral_coeff oy7-sy1-oc24-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 115.0000 """ if """ $(is_typelabel(dihedral,hoy-oc24-sy1-oy7)) """ then """ dihedral_coeff hoy-oc24-sy1-oy7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oc24-sy1-oy7 aat 0.0000 109.5000 115.0000 """ """ dihedral_coeff hoy-oc24-sy1-oy7 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7315 0.9450 """ """ dihedral_coeff hoy-oc24-sy1-oy7 mbt 0.0000 0.0000 0.0000 1.6800 """ """ dihedral_coeff hoy-oc24-sy1-oy7 bb13 0.0000 1.7315 0.9450 """ """ dihedral_coeff hoy-oc24-sy1-oy7 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 115.0000 """ if """ $(is_typelabel(dihedral,oy3-sy1-oc24-hoy)) """ then """ dihedral_coeff oy3-sy1-oc24-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy3-sy1-oc24-hoy aat 0.0000 109.5000 115.0000 """ """ dihedral_coeff oy3-sy1-oc24-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7430 0.9450 """ """ dihedral_coeff oy3-sy1-oc24-hoy mbt 0.0000 0.0000 0.0000 1.6800 """ """ dihedral_coeff oy3-sy1-oc24-hoy bb13 0.0000 1.7430 0.9450 """ """ dihedral_coeff oy3-sy1-oc24-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 115.0000 """ if """ $(is_typelabel(dihedral,hoy-oc24-sy1-oy3)) """ then """ dihedral_coeff hoy-oc24-sy1-oy3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oc24-sy1-oy3 aat 0.0000 109.5000 115.0000 """ """ dihedral_coeff hoy-oc24-sy1-oy3 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7430 0.9450 """ """ dihedral_coeff hoy-oc24-sy1-oy3 mbt 0.0000 0.0000 0.0000 1.6800 """ """ dihedral_coeff hoy-oc24-sy1-oy3 bb13 0.0000 1.7430 0.9450 """ """ dihedral_coeff hoy-oc24-sy1-oy3 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 115.0000 """ if """ $(is_typelabel(dihedral,oy1-sy1-oy3-sy2)) """ then """ dihedral_coeff oy1-sy1-oy3-sy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy1-sy1-oy3-sy2 aat 0.0000 107.0000 128.2000 """ """ dihedral_coeff oy1-sy1-oy3-sy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7262 1.7230 """ """ dihedral_coeff oy1-sy1-oy3-sy2 mbt 0.0000 0.0000 0.0000 1.7430 """ """ dihedral_coeff oy1-sy1-oy3-sy2 bb13 0.0000 1.7262 1.7230 """ """ dihedral_coeff oy1-sy1-oy3-sy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 107.0000 128.2000 """ if """ $(is_typelabel(dihedral,sy2-oy3-sy1-oy1)) """ then """ dihedral_coeff sy2-oy3-sy1-oy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy2-oy3-sy1-oy1 aat 0.0000 107.0000 128.2000 """ """ dihedral_coeff sy2-oy3-sy1-oy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7262 1.7230 """ """ dihedral_coeff sy2-oy3-sy1-oy1 mbt 0.0000 0.0000 0.0000 1.7430 """ """ dihedral_coeff sy2-oy3-sy1-oy1 bb13 0.0000 1.7262 1.7230 """ """ dihedral_coeff sy2-oy3-sy1-oy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 107.0000 128.2000 """ if """ $(is_typelabel(dihedral,oc24-sy1-oy3-sy2)) """ then """ dihedral_coeff oc24-sy1-oy3-sy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc24-sy1-oy3-sy2 aat 0.0000 109.5000 128.2000 """ """ dihedral_coeff oc24-sy1-oy3-sy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6800 1.7230 """ """ dihedral_coeff oc24-sy1-oy3-sy2 mbt 0.0000 0.0000 0.0000 1.7430 """ """ dihedral_coeff oc24-sy1-oy3-sy2 bb13 0.0000 1.6800 1.7230 """ """ dihedral_coeff oc24-sy1-oy3-sy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 128.2000 """ if """ $(is_typelabel(dihedral,sy2-oy3-sy1-oc24)) """ then """ dihedral_coeff sy2-oy3-sy1-oc24 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy2-oy3-sy1-oc24 aat 0.0000 109.5000 128.2000 """ """ dihedral_coeff sy2-oy3-sy1-oc24 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6800 1.7230 """ """ dihedral_coeff sy2-oy3-sy1-oc24 mbt 0.0000 0.0000 0.0000 1.7430 """ """ dihedral_coeff sy2-oy3-sy1-oc24 bb13 0.0000 1.6800 1.7230 """ """ dihedral_coeff sy2-oy3-sy1-oc24 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 128.2000 """ if """ $(is_typelabel(dihedral,oc24-sy2-oy8-ay1)) """ then """ dihedral_coeff oc24-sy2-oy8-ay1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc24-sy2-oy8-ay1 aat 0.0000 109.5000 127.2000 """ """ dihedral_coeff oc24-sy2-oy8-ay1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6800 2.0433 """ """ dihedral_coeff oc24-sy2-oy8-ay1 mbt 0.0000 0.0000 0.0000 1.7304 """ """ dihedral_coeff oc24-sy2-oy8-ay1 bb13 0.0000 1.6800 2.0433 """ """ dihedral_coeff oc24-sy2-oy8-ay1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 127.2000 """ if """ $(is_typelabel(dihedral,ay1-oy8-sy2-oc24)) """ then """ dihedral_coeff ay1-oy8-sy2-oc24 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay1-oy8-sy2-oc24 aat 0.0000 109.5000 127.2000 """ """ dihedral_coeff ay1-oy8-sy2-oc24 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6800 2.0433 """ """ dihedral_coeff ay1-oy8-sy2-oc24 mbt 0.0000 0.0000 0.0000 1.7304 """ """ dihedral_coeff ay1-oy8-sy2-oc24 bb13 0.0000 1.6800 2.0433 """ """ dihedral_coeff ay1-oy8-sy2-oc24 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 127.2000 """ if """ $(is_typelabel(dihedral,oc24-sy2-oy8-ay2)) """ then """ dihedral_coeff oc24-sy2-oy8-ay2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc24-sy2-oy8-ay2 aat 0.0000 109.5000 123.8000 """ """ dihedral_coeff oc24-sy2-oy8-ay2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6800 2.0234 """ """ dihedral_coeff oc24-sy2-oy8-ay2 mbt 0.0000 0.0000 0.0000 1.7304 """ """ dihedral_coeff oc24-sy2-oy8-ay2 bb13 0.0000 1.6800 2.0234 """ """ dihedral_coeff oc24-sy2-oy8-ay2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 123.8000 """ if """ $(is_typelabel(dihedral,ay2-oy8-sy2-oc24)) """ then """ dihedral_coeff ay2-oy8-sy2-oc24 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay2-oy8-sy2-oc24 aat 0.0000 109.5000 123.8000 """ """ dihedral_coeff ay2-oy8-sy2-oc24 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6800 2.0234 """ """ dihedral_coeff ay2-oy8-sy2-oc24 mbt 0.0000 0.0000 0.0000 1.7304 """ """ dihedral_coeff ay2-oy8-sy2-oc24 bb13 0.0000 1.6800 2.0234 """ """ dihedral_coeff ay2-oy8-sy2-oc24 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 123.8000 """ if """ $(is_typelabel(dihedral,oy2-sy2-oy8-ay1)) """ then """ dihedral_coeff oy2-sy2-oy8-ay1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy2-sy2-oy8-ay1 aat 0.0000 112.2000 127.2000 """ """ dihedral_coeff oy2-sy2-oy8-ay1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7230 2.0433 """ """ dihedral_coeff oy2-sy2-oy8-ay1 mbt 0.0000 0.0000 0.0000 1.7304 """ """ dihedral_coeff oy2-sy2-oy8-ay1 bb13 0.0000 1.7230 2.0433 """ """ dihedral_coeff oy2-sy2-oy8-ay1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 112.2000 127.2000 """ if """ $(is_typelabel(dihedral,ay1-oy8-sy2-oy2)) """ then """ dihedral_coeff ay1-oy8-sy2-oy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay1-oy8-sy2-oy2 aat 0.0000 112.2000 127.2000 """ """ dihedral_coeff ay1-oy8-sy2-oy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7230 2.0433 """ """ dihedral_coeff ay1-oy8-sy2-oy2 mbt 0.0000 0.0000 0.0000 1.7304 """ """ dihedral_coeff ay1-oy8-sy2-oy2 bb13 0.0000 1.7230 2.0433 """ """ dihedral_coeff ay1-oy8-sy2-oy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 112.2000 127.2000 """ if """ $(is_typelabel(dihedral,oy8-sy2-oc24-hoy)) """ then """ dihedral_coeff oy8-sy2-oc24-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy8-sy2-oc24-hoy aat 0.0000 109.5000 115.0000 """ """ dihedral_coeff oy8-sy2-oc24-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7304 0.9450 """ """ dihedral_coeff oy8-sy2-oc24-hoy mbt 0.0000 0.0000 0.0000 1.6800 """ """ dihedral_coeff oy8-sy2-oc24-hoy bb13 0.0000 1.7304 0.9450 """ """ dihedral_coeff oy8-sy2-oc24-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 115.0000 """ if """ $(is_typelabel(dihedral,hoy-oc24-sy2-oy8)) """ then """ dihedral_coeff hoy-oc24-sy2-oy8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oc24-sy2-oy8 aat 0.0000 109.5000 115.0000 """ """ dihedral_coeff hoy-oc24-sy2-oy8 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7304 0.9450 """ """ dihedral_coeff hoy-oc24-sy2-oy8 mbt 0.0000 0.0000 0.0000 1.6800 """ """ dihedral_coeff hoy-oc24-sy2-oy8 bb13 0.0000 1.7304 0.9450 """ """ dihedral_coeff hoy-oc24-sy2-oy8 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 115.0000 """ if """ $(is_typelabel(dihedral,oc24-sy2-oc24-hoy)) """ then """ dihedral_coeff oc24-sy2-oc24-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc24-sy2-oc24-hoy aat 0.0000 109.5000 115.0000 """ """ dihedral_coeff oc24-sy2-oc24-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6800 0.9450 """ """ dihedral_coeff oc24-sy2-oc24-hoy mbt 0.0000 0.0000 0.0000 1.6800 """ """ dihedral_coeff oc24-sy2-oc24-hoy bb13 0.0000 1.6800 0.9450 """ """ dihedral_coeff oc24-sy2-oc24-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 115.0000 """ if """ $(is_typelabel(dihedral,hoy-oc24-sy2-oc24)) """ then """ dihedral_coeff hoy-oc24-sy2-oc24 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oc24-sy2-oc24 aat 0.0000 109.5000 115.0000 """ """ dihedral_coeff hoy-oc24-sy2-oc24 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6800 0.9450 """ """ dihedral_coeff hoy-oc24-sy2-oc24 mbt 0.0000 0.0000 0.0000 1.6800 """ """ dihedral_coeff hoy-oc24-sy2-oc24 bb13 0.0000 1.6800 0.9450 """ """ dihedral_coeff hoy-oc24-sy2-oc24 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 115.0000 """ if """ $(is_typelabel(dihedral,oy2-sy2-oc24-hoy)) """ then """ dihedral_coeff oy2-sy2-oc24-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy2-sy2-oc24-hoy aat 0.0000 109.5000 115.0000 """ """ dihedral_coeff oy2-sy2-oc24-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7230 0.9450 """ """ dihedral_coeff oy2-sy2-oc24-hoy mbt 0.0000 0.0000 0.0000 1.6800 """ """ dihedral_coeff oy2-sy2-oc24-hoy bb13 0.0000 1.7230 0.9450 """ """ dihedral_coeff oy2-sy2-oc24-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 115.0000 """ if """ $(is_typelabel(dihedral,hoy-oc24-sy2-oy2)) """ then """ dihedral_coeff hoy-oc24-sy2-oy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oc24-sy2-oy2 aat 0.0000 109.5000 115.0000 """ """ dihedral_coeff hoy-oc24-sy2-oy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7230 0.9450 """ """ dihedral_coeff hoy-oc24-sy2-oy2 mbt 0.0000 0.0000 0.0000 1.6800 """ """ dihedral_coeff hoy-oc24-sy2-oy2 bb13 0.0000 1.7230 0.9450 """ """ dihedral_coeff hoy-oc24-sy2-oy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 115.0000 """ if """ $(is_typelabel(dihedral,oc24-sy2-oy2-sy1)) """ then """ dihedral_coeff oc24-sy2-oy2-sy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc24-sy2-oy2-sy1 aat 0.0000 109.5000 139.9000 """ """ dihedral_coeff oc24-sy2-oy2-sy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6800 1.7167 """ """ dihedral_coeff oc24-sy2-oy2-sy1 mbt 0.0000 0.0000 0.0000 1.7230 """ """ dihedral_coeff oc24-sy2-oy2-sy1 bb13 0.0000 1.6800 1.7167 """ """ dihedral_coeff oc24-sy2-oy2-sy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 139.9000 """ if """ $(is_typelabel(dihedral,sy1-oy2-sy2-oc24)) """ then """ dihedral_coeff sy1-oy2-sy2-oc24 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy1-oy2-sy2-oc24 aat 0.0000 109.5000 139.9000 """ """ dihedral_coeff sy1-oy2-sy2-oc24 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6800 1.7167 """ """ dihedral_coeff sy1-oy2-sy2-oc24 mbt 0.0000 0.0000 0.0000 1.7230 """ """ dihedral_coeff sy1-oy2-sy2-oc24 bb13 0.0000 1.6800 1.7167 """ """ dihedral_coeff sy1-oy2-sy2-oc24 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 139.9000 """ if """ $(is_typelabel(dihedral,oy6-ay1-oy7-ay2)) """ then """ dihedral_coeff oy6-ay1-oy7-ay2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy6-ay1-oy7-ay2 aat 0.0000 95.6000 101.6000 """ """ dihedral_coeff oy6-ay1-oy7-ay2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 2.0412 """ """ dihedral_coeff oy6-ay1-oy7-ay2 mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff oy6-ay1-oy7-ay2 bb13 0.0000 2.0170 2.0412 """ """ dihedral_coeff oy6-ay1-oy7-ay2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.6000 101.6000 """ if """ $(is_typelabel(dihedral,ay2-oy7-ay1-oy6)) """ then """ dihedral_coeff ay2-oy7-ay1-oy6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay2-oy7-ay1-oy6 aat 0.0000 95.6000 101.6000 """ """ dihedral_coeff ay2-oy7-ay1-oy6 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 2.0412 """ """ dihedral_coeff ay2-oy7-ay1-oy6 mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff ay2-oy7-ay1-oy6 bb13 0.0000 2.0170 2.0412 """ """ dihedral_coeff ay2-oy7-ay1-oy6 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.6000 101.6000 """ if """ $(is_typelabel(dihedral,oy8-ay1-oy7-ay2)) """ then """ dihedral_coeff oy8-ay1-oy7-ay2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy8-ay1-oy7-ay2 aat 0.0000 92.9000 101.6000 """ """ dihedral_coeff oy8-ay1-oy7-ay2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 2.0412 """ """ dihedral_coeff oy8-ay1-oy7-ay2 mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff oy8-ay1-oy7-ay2 bb13 0.0000 2.0433 2.0412 """ """ dihedral_coeff oy8-ay1-oy7-ay2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.9000 101.6000 """ if """ $(is_typelabel(dihedral,ay2-oy7-ay1-oy8)) """ then """ dihedral_coeff ay2-oy7-ay1-oy8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay2-oy7-ay1-oy8 aat 0.0000 92.9000 101.6000 """ """ dihedral_coeff ay2-oy7-ay1-oy8 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 2.0412 """ """ dihedral_coeff ay2-oy7-ay1-oy8 mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff ay2-oy7-ay1-oy8 bb13 0.0000 2.0433 2.0412 """ """ dihedral_coeff ay2-oy7-ay1-oy8 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.9000 101.6000 """ if """ $(is_typelabel(dihedral,oy5-ay1-oy7-ay2)) """ then """ dihedral_coeff oy5-ay1-oy7-ay2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy5-ay1-oy7-ay2 aat 0.0000 166.7000 101.6000 """ """ dihedral_coeff oy5-ay1-oy7-ay2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 2.0412 """ """ dihedral_coeff oy5-ay1-oy7-ay2 mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff oy5-ay1-oy7-ay2 bb13 0.0000 2.0234 2.0412 """ """ dihedral_coeff oy5-ay1-oy7-ay2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 166.7000 101.6000 """ if """ $(is_typelabel(dihedral,ay2-oy7-ay1-oy5)) """ then """ dihedral_coeff ay2-oy7-ay1-oy5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay2-oy7-ay1-oy5 aat 0.0000 166.7000 101.6000 """ """ dihedral_coeff ay2-oy7-ay1-oy5 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 2.0412 """ """ dihedral_coeff ay2-oy7-ay1-oy5 mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff ay2-oy7-ay1-oy5 bb13 0.0000 2.0234 2.0412 """ """ dihedral_coeff ay2-oy7-ay1-oy5 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 166.7000 101.6000 """ if """ $(is_typelabel(dihedral,oy4-ay2-oy9-ay1)) """ then """ dihedral_coeff oy4-ay2-oy9-ay1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy4-ay2-oy9-ay1 aat 0.0000 95.6000 103.0000 """ """ dihedral_coeff oy4-ay2-oy9-ay1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 2.0128 """ """ dihedral_coeff oy4-ay2-oy9-ay1 mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff oy4-ay2-oy9-ay1 bb13 0.0000 2.0212 2.0128 """ """ dihedral_coeff oy4-ay2-oy9-ay1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.6000 103.0000 """ if """ $(is_typelabel(dihedral,ay1-oy9-ay2-oy4)) """ then """ dihedral_coeff ay1-oy9-ay2-oy4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay1-oy9-ay2-oy4 aat 0.0000 95.6000 103.0000 """ """ dihedral_coeff ay1-oy9-ay2-oy4 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 2.0128 """ """ dihedral_coeff ay1-oy9-ay2-oy4 mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff ay1-oy9-ay2-oy4 bb13 0.0000 2.0212 2.0128 """ """ dihedral_coeff ay1-oy9-ay2-oy4 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.6000 103.0000 """ if """ $(is_typelabel(dihedral,oy7-ay2-oy9-ay1)) """ then """ dihedral_coeff oy7-ay2-oy9-ay1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy7-ay2-oy9-ay1 aat 0.0000 92.7000 103.0000 """ """ dihedral_coeff oy7-ay2-oy9-ay1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 2.0128 """ """ dihedral_coeff oy7-ay2-oy9-ay1 mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff oy7-ay2-oy9-ay1 bb13 0.0000 2.0412 2.0128 """ """ dihedral_coeff oy7-ay2-oy9-ay1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.7000 103.0000 """ if """ $(is_typelabel(dihedral,ay1-oy9-ay2-oy7)) """ then """ dihedral_coeff ay1-oy9-ay2-oy7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay1-oy9-ay2-oy7 aat 0.0000 92.7000 103.0000 """ """ dihedral_coeff ay1-oy9-ay2-oy7 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 2.0128 """ """ dihedral_coeff ay1-oy9-ay2-oy7 mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff ay1-oy9-ay2-oy7 bb13 0.0000 2.0412 2.0128 """ """ dihedral_coeff ay1-oy9-ay2-oy7 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.7000 103.0000 """ if """ $(is_typelabel(dihedral,oy7-ay2-oy5-sy2)) """ then """ dihedral_coeff oy7-ay2-oy5-sy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy7-ay2-oy5-sy2 aat 0.0000 98.2000 127.2000 """ """ dihedral_coeff oy7-ay2-oy5-sy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 1.7304 """ """ dihedral_coeff oy7-ay2-oy5-sy2 mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff oy7-ay2-oy5-sy2 bb13 0.0000 2.0412 1.7304 """ """ dihedral_coeff oy7-ay2-oy5-sy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 98.2000 127.2000 """ if """ $(is_typelabel(dihedral,sy2-oy5-ay2-oy7)) """ then """ dihedral_coeff sy2-oy5-ay2-oy7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy2-oy5-ay2-oy7 aat 0.0000 98.2000 127.2000 """ """ dihedral_coeff sy2-oy5-ay2-oy7 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 1.7304 """ """ dihedral_coeff sy2-oy5-ay2-oy7 mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff sy2-oy5-ay2-oy7 bb13 0.0000 2.0412 1.7304 """ """ dihedral_coeff sy2-oy5-ay2-oy7 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 98.2000 127.2000 """ if """ $(is_typelabel(dihedral,oy8-ay2-oy5-sy2)) """ then """ dihedral_coeff oy8-ay2-oy5-sy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy8-ay2-oy5-sy2 aat 0.0000 78.4000 127.2000 """ """ dihedral_coeff oy8-ay2-oy5-sy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 1.7304 """ """ dihedral_coeff oy8-ay2-oy5-sy2 mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff oy8-ay2-oy5-sy2 bb13 0.0000 2.0234 1.7304 """ """ dihedral_coeff oy8-ay2-oy5-sy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78.4000 127.2000 """ if """ $(is_typelabel(dihedral,sy2-oy5-ay2-oy8)) """ then """ dihedral_coeff sy2-oy5-ay2-oy8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy2-oy5-ay2-oy8 aat 0.0000 78.4000 127.2000 """ """ dihedral_coeff sy2-oy5-ay2-oy8 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 1.7304 """ """ dihedral_coeff sy2-oy5-ay2-oy8 mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff sy2-oy5-ay2-oy8 bb13 0.0000 2.0234 1.7304 """ """ dihedral_coeff sy2-oy5-ay2-oy8 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78.4000 127.2000 """ if """ $(is_typelabel(dihedral,oy9-ay2-oy5-sy2)) """ then """ dihedral_coeff oy9-ay2-oy5-sy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy9-ay2-oy5-sy2 aat 0.0000 167.3000 127.2000 """ """ dihedral_coeff oy9-ay2-oy5-sy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 1.7304 """ """ dihedral_coeff oy9-ay2-oy5-sy2 mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff oy9-ay2-oy5-sy2 bb13 0.0000 2.0170 1.7304 """ """ dihedral_coeff oy9-ay2-oy5-sy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 167.3000 127.2000 """ if """ $(is_typelabel(dihedral,sy2-oy5-ay2-oy9)) """ then """ dihedral_coeff sy2-oy5-ay2-oy9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy2-oy5-ay2-oy9 aat 0.0000 167.3000 127.2000 """ """ dihedral_coeff sy2-oy5-ay2-oy9 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 1.7304 """ """ dihedral_coeff sy2-oy5-ay2-oy9 mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff sy2-oy5-ay2-oy9 bb13 0.0000 2.0170 1.7304 """ """ dihedral_coeff sy2-oy5-ay2-oy9 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 167.3000 127.2000 """ if """ $(is_typelabel(dihedral,oy4-ay2-oy5-sy2)) """ then """ dihedral_coeff oy4-ay2-oy5-sy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy4-ay2-oy5-sy2 aat 0.0000 92.9000 127.2000 """ """ dihedral_coeff oy4-ay2-oy5-sy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 1.7304 """ """ dihedral_coeff oy4-ay2-oy5-sy2 mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff oy4-ay2-oy5-sy2 bb13 0.0000 2.0212 1.7304 """ """ dihedral_coeff oy4-ay2-oy5-sy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.9000 127.2000 """ if """ $(is_typelabel(dihedral,sy2-oy5-ay2-oy4)) """ then """ dihedral_coeff sy2-oy5-ay2-oy4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy2-oy5-ay2-oy4 aat 0.0000 92.9000 127.2000 """ """ dihedral_coeff sy2-oy5-ay2-oy4 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 1.7304 """ """ dihedral_coeff sy2-oy5-ay2-oy4 mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff sy2-oy5-ay2-oy4 bb13 0.0000 2.0212 1.7304 """ """ dihedral_coeff sy2-oy5-ay2-oy4 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.9000 127.2000 """ if """ $(is_typelabel(dihedral,oy6-ay2-oy5-sy2)) """ then """ dihedral_coeff oy6-ay2-oy5-sy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy6-ay2-oy5-sy2 aat 0.0000 92.9000 127.2000 """ """ dihedral_coeff oy6-ay2-oy5-sy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 1.7304 """ """ dihedral_coeff oy6-ay2-oy5-sy2 mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff oy6-ay2-oy5-sy2 bb13 0.0000 2.0128 1.7304 """ """ dihedral_coeff oy6-ay2-oy5-sy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.9000 127.2000 """ if """ $(is_typelabel(dihedral,sy2-oy5-ay2-oy6)) """ then """ dihedral_coeff sy2-oy5-ay2-oy6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy2-oy5-ay2-oy6 aat 0.0000 92.9000 127.2000 """ """ dihedral_coeff sy2-oy5-ay2-oy6 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 1.7304 """ """ dihedral_coeff sy2-oy5-ay2-oy6 mbt 0.0000 0.0000 0.0000 2.0433 """ """ dihedral_coeff sy2-oy5-ay2-oy6 bb13 0.0000 2.0128 1.7304 """ """ dihedral_coeff sy2-oy5-ay2-oy6 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.9000 127.2000 """ if """ $(is_typelabel(dihedral,oy7-ay2-oy4-sy1)) """ then """ dihedral_coeff oy7-ay2-oy4-sy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy7-ay2-oy4-sy1 aat 0.0000 78.4000 123.7000 """ """ dihedral_coeff oy7-ay2-oy4-sy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 1.7315 """ """ dihedral_coeff oy7-ay2-oy4-sy1 mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff oy7-ay2-oy4-sy1 bb13 0.0000 2.0412 1.7315 """ """ dihedral_coeff oy7-ay2-oy4-sy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78.4000 123.7000 """ if """ $(is_typelabel(dihedral,sy1-oy4-ay2-oy7)) """ then """ dihedral_coeff sy1-oy4-ay2-oy7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy1-oy4-ay2-oy7 aat 0.0000 78.4000 123.7000 """ """ dihedral_coeff sy1-oy4-ay2-oy7 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 1.7315 """ """ dihedral_coeff sy1-oy4-ay2-oy7 mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff sy1-oy4-ay2-oy7 bb13 0.0000 2.0412 1.7315 """ """ dihedral_coeff sy1-oy4-ay2-oy7 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78.4000 123.7000 """ if """ $(is_typelabel(dihedral,oy8-ay2-oy4-sy1)) """ then """ dihedral_coeff oy8-ay2-oy4-sy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy8-ay2-oy4-sy1 aat 0.0000 166.7000 123.7000 """ """ dihedral_coeff oy8-ay2-oy4-sy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 1.7315 """ """ dihedral_coeff oy8-ay2-oy4-sy1 mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff oy8-ay2-oy4-sy1 bb13 0.0000 2.0234 1.7315 """ """ dihedral_coeff oy8-ay2-oy4-sy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 166.7000 123.7000 """ if """ $(is_typelabel(dihedral,sy1-oy4-ay2-oy8)) """ then """ dihedral_coeff sy1-oy4-ay2-oy8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy1-oy4-ay2-oy8 aat 0.0000 166.7000 123.7000 """ """ dihedral_coeff sy1-oy4-ay2-oy8 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 1.7315 """ """ dihedral_coeff sy1-oy4-ay2-oy8 mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff sy1-oy4-ay2-oy8 bb13 0.0000 2.0234 1.7315 """ """ dihedral_coeff sy1-oy4-ay2-oy8 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 166.7000 123.7000 """ if """ $(is_typelabel(dihedral,oy9-ay2-oy4-sy1)) """ then """ dihedral_coeff oy9-ay2-oy4-sy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy9-ay2-oy4-sy1 aat 0.0000 95.6000 123.7000 """ """ dihedral_coeff oy9-ay2-oy4-sy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 1.7315 """ """ dihedral_coeff oy9-ay2-oy4-sy1 mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff oy9-ay2-oy4-sy1 bb13 0.0000 2.0170 1.7315 """ """ dihedral_coeff oy9-ay2-oy4-sy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.6000 123.7000 """ if """ $(is_typelabel(dihedral,sy1-oy4-ay2-oy9)) """ then """ dihedral_coeff sy1-oy4-ay2-oy9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy1-oy4-ay2-oy9 aat 0.0000 95.6000 123.7000 """ """ dihedral_coeff sy1-oy4-ay2-oy9 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 1.7315 """ """ dihedral_coeff sy1-oy4-ay2-oy9 mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff sy1-oy4-ay2-oy9 bb13 0.0000 2.0170 1.7315 """ """ dihedral_coeff sy1-oy4-ay2-oy9 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.6000 123.7000 """ if """ $(is_typelabel(dihedral,oy5-ay2-oy4-sy1)) """ then """ dihedral_coeff oy5-ay2-oy4-sy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy5-ay2-oy4-sy1 aat 0.0000 92.9000 123.7000 """ """ dihedral_coeff oy5-ay2-oy4-sy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 1.7315 """ """ dihedral_coeff oy5-ay2-oy4-sy1 mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff oy5-ay2-oy4-sy1 bb13 0.0000 2.0433 1.7315 """ """ dihedral_coeff oy5-ay2-oy4-sy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.9000 123.7000 """ if """ $(is_typelabel(dihedral,sy1-oy4-ay2-oy5)) """ then """ dihedral_coeff sy1-oy4-ay2-oy5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy1-oy4-ay2-oy5 aat 0.0000 92.9000 123.7000 """ """ dihedral_coeff sy1-oy4-ay2-oy5 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 1.7315 """ """ dihedral_coeff sy1-oy4-ay2-oy5 mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff sy1-oy4-ay2-oy5 bb13 0.0000 2.0433 1.7315 """ """ dihedral_coeff sy1-oy4-ay2-oy5 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.9000 123.7000 """ if """ $(is_typelabel(dihedral,oy6-ay2-oy4-sy1)) """ then """ dihedral_coeff oy6-ay2-oy4-sy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy6-ay2-oy4-sy1 aat 0.0000 94.7000 123.7000 """ """ dihedral_coeff oy6-ay2-oy4-sy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 1.7315 """ """ dihedral_coeff oy6-ay2-oy4-sy1 mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff oy6-ay2-oy4-sy1 bb13 0.0000 2.0128 1.7315 """ """ dihedral_coeff oy6-ay2-oy4-sy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94.7000 123.7000 """ if """ $(is_typelabel(dihedral,sy1-oy4-ay2-oy6)) """ then """ dihedral_coeff sy1-oy4-ay2-oy6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy1-oy4-ay2-oy6 aat 0.0000 94.7000 123.7000 """ """ dihedral_coeff sy1-oy4-ay2-oy6 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 1.7315 """ """ dihedral_coeff sy1-oy4-ay2-oy6 mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff sy1-oy4-ay2-oy6 bb13 0.0000 2.0128 1.7315 """ """ dihedral_coeff sy1-oy4-ay2-oy6 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94.7000 123.7000 """ if """ $(is_typelabel(dihedral,oy7-ay2-oy6-hoy)) """ then """ dihedral_coeff oy7-ay2-oy6-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy7-ay2-oy6-hoy aat 0.0000 167.1000 126.0000 """ """ dihedral_coeff oy7-ay2-oy6-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 0.9290 """ """ dihedral_coeff oy7-ay2-oy6-hoy mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff oy7-ay2-oy6-hoy bb13 0.0000 2.0412 0.9290 """ """ dihedral_coeff oy7-ay2-oy6-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 167.1000 126.0000 """ if """ $(is_typelabel(dihedral,hoy-oy6-ay2-oy7)) """ then """ dihedral_coeff hoy-oy6-ay2-oy7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oy6-ay2-oy7 aat 0.0000 167.1000 126.0000 """ """ dihedral_coeff hoy-oy6-ay2-oy7 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 0.9290 """ """ dihedral_coeff hoy-oy6-ay2-oy7 mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff hoy-oy6-ay2-oy7 bb13 0.0000 2.0412 0.9290 """ """ dihedral_coeff hoy-oy6-ay2-oy7 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 167.1000 126.0000 """ if """ $(is_typelabel(dihedral,oy7-ay2-oy6-ay1)) """ then """ dihedral_coeff oy7-ay2-oy6-ay1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy7-ay2-oy6-ay1 aat 0.0000 167.1000 103.0000 """ """ dihedral_coeff oy7-ay2-oy6-ay1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 2.0170 """ """ dihedral_coeff oy7-ay2-oy6-ay1 mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff oy7-ay2-oy6-ay1 bb13 0.0000 2.0412 2.0170 """ """ dihedral_coeff oy7-ay2-oy6-ay1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 167.1000 103.0000 """ if """ $(is_typelabel(dihedral,ay1-oy6-ay2-oy7)) """ then """ dihedral_coeff ay1-oy6-ay2-oy7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay1-oy6-ay2-oy7 aat 0.0000 167.1000 103.0000 """ """ dihedral_coeff ay1-oy6-ay2-oy7 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 2.0170 """ """ dihedral_coeff ay1-oy6-ay2-oy7 mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff ay1-oy6-ay2-oy7 bb13 0.0000 2.0412 2.0170 """ """ dihedral_coeff ay1-oy6-ay2-oy7 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 167.1000 103.0000 """ if """ $(is_typelabel(dihedral,oy8-ay2-oy6-hoy)) """ then """ dihedral_coeff oy8-ay2-oy6-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy8-ay2-oy6-hoy aat 0.0000 95.8000 126.0000 """ """ dihedral_coeff oy8-ay2-oy6-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 0.9290 """ """ dihedral_coeff oy8-ay2-oy6-hoy mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff oy8-ay2-oy6-hoy bb13 0.0000 2.0234 0.9290 """ """ dihedral_coeff oy8-ay2-oy6-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.8000 126.0000 """ if """ $(is_typelabel(dihedral,hoy-oy6-ay2-oy8)) """ then """ dihedral_coeff hoy-oy6-ay2-oy8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oy6-ay2-oy8 aat 0.0000 95.8000 126.0000 """ """ dihedral_coeff hoy-oy6-ay2-oy8 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 0.9290 """ """ dihedral_coeff hoy-oy6-ay2-oy8 mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff hoy-oy6-ay2-oy8 bb13 0.0000 2.0234 0.9290 """ """ dihedral_coeff hoy-oy6-ay2-oy8 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.8000 126.0000 """ if """ $(is_typelabel(dihedral,oy9-ay2-oy6-hoy)) """ then """ dihedral_coeff oy9-ay2-oy6-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy9-ay2-oy6-hoy aat 0.0000 77.0000 126.0000 """ """ dihedral_coeff oy9-ay2-oy6-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 0.9290 """ """ dihedral_coeff oy9-ay2-oy6-hoy mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff oy9-ay2-oy6-hoy bb13 0.0000 2.0170 0.9290 """ """ dihedral_coeff oy9-ay2-oy6-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 77.0000 126.0000 """ if """ $(is_typelabel(dihedral,hoy-oy6-ay2-oy9)) """ then """ dihedral_coeff hoy-oy6-ay2-oy9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oy6-ay2-oy9 aat 0.0000 77.0000 126.0000 """ """ dihedral_coeff hoy-oy6-ay2-oy9 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 0.9290 """ """ dihedral_coeff hoy-oy6-ay2-oy9 mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff hoy-oy6-ay2-oy9 bb13 0.0000 2.0170 0.9290 """ """ dihedral_coeff hoy-oy6-ay2-oy9 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 77.0000 126.0000 """ if """ $(is_typelabel(dihedral,oy5-ay2-oy6-hoy)) """ then """ dihedral_coeff oy5-ay2-oy6-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy5-ay2-oy6-hoy aat 0.0000 92.9000 126.0000 """ """ dihedral_coeff oy5-ay2-oy6-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 0.9290 """ """ dihedral_coeff oy5-ay2-oy6-hoy mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff oy5-ay2-oy6-hoy bb13 0.0000 2.0433 0.9290 """ """ dihedral_coeff oy5-ay2-oy6-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.9000 126.0000 """ if """ $(is_typelabel(dihedral,hoy-oy6-ay2-oy5)) """ then """ dihedral_coeff hoy-oy6-ay2-oy5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oy6-ay2-oy5 aat 0.0000 92.9000 126.0000 """ """ dihedral_coeff hoy-oy6-ay2-oy5 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 0.9290 """ """ dihedral_coeff hoy-oy6-ay2-oy5 mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff hoy-oy6-ay2-oy5 bb13 0.0000 2.0433 0.9290 """ """ dihedral_coeff hoy-oy6-ay2-oy5 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.9000 126.0000 """ if """ $(is_typelabel(dihedral,oy4-ay2-oy6-hoy)) """ then """ dihedral_coeff oy4-ay2-oy6-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy4-ay2-oy6-hoy aat 0.0000 94.7000 126.0000 """ """ dihedral_coeff oy4-ay2-oy6-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 0.9290 """ """ dihedral_coeff oy4-ay2-oy6-hoy mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff oy4-ay2-oy6-hoy bb13 0.0000 2.0212 0.9290 """ """ dihedral_coeff oy4-ay2-oy6-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94.7000 126.0000 """ if """ $(is_typelabel(dihedral,hoy-oy6-ay2-oy4)) """ then """ dihedral_coeff hoy-oy6-ay2-oy4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oy6-ay2-oy4 aat 0.0000 94.7000 126.0000 """ """ dihedral_coeff hoy-oy6-ay2-oy4 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 0.9290 """ """ dihedral_coeff hoy-oy6-ay2-oy4 mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff hoy-oy6-ay2-oy4 bb13 0.0000 2.0212 0.9290 """ """ dihedral_coeff hoy-oy6-ay2-oy4 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94.7000 126.0000 """ if """ $(is_typelabel(dihedral,oy4-ay2-oy6-ay1)) """ then """ dihedral_coeff oy4-ay2-oy6-ay1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy4-ay2-oy6-ay1 aat 0.0000 94.7000 103.0000 """ """ dihedral_coeff oy4-ay2-oy6-ay1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 2.0170 """ """ dihedral_coeff oy4-ay2-oy6-ay1 mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff oy4-ay2-oy6-ay1 bb13 0.0000 2.0212 2.0170 """ """ dihedral_coeff oy4-ay2-oy6-ay1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94.7000 103.0000 """ if """ $(is_typelabel(dihedral,ay1-oy6-ay2-oy4)) """ then """ dihedral_coeff ay1-oy6-ay2-oy4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay1-oy6-ay2-oy4 aat 0.0000 94.7000 103.0000 """ """ dihedral_coeff ay1-oy6-ay2-oy4 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 2.0170 """ """ dihedral_coeff ay1-oy6-ay2-oy4 mbt 0.0000 0.0000 0.0000 2.0128 """ """ dihedral_coeff ay1-oy6-ay2-oy4 bb13 0.0000 2.0212 2.0170 """ """ dihedral_coeff ay1-oy6-ay2-oy4 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94.7000 103.0000 """ if """ $(is_typelabel(dihedral,oy2-sy1-oy4-ay1)) """ then """ dihedral_coeff oy2-sy1-oy4-ay1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy2-sy1-oy4-ay1 aat 0.0000 112.5000 127.5000 """ """ dihedral_coeff oy2-sy1-oy4-ay1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7167 2.0412 """ """ dihedral_coeff oy2-sy1-oy4-ay1 mbt 0.0000 0.0000 0.0000 1.7315 """ """ dihedral_coeff oy2-sy1-oy4-ay1 bb13 0.0000 1.7167 2.0412 """ """ dihedral_coeff oy2-sy1-oy4-ay1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 112.5000 127.5000 """ if """ $(is_typelabel(dihedral,ay1-oy4-sy1-oy2)) """ then """ dihedral_coeff ay1-oy4-sy1-oy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay1-oy4-sy1-oy2 aat 0.0000 112.5000 127.5000 """ """ dihedral_coeff ay1-oy4-sy1-oy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7167 2.0412 """ """ dihedral_coeff ay1-oy4-sy1-oy2 mbt 0.0000 0.0000 0.0000 1.7315 """ """ dihedral_coeff ay1-oy4-sy1-oy2 bb13 0.0000 1.7167 2.0412 """ """ dihedral_coeff ay1-oy4-sy1-oy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 112.5000 127.5000 """ if """ $(is_typelabel(dihedral,oy3-sy1-oy4-ay1)) """ then """ dihedral_coeff oy3-sy1-oy4-ay1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy3-sy1-oy4-ay1 aat 0.0000 110.3000 127.5000 """ """ dihedral_coeff oy3-sy1-oy4-ay1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7430 2.0412 """ """ dihedral_coeff oy3-sy1-oy4-ay1 mbt 0.0000 0.0000 0.0000 1.7315 """ """ dihedral_coeff oy3-sy1-oy4-ay1 bb13 0.0000 1.7430 2.0412 """ """ dihedral_coeff oy3-sy1-oy4-ay1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.3000 127.5000 """ if """ $(is_typelabel(dihedral,ay1-oy4-sy1-oy3)) """ then """ dihedral_coeff ay1-oy4-sy1-oy3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay1-oy4-sy1-oy3 aat 0.0000 110.3000 127.5000 """ """ dihedral_coeff ay1-oy4-sy1-oy3 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7430 2.0412 """ """ dihedral_coeff ay1-oy4-sy1-oy3 mbt 0.0000 0.0000 0.0000 1.7315 """ """ dihedral_coeff ay1-oy4-sy1-oy3 bb13 0.0000 1.7430 2.0412 """ """ dihedral_coeff ay1-oy4-sy1-oy3 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.3000 127.5000 """ if """ $(is_typelabel(dihedral,oc24-sy1-oy4-ay1)) """ then """ dihedral_coeff oc24-sy1-oy4-ay1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc24-sy1-oy4-ay1 aat 0.0000 109.5000 127.5000 """ """ dihedral_coeff oc24-sy1-oy4-ay1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6800 2.0412 """ """ dihedral_coeff oc24-sy1-oy4-ay1 mbt 0.0000 0.0000 0.0000 1.7315 """ """ dihedral_coeff oc24-sy1-oy4-ay1 bb13 0.0000 1.6800 2.0412 """ """ dihedral_coeff oc24-sy1-oy4-ay1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 127.5000 """ if """ $(is_typelabel(dihedral,ay1-oy4-sy1-oc24)) """ then """ dihedral_coeff ay1-oy4-sy1-oc24 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay1-oy4-sy1-oc24 aat 0.0000 109.5000 127.5000 """ """ dihedral_coeff ay1-oy4-sy1-oc24 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6800 2.0412 """ """ dihedral_coeff ay1-oy4-sy1-oc24 mbt 0.0000 0.0000 0.0000 1.7315 """ """ dihedral_coeff ay1-oy4-sy1-oc24 bb13 0.0000 1.6800 2.0412 """ """ dihedral_coeff ay1-oy4-sy1-oc24 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 127.5000 """ if """ $(is_typelabel(dihedral,oy4-sy1-oy2-sy2)) """ then """ dihedral_coeff oy4-sy1-oy2-sy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy4-sy1-oy2-sy2 aat 0.0000 112.5000 139.9000 """ """ dihedral_coeff oy4-sy1-oy2-sy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7315 1.7230 """ """ dihedral_coeff oy4-sy1-oy2-sy2 mbt 0.0000 0.0000 0.0000 1.7167 """ """ dihedral_coeff oy4-sy1-oy2-sy2 bb13 0.0000 1.7315 1.7230 """ """ dihedral_coeff oy4-sy1-oy2-sy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 112.5000 139.9000 """ if """ $(is_typelabel(dihedral,sy2-oy2-sy1-oy4)) """ then """ dihedral_coeff sy2-oy2-sy1-oy4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy2-oy2-sy1-oy4 aat 0.0000 112.5000 139.9000 """ """ dihedral_coeff sy2-oy2-sy1-oy4 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7315 1.7230 """ """ dihedral_coeff sy2-oy2-sy1-oy4 mbt 0.0000 0.0000 0.0000 1.7167 """ """ dihedral_coeff sy2-oy2-sy1-oy4 bb13 0.0000 1.7315 1.7230 """ """ dihedral_coeff sy2-oy2-sy1-oy4 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 112.5000 139.9000 """ if """ $(is_typelabel(dihedral,oy3-sy1-oy2-sy2)) """ then """ dihedral_coeff oy3-sy1-oy2-sy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy3-sy1-oy2-sy2 aat 0.0000 106.7000 139.9000 """ """ dihedral_coeff oy3-sy1-oy2-sy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7430 1.7230 """ """ dihedral_coeff oy3-sy1-oy2-sy2 mbt 0.0000 0.0000 0.0000 1.7167 """ """ dihedral_coeff oy3-sy1-oy2-sy2 bb13 0.0000 1.7430 1.7230 """ """ dihedral_coeff oy3-sy1-oy2-sy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 106.7000 139.9000 """ if """ $(is_typelabel(dihedral,sy2-oy2-sy1-oy3)) """ then """ dihedral_coeff sy2-oy2-sy1-oy3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy2-oy2-sy1-oy3 aat 0.0000 106.7000 139.9000 """ """ dihedral_coeff sy2-oy2-sy1-oy3 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7430 1.7230 """ """ dihedral_coeff sy2-oy2-sy1-oy3 mbt 0.0000 0.0000 0.0000 1.7167 """ """ dihedral_coeff sy2-oy2-sy1-oy3 bb13 0.0000 1.7430 1.7230 """ """ dihedral_coeff sy2-oy2-sy1-oy3 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 106.7000 139.9000 """ if """ $(is_typelabel(dihedral,oc24-sy1-oy2-sy2)) """ then """ dihedral_coeff oc24-sy1-oy2-sy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc24-sy1-oy2-sy2 aat 0.0000 109.5000 139.9000 """ """ dihedral_coeff oc24-sy1-oy2-sy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6800 1.7230 """ """ dihedral_coeff oc24-sy1-oy2-sy2 mbt 0.0000 0.0000 0.0000 1.7167 """ """ dihedral_coeff oc24-sy1-oy2-sy2 bb13 0.0000 1.6800 1.7230 """ """ dihedral_coeff oc24-sy1-oy2-sy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 139.9000 """ if """ $(is_typelabel(dihedral,sy2-oy2-sy1-oc24)) """ then """ dihedral_coeff sy2-oy2-sy1-oc24 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy2-oy2-sy1-oc24 aat 0.0000 109.5000 139.9000 """ """ dihedral_coeff sy2-oy2-sy1-oc24 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6800 1.7230 """ """ dihedral_coeff sy2-oy2-sy1-oc24 mbt 0.0000 0.0000 0.0000 1.7167 """ """ dihedral_coeff sy2-oy2-sy1-oc24 bb13 0.0000 1.6800 1.7230 """ """ dihedral_coeff sy2-oy2-sy1-oc24 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 139.9000 """ if """ $(is_typelabel(dihedral,oy4-sy1-oy3-sy2)) """ then """ dihedral_coeff oy4-sy1-oy3-sy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy4-sy1-oy3-sy2 aat 0.0000 110.3000 128.2000 """ """ dihedral_coeff oy4-sy1-oy3-sy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7315 1.7230 """ """ dihedral_coeff oy4-sy1-oy3-sy2 mbt 0.0000 0.0000 0.0000 1.7430 """ """ dihedral_coeff oy4-sy1-oy3-sy2 bb13 0.0000 1.7315 1.7230 """ """ dihedral_coeff oy4-sy1-oy3-sy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.3000 128.2000 """ if """ $(is_typelabel(dihedral,sy2-oy3-sy1-oy4)) """ then """ dihedral_coeff sy2-oy3-sy1-oy4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy2-oy3-sy1-oy4 aat 0.0000 110.3000 128.2000 """ """ dihedral_coeff sy2-oy3-sy1-oy4 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7315 1.7230 """ """ dihedral_coeff sy2-oy3-sy1-oy4 mbt 0.0000 0.0000 0.0000 1.7430 """ """ dihedral_coeff sy2-oy3-sy1-oy4 bb13 0.0000 1.7315 1.7230 """ """ dihedral_coeff sy2-oy3-sy1-oy4 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.3000 128.2000 """ if """ $(is_typelabel(dihedral,oy4-sy1-oc24-hoy)) """ then """ dihedral_coeff oy4-sy1-oc24-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy4-sy1-oc24-hoy aat 0.0000 109.5000 115.0000 """ """ dihedral_coeff oy4-sy1-oc24-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7315 0.9450 """ """ dihedral_coeff oy4-sy1-oc24-hoy mbt 0.0000 0.0000 0.0000 1.6800 """ """ dihedral_coeff oy4-sy1-oc24-hoy bb13 0.0000 1.7315 0.9450 """ """ dihedral_coeff oy4-sy1-oc24-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 115.0000 """ if """ $(is_typelabel(dihedral,hoy-oc24-sy1-oy4)) """ then """ dihedral_coeff hoy-oc24-sy1-oy4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oc24-sy1-oy4 aat 0.0000 109.5000 115.0000 """ """ dihedral_coeff hoy-oc24-sy1-oy4 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7315 0.9450 """ """ dihedral_coeff hoy-oc24-sy1-oy4 mbt 0.0000 0.0000 0.0000 1.6800 """ """ dihedral_coeff hoy-oc24-sy1-oy4 bb13 0.0000 1.7315 0.9450 """ """ dihedral_coeff hoy-oc24-sy1-oy4 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 115.0000 """ if """ $(is_typelabel(dihedral,oy2-sy1-oc24-hoy)) """ then """ dihedral_coeff oy2-sy1-oc24-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy2-sy1-oc24-hoy aat 0.0000 109.5000 115.0000 """ """ dihedral_coeff oy2-sy1-oc24-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7167 0.9450 """ """ dihedral_coeff oy2-sy1-oc24-hoy mbt 0.0000 0.0000 0.0000 1.6800 """ """ dihedral_coeff oy2-sy1-oc24-hoy bb13 0.0000 1.7167 0.9450 """ """ dihedral_coeff oy2-sy1-oc24-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 115.0000 """ if """ $(is_typelabel(dihedral,hoy-oc24-sy1-oy2)) """ then """ dihedral_coeff hoy-oc24-sy1-oy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oc24-sy1-oy2 aat 0.0000 109.5000 115.0000 """ """ dihedral_coeff hoy-oc24-sy1-oy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7167 0.9450 """ """ dihedral_coeff hoy-oc24-sy1-oy2 mbt 0.0000 0.0000 0.0000 1.6800 """ """ dihedral_coeff hoy-oc24-sy1-oy2 bb13 0.0000 1.7167 0.9450 """ """ dihedral_coeff hoy-oc24-sy1-oy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 115.0000 """ if """ $(is_typelabel(dihedral,oy1-sy2-oy5-ay2)) """ then """ dihedral_coeff oy1-sy2-oy5-ay2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy1-sy2-oy5-ay2 aat 0.0000 110.2000 127.2000 """ """ dihedral_coeff oy1-sy2-oy5-ay2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7283 2.0433 """ """ dihedral_coeff oy1-sy2-oy5-ay2 mbt 0.0000 0.0000 0.0000 1.7304 """ """ dihedral_coeff oy1-sy2-oy5-ay2 bb13 0.0000 1.7283 2.0433 """ """ dihedral_coeff oy1-sy2-oy5-ay2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.2000 127.2000 """ if """ $(is_typelabel(dihedral,ay2-oy5-sy2-oy1)) """ then """ dihedral_coeff ay2-oy5-sy2-oy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay2-oy5-sy2-oy1 aat 0.0000 110.2000 127.2000 """ """ dihedral_coeff ay2-oy5-sy2-oy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7283 2.0433 """ """ dihedral_coeff ay2-oy5-sy2-oy1 mbt 0.0000 0.0000 0.0000 1.7304 """ """ dihedral_coeff ay2-oy5-sy2-oy1 bb13 0.0000 1.7283 2.0433 """ """ dihedral_coeff ay2-oy5-sy2-oy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.2000 127.2000 """ if """ $(is_typelabel(dihedral,oy1-sy2-oy5-ay1)) """ then """ dihedral_coeff oy1-sy2-oy5-ay1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy1-sy2-oy5-ay1 aat 0.0000 110.2000 123.8000 """ """ dihedral_coeff oy1-sy2-oy5-ay1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7283 2.0234 """ """ dihedral_coeff oy1-sy2-oy5-ay1 mbt 0.0000 0.0000 0.0000 1.7304 """ """ dihedral_coeff oy1-sy2-oy5-ay1 bb13 0.0000 1.7283 2.0234 """ """ dihedral_coeff oy1-sy2-oy5-ay1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.2000 123.8000 """ if """ $(is_typelabel(dihedral,ay1-oy5-sy2-oy1)) """ then """ dihedral_coeff ay1-oy5-sy2-oy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay1-oy5-sy2-oy1 aat 0.0000 110.2000 123.8000 """ """ dihedral_coeff ay1-oy5-sy2-oy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7283 2.0234 """ """ dihedral_coeff ay1-oy5-sy2-oy1 mbt 0.0000 0.0000 0.0000 1.7304 """ """ dihedral_coeff ay1-oy5-sy2-oy1 bb13 0.0000 1.7283 2.0234 """ """ dihedral_coeff ay1-oy5-sy2-oy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.2000 123.8000 """ if """ $(is_typelabel(dihedral,oy3-sy2-oy5-ay2)) """ then """ dihedral_coeff oy3-sy2-oy5-ay2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy3-sy2-oy5-ay2 aat 0.0000 110.4000 127.2000 """ """ dihedral_coeff oy3-sy2-oy5-ay2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7230 2.0433 """ """ dihedral_coeff oy3-sy2-oy5-ay2 mbt 0.0000 0.0000 0.0000 1.7304 """ """ dihedral_coeff oy3-sy2-oy5-ay2 bb13 0.0000 1.7230 2.0433 """ """ dihedral_coeff oy3-sy2-oy5-ay2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.4000 127.2000 """ if """ $(is_typelabel(dihedral,ay2-oy5-sy2-oy3)) """ then """ dihedral_coeff ay2-oy5-sy2-oy3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay2-oy5-sy2-oy3 aat 0.0000 110.4000 127.2000 """ """ dihedral_coeff ay2-oy5-sy2-oy3 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7230 2.0433 """ """ dihedral_coeff ay2-oy5-sy2-oy3 mbt 0.0000 0.0000 0.0000 1.7304 """ """ dihedral_coeff ay2-oy5-sy2-oy3 bb13 0.0000 1.7230 2.0433 """ """ dihedral_coeff ay2-oy5-sy2-oy3 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.4000 127.2000 """ if """ $(is_typelabel(dihedral,oy3-sy2-oy5-ay1)) """ then """ dihedral_coeff oy3-sy2-oy5-ay1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy3-sy2-oy5-ay1 aat 0.0000 110.4000 123.8000 """ """ dihedral_coeff oy3-sy2-oy5-ay1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7230 2.0234 """ """ dihedral_coeff oy3-sy2-oy5-ay1 mbt 0.0000 0.0000 0.0000 1.7304 """ """ dihedral_coeff oy3-sy2-oy5-ay1 bb13 0.0000 1.7230 2.0234 """ """ dihedral_coeff oy3-sy2-oy5-ay1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.4000 123.8000 """ if """ $(is_typelabel(dihedral,ay1-oy5-sy2-oy3)) """ then """ dihedral_coeff ay1-oy5-sy2-oy3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay1-oy5-sy2-oy3 aat 0.0000 110.4000 123.8000 """ """ dihedral_coeff ay1-oy5-sy2-oy3 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7230 2.0234 """ """ dihedral_coeff ay1-oy5-sy2-oy3 mbt 0.0000 0.0000 0.0000 1.7304 """ """ dihedral_coeff ay1-oy5-sy2-oy3 bb13 0.0000 1.7230 2.0234 """ """ dihedral_coeff ay1-oy5-sy2-oy3 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.4000 123.8000 """ if """ $(is_typelabel(dihedral,oy2-sy2-oy5-ay2)) """ then """ dihedral_coeff oy2-sy2-oy5-ay2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy2-sy2-oy5-ay2 aat 0.0000 112.2000 127.2000 """ """ dihedral_coeff oy2-sy2-oy5-ay2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7230 2.0433 """ """ dihedral_coeff oy2-sy2-oy5-ay2 mbt 0.0000 0.0000 0.0000 1.7304 """ """ dihedral_coeff oy2-sy2-oy5-ay2 bb13 0.0000 1.7230 2.0433 """ """ dihedral_coeff oy2-sy2-oy5-ay2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 112.2000 127.2000 """ if """ $(is_typelabel(dihedral,ay2-oy5-sy2-oy2)) """ then """ dihedral_coeff ay2-oy5-sy2-oy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay2-oy5-sy2-oy2 aat 0.0000 112.2000 127.2000 """ """ dihedral_coeff ay2-oy5-sy2-oy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7230 2.0433 """ """ dihedral_coeff ay2-oy5-sy2-oy2 mbt 0.0000 0.0000 0.0000 1.7304 """ """ dihedral_coeff ay2-oy5-sy2-oy2 bb13 0.0000 1.7230 2.0433 """ """ dihedral_coeff ay2-oy5-sy2-oy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 112.2000 127.2000 """ if """ $(is_typelabel(dihedral,oy2-sy2-oy5-ay1)) """ then """ dihedral_coeff oy2-sy2-oy5-ay1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy2-sy2-oy5-ay1 aat 0.0000 112.2000 123.8000 """ """ dihedral_coeff oy2-sy2-oy5-ay1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7230 2.0234 """ """ dihedral_coeff oy2-sy2-oy5-ay1 mbt 0.0000 0.0000 0.0000 1.7304 """ """ dihedral_coeff oy2-sy2-oy5-ay1 bb13 0.0000 1.7230 2.0234 """ """ dihedral_coeff oy2-sy2-oy5-ay1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 112.2000 123.8000 """ if """ $(is_typelabel(dihedral,ay1-oy5-sy2-oy2)) """ then """ dihedral_coeff ay1-oy5-sy2-oy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay1-oy5-sy2-oy2 aat 0.0000 112.2000 123.8000 """ """ dihedral_coeff ay1-oy5-sy2-oy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7230 2.0234 """ """ dihedral_coeff ay1-oy5-sy2-oy2 mbt 0.0000 0.0000 0.0000 1.7304 """ """ dihedral_coeff ay1-oy5-sy2-oy2 bb13 0.0000 1.7230 2.0234 """ """ dihedral_coeff ay1-oy5-sy2-oy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 112.2000 123.8000 """ if """ $(is_typelabel(dihedral,oy5-sy2-oy1-sy1)) """ then """ dihedral_coeff oy5-sy2-oy1-sy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy5-sy2-oy1-sy1 aat 0.0000 110.2000 128.8000 """ """ dihedral_coeff oy5-sy2-oy1-sy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7304 1.7262 """ """ dihedral_coeff oy5-sy2-oy1-sy1 mbt 0.0000 0.0000 0.0000 1.7283 """ """ dihedral_coeff oy5-sy2-oy1-sy1 bb13 0.0000 1.7304 1.7262 """ """ dihedral_coeff oy5-sy2-oy1-sy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.2000 128.8000 """ if """ $(is_typelabel(dihedral,sy1-oy1-sy2-oy5)) """ then """ dihedral_coeff sy1-oy1-sy2-oy5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy1-oy1-sy2-oy5 aat 0.0000 110.2000 128.8000 """ """ dihedral_coeff sy1-oy1-sy2-oy5 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7304 1.7262 """ """ dihedral_coeff sy1-oy1-sy2-oy5 mbt 0.0000 0.0000 0.0000 1.7283 """ """ dihedral_coeff sy1-oy1-sy2-oy5 bb13 0.0000 1.7304 1.7262 """ """ dihedral_coeff sy1-oy1-sy2-oy5 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.2000 128.8000 """ if """ $(is_typelabel(dihedral,oy2-sy2-oy1-sy1)) """ then """ dihedral_coeff oy2-sy2-oy1-sy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy2-sy2-oy1-sy1 aat 0.0000 107.0000 128.8000 """ """ dihedral_coeff oy2-sy2-oy1-sy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7230 1.7262 """ """ dihedral_coeff oy2-sy2-oy1-sy1 mbt 0.0000 0.0000 0.0000 1.7283 """ """ dihedral_coeff oy2-sy2-oy1-sy1 bb13 0.0000 1.7230 1.7262 """ """ dihedral_coeff oy2-sy2-oy1-sy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 107.0000 128.8000 """ if """ $(is_typelabel(dihedral,sy1-oy1-sy2-oy2)) """ then """ dihedral_coeff sy1-oy1-sy2-oy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy1-oy1-sy2-oy2 aat 0.0000 107.0000 128.8000 """ """ dihedral_coeff sy1-oy1-sy2-oy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7230 1.7262 """ """ dihedral_coeff sy1-oy1-sy2-oy2 mbt 0.0000 0.0000 0.0000 1.7283 """ """ dihedral_coeff sy1-oy1-sy2-oy2 bb13 0.0000 1.7230 1.7262 """ """ dihedral_coeff sy1-oy1-sy2-oy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 107.0000 128.8000 """ if """ $(is_typelabel(dihedral,oy5-sy2-oy3-sy1)) """ then """ dihedral_coeff oy5-sy2-oy3-sy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy5-sy2-oy3-sy1 aat 0.0000 110.4000 128.2000 """ """ dihedral_coeff oy5-sy2-oy3-sy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7304 1.7430 """ """ dihedral_coeff oy5-sy2-oy3-sy1 mbt 0.0000 0.0000 0.0000 1.7230 """ """ dihedral_coeff oy5-sy2-oy3-sy1 bb13 0.0000 1.7304 1.7430 """ """ dihedral_coeff oy5-sy2-oy3-sy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.4000 128.2000 """ if """ $(is_typelabel(dihedral,sy1-oy3-sy2-oy5)) """ then """ dihedral_coeff sy1-oy3-sy2-oy5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy1-oy3-sy2-oy5 aat 0.0000 110.4000 128.2000 """ """ dihedral_coeff sy1-oy3-sy2-oy5 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7304 1.7430 """ """ dihedral_coeff sy1-oy3-sy2-oy5 mbt 0.0000 0.0000 0.0000 1.7230 """ """ dihedral_coeff sy1-oy3-sy2-oy5 bb13 0.0000 1.7304 1.7430 """ """ dihedral_coeff sy1-oy3-sy2-oy5 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.4000 128.2000 """ if """ $(is_typelabel(dihedral,oy2-sy2-oy3-sy1)) """ then """ dihedral_coeff oy2-sy2-oy3-sy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy2-sy2-oy3-sy1 aat 0.0000 109.6000 128.2000 """ """ dihedral_coeff oy2-sy2-oy3-sy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7230 1.7430 """ """ dihedral_coeff oy2-sy2-oy3-sy1 mbt 0.0000 0.0000 0.0000 1.7230 """ """ dihedral_coeff oy2-sy2-oy3-sy1 bb13 0.0000 1.7230 1.7430 """ """ dihedral_coeff oy2-sy2-oy3-sy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.6000 128.2000 """ if """ $(is_typelabel(dihedral,sy1-oy3-sy2-oy2)) """ then """ dihedral_coeff sy1-oy3-sy2-oy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy1-oy3-sy2-oy2 aat 0.0000 109.6000 128.2000 """ """ dihedral_coeff sy1-oy3-sy2-oy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7230 1.7430 """ """ dihedral_coeff sy1-oy3-sy2-oy2 mbt 0.0000 0.0000 0.0000 1.7230 """ """ dihedral_coeff sy1-oy3-sy2-oy2 bb13 0.0000 1.7230 1.7430 """ """ dihedral_coeff sy1-oy3-sy2-oy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.6000 128.2000 """ if """ $(is_typelabel(dihedral,oy5-sy2-oy2-sy1)) """ then """ dihedral_coeff oy5-sy2-oy2-sy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy5-sy2-oy2-sy1 aat 0.0000 112.2000 139.9000 """ """ dihedral_coeff oy5-sy2-oy2-sy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7304 1.7167 """ """ dihedral_coeff oy5-sy2-oy2-sy1 mbt 0.0000 0.0000 0.0000 1.7230 """ """ dihedral_coeff oy5-sy2-oy2-sy1 bb13 0.0000 1.7304 1.7167 """ """ dihedral_coeff oy5-sy2-oy2-sy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 112.2000 139.9000 """ if """ $(is_typelabel(dihedral,sy1-oy2-sy2-oy5)) """ then """ dihedral_coeff sy1-oy2-sy2-oy5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy1-oy2-sy2-oy5 aat 0.0000 112.2000 139.9000 """ """ dihedral_coeff sy1-oy2-sy2-oy5 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7304 1.7167 """ """ dihedral_coeff sy1-oy2-sy2-oy5 mbt 0.0000 0.0000 0.0000 1.7230 """ """ dihedral_coeff sy1-oy2-sy2-oy5 bb13 0.0000 1.7304 1.7167 """ """ dihedral_coeff sy1-oy2-sy2-oy5 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 112.2000 139.9000 """ if """ $(is_typelabel(dihedral,oy4-sy1-oy1-sy2)) """ then """ dihedral_coeff oy4-sy1-oy1-sy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy4-sy1-oy1-sy2 aat 0.0000 110.0000 128.8000 """ """ dihedral_coeff oy4-sy1-oy1-sy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7315 1.7283 """ """ dihedral_coeff oy4-sy1-oy1-sy2 mbt 0.0000 0.0000 0.0000 1.7262 """ """ dihedral_coeff oy4-sy1-oy1-sy2 bb13 0.0000 1.7315 1.7283 """ """ dihedral_coeff oy4-sy1-oy1-sy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.0000 128.8000 """ if """ $(is_typelabel(dihedral,sy2-oy1-sy1-oy4)) """ then """ dihedral_coeff sy2-oy1-sy1-oy4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy2-oy1-sy1-oy4 aat 0.0000 110.0000 128.8000 """ """ dihedral_coeff sy2-oy1-sy1-oy4 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7315 1.7283 """ """ dihedral_coeff sy2-oy1-sy1-oy4 mbt 0.0000 0.0000 0.0000 1.7262 """ """ dihedral_coeff sy2-oy1-sy1-oy4 bb13 0.0000 1.7315 1.7283 """ """ dihedral_coeff sy2-oy1-sy1-oy4 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.0000 128.8000 """ if """ $(is_typelabel(dihedral,oy6-ay1-oy5-sy2)) """ then """ dihedral_coeff oy6-ay1-oy5-sy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy6-ay1-oy5-sy2 aat 0.0000 94.8000 123.8000 """ """ dihedral_coeff oy6-ay1-oy5-sy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 1.7304 """ """ dihedral_coeff oy6-ay1-oy5-sy2 mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff oy6-ay1-oy5-sy2 bb13 0.0000 2.0170 1.7304 """ """ dihedral_coeff oy6-ay1-oy5-sy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94.8000 123.8000 """ if """ $(is_typelabel(dihedral,sy2-oy5-ay1-oy6)) """ then """ dihedral_coeff sy2-oy5-ay1-oy6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy2-oy5-ay1-oy6 aat 0.0000 94.8000 123.8000 """ """ dihedral_coeff sy2-oy5-ay1-oy6 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 1.7304 """ """ dihedral_coeff sy2-oy5-ay1-oy6 mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff sy2-oy5-ay1-oy6 bb13 0.0000 2.0170 1.7304 """ """ dihedral_coeff sy2-oy5-ay1-oy6 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94.8000 123.8000 """ if """ $(is_typelabel(dihedral,oy7-ay1-oy5-sy2)) """ then """ dihedral_coeff oy7-ay1-oy5-sy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy7-ay1-oy5-sy2 aat 0.0000 166.7000 123.8000 """ """ dihedral_coeff oy7-ay1-oy5-sy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 1.7304 """ """ dihedral_coeff oy7-ay1-oy5-sy2 mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff oy7-ay1-oy5-sy2 bb13 0.0000 2.0212 1.7304 """ """ dihedral_coeff oy7-ay1-oy5-sy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 166.7000 123.8000 """ if """ $(is_typelabel(dihedral,sy2-oy5-ay1-oy7)) """ then """ dihedral_coeff sy2-oy5-ay1-oy7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy2-oy5-ay1-oy7 aat 0.0000 166.7000 123.8000 """ """ dihedral_coeff sy2-oy5-ay1-oy7 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 1.7304 """ """ dihedral_coeff sy2-oy5-ay1-oy7 mbt 0.0000 0.0000 0.0000 2.0234 """ """ dihedral_coeff sy2-oy5-ay1-oy7 bb13 0.0000 2.0212 1.7304 """ """ dihedral_coeff sy2-oy5-ay1-oy7 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 166.7000 123.8000 """ if """ $(is_typelabel(dihedral,oy9-ay1-oy6-hoy)) """ then """ dihedral_coeff oy9-ay1-oy6-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy9-ay1-oy6-hoy aat 0.0000 77.0000 126.0000 """ """ dihedral_coeff oy9-ay1-oy6-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 0.9290 """ """ dihedral_coeff oy9-ay1-oy6-hoy mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff oy9-ay1-oy6-hoy bb13 0.0000 2.0128 0.9290 """ """ dihedral_coeff oy9-ay1-oy6-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 77.0000 126.0000 """ if """ $(is_typelabel(dihedral,hoy-oy6-ay1-oy9)) """ then """ dihedral_coeff hoy-oy6-ay1-oy9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oy6-ay1-oy9 aat 0.0000 77.0000 126.0000 """ """ dihedral_coeff hoy-oy6-ay1-oy9 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 0.9290 """ """ dihedral_coeff hoy-oy6-ay1-oy9 mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff hoy-oy6-ay1-oy9 bb13 0.0000 2.0128 0.9290 """ """ dihedral_coeff hoy-oy6-ay1-oy9 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 77.0000 126.0000 """ if """ $(is_typelabel(dihedral,oy5-ay1-oy6-hoy)) """ then """ dihedral_coeff oy5-ay1-oy6-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy5-ay1-oy6-hoy aat 0.0000 94.8000 126.0000 """ """ dihedral_coeff oy5-ay1-oy6-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 0.9290 """ """ dihedral_coeff oy5-ay1-oy6-hoy mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff oy5-ay1-oy6-hoy bb13 0.0000 2.0234 0.9290 """ """ dihedral_coeff oy5-ay1-oy6-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94.8000 126.0000 """ if """ $(is_typelabel(dihedral,hoy-oy6-ay1-oy5)) """ then """ dihedral_coeff hoy-oy6-ay1-oy5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oy6-ay1-oy5 aat 0.0000 94.8000 126.0000 """ """ dihedral_coeff hoy-oy6-ay1-oy5 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 0.9290 """ """ dihedral_coeff hoy-oy6-ay1-oy5 mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff hoy-oy6-ay1-oy5 bb13 0.0000 2.0234 0.9290 """ """ dihedral_coeff hoy-oy6-ay1-oy5 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94.8000 126.0000 """ if """ $(is_typelabel(dihedral,oy8-ay1-oy6-hoy)) """ then """ dihedral_coeff oy8-ay1-oy6-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy8-ay1-oy6-hoy aat 0.0000 167.3000 126.0000 """ """ dihedral_coeff oy8-ay1-oy6-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 0.9290 """ """ dihedral_coeff oy8-ay1-oy6-hoy mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff oy8-ay1-oy6-hoy bb13 0.0000 2.0433 0.9290 """ """ dihedral_coeff oy8-ay1-oy6-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 167.3000 126.0000 """ if """ $(is_typelabel(dihedral,hoy-oy6-ay1-oy8)) """ then """ dihedral_coeff hoy-oy6-ay1-oy8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oy6-ay1-oy8 aat 0.0000 167.3000 126.0000 """ """ dihedral_coeff hoy-oy6-ay1-oy8 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 0.9290 """ """ dihedral_coeff hoy-oy6-ay1-oy8 mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff hoy-oy6-ay1-oy8 bb13 0.0000 2.0433 0.9290 """ """ dihedral_coeff hoy-oy6-ay1-oy8 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 167.3000 126.0000 """ if """ $(is_typelabel(dihedral,oy4-ay1-oy6-hoy)) """ then """ dihedral_coeff oy4-ay1-oy6-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy4-ay1-oy6-hoy aat 0.0000 92.7000 126.0000 """ """ dihedral_coeff oy4-ay1-oy6-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 0.9290 """ """ dihedral_coeff oy4-ay1-oy6-hoy mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff oy4-ay1-oy6-hoy bb13 0.0000 2.0412 0.9290 """ """ dihedral_coeff oy4-ay1-oy6-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.7000 126.0000 """ if """ $(is_typelabel(dihedral,hoy-oy6-ay1-oy4)) """ then """ dihedral_coeff hoy-oy6-ay1-oy4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oy6-ay1-oy4 aat 0.0000 92.7000 126.0000 """ """ dihedral_coeff hoy-oy6-ay1-oy4 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0412 0.9290 """ """ dihedral_coeff hoy-oy6-ay1-oy4 mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff hoy-oy6-ay1-oy4 bb13 0.0000 2.0412 0.9290 """ """ dihedral_coeff hoy-oy6-ay1-oy4 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.7000 126.0000 """ if """ $(is_typelabel(dihedral,oy7-ay1-oy6-hoy)) """ then """ dihedral_coeff oy7-ay1-oy6-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy7-ay1-oy6-hoy aat 0.0000 95.6000 126.0000 """ """ dihedral_coeff oy7-ay1-oy6-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 0.9290 """ """ dihedral_coeff oy7-ay1-oy6-hoy mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff oy7-ay1-oy6-hoy bb13 0.0000 2.0212 0.9290 """ """ dihedral_coeff oy7-ay1-oy6-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.6000 126.0000 """ if """ $(is_typelabel(dihedral,hoy-oy6-ay1-oy7)) """ then """ dihedral_coeff hoy-oy6-ay1-oy7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oy6-ay1-oy7 aat 0.0000 95.6000 126.0000 """ """ dihedral_coeff hoy-oy6-ay1-oy7 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 0.9290 """ """ dihedral_coeff hoy-oy6-ay1-oy7 mbt 0.0000 0.0000 0.0000 2.0170 """ """ dihedral_coeff hoy-oy6-ay1-oy7 bb13 0.0000 2.0212 0.9290 """ """ dihedral_coeff hoy-oy6-ay1-oy7 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.6000 126.0000 """ if """ $(is_typelabel(dihedral,oy9-ay1-oy4-ay2)) """ then """ dihedral_coeff oy9-ay1-oy4-ay2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy9-ay1-oy4-ay2 aat 0.0000 167.1000 101.6000 """ """ dihedral_coeff oy9-ay1-oy4-ay2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 2.0212 """ """ dihedral_coeff oy9-ay1-oy4-ay2 mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff oy9-ay1-oy4-ay2 bb13 0.0000 2.0128 2.0212 """ """ dihedral_coeff oy9-ay1-oy4-ay2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 167.1000 101.6000 """ if """ $(is_typelabel(dihedral,ay2-oy4-ay1-oy9)) """ then """ dihedral_coeff ay2-oy4-ay1-oy9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay2-oy4-ay1-oy9 aat 0.0000 167.1000 101.6000 """ """ dihedral_coeff ay2-oy4-ay1-oy9 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 2.0212 """ """ dihedral_coeff ay2-oy4-ay1-oy9 mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff ay2-oy4-ay1-oy9 bb13 0.0000 2.0128 2.0212 """ """ dihedral_coeff ay2-oy4-ay1-oy9 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 167.1000 101.6000 """ if """ $(is_typelabel(dihedral,oy5-ay1-oy4-ay2)) """ then """ dihedral_coeff oy5-ay1-oy4-ay2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy5-ay1-oy4-ay2 aat 0.0000 92.8000 101.6000 """ """ dihedral_coeff oy5-ay1-oy4-ay2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 2.0212 """ """ dihedral_coeff oy5-ay1-oy4-ay2 mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff oy5-ay1-oy4-ay2 bb13 0.0000 2.0234 2.0212 """ """ dihedral_coeff oy5-ay1-oy4-ay2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.8000 101.6000 """ if """ $(is_typelabel(dihedral,ay2-oy4-ay1-oy5)) """ then """ dihedral_coeff ay2-oy4-ay1-oy5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay2-oy4-ay1-oy5 aat 0.0000 92.8000 101.6000 """ """ dihedral_coeff ay2-oy4-ay1-oy5 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0234 2.0212 """ """ dihedral_coeff ay2-oy4-ay1-oy5 mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff ay2-oy4-ay1-oy5 bb13 0.0000 2.0234 2.0212 """ """ dihedral_coeff ay2-oy4-ay1-oy5 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.8000 101.6000 """ if """ $(is_typelabel(dihedral,oy6-ay1-oy4-ay2)) """ then """ dihedral_coeff oy6-ay1-oy4-ay2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy6-ay1-oy4-ay2 aat 0.0000 92.7000 101.6000 """ """ dihedral_coeff oy6-ay1-oy4-ay2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 2.0212 """ """ dihedral_coeff oy6-ay1-oy4-ay2 mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff oy6-ay1-oy4-ay2 bb13 0.0000 2.0170 2.0212 """ """ dihedral_coeff oy6-ay1-oy4-ay2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.7000 101.6000 """ if """ $(is_typelabel(dihedral,ay2-oy4-ay1-oy6)) """ then """ dihedral_coeff ay2-oy4-ay1-oy6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay2-oy4-ay1-oy6 aat 0.0000 92.7000 101.6000 """ """ dihedral_coeff ay2-oy4-ay1-oy6 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 2.0212 """ """ dihedral_coeff ay2-oy4-ay1-oy6 mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff ay2-oy4-ay1-oy6 bb13 0.0000 2.0170 2.0212 """ """ dihedral_coeff ay2-oy4-ay1-oy6 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.7000 101.6000 """ if """ $(is_typelabel(dihedral,oy6-ay1-oy4-sy1)) """ then """ dihedral_coeff oy6-ay1-oy4-sy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy6-ay1-oy4-sy1 aat 0.0000 92.7000 127.5000 """ """ dihedral_coeff oy6-ay1-oy4-sy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 1.7315 """ """ dihedral_coeff oy6-ay1-oy4-sy1 mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff oy6-ay1-oy4-sy1 bb13 0.0000 2.0170 1.7315 """ """ dihedral_coeff oy6-ay1-oy4-sy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.7000 127.5000 """ if """ $(is_typelabel(dihedral,sy1-oy4-ay1-oy6)) """ then """ dihedral_coeff sy1-oy4-ay1-oy6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy1-oy4-ay1-oy6 aat 0.0000 92.7000 127.5000 """ """ dihedral_coeff sy1-oy4-ay1-oy6 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0170 1.7315 """ """ dihedral_coeff sy1-oy4-ay1-oy6 mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff sy1-oy4-ay1-oy6 bb13 0.0000 2.0170 1.7315 """ """ dihedral_coeff sy1-oy4-ay1-oy6 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92.7000 127.5000 """ if """ $(is_typelabel(dihedral,oy8-ay1-oy4-ay2)) """ then """ dihedral_coeff oy8-ay1-oy4-ay2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy8-ay1-oy4-ay2 aat 0.0000 98.2000 101.6000 """ """ dihedral_coeff oy8-ay1-oy4-ay2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 2.0212 """ """ dihedral_coeff oy8-ay1-oy4-ay2 mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff oy8-ay1-oy4-ay2 bb13 0.0000 2.0433 2.0212 """ """ dihedral_coeff oy8-ay1-oy4-ay2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 98.2000 101.6000 """ if """ $(is_typelabel(dihedral,ay2-oy4-ay1-oy8)) """ then """ dihedral_coeff ay2-oy4-ay1-oy8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay2-oy4-ay1-oy8 aat 0.0000 98.2000 101.6000 """ """ dihedral_coeff ay2-oy4-ay1-oy8 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0433 2.0212 """ """ dihedral_coeff ay2-oy4-ay1-oy8 mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff ay2-oy4-ay1-oy8 bb13 0.0000 2.0433 2.0212 """ """ dihedral_coeff ay2-oy4-ay1-oy8 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 98.2000 101.6000 """ if """ $(is_typelabel(dihedral,oy7-ay1-oy4-sy1)) """ then """ dihedral_coeff oy7-ay1-oy4-sy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy7-ay1-oy4-sy1 aat 0.0000 78.4000 127.5000 """ """ dihedral_coeff oy7-ay1-oy4-sy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 1.7315 """ """ dihedral_coeff oy7-ay1-oy4-sy1 mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff oy7-ay1-oy4-sy1 bb13 0.0000 2.0212 1.7315 """ """ dihedral_coeff oy7-ay1-oy4-sy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78.4000 127.5000 """ if """ $(is_typelabel(dihedral,sy1-oy4-ay1-oy7)) """ then """ dihedral_coeff sy1-oy4-ay1-oy7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy1-oy4-ay1-oy7 aat 0.0000 78.4000 127.5000 """ """ dihedral_coeff sy1-oy4-ay1-oy7 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 1.7315 """ """ dihedral_coeff sy1-oy4-ay1-oy7 mbt 0.0000 0.0000 0.0000 2.0412 """ """ dihedral_coeff sy1-oy4-ay1-oy7 bb13 0.0000 2.0212 1.7315 """ """ dihedral_coeff sy1-oy4-ay1-oy7 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78.4000 127.5000 """ if """ $(is_typelabel(dihedral,oy9-ay1-oy7-ay2)) """ then """ dihedral_coeff oy9-ay1-oy7-ay2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy9-ay1-oy7-ay2 aat 0.0000 94.7000 101.6000 """ """ dihedral_coeff oy9-ay1-oy7-ay2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 2.0412 """ """ dihedral_coeff oy9-ay1-oy7-ay2 mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff oy9-ay1-oy7-ay2 bb13 0.0000 2.0128 2.0412 """ """ dihedral_coeff oy9-ay1-oy7-ay2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94.7000 101.6000 """ if """ $(is_typelabel(dihedral,ay2-oy7-ay1-oy9)) """ then """ dihedral_coeff ay2-oy7-ay1-oy9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay2-oy7-ay1-oy9 aat 0.0000 94.7000 101.6000 """ """ dihedral_coeff ay2-oy7-ay1-oy9 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0128 2.0412 """ """ dihedral_coeff ay2-oy7-ay1-oy9 mbt 0.0000 0.0000 0.0000 2.0212 """ """ dihedral_coeff ay2-oy7-ay1-oy9 bb13 0.0000 2.0128 2.0412 """ """ dihedral_coeff ay2-oy7-ay1-oy9 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94.7000 101.6000 """ if """ $(is_typelabel(dihedral,oy1-sy1-oy4-ay2)) """ then """ dihedral_coeff oy1-sy1-oy4-ay2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy1-sy1-oy4-ay2 aat 0.0000 110.0000 123.7000 """ """ dihedral_coeff oy1-sy1-oy4-ay2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7262 2.0212 """ """ dihedral_coeff oy1-sy1-oy4-ay2 mbt 0.0000 0.0000 0.0000 1.7315 """ """ dihedral_coeff oy1-sy1-oy4-ay2 bb13 0.0000 1.7262 2.0212 """ """ dihedral_coeff oy1-sy1-oy4-ay2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.0000 123.7000 """ if """ $(is_typelabel(dihedral,ay2-oy4-sy1-oy1)) """ then """ dihedral_coeff ay2-oy4-sy1-oy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay2-oy4-sy1-oy1 aat 0.0000 110.0000 123.7000 """ """ dihedral_coeff ay2-oy4-sy1-oy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7262 2.0212 """ """ dihedral_coeff ay2-oy4-sy1-oy1 mbt 0.0000 0.0000 0.0000 1.7315 """ """ dihedral_coeff ay2-oy4-sy1-oy1 bb13 0.0000 1.7262 2.0212 """ """ dihedral_coeff ay2-oy4-sy1-oy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.0000 123.7000 """ if """ $(is_typelabel(dihedral,oy2-sy1-oy4-ay2)) """ then """ dihedral_coeff oy2-sy1-oy4-ay2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy2-sy1-oy4-ay2 aat 0.0000 112.5000 123.7000 """ """ dihedral_coeff oy2-sy1-oy4-ay2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7167 2.0212 """ """ dihedral_coeff oy2-sy1-oy4-ay2 mbt 0.0000 0.0000 0.0000 1.7315 """ """ dihedral_coeff oy2-sy1-oy4-ay2 bb13 0.0000 1.7167 2.0212 """ """ dihedral_coeff oy2-sy1-oy4-ay2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 112.5000 123.7000 """ if """ $(is_typelabel(dihedral,ay2-oy4-sy1-oy2)) """ then """ dihedral_coeff ay2-oy4-sy1-oy2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay2-oy4-sy1-oy2 aat 0.0000 112.5000 123.7000 """ """ dihedral_coeff ay2-oy4-sy1-oy2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7167 2.0212 """ """ dihedral_coeff ay2-oy4-sy1-oy2 mbt 0.0000 0.0000 0.0000 1.7315 """ """ dihedral_coeff ay2-oy4-sy1-oy2 bb13 0.0000 1.7167 2.0212 """ """ dihedral_coeff ay2-oy4-sy1-oy2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 112.5000 123.7000 """ if """ $(is_typelabel(dihedral,oc24-sy1-oy4-ay2)) """ then """ dihedral_coeff oc24-sy1-oy4-ay2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc24-sy1-oy4-ay2 aat 0.0000 109.5000 123.7000 """ """ dihedral_coeff oc24-sy1-oy4-ay2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6800 2.0212 """ """ dihedral_coeff oc24-sy1-oy4-ay2 mbt 0.0000 0.0000 0.0000 1.7315 """ """ dihedral_coeff oc24-sy1-oy4-ay2 bb13 0.0000 1.6800 2.0212 """ """ dihedral_coeff oc24-sy1-oy4-ay2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 123.7000 """ if """ $(is_typelabel(dihedral,ay2-oy4-sy1-oc24)) """ then """ dihedral_coeff ay2-oy4-sy1-oc24 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay2-oy4-sy1-oc24 aat 0.0000 109.5000 123.7000 """ """ dihedral_coeff ay2-oy4-sy1-oc24 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6800 2.0212 """ """ dihedral_coeff ay2-oy4-sy1-oc24 mbt 0.0000 0.0000 0.0000 1.7315 """ """ dihedral_coeff ay2-oy4-sy1-oc24 bb13 0.0000 1.6800 2.0212 """ """ dihedral_coeff ay2-oy4-sy1-oc24 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 123.7000 """ if """ $(is_typelabel(dihedral,oc24-sy2-oy5-ay1)) """ then """ dihedral_coeff oc24-sy2-oy5-ay1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc24-sy2-oy5-ay1 aat 0.0000 109.5000 123.8000 """ """ dihedral_coeff oc24-sy2-oy5-ay1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6800 2.0234 """ """ dihedral_coeff oc24-sy2-oy5-ay1 mbt 0.0000 0.0000 0.0000 1.7304 """ """ dihedral_coeff oc24-sy2-oy5-ay1 bb13 0.0000 1.6800 2.0234 """ """ dihedral_coeff oc24-sy2-oy5-ay1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 123.8000 """ if """ $(is_typelabel(dihedral,ay1-oy5-sy2-oc24)) """ then """ dihedral_coeff ay1-oy5-sy2-oc24 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay1-oy5-sy2-oc24 aat 0.0000 109.5000 123.8000 """ """ dihedral_coeff ay1-oy5-sy2-oc24 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6800 2.0234 """ """ dihedral_coeff ay1-oy5-sy2-oc24 mbt 0.0000 0.0000 0.0000 1.7304 """ """ dihedral_coeff ay1-oy5-sy2-oc24 bb13 0.0000 1.6800 2.0234 """ """ dihedral_coeff ay1-oy5-sy2-oc24 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 123.8000 """ if """ $(is_typelabel(dihedral,oc24-sy2-oy5-ay2)) """ then """ dihedral_coeff oc24-sy2-oy5-ay2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc24-sy2-oy5-ay2 aat 0.0000 109.5000 127.2000 """ """ dihedral_coeff oc24-sy2-oy5-ay2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6800 2.0433 """ """ dihedral_coeff oc24-sy2-oy5-ay2 mbt 0.0000 0.0000 0.0000 1.7304 """ """ dihedral_coeff oc24-sy2-oy5-ay2 bb13 0.0000 1.6800 2.0433 """ """ dihedral_coeff oc24-sy2-oy5-ay2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 127.2000 """ if """ $(is_typelabel(dihedral,ay2-oy5-sy2-oc24)) """ then """ dihedral_coeff ay2-oy5-sy2-oc24 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay2-oy5-sy2-oc24 aat 0.0000 109.5000 127.2000 """ """ dihedral_coeff ay2-oy5-sy2-oc24 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6800 2.0433 """ """ dihedral_coeff ay2-oy5-sy2-oc24 mbt 0.0000 0.0000 0.0000 1.7304 """ """ dihedral_coeff ay2-oy5-sy2-oc24 bb13 0.0000 1.6800 2.0433 """ """ dihedral_coeff ay2-oy5-sy2-oc24 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 127.2000 """ if """ $(is_typelabel(dihedral,oc24-sy2-oy1-sy1)) """ then """ dihedral_coeff oc24-sy2-oy1-sy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc24-sy2-oy1-sy1 aat 0.0000 109.5000 128.8000 """ """ dihedral_coeff oc24-sy2-oy1-sy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6800 1.7262 """ """ dihedral_coeff oc24-sy2-oy1-sy1 mbt 0.0000 0.0000 0.0000 1.7283 """ """ dihedral_coeff oc24-sy2-oy1-sy1 bb13 0.0000 1.6800 1.7262 """ """ dihedral_coeff oc24-sy2-oy1-sy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 128.8000 """ if """ $(is_typelabel(dihedral,sy1-oy1-sy2-oc24)) """ then """ dihedral_coeff sy1-oy1-sy2-oc24 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy1-oy1-sy2-oc24 aat 0.0000 109.5000 128.8000 """ """ dihedral_coeff sy1-oy1-sy2-oc24 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6800 1.7262 """ """ dihedral_coeff sy1-oy1-sy2-oc24 mbt 0.0000 0.0000 0.0000 1.7283 """ """ dihedral_coeff sy1-oy1-sy2-oc24 bb13 0.0000 1.6800 1.7262 """ """ dihedral_coeff sy1-oy1-sy2-oc24 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 128.8000 """ if """ $(is_typelabel(dihedral,oc24-sy2-oy3-sy1)) """ then """ dihedral_coeff oc24-sy2-oy3-sy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc24-sy2-oy3-sy1 aat 0.0000 109.5000 128.2000 """ """ dihedral_coeff oc24-sy2-oy3-sy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6800 1.7430 """ """ dihedral_coeff oc24-sy2-oy3-sy1 mbt 0.0000 0.0000 0.0000 1.7230 """ """ dihedral_coeff oc24-sy2-oy3-sy1 bb13 0.0000 1.6800 1.7430 """ """ dihedral_coeff oc24-sy2-oy3-sy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 128.2000 """ if """ $(is_typelabel(dihedral,sy1-oy3-sy2-oc24)) """ then """ dihedral_coeff sy1-oy3-sy2-oc24 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sy1-oy3-sy2-oc24 aat 0.0000 109.5000 128.2000 """ """ dihedral_coeff sy1-oy3-sy2-oc24 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6800 1.7430 """ """ dihedral_coeff sy1-oy3-sy2-oc24 mbt 0.0000 0.0000 0.0000 1.7230 """ """ dihedral_coeff sy1-oy3-sy2-oc24 bb13 0.0000 1.6800 1.7430 """ """ dihedral_coeff sy1-oy3-sy2-oc24 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 128.2000 """ if """ $(is_typelabel(dihedral,oy5-sy2-oc24-hoy)) """ then """ dihedral_coeff oy5-sy2-oc24-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy5-sy2-oc24-hoy aat 0.0000 109.5000 115.0000 """ """ dihedral_coeff oy5-sy2-oc24-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7304 0.9450 """ """ dihedral_coeff oy5-sy2-oc24-hoy mbt 0.0000 0.0000 0.0000 1.6800 """ """ dihedral_coeff oy5-sy2-oc24-hoy bb13 0.0000 1.7304 0.9450 """ """ dihedral_coeff oy5-sy2-oc24-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 115.0000 """ if """ $(is_typelabel(dihedral,hoy-oc24-sy2-oy5)) """ then """ dihedral_coeff hoy-oc24-sy2-oy5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oc24-sy2-oy5 aat 0.0000 109.5000 115.0000 """ """ dihedral_coeff hoy-oc24-sy2-oy5 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7304 0.9450 """ """ dihedral_coeff hoy-oc24-sy2-oy5 mbt 0.0000 0.0000 0.0000 1.6800 """ """ dihedral_coeff hoy-oc24-sy2-oy5 bb13 0.0000 1.7304 0.9450 """ """ dihedral_coeff hoy-oc24-sy2-oy5 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 115.0000 """ if """ $(is_typelabel(dihedral,oy1-sy2-oc24-hoy)) """ then """ dihedral_coeff oy1-sy2-oc24-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy1-sy2-oc24-hoy aat 0.0000 109.5000 115.0000 """ """ dihedral_coeff oy1-sy2-oc24-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7283 0.9450 """ """ dihedral_coeff oy1-sy2-oc24-hoy mbt 0.0000 0.0000 0.0000 1.6800 """ """ dihedral_coeff oy1-sy2-oc24-hoy bb13 0.0000 1.7283 0.9450 """ """ dihedral_coeff oy1-sy2-oc24-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 115.0000 """ if """ $(is_typelabel(dihedral,hoy-oc24-sy2-oy1)) """ then """ dihedral_coeff hoy-oc24-sy2-oy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oc24-sy2-oy1 aat 0.0000 109.5000 115.0000 """ """ dihedral_coeff hoy-oc24-sy2-oy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7283 0.9450 """ """ dihedral_coeff hoy-oc24-sy2-oy1 mbt 0.0000 0.0000 0.0000 1.6800 """ """ dihedral_coeff hoy-oc24-sy2-oy1 bb13 0.0000 1.7283 0.9450 """ """ dihedral_coeff hoy-oc24-sy2-oy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 115.0000 """ if """ $(is_typelabel(dihedral,oy3-sy2-oc24-hoy)) """ then """ dihedral_coeff oy3-sy2-oc24-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy3-sy2-oc24-hoy aat 0.0000 109.5000 115.0000 """ """ dihedral_coeff oy3-sy2-oc24-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7230 0.9450 """ """ dihedral_coeff oy3-sy2-oc24-hoy mbt 0.0000 0.0000 0.0000 1.6800 """ """ dihedral_coeff oy3-sy2-oc24-hoy bb13 0.0000 1.7230 0.9450 """ """ dihedral_coeff oy3-sy2-oc24-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 115.0000 """ if """ $(is_typelabel(dihedral,hoy-oc24-sy2-oy3)) """ then """ dihedral_coeff hoy-oc24-sy2-oy3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oc24-sy2-oy3 aat 0.0000 109.5000 115.0000 """ """ dihedral_coeff hoy-oc24-sy2-oy3 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7230 0.9450 """ """ dihedral_coeff hoy-oc24-sy2-oy3 mbt 0.0000 0.0000 0.0000 1.6800 """ """ dihedral_coeff hoy-oc24-sy2-oy3 bb13 0.0000 1.7230 0.9450 """ """ dihedral_coeff hoy-oc24-sy2-oy3 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 115.0000 """ if """ $(is_typelabel(dihedral,oy1-sy1-oy4-ay1)) """ then """ dihedral_coeff oy1-sy1-oy4-ay1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy1-sy1-oy4-ay1 aat 0.0000 110.0000 127.5000 """ """ dihedral_coeff oy1-sy1-oy4-ay1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7262 2.0412 """ """ dihedral_coeff oy1-sy1-oy4-ay1 mbt 0.0000 0.0000 0.0000 1.7315 """ """ dihedral_coeff oy1-sy1-oy4-ay1 bb13 0.0000 1.7262 2.0412 """ """ dihedral_coeff oy1-sy1-oy4-ay1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.0000 127.5000 """ if """ $(is_typelabel(dihedral,ay1-oy4-sy1-oy1)) """ then """ dihedral_coeff ay1-oy4-sy1-oy1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay1-oy4-sy1-oy1 aat 0.0000 110.0000 127.5000 """ """ dihedral_coeff ay1-oy4-sy1-oy1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7262 2.0412 """ """ dihedral_coeff ay1-oy4-sy1-oy1 mbt 0.0000 0.0000 0.0000 1.7315 """ """ dihedral_coeff ay1-oy4-sy1-oy1 bb13 0.0000 1.7262 2.0412 """ """ dihedral_coeff ay1-oy4-sy1-oy1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.0000 127.5000 """ if """ $(is_typelabel(dihedral,oy3-sy1-oy4-ay2)) """ then """ dihedral_coeff oy3-sy1-oy4-ay2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oy3-sy1-oy4-ay2 aat 0.0000 110.3000 123.7000 """ """ dihedral_coeff oy3-sy1-oy4-ay2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7430 2.0212 """ """ dihedral_coeff oy3-sy1-oy4-ay2 mbt 0.0000 0.0000 0.0000 1.7315 """ """ dihedral_coeff oy3-sy1-oy4-ay2 bb13 0.0000 1.7430 2.0212 """ """ dihedral_coeff oy3-sy1-oy4-ay2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.3000 123.7000 """ if """ $(is_typelabel(dihedral,ay2-oy4-sy1-oy3)) """ then """ dihedral_coeff ay2-oy4-sy1-oy3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ay2-oy4-sy1-oy3 aat 0.0000 110.3000 123.7000 """ """ dihedral_coeff ay2-oy4-sy1-oy3 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7430 2.0212 """ """ dihedral_coeff ay2-oy4-sy1-oy3 mbt 0.0000 0.0000 0.0000 1.7315 """ """ dihedral_coeff ay2-oy4-sy1-oy3 bb13 0.0000 1.7430 2.0212 """ """ dihedral_coeff ay2-oy4-sy1-oy3 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.3000 123.7000 """ if """ $(is_typelabel(dihedral,oc24-sy1-oc24-hoy)) """ then """ dihedral_coeff oc24-sy1-oc24-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc24-sy1-oc24-hoy aat 0.0000 109.5000 115.0000 """ """ dihedral_coeff oc24-sy1-oc24-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6800 0.9450 """ """ dihedral_coeff oc24-sy1-oc24-hoy mbt 0.0000 0.0000 0.0000 1.6800 """ """ dihedral_coeff oc24-sy1-oc24-hoy bb13 0.0000 1.6800 0.9450 """ """ dihedral_coeff oc24-sy1-oc24-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 115.0000 """ if """ $(is_typelabel(dihedral,hoy-oc24-sy1-oc24)) """ then """ dihedral_coeff hoy-oc24-sy1-oc24 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oc24-sy1-oc24 aat 0.0000 109.5000 115.0000 """ """ dihedral_coeff hoy-oc24-sy1-oc24 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6800 0.9450 """ """ dihedral_coeff hoy-oc24-sy1-oc24 mbt 0.0000 0.0000 0.0000 1.6800 """ """ dihedral_coeff hoy-oc24-sy1-oc24 bb13 0.0000 1.6800 0.9450 """ """ dihedral_coeff hoy-oc24-sy1-oc24 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 115.0000 """ if """ $(is_typelabel(dihedral,hop-oap1-pap-oap1)) """ then """ dihedral_coeff hop-oap1-pap-oap1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hop-oap1-pap-oap1 aat 0.0000 115.0000 109.4700 """ """ dihedral_coeff hop-oap1-pap-oap1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9400 1.5700 """ """ dihedral_coeff hop-oap1-pap-oap1 mbt 0.0000 0.0000 0.0000 1.5700 """ """ dihedral_coeff hop-oap1-pap-oap1 bb13 0.0000 0.9400 1.5700 """ """ dihedral_coeff hop-oap1-pap-oap1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 115.0000 109.4700 """ if """ $(is_typelabel(dihedral,oap1-pap-oap1-hop)) """ then """ dihedral_coeff oap1-pap-oap1-hop 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oap1-pap-oap1-hop aat 0.0000 115.0000 109.4700 """ """ dihedral_coeff oap1-pap-oap1-hop ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9400 1.5700 """ """ dihedral_coeff oap1-pap-oap1-hop mbt 0.0000 0.0000 0.0000 1.5700 """ """ dihedral_coeff oap1-pap-oap1-hop bb13 0.0000 0.9400 1.5700 """ """ dihedral_coeff oap1-pap-oap1-hop at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 115.0000 109.4700 """ if """ $(is_typelabel(dihedral,oc12-sc2-oc12-sc3)) """ then """ dihedral_coeff oc12-sc2-oc12-sc3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc12-sc2-oc12-sc3 aat 0.0000 100.2000 139.0000 """ """ dihedral_coeff oc12-sc2-oc12-sc3 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6900 1.6900 """ """ dihedral_coeff oc12-sc2-oc12-sc3 mbt 0.0000 0.0000 0.0000 1.6900 """ """ dihedral_coeff oc12-sc2-oc12-sc3 bb13 0.0000 1.6900 1.6900 """ """ dihedral_coeff oc12-sc2-oc12-sc3 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 100.2000 139.0000 """ if """ $(is_typelabel(dihedral,sc3-oc12-sc2-oc12)) """ then """ dihedral_coeff sc3-oc12-sc2-oc12 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sc3-oc12-sc2-oc12 aat 0.0000 100.2000 139.0000 """ """ dihedral_coeff sc3-oc12-sc2-oc12 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6900 1.6900 """ """ dihedral_coeff sc3-oc12-sc2-oc12 mbt 0.0000 0.0000 0.0000 1.6900 """ """ dihedral_coeff sc3-oc12-sc2-oc12 bb13 0.0000 1.6900 1.6900 """ """ dihedral_coeff sc3-oc12-sc2-oc12 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 100.2000 139.0000 """ if """ $(is_typelabel(dihedral,oc13-sc2-oc12-sc3)) """ then """ dihedral_coeff oc13-sc2-oc12-sc3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc13-sc2-oc12-sc3 aat 0.0000 111.5000 139.0000 """ """ dihedral_coeff oc13-sc2-oc12-sc3 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6200 1.6900 """ """ dihedral_coeff oc13-sc2-oc12-sc3 mbt 0.0000 0.0000 0.0000 1.6900 """ """ dihedral_coeff oc13-sc2-oc12-sc3 bb13 0.0000 1.6200 1.6900 """ """ dihedral_coeff oc13-sc2-oc12-sc3 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 111.5000 139.0000 """ if """ $(is_typelabel(dihedral,sc3-oc12-sc2-oc13)) """ then """ dihedral_coeff sc3-oc12-sc2-oc13 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sc3-oc12-sc2-oc13 aat 0.0000 111.5000 139.0000 """ """ dihedral_coeff sc3-oc12-sc2-oc13 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6200 1.6900 """ """ dihedral_coeff sc3-oc12-sc2-oc13 mbt 0.0000 0.0000 0.0000 1.6900 """ """ dihedral_coeff sc3-oc12-sc2-oc13 bb13 0.0000 1.6200 1.6900 """ """ dihedral_coeff sc3-oc12-sc2-oc13 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 111.5000 139.0000 """ if """ $(is_typelabel(dihedral,oc12-sc2-oc12-sc2)) """ then """ dihedral_coeff oc12-sc2-oc12-sc2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc12-sc2-oc12-sc2 aat 0.0000 100.2000 144.0000 """ """ dihedral_coeff oc12-sc2-oc12-sc2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6900 1.6900 """ """ dihedral_coeff oc12-sc2-oc12-sc2 mbt 0.0000 0.0000 0.0000 1.6900 """ """ dihedral_coeff oc12-sc2-oc12-sc2 bb13 0.0000 1.6900 1.6900 """ """ dihedral_coeff oc12-sc2-oc12-sc2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 100.2000 144.0000 """ if """ $(is_typelabel(dihedral,sc2-oc12-sc2-oc12)) """ then """ dihedral_coeff sc2-oc12-sc2-oc12 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sc2-oc12-sc2-oc12 aat 0.0000 100.2000 144.0000 """ """ dihedral_coeff sc2-oc12-sc2-oc12 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6900 1.6900 """ """ dihedral_coeff sc2-oc12-sc2-oc12 mbt 0.0000 0.0000 0.0000 1.6900 """ """ dihedral_coeff sc2-oc12-sc2-oc12 bb13 0.0000 1.6900 1.6900 """ """ dihedral_coeff sc2-oc12-sc2-oc12 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 100.2000 144.0000 """ if """ $(is_typelabel(dihedral,oc13-sc2-oc12-sc2)) """ then """ dihedral_coeff oc13-sc2-oc12-sc2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc13-sc2-oc12-sc2 aat 0.0000 111.5000 144.0000 """ """ dihedral_coeff oc13-sc2-oc12-sc2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6200 1.6900 """ """ dihedral_coeff oc13-sc2-oc12-sc2 mbt 0.0000 0.0000 0.0000 1.6900 """ """ dihedral_coeff oc13-sc2-oc12-sc2 bb13 0.0000 1.6200 1.6900 """ """ dihedral_coeff oc13-sc2-oc12-sc2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 111.5000 144.0000 """ if """ $(is_typelabel(dihedral,sc2-oc12-sc2-oc13)) """ then """ dihedral_coeff sc2-oc12-sc2-oc13 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sc2-oc12-sc2-oc13 aat 0.0000 111.5000 144.0000 """ """ dihedral_coeff sc2-oc12-sc2-oc13 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6200 1.6900 """ """ dihedral_coeff sc2-oc12-sc2-oc13 mbt 0.0000 0.0000 0.0000 1.6900 """ """ dihedral_coeff sc2-oc12-sc2-oc13 bb13 0.0000 1.6200 1.6900 """ """ dihedral_coeff sc2-oc12-sc2-oc13 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 111.5000 144.0000 """ if """ $(is_typelabel(dihedral,oc14-sc3-oc12-sc2)) """ then """ dihedral_coeff oc14-sc3-oc12-sc2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc14-sc3-oc12-sc2 aat 0.0000 111.0000 139.0000 """ """ dihedral_coeff oc14-sc3-oc12-sc2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6880 1.6900 """ """ dihedral_coeff oc14-sc3-oc12-sc2 mbt 0.0000 0.0000 0.0000 1.6900 """ """ dihedral_coeff oc14-sc3-oc12-sc2 bb13 0.0000 1.6880 1.6900 """ """ dihedral_coeff oc14-sc3-oc12-sc2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 111.0000 139.0000 """ if """ $(is_typelabel(dihedral,sc2-oc12-sc3-oc14)) """ then """ dihedral_coeff sc2-oc12-sc3-oc14 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sc2-oc12-sc3-oc14 aat 0.0000 111.0000 139.0000 """ """ dihedral_coeff sc2-oc12-sc3-oc14 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6880 1.6900 """ """ dihedral_coeff sc2-oc12-sc3-oc14 mbt 0.0000 0.0000 0.0000 1.6900 """ """ dihedral_coeff sc2-oc12-sc3-oc14 bb13 0.0000 1.6880 1.6900 """ """ dihedral_coeff sc2-oc12-sc3-oc14 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 111.0000 139.0000 """ if """ $(is_typelabel(dihedral,oc22-sc3-oc12-sc2)) """ then """ dihedral_coeff oc22-sc3-oc12-sc2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc22-sc3-oc12-sc2 aat 0.0000 107.0000 139.0000 """ """ dihedral_coeff oc22-sc3-oc12-sc2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6300 1.6900 """ """ dihedral_coeff oc22-sc3-oc12-sc2 mbt 0.0000 0.0000 0.0000 1.6900 """ """ dihedral_coeff oc22-sc3-oc12-sc2 bb13 0.0000 1.6300 1.6900 """ """ dihedral_coeff oc22-sc3-oc12-sc2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 107.0000 139.0000 """ if """ $(is_typelabel(dihedral,sc2-oc12-sc3-oc22)) """ then """ dihedral_coeff sc2-oc12-sc3-oc22 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sc2-oc12-sc3-oc22 aat 0.0000 107.0000 139.0000 """ """ dihedral_coeff sc2-oc12-sc3-oc22 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6300 1.6900 """ """ dihedral_coeff sc2-oc12-sc3-oc22 mbt 0.0000 0.0000 0.0000 1.6900 """ """ dihedral_coeff sc2-oc12-sc3-oc22 bb13 0.0000 1.6300 1.6900 """ """ dihedral_coeff sc2-oc12-sc3-oc22 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 107.0000 139.0000 """ if """ $(is_typelabel(dihedral,oc12-sc3-oc14-hoy)) """ then """ dihedral_coeff oc12-sc3-oc14-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc12-sc3-oc14-hoy aat 0.0000 111.0000 125.0000 """ """ dihedral_coeff oc12-sc3-oc14-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6900 0.9450 """ """ dihedral_coeff oc12-sc3-oc14-hoy mbt 0.0000 0.0000 0.0000 1.6880 """ """ dihedral_coeff oc12-sc3-oc14-hoy bb13 0.0000 1.6900 0.9450 """ """ dihedral_coeff oc12-sc3-oc14-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 111.0000 125.0000 """ if """ $(is_typelabel(dihedral,hoy-oc14-sc3-oc12)) """ then """ dihedral_coeff hoy-oc14-sc3-oc12 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oc14-sc3-oc12 aat 0.0000 111.0000 125.0000 """ """ dihedral_coeff hoy-oc14-sc3-oc12 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6900 0.9450 """ """ dihedral_coeff hoy-oc14-sc3-oc12 mbt 0.0000 0.0000 0.0000 1.6880 """ """ dihedral_coeff hoy-oc14-sc3-oc12 bb13 0.0000 1.6900 0.9450 """ """ dihedral_coeff hoy-oc14-sc3-oc12 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 111.0000 125.0000 """ if """ $(is_typelabel(dihedral,oc22-sc3-oc14-hoy)) """ then """ dihedral_coeff oc22-sc3-oc14-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc22-sc3-oc14-hoy aat 0.0000 111.0000 125.0000 """ """ dihedral_coeff oc22-sc3-oc14-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6300 0.9450 """ """ dihedral_coeff oc22-sc3-oc14-hoy mbt 0.0000 0.0000 0.0000 1.6880 """ """ dihedral_coeff oc22-sc3-oc14-hoy bb13 0.0000 1.6300 0.9450 """ """ dihedral_coeff oc22-sc3-oc14-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 111.0000 125.0000 """ if """ $(is_typelabel(dihedral,hoy-oc14-sc3-oc22)) """ then """ dihedral_coeff hoy-oc14-sc3-oc22 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oc14-sc3-oc22 aat 0.0000 111.0000 125.0000 """ """ dihedral_coeff hoy-oc14-sc3-oc22 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6300 0.9450 """ """ dihedral_coeff hoy-oc14-sc3-oc22 mbt 0.0000 0.0000 0.0000 1.6880 """ """ dihedral_coeff hoy-oc14-sc3-oc22 bb13 0.0000 1.6300 0.9450 """ """ dihedral_coeff hoy-oc14-sc3-oc22 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 111.0000 125.0000 """ if """ $(is_typelabel(dihedral,oc16-ac3-oc18-hoy)) """ then """ dihedral_coeff oc16-ac3-oc18-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc16-ac3-oc18-hoy aat 0.0000 95.3000 140.0000 """ """ dihedral_coeff oc16-ac3-oc18-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc16-ac3-oc18-hoy mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff oc16-ac3-oc18-hoy bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc16-ac3-oc18-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.3000 140.0000 """ if """ $(is_typelabel(dihedral,hoy-oc18-ac3-oc16)) """ then """ dihedral_coeff hoy-oc18-ac3-oc16 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oc18-ac3-oc16 aat 0.0000 95.3000 140.0000 """ """ dihedral_coeff hoy-oc18-ac3-oc16 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc18-ac3-oc16 mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff hoy-oc18-ac3-oc16 bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc18-ac3-oc16 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.3000 140.0000 """ if """ $(is_typelabel(dihedral,oc21-ac3-oc18-hoy)) """ then """ dihedral_coeff oc21-ac3-oc18-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc21-ac3-oc18-hoy aat 0.0000 95.3000 140.0000 """ """ dihedral_coeff oc21-ac3-oc18-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc21-ac3-oc18-hoy mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff oc21-ac3-oc18-hoy bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc21-ac3-oc18-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.3000 140.0000 """ if """ $(is_typelabel(dihedral,hoy-oc18-ac3-oc21)) """ then """ dihedral_coeff hoy-oc18-ac3-oc21 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oc18-ac3-oc21 aat 0.0000 95.3000 140.0000 """ """ dihedral_coeff hoy-oc18-ac3-oc21 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc18-ac3-oc21 mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff hoy-oc18-ac3-oc21 bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc18-ac3-oc21 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.3000 140.0000 """ if """ $(is_typelabel(dihedral,oc19-ac3-oc18-hoy)) """ then """ dihedral_coeff oc19-ac3-oc18-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc19-ac3-oc18-hoy aat 0.0000 180.0000 140.0000 """ """ dihedral_coeff oc19-ac3-oc18-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc19-ac3-oc18-hoy mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff oc19-ac3-oc18-hoy bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc19-ac3-oc18-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 180.0000 140.0000 """ if """ $(is_typelabel(dihedral,hoy-oc18-ac3-oc19)) """ then """ dihedral_coeff hoy-oc18-ac3-oc19 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oc18-ac3-oc19 aat 0.0000 180.0000 140.0000 """ """ dihedral_coeff hoy-oc18-ac3-oc19 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc18-ac3-oc19 mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff hoy-oc18-ac3-oc19 bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc18-ac3-oc19 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 180.0000 140.0000 """ if """ $(is_typelabel(dihedral,oc17-ac3-oc18-hoy)) """ then """ dihedral_coeff oc17-ac3-oc18-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc17-ac3-oc18-hoy aat 0.0000 84.7000 140.0000 """ """ dihedral_coeff oc17-ac3-oc18-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc17-ac3-oc18-hoy mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff oc17-ac3-oc18-hoy bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc17-ac3-oc18-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 84.7000 140.0000 """ if """ $(is_typelabel(dihedral,hoy-oc18-ac3-oc17)) """ then """ dihedral_coeff hoy-oc18-ac3-oc17 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oc18-ac3-oc17 aat 0.0000 84.7000 140.0000 """ """ dihedral_coeff hoy-oc18-ac3-oc17 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc18-ac3-oc17 mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff hoy-oc18-ac3-oc17 bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc18-ac3-oc17 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 84.7000 140.0000 """ if """ $(is_typelabel(dihedral,oc20-ac3-oc18-hoy)) """ then """ dihedral_coeff oc20-ac3-oc18-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc20-ac3-oc18-hoy aat 0.0000 84.7000 140.0000 """ """ dihedral_coeff oc20-ac3-oc18-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc20-ac3-oc18-hoy mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff oc20-ac3-oc18-hoy bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc20-ac3-oc18-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 84.7000 140.0000 """ if """ $(is_typelabel(dihedral,hoy-oc18-ac3-oc20)) """ then """ dihedral_coeff hoy-oc18-ac3-oc20 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oc18-ac3-oc20 aat 0.0000 84.7000 140.0000 """ """ dihedral_coeff hoy-oc18-ac3-oc20 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc18-ac3-oc20 mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff hoy-oc18-ac3-oc20 bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc18-ac3-oc20 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 84.7000 140.0000 """ if """ $(is_typelabel(dihedral,oc18-ac3-oc16-hoy)) """ then """ dihedral_coeff oc18-ac3-oc16-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc18-ac3-oc16-hoy aat 0.0000 95.3000 140.0000 """ """ dihedral_coeff oc18-ac3-oc16-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc18-ac3-oc16-hoy mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff oc18-ac3-oc16-hoy bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc18-ac3-oc16-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.3000 140.0000 """ if """ $(is_typelabel(dihedral,hoy-oc16-ac3-oc18)) """ then """ dihedral_coeff hoy-oc16-ac3-oc18 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oc16-ac3-oc18 aat 0.0000 95.3000 140.0000 """ """ dihedral_coeff hoy-oc16-ac3-oc18 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc16-ac3-oc18 mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff hoy-oc16-ac3-oc18 bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc16-ac3-oc18 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.3000 140.0000 """ if """ $(is_typelabel(dihedral,oc21-ac3-oc16-hoy)) """ then """ dihedral_coeff oc21-ac3-oc16-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc21-ac3-oc16-hoy aat 0.0000 95.3000 140.0000 """ """ dihedral_coeff oc21-ac3-oc16-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc21-ac3-oc16-hoy mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff oc21-ac3-oc16-hoy bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc21-ac3-oc16-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.3000 140.0000 """ if """ $(is_typelabel(dihedral,hoy-oc16-ac3-oc21)) """ then """ dihedral_coeff hoy-oc16-ac3-oc21 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oc16-ac3-oc21 aat 0.0000 95.3000 140.0000 """ """ dihedral_coeff hoy-oc16-ac3-oc21 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc16-ac3-oc21 mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff hoy-oc16-ac3-oc21 bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc16-ac3-oc21 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.3000 140.0000 """ if """ $(is_typelabel(dihedral,oc19-ac3-oc16-hoy)) """ then """ dihedral_coeff oc19-ac3-oc16-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc19-ac3-oc16-hoy aat 0.0000 84.7000 140.0000 """ """ dihedral_coeff oc19-ac3-oc16-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc19-ac3-oc16-hoy mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff oc19-ac3-oc16-hoy bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc19-ac3-oc16-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 84.7000 140.0000 """ if """ $(is_typelabel(dihedral,hoy-oc16-ac3-oc19)) """ then """ dihedral_coeff hoy-oc16-ac3-oc19 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oc16-ac3-oc19 aat 0.0000 84.7000 140.0000 """ """ dihedral_coeff hoy-oc16-ac3-oc19 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc16-ac3-oc19 mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff hoy-oc16-ac3-oc19 bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc16-ac3-oc19 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 84.7000 140.0000 """ if """ $(is_typelabel(dihedral,oc17-ac3-oc16-hoy)) """ then """ dihedral_coeff oc17-ac3-oc16-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc17-ac3-oc16-hoy aat 0.0000 180.0000 140.0000 """ """ dihedral_coeff oc17-ac3-oc16-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc17-ac3-oc16-hoy mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff oc17-ac3-oc16-hoy bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc17-ac3-oc16-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 180.0000 140.0000 """ if """ $(is_typelabel(dihedral,hoy-oc16-ac3-oc17)) """ then """ dihedral_coeff hoy-oc16-ac3-oc17 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oc16-ac3-oc17 aat 0.0000 180.0000 140.0000 """ """ dihedral_coeff hoy-oc16-ac3-oc17 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc16-ac3-oc17 mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff hoy-oc16-ac3-oc17 bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc16-ac3-oc17 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 180.0000 140.0000 """ if """ $(is_typelabel(dihedral,oc20-ac3-oc16-hoy)) """ then """ dihedral_coeff oc20-ac3-oc16-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc20-ac3-oc16-hoy aat 0.0000 84.7000 140.0000 """ """ dihedral_coeff oc20-ac3-oc16-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc20-ac3-oc16-hoy mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff oc20-ac3-oc16-hoy bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc20-ac3-oc16-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 84.7000 140.0000 """ if """ $(is_typelabel(dihedral,hoy-oc16-ac3-oc20)) """ then """ dihedral_coeff hoy-oc16-ac3-oc20 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oc16-ac3-oc20 aat 0.0000 84.7000 140.0000 """ """ dihedral_coeff hoy-oc16-ac3-oc20 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc16-ac3-oc20 mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff hoy-oc16-ac3-oc20 bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc16-ac3-oc20 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 84.7000 140.0000 """ if """ $(is_typelabel(dihedral,oc18-ac3-oc21-hoy)) """ then """ dihedral_coeff oc18-ac3-oc21-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc18-ac3-oc21-hoy aat 0.0000 95.3000 140.0000 """ """ dihedral_coeff oc18-ac3-oc21-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc18-ac3-oc21-hoy mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff oc18-ac3-oc21-hoy bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc18-ac3-oc21-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.3000 140.0000 """ if """ $(is_typelabel(dihedral,hoy-oc21-ac3-oc18)) """ then """ dihedral_coeff hoy-oc21-ac3-oc18 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oc21-ac3-oc18 aat 0.0000 95.3000 140.0000 """ """ dihedral_coeff hoy-oc21-ac3-oc18 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc21-ac3-oc18 mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff hoy-oc21-ac3-oc18 bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc21-ac3-oc18 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.3000 140.0000 """ if """ $(is_typelabel(dihedral,oc16-ac3-oc21-hoy)) """ then """ dihedral_coeff oc16-ac3-oc21-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc16-ac3-oc21-hoy aat 0.0000 95.3000 140.0000 """ """ dihedral_coeff oc16-ac3-oc21-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc16-ac3-oc21-hoy mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff oc16-ac3-oc21-hoy bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc16-ac3-oc21-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.3000 140.0000 """ if """ $(is_typelabel(dihedral,hoy-oc21-ac3-oc16)) """ then """ dihedral_coeff hoy-oc21-ac3-oc16 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oc21-ac3-oc16 aat 0.0000 95.3000 140.0000 """ """ dihedral_coeff hoy-oc21-ac3-oc16 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc21-ac3-oc16 mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff hoy-oc21-ac3-oc16 bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc21-ac3-oc16 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.3000 140.0000 """ if """ $(is_typelabel(dihedral,oc19-ac3-oc21-hoy)) """ then """ dihedral_coeff oc19-ac3-oc21-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc19-ac3-oc21-hoy aat 0.0000 84.7000 140.0000 """ """ dihedral_coeff oc19-ac3-oc21-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc19-ac3-oc21-hoy mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff oc19-ac3-oc21-hoy bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc19-ac3-oc21-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 84.7000 140.0000 """ if """ $(is_typelabel(dihedral,hoy-oc21-ac3-oc19)) """ then """ dihedral_coeff hoy-oc21-ac3-oc19 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oc21-ac3-oc19 aat 0.0000 84.7000 140.0000 """ """ dihedral_coeff hoy-oc21-ac3-oc19 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc21-ac3-oc19 mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff hoy-oc21-ac3-oc19 bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc21-ac3-oc19 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 84.7000 140.0000 """ if """ $(is_typelabel(dihedral,oc17-ac3-oc21-hoy)) """ then """ dihedral_coeff oc17-ac3-oc21-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc17-ac3-oc21-hoy aat 0.0000 84.7000 140.0000 """ """ dihedral_coeff oc17-ac3-oc21-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc17-ac3-oc21-hoy mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff oc17-ac3-oc21-hoy bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc17-ac3-oc21-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 84.7000 140.0000 """ if """ $(is_typelabel(dihedral,hoy-oc21-ac3-oc17)) """ then """ dihedral_coeff hoy-oc21-ac3-oc17 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oc21-ac3-oc17 aat 0.0000 84.7000 140.0000 """ """ dihedral_coeff hoy-oc21-ac3-oc17 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc21-ac3-oc17 mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff hoy-oc21-ac3-oc17 bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc21-ac3-oc17 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 84.7000 140.0000 """ if """ $(is_typelabel(dihedral,oc20-ac3-oc21-hoy)) """ then """ dihedral_coeff oc20-ac3-oc21-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc20-ac3-oc21-hoy aat 0.0000 180.0000 140.0000 """ """ dihedral_coeff oc20-ac3-oc21-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc20-ac3-oc21-hoy mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff oc20-ac3-oc21-hoy bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc20-ac3-oc21-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 180.0000 140.0000 """ if """ $(is_typelabel(dihedral,hoy-oc21-ac3-oc20)) """ then """ dihedral_coeff hoy-oc21-ac3-oc20 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oc21-ac3-oc20 aat 0.0000 180.0000 140.0000 """ """ dihedral_coeff hoy-oc21-ac3-oc20 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc21-ac3-oc20 mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff hoy-oc21-ac3-oc20 bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc21-ac3-oc20 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 180.0000 140.0000 """ if """ $(is_typelabel(dihedral,oc18-ac3-oc19-hoy)) """ then """ dihedral_coeff oc18-ac3-oc19-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc18-ac3-oc19-hoy aat 0.0000 180.0000 140.0000 """ """ dihedral_coeff oc18-ac3-oc19-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc18-ac3-oc19-hoy mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff oc18-ac3-oc19-hoy bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc18-ac3-oc19-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 180.0000 140.0000 """ if """ $(is_typelabel(dihedral,hoy-oc19-ac3-oc18)) """ then """ dihedral_coeff hoy-oc19-ac3-oc18 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oc19-ac3-oc18 aat 0.0000 180.0000 140.0000 """ """ dihedral_coeff hoy-oc19-ac3-oc18 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc19-ac3-oc18 mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff hoy-oc19-ac3-oc18 bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc19-ac3-oc18 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 180.0000 140.0000 """ if """ $(is_typelabel(dihedral,oc16-ac3-oc19-hoy)) """ then """ dihedral_coeff oc16-ac3-oc19-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc16-ac3-oc19-hoy aat 0.0000 84.7000 140.0000 """ """ dihedral_coeff oc16-ac3-oc19-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc16-ac3-oc19-hoy mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff oc16-ac3-oc19-hoy bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc16-ac3-oc19-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 84.7000 140.0000 """ if """ $(is_typelabel(dihedral,hoy-oc19-ac3-oc16)) """ then """ dihedral_coeff hoy-oc19-ac3-oc16 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oc19-ac3-oc16 aat 0.0000 84.7000 140.0000 """ """ dihedral_coeff hoy-oc19-ac3-oc16 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc19-ac3-oc16 mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff hoy-oc19-ac3-oc16 bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc19-ac3-oc16 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 84.7000 140.0000 """ if """ $(is_typelabel(dihedral,oc21-ac3-oc19-hoy)) """ then """ dihedral_coeff oc21-ac3-oc19-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc21-ac3-oc19-hoy aat 0.0000 84.7000 140.0000 """ """ dihedral_coeff oc21-ac3-oc19-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc21-ac3-oc19-hoy mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff oc21-ac3-oc19-hoy bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc21-ac3-oc19-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 84.7000 140.0000 """ if """ $(is_typelabel(dihedral,hoy-oc19-ac3-oc21)) """ then """ dihedral_coeff hoy-oc19-ac3-oc21 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oc19-ac3-oc21 aat 0.0000 84.7000 140.0000 """ """ dihedral_coeff hoy-oc19-ac3-oc21 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc19-ac3-oc21 mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff hoy-oc19-ac3-oc21 bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc19-ac3-oc21 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 84.7000 140.0000 """ if """ $(is_typelabel(dihedral,oc17-ac3-oc19-hoy)) """ then """ dihedral_coeff oc17-ac3-oc19-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc17-ac3-oc19-hoy aat 0.0000 95.3000 140.0000 """ """ dihedral_coeff oc17-ac3-oc19-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc17-ac3-oc19-hoy mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff oc17-ac3-oc19-hoy bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc17-ac3-oc19-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.3000 140.0000 """ if """ $(is_typelabel(dihedral,hoy-oc19-ac3-oc17)) """ then """ dihedral_coeff hoy-oc19-ac3-oc17 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oc19-ac3-oc17 aat 0.0000 95.3000 140.0000 """ """ dihedral_coeff hoy-oc19-ac3-oc17 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc19-ac3-oc17 mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff hoy-oc19-ac3-oc17 bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc19-ac3-oc17 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.3000 140.0000 """ if """ $(is_typelabel(dihedral,oc20-ac3-oc19-hoy)) """ then """ dihedral_coeff oc20-ac3-oc19-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc20-ac3-oc19-hoy aat 0.0000 95.3000 140.0000 """ """ dihedral_coeff oc20-ac3-oc19-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc20-ac3-oc19-hoy mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff oc20-ac3-oc19-hoy bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc20-ac3-oc19-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.3000 140.0000 """ if """ $(is_typelabel(dihedral,hoy-oc19-ac3-oc20)) """ then """ dihedral_coeff hoy-oc19-ac3-oc20 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oc19-ac3-oc20 aat 0.0000 95.3000 140.0000 """ """ dihedral_coeff hoy-oc19-ac3-oc20 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc19-ac3-oc20 mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff hoy-oc19-ac3-oc20 bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc19-ac3-oc20 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.3000 140.0000 """ if """ $(is_typelabel(dihedral,oc18-ac3-oc17-hoy)) """ then """ dihedral_coeff oc18-ac3-oc17-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc18-ac3-oc17-hoy aat 0.0000 84.7000 140.0000 """ """ dihedral_coeff oc18-ac3-oc17-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc18-ac3-oc17-hoy mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff oc18-ac3-oc17-hoy bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc18-ac3-oc17-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 84.7000 140.0000 """ if """ $(is_typelabel(dihedral,hoy-oc17-ac3-oc18)) """ then """ dihedral_coeff hoy-oc17-ac3-oc18 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oc17-ac3-oc18 aat 0.0000 84.7000 140.0000 """ """ dihedral_coeff hoy-oc17-ac3-oc18 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc17-ac3-oc18 mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff hoy-oc17-ac3-oc18 bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc17-ac3-oc18 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 84.7000 140.0000 """ if """ $(is_typelabel(dihedral,oc16-ac3-oc17-hoy)) """ then """ dihedral_coeff oc16-ac3-oc17-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc16-ac3-oc17-hoy aat 0.0000 180.0000 140.0000 """ """ dihedral_coeff oc16-ac3-oc17-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc16-ac3-oc17-hoy mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff oc16-ac3-oc17-hoy bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc16-ac3-oc17-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 180.0000 140.0000 """ if """ $(is_typelabel(dihedral,hoy-oc17-ac3-oc16)) """ then """ dihedral_coeff hoy-oc17-ac3-oc16 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oc17-ac3-oc16 aat 0.0000 180.0000 140.0000 """ """ dihedral_coeff hoy-oc17-ac3-oc16 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc17-ac3-oc16 mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff hoy-oc17-ac3-oc16 bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc17-ac3-oc16 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 180.0000 140.0000 """ if """ $(is_typelabel(dihedral,oc21-ac3-oc17-hoy)) """ then """ dihedral_coeff oc21-ac3-oc17-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc21-ac3-oc17-hoy aat 0.0000 84.7000 140.0000 """ """ dihedral_coeff oc21-ac3-oc17-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc21-ac3-oc17-hoy mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff oc21-ac3-oc17-hoy bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc21-ac3-oc17-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 84.7000 140.0000 """ if """ $(is_typelabel(dihedral,hoy-oc17-ac3-oc21)) """ then """ dihedral_coeff hoy-oc17-ac3-oc21 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oc17-ac3-oc21 aat 0.0000 84.7000 140.0000 """ """ dihedral_coeff hoy-oc17-ac3-oc21 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc17-ac3-oc21 mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff hoy-oc17-ac3-oc21 bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc17-ac3-oc21 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 84.7000 140.0000 """ if """ $(is_typelabel(dihedral,oc19-ac3-oc17-hoy)) """ then """ dihedral_coeff oc19-ac3-oc17-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc19-ac3-oc17-hoy aat 0.0000 95.3000 140.0000 """ """ dihedral_coeff oc19-ac3-oc17-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc19-ac3-oc17-hoy mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff oc19-ac3-oc17-hoy bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc19-ac3-oc17-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.3000 140.0000 """ if """ $(is_typelabel(dihedral,hoy-oc17-ac3-oc19)) """ then """ dihedral_coeff hoy-oc17-ac3-oc19 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oc17-ac3-oc19 aat 0.0000 95.3000 140.0000 """ """ dihedral_coeff hoy-oc17-ac3-oc19 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc17-ac3-oc19 mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff hoy-oc17-ac3-oc19 bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc17-ac3-oc19 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.3000 140.0000 """ if """ $(is_typelabel(dihedral,oc20-ac3-oc17-hoy)) """ then """ dihedral_coeff oc20-ac3-oc17-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc20-ac3-oc17-hoy aat 0.0000 95.3000 140.0000 """ """ dihedral_coeff oc20-ac3-oc17-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc20-ac3-oc17-hoy mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff oc20-ac3-oc17-hoy bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc20-ac3-oc17-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.3000 140.0000 """ if """ $(is_typelabel(dihedral,hoy-oc17-ac3-oc20)) """ then """ dihedral_coeff hoy-oc17-ac3-oc20 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oc17-ac3-oc20 aat 0.0000 95.3000 140.0000 """ """ dihedral_coeff hoy-oc17-ac3-oc20 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc17-ac3-oc20 mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff hoy-oc17-ac3-oc20 bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc17-ac3-oc20 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.3000 140.0000 """ if """ $(is_typelabel(dihedral,oc18-ac3-oc20-hoy)) """ then """ dihedral_coeff oc18-ac3-oc20-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc18-ac3-oc20-hoy aat 0.0000 84.7000 140.0000 """ """ dihedral_coeff oc18-ac3-oc20-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc18-ac3-oc20-hoy mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff oc18-ac3-oc20-hoy bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc18-ac3-oc20-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 84.7000 140.0000 """ if """ $(is_typelabel(dihedral,hoy-oc20-ac3-oc18)) """ then """ dihedral_coeff hoy-oc20-ac3-oc18 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oc20-ac3-oc18 aat 0.0000 84.7000 140.0000 """ """ dihedral_coeff hoy-oc20-ac3-oc18 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc20-ac3-oc18 mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff hoy-oc20-ac3-oc18 bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc20-ac3-oc18 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 84.7000 140.0000 """ if """ $(is_typelabel(dihedral,oc16-ac3-oc20-hoy)) """ then """ dihedral_coeff oc16-ac3-oc20-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc16-ac3-oc20-hoy aat 0.0000 84.7000 140.0000 """ """ dihedral_coeff oc16-ac3-oc20-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc16-ac3-oc20-hoy mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff oc16-ac3-oc20-hoy bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc16-ac3-oc20-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 84.7000 140.0000 """ if """ $(is_typelabel(dihedral,hoy-oc20-ac3-oc16)) """ then """ dihedral_coeff hoy-oc20-ac3-oc16 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oc20-ac3-oc16 aat 0.0000 84.7000 140.0000 """ """ dihedral_coeff hoy-oc20-ac3-oc16 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc20-ac3-oc16 mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff hoy-oc20-ac3-oc16 bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc20-ac3-oc16 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 84.7000 140.0000 """ if """ $(is_typelabel(dihedral,oc21-ac3-oc20-hoy)) """ then """ dihedral_coeff oc21-ac3-oc20-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc21-ac3-oc20-hoy aat 0.0000 180.0000 140.0000 """ """ dihedral_coeff oc21-ac3-oc20-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc21-ac3-oc20-hoy mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff oc21-ac3-oc20-hoy bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc21-ac3-oc20-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 180.0000 140.0000 """ if """ $(is_typelabel(dihedral,hoy-oc20-ac3-oc21)) """ then """ dihedral_coeff hoy-oc20-ac3-oc21 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oc20-ac3-oc21 aat 0.0000 180.0000 140.0000 """ """ dihedral_coeff hoy-oc20-ac3-oc21 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc20-ac3-oc21 mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff hoy-oc20-ac3-oc21 bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc20-ac3-oc21 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 180.0000 140.0000 """ if """ $(is_typelabel(dihedral,oc19-ac3-oc20-hoy)) """ then """ dihedral_coeff oc19-ac3-oc20-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc19-ac3-oc20-hoy aat 0.0000 95.3000 140.0000 """ """ dihedral_coeff oc19-ac3-oc20-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc19-ac3-oc20-hoy mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff oc19-ac3-oc20-hoy bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc19-ac3-oc20-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.3000 140.0000 """ if """ $(is_typelabel(dihedral,hoy-oc20-ac3-oc19)) """ then """ dihedral_coeff hoy-oc20-ac3-oc19 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oc20-ac3-oc19 aat 0.0000 95.3000 140.0000 """ """ dihedral_coeff hoy-oc20-ac3-oc19 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc20-ac3-oc19 mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff hoy-oc20-ac3-oc19 bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc20-ac3-oc19 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.3000 140.0000 """ if """ $(is_typelabel(dihedral,oc17-ac3-oc20-hoy)) """ then """ dihedral_coeff oc17-ac3-oc20-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc17-ac3-oc20-hoy aat 0.0000 95.3000 140.0000 """ """ dihedral_coeff oc17-ac3-oc20-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc17-ac3-oc20-hoy mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff oc17-ac3-oc20-hoy bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff oc17-ac3-oc20-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.3000 140.0000 """ if """ $(is_typelabel(dihedral,hoy-oc20-ac3-oc17)) """ then """ dihedral_coeff hoy-oc20-ac3-oc17 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oc20-ac3-oc17 aat 0.0000 95.3000 140.0000 """ """ dihedral_coeff hoy-oc20-ac3-oc17 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc20-ac3-oc17 mbt 0.0000 0.0000 0.0000 1.9600 """ """ dihedral_coeff hoy-oc20-ac3-oc17 bb13 0.0000 1.9600 0.9290 """ """ dihedral_coeff hoy-oc20-ac3-oc17 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95.3000 140.0000 """ if """ $(is_typelabel(dihedral,oc12-sc3-oc12-sc2)) """ then """ dihedral_coeff oc12-sc3-oc12-sc2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc12-sc3-oc12-sc2 aat 0.0000 107.0000 139.0000 """ """ dihedral_coeff oc12-sc3-oc12-sc2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6900 1.6900 """ """ dihedral_coeff oc12-sc3-oc12-sc2 mbt 0.0000 0.0000 0.0000 1.6900 """ """ dihedral_coeff oc12-sc3-oc12-sc2 bb13 0.0000 1.6900 1.6900 """ """ dihedral_coeff oc12-sc3-oc12-sc2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 107.0000 139.0000 """ if """ $(is_typelabel(dihedral,sc2-oc12-sc3-oc12)) """ then """ dihedral_coeff sc2-oc12-sc3-oc12 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sc2-oc12-sc3-oc12 aat 0.0000 107.0000 139.0000 """ """ dihedral_coeff sc2-oc12-sc3-oc12 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6900 1.6900 """ """ dihedral_coeff sc2-oc12-sc3-oc12 mbt 0.0000 0.0000 0.0000 1.6900 """ """ dihedral_coeff sc2-oc12-sc3-oc12 bb13 0.0000 1.6900 1.6900 """ """ dihedral_coeff sc2-oc12-sc3-oc12 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 107.0000 139.0000 """ if """ $(is_typelabel(dihedral,oc12-sc3-oc12-sc3)) """ then """ dihedral_coeff oc12-sc3-oc12-sc3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc12-sc3-oc12-sc3 aat 0.0000 107.0000 174.5000 """ """ dihedral_coeff oc12-sc3-oc12-sc3 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6900 1.6900 """ """ dihedral_coeff oc12-sc3-oc12-sc3 mbt 0.0000 0.0000 0.0000 1.6900 """ """ dihedral_coeff oc12-sc3-oc12-sc3 bb13 0.0000 1.6900 1.6900 """ """ dihedral_coeff oc12-sc3-oc12-sc3 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 107.0000 174.5000 """ if """ $(is_typelabel(dihedral,sc3-oc12-sc3-oc12)) """ then """ dihedral_coeff sc3-oc12-sc3-oc12 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sc3-oc12-sc3-oc12 aat 0.0000 107.0000 174.5000 """ """ dihedral_coeff sc3-oc12-sc3-oc12 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6900 1.6900 """ """ dihedral_coeff sc3-oc12-sc3-oc12 mbt 0.0000 0.0000 0.0000 1.6900 """ """ dihedral_coeff sc3-oc12-sc3-oc12 bb13 0.0000 1.6900 1.6900 """ """ dihedral_coeff sc3-oc12-sc3-oc12 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 107.0000 174.5000 """ if """ $(is_typelabel(dihedral,oc14-sc3-oc12-sc3)) """ then """ dihedral_coeff oc14-sc3-oc12-sc3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc14-sc3-oc12-sc3 aat 0.0000 111.0000 174.5000 """ """ dihedral_coeff oc14-sc3-oc12-sc3 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6880 1.6900 """ """ dihedral_coeff oc14-sc3-oc12-sc3 mbt 0.0000 0.0000 0.0000 1.6900 """ """ dihedral_coeff oc14-sc3-oc12-sc3 bb13 0.0000 1.6880 1.6900 """ """ dihedral_coeff oc14-sc3-oc12-sc3 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 111.0000 174.5000 """ if """ $(is_typelabel(dihedral,sc3-oc12-sc3-oc14)) """ then """ dihedral_coeff sc3-oc12-sc3-oc14 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sc3-oc12-sc3-oc14 aat 0.0000 111.0000 174.5000 """ """ dihedral_coeff sc3-oc12-sc3-oc14 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6880 1.6900 """ """ dihedral_coeff sc3-oc12-sc3-oc14 mbt 0.0000 0.0000 0.0000 1.6900 """ """ dihedral_coeff sc3-oc12-sc3-oc14 bb13 0.0000 1.6880 1.6900 """ """ dihedral_coeff sc3-oc12-sc3-oc14 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 111.0000 174.5000 """ if """ $(is_typelabel(dihedral,oc7-ac2-oc10-hoc)) """ then """ dihedral_coeff oc7-ac2-oc10-hoc 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc7-ac2-oc10-hoc aat 0.0000 180.0000 115.0000 """ """ dihedral_coeff oc7-ac2-oc10-hoc ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc7-ac2-oc10-hoc mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff oc7-ac2-oc10-hoc bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc7-ac2-oc10-hoc at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 180.0000 115.0000 """ if """ $(is_typelabel(dihedral,hoc-oc10-ac2-oc7)) """ then """ dihedral_coeff hoc-oc10-ac2-oc7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoc-oc10-ac2-oc7 aat 0.0000 180.0000 115.0000 """ """ dihedral_coeff hoc-oc10-ac2-oc7 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc10-ac2-oc7 mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff hoc-oc10-ac2-oc7 bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc10-ac2-oc7 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 180.0000 115.0000 """ if """ $(is_typelabel(dihedral,oc9-ac2-oc10-hoc)) """ then """ dihedral_coeff oc9-ac2-oc10-hoc 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc9-ac2-oc10-hoc aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff oc9-ac2-oc10-hoc ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc9-ac2-oc10-hoc mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff oc9-ac2-oc10-hoc bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc9-ac2-oc10-hoc at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,hoc-oc10-ac2-oc9)) """ then """ dihedral_coeff hoc-oc10-ac2-oc9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoc-oc10-ac2-oc9 aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff hoc-oc10-ac2-oc9 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc10-ac2-oc9 mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff hoc-oc10-ac2-oc9 bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc10-ac2-oc9 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,oc6-ac2-oc10-hoc)) """ then """ dihedral_coeff oc6-ac2-oc10-hoc 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc6-ac2-oc10-hoc aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff oc6-ac2-oc10-hoc ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc6-ac2-oc10-hoc mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff oc6-ac2-oc10-hoc bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc6-ac2-oc10-hoc at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,hoc-oc10-ac2-oc6)) """ then """ dihedral_coeff hoc-oc10-ac2-oc6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoc-oc10-ac2-oc6 aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff hoc-oc10-ac2-oc6 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc10-ac2-oc6 mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff hoc-oc10-ac2-oc6 bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc10-ac2-oc6 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,oc8-ac2-oc10-hoc)) """ then """ dihedral_coeff oc8-ac2-oc10-hoc 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc8-ac2-oc10-hoc aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff oc8-ac2-oc10-hoc ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc8-ac2-oc10-hoc mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff oc8-ac2-oc10-hoc bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc8-ac2-oc10-hoc at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,hoc-oc10-ac2-oc8)) """ then """ dihedral_coeff hoc-oc10-ac2-oc8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoc-oc10-ac2-oc8 aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff hoc-oc10-ac2-oc8 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc10-ac2-oc8 mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff hoc-oc10-ac2-oc8 bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc10-ac2-oc8 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,oc5-ac2-oc10-hoc)) """ then """ dihedral_coeff oc5-ac2-oc10-hoc 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc5-ac2-oc10-hoc aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff oc5-ac2-oc10-hoc ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc5-ac2-oc10-hoc mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff oc5-ac2-oc10-hoc bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc5-ac2-oc10-hoc at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,hoc-oc10-ac2-oc5)) """ then """ dihedral_coeff hoc-oc10-ac2-oc5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoc-oc10-ac2-oc5 aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff hoc-oc10-ac2-oc5 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc10-ac2-oc5 mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff hoc-oc10-ac2-oc5 bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc10-ac2-oc5 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,oc10-ac2-oc7-hoc)) """ then """ dihedral_coeff oc10-ac2-oc7-hoc 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc10-ac2-oc7-hoc aat 0.0000 180.0000 115.0000 """ """ dihedral_coeff oc10-ac2-oc7-hoc ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc10-ac2-oc7-hoc mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff oc10-ac2-oc7-hoc bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc10-ac2-oc7-hoc at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 180.0000 115.0000 """ if """ $(is_typelabel(dihedral,hoc-oc7-ac2-oc10)) """ then """ dihedral_coeff hoc-oc7-ac2-oc10 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoc-oc7-ac2-oc10 aat 0.0000 180.0000 115.0000 """ """ dihedral_coeff hoc-oc7-ac2-oc10 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc7-ac2-oc10 mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff hoc-oc7-ac2-oc10 bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc7-ac2-oc10 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 180.0000 115.0000 """ if """ $(is_typelabel(dihedral,oc9-ac2-oc7-hoc)) """ then """ dihedral_coeff oc9-ac2-oc7-hoc 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc9-ac2-oc7-hoc aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff oc9-ac2-oc7-hoc ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc9-ac2-oc7-hoc mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff oc9-ac2-oc7-hoc bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc9-ac2-oc7-hoc at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,hoc-oc7-ac2-oc9)) """ then """ dihedral_coeff hoc-oc7-ac2-oc9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoc-oc7-ac2-oc9 aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff hoc-oc7-ac2-oc9 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc7-ac2-oc9 mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff hoc-oc7-ac2-oc9 bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc7-ac2-oc9 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,oc6-ac2-oc7-hoc)) """ then """ dihedral_coeff oc6-ac2-oc7-hoc 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc6-ac2-oc7-hoc aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff oc6-ac2-oc7-hoc ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc6-ac2-oc7-hoc mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff oc6-ac2-oc7-hoc bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc6-ac2-oc7-hoc at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,hoc-oc7-ac2-oc6)) """ then """ dihedral_coeff hoc-oc7-ac2-oc6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoc-oc7-ac2-oc6 aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff hoc-oc7-ac2-oc6 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc7-ac2-oc6 mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff hoc-oc7-ac2-oc6 bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc7-ac2-oc6 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,oc8-ac2-oc7-hoc)) """ then """ dihedral_coeff oc8-ac2-oc7-hoc 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc8-ac2-oc7-hoc aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff oc8-ac2-oc7-hoc ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc8-ac2-oc7-hoc mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff oc8-ac2-oc7-hoc bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc8-ac2-oc7-hoc at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,hoc-oc7-ac2-oc8)) """ then """ dihedral_coeff hoc-oc7-ac2-oc8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoc-oc7-ac2-oc8 aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff hoc-oc7-ac2-oc8 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc7-ac2-oc8 mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff hoc-oc7-ac2-oc8 bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc7-ac2-oc8 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,oc5-ac2-oc7-hoc)) """ then """ dihedral_coeff oc5-ac2-oc7-hoc 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc5-ac2-oc7-hoc aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff oc5-ac2-oc7-hoc ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc5-ac2-oc7-hoc mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff oc5-ac2-oc7-hoc bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc5-ac2-oc7-hoc at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,hoc-oc7-ac2-oc5)) """ then """ dihedral_coeff hoc-oc7-ac2-oc5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoc-oc7-ac2-oc5 aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff hoc-oc7-ac2-oc5 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc7-ac2-oc5 mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff hoc-oc7-ac2-oc5 bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc7-ac2-oc5 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,oc10-ac2-oc9-hoc)) """ then """ dihedral_coeff oc10-ac2-oc9-hoc 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc10-ac2-oc9-hoc aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff oc10-ac2-oc9-hoc ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc10-ac2-oc9-hoc mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff oc10-ac2-oc9-hoc bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc10-ac2-oc9-hoc at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,hoc-oc9-ac2-oc10)) """ then """ dihedral_coeff hoc-oc9-ac2-oc10 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoc-oc9-ac2-oc10 aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff hoc-oc9-ac2-oc10 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc9-ac2-oc10 mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff hoc-oc9-ac2-oc10 bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc9-ac2-oc10 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,oc7-ac2-oc9-hoc)) """ then """ dihedral_coeff oc7-ac2-oc9-hoc 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc7-ac2-oc9-hoc aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff oc7-ac2-oc9-hoc ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc7-ac2-oc9-hoc mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff oc7-ac2-oc9-hoc bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc7-ac2-oc9-hoc at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,hoc-oc9-ac2-oc7)) """ then """ dihedral_coeff hoc-oc9-ac2-oc7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoc-oc9-ac2-oc7 aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff hoc-oc9-ac2-oc7 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc9-ac2-oc7 mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff hoc-oc9-ac2-oc7 bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc9-ac2-oc7 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,oc6-ac2-oc9-hoc)) """ then """ dihedral_coeff oc6-ac2-oc9-hoc 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc6-ac2-oc9-hoc aat 0.0000 180.0000 115.0000 """ """ dihedral_coeff oc6-ac2-oc9-hoc ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc6-ac2-oc9-hoc mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff oc6-ac2-oc9-hoc bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc6-ac2-oc9-hoc at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 180.0000 115.0000 """ if """ $(is_typelabel(dihedral,hoc-oc9-ac2-oc6)) """ then """ dihedral_coeff hoc-oc9-ac2-oc6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoc-oc9-ac2-oc6 aat 0.0000 180.0000 115.0000 """ """ dihedral_coeff hoc-oc9-ac2-oc6 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc9-ac2-oc6 mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff hoc-oc9-ac2-oc6 bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc9-ac2-oc6 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 180.0000 115.0000 """ if """ $(is_typelabel(dihedral,oc8-ac2-oc9-hoc)) """ then """ dihedral_coeff oc8-ac2-oc9-hoc 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc8-ac2-oc9-hoc aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff oc8-ac2-oc9-hoc ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc8-ac2-oc9-hoc mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff oc8-ac2-oc9-hoc bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc8-ac2-oc9-hoc at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,hoc-oc9-ac2-oc8)) """ then """ dihedral_coeff hoc-oc9-ac2-oc8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoc-oc9-ac2-oc8 aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff hoc-oc9-ac2-oc8 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc9-ac2-oc8 mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff hoc-oc9-ac2-oc8 bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc9-ac2-oc8 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,oc5-ac2-oc9-hoc)) """ then """ dihedral_coeff oc5-ac2-oc9-hoc 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc5-ac2-oc9-hoc aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff oc5-ac2-oc9-hoc ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc5-ac2-oc9-hoc mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff oc5-ac2-oc9-hoc bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc5-ac2-oc9-hoc at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,hoc-oc9-ac2-oc5)) """ then """ dihedral_coeff hoc-oc9-ac2-oc5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoc-oc9-ac2-oc5 aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff hoc-oc9-ac2-oc5 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc9-ac2-oc5 mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff hoc-oc9-ac2-oc5 bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc9-ac2-oc5 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,oc10-ac2-oc6-hoc)) """ then """ dihedral_coeff oc10-ac2-oc6-hoc 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc10-ac2-oc6-hoc aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff oc10-ac2-oc6-hoc ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc10-ac2-oc6-hoc mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff oc10-ac2-oc6-hoc bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc10-ac2-oc6-hoc at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,hoc-oc6-ac2-oc10)) """ then """ dihedral_coeff hoc-oc6-ac2-oc10 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoc-oc6-ac2-oc10 aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff hoc-oc6-ac2-oc10 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc6-ac2-oc10 mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff hoc-oc6-ac2-oc10 bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc6-ac2-oc10 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,oc7-ac2-oc6-hoc)) """ then """ dihedral_coeff oc7-ac2-oc6-hoc 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc7-ac2-oc6-hoc aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff oc7-ac2-oc6-hoc ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc7-ac2-oc6-hoc mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff oc7-ac2-oc6-hoc bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc7-ac2-oc6-hoc at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,hoc-oc6-ac2-oc7)) """ then """ dihedral_coeff hoc-oc6-ac2-oc7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoc-oc6-ac2-oc7 aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff hoc-oc6-ac2-oc7 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc6-ac2-oc7 mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff hoc-oc6-ac2-oc7 bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc6-ac2-oc7 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,oc9-ac2-oc6-hoc)) """ then """ dihedral_coeff oc9-ac2-oc6-hoc 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc9-ac2-oc6-hoc aat 0.0000 180.0000 115.0000 """ """ dihedral_coeff oc9-ac2-oc6-hoc ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc9-ac2-oc6-hoc mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff oc9-ac2-oc6-hoc bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc9-ac2-oc6-hoc at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 180.0000 115.0000 """ if """ $(is_typelabel(dihedral,hoc-oc6-ac2-oc9)) """ then """ dihedral_coeff hoc-oc6-ac2-oc9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoc-oc6-ac2-oc9 aat 0.0000 180.0000 115.0000 """ """ dihedral_coeff hoc-oc6-ac2-oc9 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc6-ac2-oc9 mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff hoc-oc6-ac2-oc9 bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc6-ac2-oc9 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 180.0000 115.0000 """ if """ $(is_typelabel(dihedral,oc8-ac2-oc6-hoc)) """ then """ dihedral_coeff oc8-ac2-oc6-hoc 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc8-ac2-oc6-hoc aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff oc8-ac2-oc6-hoc ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc8-ac2-oc6-hoc mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff oc8-ac2-oc6-hoc bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc8-ac2-oc6-hoc at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,hoc-oc6-ac2-oc8)) """ then """ dihedral_coeff hoc-oc6-ac2-oc8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoc-oc6-ac2-oc8 aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff hoc-oc6-ac2-oc8 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc6-ac2-oc8 mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff hoc-oc6-ac2-oc8 bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc6-ac2-oc8 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,oc5-ac2-oc6-hoc)) """ then """ dihedral_coeff oc5-ac2-oc6-hoc 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc5-ac2-oc6-hoc aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff oc5-ac2-oc6-hoc ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc5-ac2-oc6-hoc mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff oc5-ac2-oc6-hoc bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc5-ac2-oc6-hoc at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,hoc-oc6-ac2-oc5)) """ then """ dihedral_coeff hoc-oc6-ac2-oc5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoc-oc6-ac2-oc5 aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff hoc-oc6-ac2-oc5 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc6-ac2-oc5 mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff hoc-oc6-ac2-oc5 bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc6-ac2-oc5 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,oc10-ac2-oc8-hoc)) """ then """ dihedral_coeff oc10-ac2-oc8-hoc 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc10-ac2-oc8-hoc aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff oc10-ac2-oc8-hoc ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc10-ac2-oc8-hoc mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff oc10-ac2-oc8-hoc bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc10-ac2-oc8-hoc at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,hoc-oc8-ac2-oc10)) """ then """ dihedral_coeff hoc-oc8-ac2-oc10 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoc-oc8-ac2-oc10 aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff hoc-oc8-ac2-oc10 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc8-ac2-oc10 mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff hoc-oc8-ac2-oc10 bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc8-ac2-oc10 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,oc7-ac2-oc8-hoc)) """ then """ dihedral_coeff oc7-ac2-oc8-hoc 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc7-ac2-oc8-hoc aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff oc7-ac2-oc8-hoc ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc7-ac2-oc8-hoc mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff oc7-ac2-oc8-hoc bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc7-ac2-oc8-hoc at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,hoc-oc8-ac2-oc7)) """ then """ dihedral_coeff hoc-oc8-ac2-oc7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoc-oc8-ac2-oc7 aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff hoc-oc8-ac2-oc7 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc8-ac2-oc7 mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff hoc-oc8-ac2-oc7 bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc8-ac2-oc7 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,oc9-ac2-oc8-hoc)) """ then """ dihedral_coeff oc9-ac2-oc8-hoc 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc9-ac2-oc8-hoc aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff oc9-ac2-oc8-hoc ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc9-ac2-oc8-hoc mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff oc9-ac2-oc8-hoc bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc9-ac2-oc8-hoc at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,hoc-oc8-ac2-oc9)) """ then """ dihedral_coeff hoc-oc8-ac2-oc9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoc-oc8-ac2-oc9 aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff hoc-oc8-ac2-oc9 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc8-ac2-oc9 mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff hoc-oc8-ac2-oc9 bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc8-ac2-oc9 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,oc6-ac2-oc8-hoc)) """ then """ dihedral_coeff oc6-ac2-oc8-hoc 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc6-ac2-oc8-hoc aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff oc6-ac2-oc8-hoc ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc6-ac2-oc8-hoc mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff oc6-ac2-oc8-hoc bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc6-ac2-oc8-hoc at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,hoc-oc8-ac2-oc6)) """ then """ dihedral_coeff hoc-oc8-ac2-oc6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoc-oc8-ac2-oc6 aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff hoc-oc8-ac2-oc6 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc8-ac2-oc6 mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff hoc-oc8-ac2-oc6 bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc8-ac2-oc6 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,oc5-ac2-oc8-hoc)) """ then """ dihedral_coeff oc5-ac2-oc8-hoc 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc5-ac2-oc8-hoc aat 0.0000 180.0000 115.0000 """ """ dihedral_coeff oc5-ac2-oc8-hoc ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc5-ac2-oc8-hoc mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff oc5-ac2-oc8-hoc bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc5-ac2-oc8-hoc at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 180.0000 115.0000 """ if """ $(is_typelabel(dihedral,hoc-oc8-ac2-oc5)) """ then """ dihedral_coeff hoc-oc8-ac2-oc5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoc-oc8-ac2-oc5 aat 0.0000 180.0000 115.0000 """ """ dihedral_coeff hoc-oc8-ac2-oc5 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc8-ac2-oc5 mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff hoc-oc8-ac2-oc5 bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc8-ac2-oc5 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 180.0000 115.0000 """ if """ $(is_typelabel(dihedral,oc10-ac2-oc5-hoc)) """ then """ dihedral_coeff oc10-ac2-oc5-hoc 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc10-ac2-oc5-hoc aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff oc10-ac2-oc5-hoc ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc10-ac2-oc5-hoc mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff oc10-ac2-oc5-hoc bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc10-ac2-oc5-hoc at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,hoc-oc5-ac2-oc10)) """ then """ dihedral_coeff hoc-oc5-ac2-oc10 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoc-oc5-ac2-oc10 aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff hoc-oc5-ac2-oc10 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc5-ac2-oc10 mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff hoc-oc5-ac2-oc10 bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc5-ac2-oc10 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,oc7-ac2-oc5-hoc)) """ then """ dihedral_coeff oc7-ac2-oc5-hoc 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc7-ac2-oc5-hoc aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff oc7-ac2-oc5-hoc ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc7-ac2-oc5-hoc mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff oc7-ac2-oc5-hoc bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc7-ac2-oc5-hoc at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,hoc-oc5-ac2-oc7)) """ then """ dihedral_coeff hoc-oc5-ac2-oc7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoc-oc5-ac2-oc7 aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff hoc-oc5-ac2-oc7 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc5-ac2-oc7 mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff hoc-oc5-ac2-oc7 bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc5-ac2-oc7 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,oc9-ac2-oc5-hoc)) """ then """ dihedral_coeff oc9-ac2-oc5-hoc 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc9-ac2-oc5-hoc aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff oc9-ac2-oc5-hoc ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc9-ac2-oc5-hoc mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff oc9-ac2-oc5-hoc bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc9-ac2-oc5-hoc at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,hoc-oc5-ac2-oc9)) """ then """ dihedral_coeff hoc-oc5-ac2-oc9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoc-oc5-ac2-oc9 aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff hoc-oc5-ac2-oc9 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc5-ac2-oc9 mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff hoc-oc5-ac2-oc9 bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc5-ac2-oc9 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,oc6-ac2-oc5-hoc)) """ then """ dihedral_coeff oc6-ac2-oc5-hoc 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc6-ac2-oc5-hoc aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff oc6-ac2-oc5-hoc ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc6-ac2-oc5-hoc mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff oc6-ac2-oc5-hoc bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc6-ac2-oc5-hoc at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,hoc-oc5-ac2-oc6)) """ then """ dihedral_coeff hoc-oc5-ac2-oc6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoc-oc5-ac2-oc6 aat 0.0000 90.0000 115.0000 """ """ dihedral_coeff hoc-oc5-ac2-oc6 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc5-ac2-oc6 mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff hoc-oc5-ac2-oc6 bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc5-ac2-oc6 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90.0000 115.0000 """ if """ $(is_typelabel(dihedral,oc8-ac2-oc5-hoc)) """ then """ dihedral_coeff oc8-ac2-oc5-hoc 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc8-ac2-oc5-hoc aat 0.0000 180.0000 115.0000 """ """ dihedral_coeff oc8-ac2-oc5-hoc ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc8-ac2-oc5-hoc mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff oc8-ac2-oc5-hoc bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff oc8-ac2-oc5-hoc at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 180.0000 115.0000 """ if """ $(is_typelabel(dihedral,hoc-oc5-ac2-oc8)) """ then """ dihedral_coeff hoc-oc5-ac2-oc8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoc-oc5-ac2-oc8 aat 0.0000 180.0000 115.0000 """ """ dihedral_coeff hoc-oc5-ac2-oc8 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc5-ac2-oc8 mbt 0.0000 0.0000 0.0000 2.0200 """ """ dihedral_coeff hoc-oc5-ac2-oc8 bb13 0.0000 2.0200 0.9290 """ """ dihedral_coeff hoc-oc5-ac2-oc8 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 180.0000 115.0000 """ if """ $(is_typelabel(dihedral,hoy-oc24-sc4-oc23)) """ then """ dihedral_coeff hoy-oc24-sc4-oc23 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oc24-sc4-oc23 aat 0.0000 115.0000 109.5000 """ """ dihedral_coeff hoy-oc24-sc4-oc23 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9450 1.6800 """ """ dihedral_coeff hoy-oc24-sc4-oc23 mbt 0.0000 0.0000 0.0000 1.6800 """ """ dihedral_coeff hoy-oc24-sc4-oc23 bb13 0.0000 0.9450 1.6800 """ """ dihedral_coeff hoy-oc24-sc4-oc23 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 115.0000 109.5000 """ if """ $(is_typelabel(dihedral,oc23-sc4-oc24-hoy)) """ then """ dihedral_coeff oc23-sc4-oc24-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc23-sc4-oc24-hoy aat 0.0000 115.0000 109.5000 """ """ dihedral_coeff oc23-sc4-oc24-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9450 1.6800 """ """ dihedral_coeff oc23-sc4-oc24-hoy mbt 0.0000 0.0000 0.0000 1.6800 """ """ dihedral_coeff oc23-sc4-oc24-hoy bb13 0.0000 0.9450 1.6800 """ """ dihedral_coeff oc23-sc4-oc24-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 115.0000 109.5000 """ if """ $(is_typelabel(dihedral,hoy-oc24-sc4-oc24)) """ then """ dihedral_coeff hoy-oc24-sc4-oc24 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoy-oc24-sc4-oc24 aat 0.0000 115.0000 109.5000 """ """ dihedral_coeff hoy-oc24-sc4-oc24 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9450 1.6800 """ """ dihedral_coeff hoy-oc24-sc4-oc24 mbt 0.0000 0.0000 0.0000 1.6800 """ """ dihedral_coeff hoy-oc24-sc4-oc24 bb13 0.0000 0.9450 1.6800 """ """ dihedral_coeff hoy-oc24-sc4-oc24 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 115.0000 109.5000 """ if """ $(is_typelabel(dihedral,oc24-sc4-oc24-hoy)) """ then """ dihedral_coeff oc24-sc4-oc24-hoy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc24-sc4-oc24-hoy aat 0.0000 115.0000 109.5000 """ """ dihedral_coeff oc24-sc4-oc24-hoy ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9450 1.6800 """ """ dihedral_coeff oc24-sc4-oc24-hoy mbt 0.0000 0.0000 0.0000 1.6800 """ """ dihedral_coeff oc24-sc4-oc24-hoy bb13 0.0000 0.9450 1.6800 """ """ dihedral_coeff oc24-sc4-oc24-hoy at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 115.0000 109.5000 """ if """ $(is_typelabel(dihedral,oc24-sc4-oc23-sc4)) """ then """ dihedral_coeff oc24-sc4-oc23-sc4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc24-sc4-oc23-sc4 aat 0.0000 109.5000 149.0000 """ """ dihedral_coeff oc24-sc4-oc23-sc4 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6800 1.6800 """ """ dihedral_coeff oc24-sc4-oc23-sc4 mbt 0.0000 0.0000 0.0000 1.6800 """ """ dihedral_coeff oc24-sc4-oc23-sc4 bb13 0.0000 1.6800 1.6800 """ """ dihedral_coeff oc24-sc4-oc23-sc4 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 149.0000 """ if """ $(is_typelabel(dihedral,sc4-oc23-sc4-oc24)) """ then """ dihedral_coeff sc4-oc23-sc4-oc24 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sc4-oc23-sc4-oc24 aat 0.0000 109.5000 149.0000 """ """ dihedral_coeff sc4-oc23-sc4-oc24 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6800 1.6800 """ """ dihedral_coeff sc4-oc23-sc4-oc24 mbt 0.0000 0.0000 0.0000 1.6800 """ """ dihedral_coeff sc4-oc23-sc4-oc24 bb13 0.0000 1.6800 1.6800 """ """ dihedral_coeff sc4-oc23-sc4-oc24 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 149.0000 """ if """ $(is_typelabel(dihedral,oc23-sc4-oc23-sc4)) """ then """ dihedral_coeff oc23-sc4-oc23-sc4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc23-sc4-oc23-sc4 aat 0.0000 109.5000 149.0000 """ """ dihedral_coeff oc23-sc4-oc23-sc4 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6800 1.6800 """ """ dihedral_coeff oc23-sc4-oc23-sc4 mbt 0.0000 0.0000 0.0000 1.6800 """ """ dihedral_coeff oc23-sc4-oc23-sc4 bb13 0.0000 1.6800 1.6800 """ """ dihedral_coeff oc23-sc4-oc23-sc4 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 149.0000 """ if """ $(is_typelabel(dihedral,sc4-oc23-sc4-oc23)) """ then """ dihedral_coeff sc4-oc23-sc4-oc23 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff sc4-oc23-sc4-oc23 aat 0.0000 109.5000 149.0000 """ """ dihedral_coeff sc4-oc23-sc4-oc23 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6800 1.6800 """ """ dihedral_coeff sc4-oc23-sc4-oc23 mbt 0.0000 0.0000 0.0000 1.6800 """ """ dihedral_coeff sc4-oc23-sc4-oc23 bb13 0.0000 1.6800 1.6800 """ """ dihedral_coeff sc4-oc23-sc4-oc23 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.5000 149.0000 """ if """ $(is_typelabel(dihedral,he1-ce1-oe1-ce1)) """ then """ dihedral_coeff he1-ce1-oe1-ce1 0.5302 0.0000 0.0000 0.0000 -0.3966 0.0000 """ """ dihedral_coeff he1-ce1-oe1-ce1 aat 0.0000 108.7280 106.0000 """ """ dihedral_coeff he1-ce1-oe1-ce1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0850 1.4050 """ """ dihedral_coeff he1-ce1-oe1-ce1 mbt 0.0000 0.0000 0.0000 1.4050 """ """ dihedral_coeff he1-ce1-oe1-ce1 bb13 0.0000 1.0850 1.4050 """ """ dihedral_coeff he1-ce1-oe1-ce1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 108.7280 106.0000 """ if """ $(is_typelabel(dihedral,ce1-oe1-ce1-he1)) """ then """ dihedral_coeff ce1-oe1-ce1-he1 0.5302 0.0000 0.0000 0.0000 -0.3966 0.0000 """ """ dihedral_coeff ce1-oe1-ce1-he1 aat 0.0000 108.7280 106.0000 """ """ dihedral_coeff ce1-oe1-ce1-he1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0850 1.4050 """ """ dihedral_coeff ce1-oe1-ce1-he1 mbt 0.0000 0.0000 0.0000 1.4050 """ """ dihedral_coeff ce1-oe1-ce1-he1 bb13 0.0000 1.0850 1.4050 """ """ dihedral_coeff ce1-oe1-ce1-he1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 108.7280 106.0000 """ if """ $(is_typelabel(dihedral,ce1-ce1-oe1-ce1)) """ then """ dihedral_coeff ce1-ce1-oe1-ce1 -0.5203 0.0000 -0.3028 0.0000 -0.3450 0.0000 """ """ dihedral_coeff ce1-ce1-oe1-ce1 aat 0.0000 107.5000 106.0000 """ """ dihedral_coeff ce1-ce1-oe1-ce1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.5150 1.4050 """ """ dihedral_coeff ce1-ce1-oe1-ce1 mbt 0.0000 0.0000 0.0000 1.4050 """ """ dihedral_coeff ce1-ce1-oe1-ce1 bb13 0.0000 1.5150 1.4050 """ """ dihedral_coeff ce1-ce1-oe1-ce1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 107.5000 106.0000 """ if """ $(is_typelabel(dihedral,ce1-oe1-ce1-ce1)) """ then """ dihedral_coeff ce1-oe1-ce1-ce1 -0.5203 0.0000 -0.3028 0.0000 -0.3450 0.0000 """ """ dihedral_coeff ce1-oe1-ce1-ce1 aat 0.0000 107.5000 106.0000 """ """ dihedral_coeff ce1-oe1-ce1-ce1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.5150 1.4050 """ """ dihedral_coeff ce1-oe1-ce1-ce1 mbt 0.0000 0.0000 0.0000 1.4050 """ """ dihedral_coeff ce1-oe1-ce1-ce1 bb13 0.0000 1.5150 1.4050 """ """ dihedral_coeff ce1-oe1-ce1-ce1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 107.5000 106.0000 """ if """ $(is_typelabel(dihedral,oe1-ce1-ce1-oe1)) """ then """ dihedral_coeff oe1-ce1-ce1-oe1 2.6500 0.0000 0.5000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oe1-ce1-ce1-oe1 aat 0.0000 107.5000 107.5000 """ """ dihedral_coeff oe1-ce1-ce1-oe1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4050 1.4050 """ """ dihedral_coeff oe1-ce1-ce1-oe1 mbt 0.0000 0.0000 0.0000 1.5150 """ """ dihedral_coeff oe1-ce1-ce1-oe1 bb13 0.0000 1.4050 1.4050 """ """ dihedral_coeff oe1-ce1-ce1-oe1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 107.5000 107.5000 """ if """ $(is_typelabel(dihedral,oe1-ce1-ce1-he1)) """ then """ dihedral_coeff oe1-ce1-ce1-he1 -0.1435 0.0000 0.2530 0.0000 -0.0905 0.0000 """ """ dihedral_coeff oe1-ce1-ce1-he1 aat 0.0000 107.5000 110.7700 """ """ dihedral_coeff oe1-ce1-ce1-he1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4050 1.0850 """ """ dihedral_coeff oe1-ce1-ce1-he1 mbt 0.0000 0.0000 0.0000 1.5150 """ """ dihedral_coeff oe1-ce1-ce1-he1 bb13 0.0000 1.4050 1.0850 """ """ dihedral_coeff oe1-ce1-ce1-he1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 107.5000 110.7700 """ if """ $(is_typelabel(dihedral,he1-ce1-ce1-oe1)) """ then """ dihedral_coeff he1-ce1-ce1-oe1 -0.1435 0.0000 0.2530 0.0000 -0.0905 0.0000 """ """ dihedral_coeff he1-ce1-ce1-oe1 aat 0.0000 107.5000 110.7700 """ """ dihedral_coeff he1-ce1-ce1-oe1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4050 1.0850 """ """ dihedral_coeff he1-ce1-ce1-oe1 mbt 0.0000 0.0000 0.0000 1.5150 """ """ dihedral_coeff he1-ce1-ce1-oe1 bb13 0.0000 1.4050 1.0850 """ """ dihedral_coeff he1-ce1-ce1-oe1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 107.5000 110.7700 """ if """ $(is_typelabel(dihedral,he1-ce1-ce1-he1)) """ then """ dihedral_coeff he1-ce1-ce1-he1 -0.1432 0.0000 0.0617 0.0000 -0.1083 0.0000 """ """ dihedral_coeff he1-ce1-ce1-he1 aat 0.0000 110.7700 110.7700 """ """ dihedral_coeff he1-ce1-ce1-he1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0850 1.0850 """ """ dihedral_coeff he1-ce1-ce1-he1 mbt 0.0000 0.0000 0.0000 1.5150 """ """ dihedral_coeff he1-ce1-ce1-he1 bb13 0.0000 1.0850 1.0850 """ """ dihedral_coeff he1-ce1-ce1-he1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.7700 110.7700 """ if """ $(is_typelabel(dihedral,oc3-ac1-oc3-ac1)) """ then """ dihedral_coeff oc3-ac1-oc3-ac1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc3-ac1-oc3-ac1 aat 0.0000 111.5000 156.7000 """ """ dihedral_coeff oc3-ac1-oc3-ac1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9800 1.9800 """ """ dihedral_coeff oc3-ac1-oc3-ac1 mbt 0.0000 0.0000 0.0000 1.9800 """ """ dihedral_coeff oc3-ac1-oc3-ac1 bb13 0.0000 1.9800 1.9800 """ """ dihedral_coeff oc3-ac1-oc3-ac1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 111.5000 156.7000 """ if """ $(is_typelabel(dihedral,ac1-oc3-ac1-oc3)) """ then """ dihedral_coeff ac1-oc3-ac1-oc3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ac1-oc3-ac1-oc3 aat 0.0000 111.5000 156.7000 """ """ dihedral_coeff ac1-oc3-ac1-oc3 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9800 1.9800 """ """ dihedral_coeff ac1-oc3-ac1-oc3 mbt 0.0000 0.0000 0.0000 1.9800 """ """ dihedral_coeff ac1-oc3-ac1-oc3 bb13 0.0000 1.9800 1.9800 """ """ dihedral_coeff ac1-oc3-ac1-oc3 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 111.5000 156.7000 """ dihedral_coeff ac1-oc3-ac1-oc3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 dihedral_coeff ac1-oc3-ac1-oc3 aat 0.0000 111.5000 156.7000 dihedral_coeff ac1-oc3-ac1-oc3 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9800 1.9800 dihedral_coeff ac1-oc3-ac1-oc3 mbt 0.0000 0.0000 0.0000 1.9800 dihedral_coeff ac1-oc3-ac1-oc3 bb13 0.0000 1.9800 1.9800 dihedral_coeff ac1-oc3-ac1-oc3 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 111.5000 156.7000 if """ $(is_typelabel(dihedral,oc4-ac1-oc3-ac1)) """ then """ dihedral_coeff oc4-ac1-oc3-ac1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc4-ac1-oc3-ac1 aat 0.0000 105.0000 156.7000 """ """ dihedral_coeff oc4-ac1-oc3-ac1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.8100 1.9800 """ """ dihedral_coeff oc4-ac1-oc3-ac1 mbt 0.0000 0.0000 0.0000 1.9800 """ """ dihedral_coeff oc4-ac1-oc3-ac1 bb13 0.0000 1.8100 1.9800 """ """ dihedral_coeff oc4-ac1-oc3-ac1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 105.0000 156.7000 """ if """ $(is_typelabel(dihedral,ac1-oc3-ac1-oc4)) """ then """ dihedral_coeff ac1-oc3-ac1-oc4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff ac1-oc3-ac1-oc4 aat 0.0000 105.0000 156.7000 """ """ dihedral_coeff ac1-oc3-ac1-oc4 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.8100 1.9800 """ """ dihedral_coeff ac1-oc3-ac1-oc4 mbt 0.0000 0.0000 0.0000 1.9800 """ """ dihedral_coeff ac1-oc3-ac1-oc4 bb13 0.0000 1.8100 1.9800 """ """ dihedral_coeff ac1-oc3-ac1-oc4 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 105.0000 156.7000 """ dihedral_coeff ac1-oc3-ac1-oc4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 dihedral_coeff ac1-oc3-ac1-oc4 aat 0.0000 105.0000 156.7000 dihedral_coeff ac1-oc3-ac1-oc4 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.8100 1.9800 dihedral_coeff ac1-oc3-ac1-oc4 mbt 0.0000 0.0000 0.0000 1.9800 dihedral_coeff ac1-oc3-ac1-oc4 bb13 0.0000 1.8100 1.9800 dihedral_coeff ac1-oc3-ac1-oc4 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 105.0000 156.7000 if """ $(is_typelabel(dihedral,oc3-ac1-oc4-hoc)) """ then """ dihedral_coeff oc3-ac1-oc4-hoc 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc3-ac1-oc4-hoc aat 0.0000 105.0000 115.0000 """ """ dihedral_coeff oc3-ac1-oc4-hoc ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9800 0.9290 """ """ dihedral_coeff oc3-ac1-oc4-hoc mbt 0.0000 0.0000 0.0000 1.8100 """ """ dihedral_coeff oc3-ac1-oc4-hoc bb13 0.0000 1.9800 0.9290 """ """ dihedral_coeff oc3-ac1-oc4-hoc at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 105.0000 115.0000 """ if """ $(is_typelabel(dihedral,hoc-oc4-ac1-oc3)) """ then """ dihedral_coeff hoc-oc4-ac1-oc3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoc-oc4-ac1-oc3 aat 0.0000 105.0000 115.0000 """ """ dihedral_coeff hoc-oc4-ac1-oc3 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9800 0.9290 """ """ dihedral_coeff hoc-oc4-ac1-oc3 mbt 0.0000 0.0000 0.0000 1.8100 """ """ dihedral_coeff hoc-oc4-ac1-oc3 bb13 0.0000 1.9800 0.9290 """ """ dihedral_coeff hoc-oc4-ac1-oc3 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 105.0000 115.0000 """ if """ $(is_typelabel(dihedral,oc4-ac1-oc4-hoc)) """ then """ dihedral_coeff oc4-ac1-oc4-hoc 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff oc4-ac1-oc4-hoc aat 0.0000 121.0000 115.0000 """ """ dihedral_coeff oc4-ac1-oc4-hoc ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.8100 0.9290 """ """ dihedral_coeff oc4-ac1-oc4-hoc mbt 0.0000 0.0000 0.0000 1.8100 """ """ dihedral_coeff oc4-ac1-oc4-hoc bb13 0.0000 1.8100 0.9290 """ """ dihedral_coeff oc4-ac1-oc4-hoc at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 121.0000 115.0000 """ if """ $(is_typelabel(dihedral,hoc-oc4-ac1-oc4)) """ then """ dihedral_coeff hoc-oc4-ac1-oc4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 """ """ dihedral_coeff hoc-oc4-ac1-oc4 aat 0.0000 121.0000 115.0000 """ """ dihedral_coeff hoc-oc4-ac1-oc4 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.8100 0.9290 """ """ dihedral_coeff hoc-oc4-ac1-oc4 mbt 0.0000 0.0000 0.0000 1.8100 """ """ dihedral_coeff hoc-oc4-ac1-oc4 bb13 0.0000 1.8100 0.9290 """ """ dihedral_coeff hoc-oc4-ac1-oc4 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 121.0000 115.0000 """ #=== END kim interactions ==================================== timestep $(0.00025*v__u_time) timestep 0.24999999999999997224 # Set up variables that are in metal units regardless of model's native units variable fmax_eVperA equal fmax/${_u_force} variable fmax_eVperA equal fmax/23.0605480120695 variable delx_A equal (xhi-xlo)/${_u_distance} variable delx_A equal (xhi-xlo)/1 variable dely_A equal (yhi-ylo)/${_u_distance} variable dely_A equal (yhi-ylo)/1 variable delz_A equal (zhi-zlo)/${_u_distance} variable delz_A equal (zhi-zlo)/1 variable xy_A equal xy/${_u_distance} variable xy_A equal xy/1 variable xz_A equal xz/${_u_distance} variable xz_A equal xz/1 variable yz_A equal yz/${_u_distance} variable yz_A equal yz/1 variable E_eV equal pe/${_u_energy} # Note that we will use thermo_modify norm yes later, so this is automatically per atom variable E_eV equal pe/23.0605480120695 variable pxx_bar equal pxx/${_u_pressure} variable pxx_bar equal pxx/0.986923266716013 variable pyy_bar equal pyy/${_u_pressure} variable pyy_bar equal pyy/0.986923266716013 variable pzz_bar equal pzz/${_u_pressure} variable pzz_bar equal pzz/0.986923266716013 variable pxy_bar equal pxy/${_u_pressure} variable pxy_bar equal pxy/0.986923266716013 variable pyz_bar equal pyz/${_u_pressure} variable pyz_bar equal pyz/0.986923266716013 variable pxz_bar equal pxz/${_u_pressure} variable pxz_bar equal pxz/0.986923266716013 thermo 1000 thermo_style custom step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar pe pxx pyy pzz pxy pxz pyz thermo_modify norm yes # Do a sequence of minimizations alternating between box minimization and # minimization of internal atom positions variable num loop 1 100 label minloop print "===========================" =========================== print "Minimization iteration: ${num} " Minimization iteration: 1 print "===========================" =========================== # Perform an isotropic energy scan variable xlo_orig string $(xlo) variable xlo_orig string -7.6314999999999999503 variable xhi_orig string $(xhi) variable xhi_orig string 7.6314999999999999503 variable ylo_orig string $(ylo) variable ylo_orig string -7.6314999999999999503 variable yhi_orig string $(yhi) variable yhi_orig string 7.6314999999999999503 variable zlo_orig string $(zlo) variable zlo_orig string -7.6314999999999999503 variable zhi_orig string $(zhi) variable zhi_orig string 7.6314999999999999503 variable xy_orig string $(xy) variable xy_orig string 0 variable xz_orig string $(xz) variable xz_orig string 0 variable yz_orig string $(yz) variable yz_orig string 0 variable minpress string 1e99 variable currscale equal 1+v_scalestep*(v_stepnum) variable stepnum loop -20 20 variable scalestep string 2.5e-4 label startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.593342500000000328 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.593342500000000328 7.593342500000000328 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.593342500000000328 7.593342500000000328 y final -7.593342500000000328 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.593342500000000328 7.593342500000000328 y final -7.593342500000000328 7.593342500000000328 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.593342500000000328 7.593342500000000328 y final -7.593342500000000328 7.593342500000000328 z final -7.593342500000000328 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.593342500000000328 7.593342500000000328 y final -7.593342500000000328 7.593342500000000328 z final -7.593342500000000328 7.593342500000000328 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.593342500000000328 7.593342500000000328 y final -7.593342500000000328 7.593342500000000328 z final -7.593342500000000328 7.593342500000000328 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.593342500000000328 7.593342500000000328 y final -7.593342500000000328 7.593342500000000328 z final -7.593342500000000328 7.593342500000000328 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.593342500000000328 7.593342500000000328 y final -7.593342500000000328 7.593342500000000328 z final -7.593342500000000328 7.593342500000000328 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.5933425 -7.6315 -7.6315) to (7.5933425 7.6315 7.6315) with tilt (0 0 0) triclinic box = (-7.5933425 -7.5933425 -7.6315) to (7.5933425 7.5933425 7.6315) with tilt (0 0 0) triclinic box = (-7.5933425 -7.5933425 -7.5933425) to (7.5933425 7.5933425 7.5933425) with tilt (0 0 0) triclinic box = (-7.5933425 -7.5933425 -7.5933425) to (7.5933425 7.5933425 7.5933425) with tilt (0 0 0) triclinic box = (-7.5933425 -7.5933425 -7.5933425) to (7.5933425 7.5933425 7.5933425) with tilt (0 0 0) triclinic box = (-7.5933425 -7.5933425 -7.5933425) to (7.5933425 7.5933425 7.5933425) with tilt (0 0 0) run 0 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM Project: doi:10.1007/s11837-011-0102-6 @Article{tadmor:elliott:2011, author = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker}, title = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels}, journal = {{JOM}}, year = 2011, volume = 63, number = 17, pages = {17}, doi = {10.1007/s11837-011-0102-6} } - OpenKIM potential: https://openkim.org/cite/SM_039297821658_001#item-citation CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29972194 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030350214 estimated relative force accuracy = 9.1398769e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 14 ghost atom cutoff = 14 binsize = 7, bins = 3 3 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lj/class2/coul/long, perpetual attributes: half, newton on pair build: half/bin/newton/tri stencil: half/bin/3d/tri bin: standard Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.8332233 -8.028223 -7122.7196 -7122.7196 -7122.7196 -0.010739309 -0.010739309 -0.010739309 -185.13522 -7029.5777 -7029.5777 -7029.5777 -0.010598874 -0.010598874 -0.010598874 Loop time of 4.539e-06 on 1 procs for 0 steps with 264 atoms 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.539e-06 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114836 ave 114836 max 114836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114836 Ave neighs/atom = 434.98485 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 7029.5776519709534114 variable argminscale string $(v_currscale) variable argminscale string 0.99499999999999999556 variable argminstep string $(v_stepnum) variable argminstep string -20 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5952503749999999982 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5952503749999999982 7.5952503749999999982 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5952503749999999982 7.5952503749999999982 y final -7.5952503749999999982 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5952503749999999982 7.5952503749999999982 y final -7.5952503749999999982 7.5952503749999999982 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5952503749999999982 7.5952503749999999982 y final -7.5952503749999999982 7.5952503749999999982 z final -7.5952503749999999982 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5952503749999999982 7.5952503749999999982 y final -7.5952503749999999982 7.5952503749999999982 z final -7.5952503749999999982 7.5952503749999999982 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5952503749999999982 7.5952503749999999982 y final -7.5952503749999999982 7.5952503749999999982 z final -7.5952503749999999982 7.5952503749999999982 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5952503749999999982 7.5952503749999999982 y final -7.5952503749999999982 7.5952503749999999982 z final -7.5952503749999999982 7.5952503749999999982 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5952503749999999982 7.5952503749999999982 y final -7.5952503749999999982 7.5952503749999999982 z final -7.5952503749999999982 7.5952503749999999982 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.5952504 -7.5933425 -7.5933425) to (7.5952504 7.5933425 7.5933425) with tilt (0 0 0) triclinic box = (-7.5952504 -7.5952504 -7.5933425) to (7.5952504 7.5952504 7.5933425) with tilt (0 0 0) triclinic box = (-7.5952504 -7.5952504 -7.5952504) to (7.5952504 7.5952504 7.5952504) with tilt (0 0 0) triclinic box = (-7.5952504 -7.5952504 -7.5952504) to (7.5952504 7.5952504 7.5952504) with tilt (0 0 0) triclinic box = (-7.5952504 -7.5952504 -7.5952504) to (7.5952504 7.5952504 7.5952504) with tilt (0 0 0) triclinic box = (-7.5952504 -7.5952504 -7.5952504) to (7.5952504 7.5952504 7.5952504) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29970937 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030369909 estimated relative force accuracy = 9.145808e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.8332732 -8.0281751 -7984.31 -7984.31 -7984.31 -0.010860154 -0.010860154 -0.010860154 -185.13412 -7879.9014 -7879.9014 -7879.9014 -0.010718139 -0.010718139 -0.010718139 Loop time of 1.743e-06 on 1 procs for 0 steps with 264 atoms 229.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.743e-06 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114764 ave 114764 max 114764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114764 Ave neighs/atom = 434.71212 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5971582500000005567 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5971582500000005567 7.5971582500000005567 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5971582500000005567 7.5971582500000005567 y final -7.5971582500000005567 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5971582500000005567 7.5971582500000005567 y final -7.5971582500000005567 7.5971582500000005567 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5971582500000005567 7.5971582500000005567 y final -7.5971582500000005567 7.5971582500000005567 z final -7.5971582500000005567 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5971582500000005567 7.5971582500000005567 y final -7.5971582500000005567 7.5971582500000005567 z final -7.5971582500000005567 7.5971582500000005567 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5971582500000005567 7.5971582500000005567 y final -7.5971582500000005567 7.5971582500000005567 z final -7.5971582500000005567 7.5971582500000005567 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5971582500000005567 7.5971582500000005567 y final -7.5971582500000005567 7.5971582500000005567 z final -7.5971582500000005567 7.5971582500000005567 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5971582500000005567 7.5971582500000005567 y final -7.5971582500000005567 7.5971582500000005567 z final -7.5971582500000005567 7.5971582500000005567 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.5971583 -7.5952504 -7.5952504) to (7.5971583 7.5952504 7.5952504) with tilt (0 0 0) triclinic box = (-7.5971583 -7.5971583 -7.5952504) to (7.5971583 7.5971583 7.5952504) with tilt (0 0 0) triclinic box = (-7.5971583 -7.5971583 -7.5971583) to (7.5971583 7.5971583 7.5971583) with tilt (0 0 0) triclinic box = (-7.5971583 -7.5971583 -7.5971583) to (7.5971583 7.5971583 7.5971583) with tilt (0 0 0) triclinic box = (-7.5971583 -7.5971583 -7.5971583) to (7.5971583 7.5971583 7.5971583) with tilt (0 0 0) triclinic box = (-7.5971583 -7.5971583 -7.5971583) to (7.5971583 7.5971583 7.5971583) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29969679 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030389617 estimated relative force accuracy = 9.151743e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.8333211 -8.0281207 -8842.71 -8842.71 -8842.71 -0.012105383 -0.012105384 -0.012105383 -185.13286 -8727.0762 -8727.0762 -8727.0762 -0.011947085 -0.011947085 -0.011947084 Loop time of 1.683e-06 on 1 procs for 0 steps with 264 atoms 237.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.683e-06 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114692 ave 114692 max 114692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114692 Ave neighs/atom = 434.43939 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5990661250000002269 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5990661250000002269 7.5990661250000002269 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5990661250000002269 7.5990661250000002269 y final -7.5990661250000002269 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5990661250000002269 7.5990661250000002269 y final -7.5990661250000002269 7.5990661250000002269 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5990661250000002269 7.5990661250000002269 y final -7.5990661250000002269 7.5990661250000002269 z final -7.5990661250000002269 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5990661250000002269 7.5990661250000002269 y final -7.5990661250000002269 7.5990661250000002269 z final -7.5990661250000002269 7.5990661250000002269 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5990661250000002269 7.5990661250000002269 y final -7.5990661250000002269 7.5990661250000002269 z final -7.5990661250000002269 7.5990661250000002269 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5990661250000002269 7.5990661250000002269 y final -7.5990661250000002269 7.5990661250000002269 z final -7.5990661250000002269 7.5990661250000002269 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5990661250000002269 7.5990661250000002269 y final -7.5990661250000002269 7.5990661250000002269 z final -7.5990661250000002269 7.5990661250000002269 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.5990661 -7.5971583 -7.5971583) to (7.5990661 7.5971583 7.5971583) with tilt (0 0 0) triclinic box = (-7.5990661 -7.5990661 -7.5971583) to (7.5990661 7.5990661 7.5971583) with tilt (0 0 0) triclinic box = (-7.5990661 -7.5990661 -7.5990661) to (7.5990661 7.5990661 7.5990661) with tilt (0 0 0) triclinic box = (-7.5990661 -7.5990661 -7.5990661) to (7.5990661 7.5990661 7.5990661) with tilt (0 0 0) triclinic box = (-7.5990661 -7.5990661 -7.5990661) to (7.5990661 7.5990661 7.5990661) with tilt (0 0 0) triclinic box = (-7.5990661 -7.5990661 -7.5990661) to (7.5990661 7.5990661 7.5990661) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29968422 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030409338 estimated relative force accuracy = 9.1576819e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.8333654 -8.0280617 -9698.239 -9698.239 -9698.239 -0.0098162613 -0.0098162615 -0.009816261 -185.1315 -9571.4177 -9571.4177 -9571.4177 -0.0096878966 -0.0096878969 -0.0096878964 Loop time of 1.042e-06 on 1 procs for 0 steps with 264 atoms 287.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.042e-06 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114548 ave 114548 max 114548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114548 Ave neighs/atom = 433.89394 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6009739999999998972 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6009739999999998972 7.6009739999999998972 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6009739999999998972 7.6009739999999998972 y final -7.6009739999999998972 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6009739999999998972 7.6009739999999998972 y final -7.6009739999999998972 7.6009739999999998972 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6009739999999998972 7.6009739999999998972 y final -7.6009739999999998972 7.6009739999999998972 z final -7.6009739999999998972 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6009739999999998972 7.6009739999999998972 y final -7.6009739999999998972 7.6009739999999998972 z final -7.6009739999999998972 7.6009739999999998972 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6009739999999998972 7.6009739999999998972 y final -7.6009739999999998972 7.6009739999999998972 z final -7.6009739999999998972 7.6009739999999998972 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6009739999999998972 7.6009739999999998972 y final -7.6009739999999998972 7.6009739999999998972 z final -7.6009739999999998972 7.6009739999999998972 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6009739999999998972 7.6009739999999998972 y final -7.6009739999999998972 7.6009739999999998972 z final -7.6009739999999998972 7.6009739999999998972 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.600974 -7.5990661 -7.5990661) to (7.600974 7.5990661 7.5990661) with tilt (0 0 0) triclinic box = (-7.600974 -7.600974 -7.5990661) to (7.600974 7.600974 7.5990661) with tilt (0 0 0) triclinic box = (-7.600974 -7.600974 -7.600974) to (7.600974 7.600974 7.600974) with tilt (0 0 0) triclinic box = (-7.600974 -7.600974 -7.600974) to (7.600974 7.600974 7.600974) with tilt (0 0 0) triclinic box = (-7.600974 -7.600974 -7.600974) to (7.600974 7.600974 7.600974) with tilt (0 0 0) triclinic box = (-7.600974 -7.600974 -7.600974) to (7.600974 7.600974 7.600974) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29967165 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030429072 estimated relative force accuracy = 9.1636247e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.8334095 -8.0279975 -10550.934 -10550.934 -10550.934 -0.011062173 -0.011062173 -0.011062173 -185.13002 -10412.962 -10412.962 -10412.962 -0.010917516 -0.010917516 -0.010917516 Loop time of 1.914e-06 on 1 procs for 0 steps with 264 atoms 209.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.914e-06 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114476 ave 114476 max 114476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114476 Ave neighs/atom = 433.62121 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6028818749999995674 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6028818749999995674 7.6028818749999995674 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6028818749999995674 7.6028818749999995674 y final -7.6028818749999995674 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6028818749999995674 7.6028818749999995674 y final -7.6028818749999995674 7.6028818749999995674 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6028818749999995674 7.6028818749999995674 y final -7.6028818749999995674 7.6028818749999995674 z final -7.6028818749999995674 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6028818749999995674 7.6028818749999995674 y final -7.6028818749999995674 7.6028818749999995674 z final -7.6028818749999995674 7.6028818749999995674 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6028818749999995674 7.6028818749999995674 y final -7.6028818749999995674 7.6028818749999995674 z final -7.6028818749999995674 7.6028818749999995674 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6028818749999995674 7.6028818749999995674 y final -7.6028818749999995674 7.6028818749999995674 z final -7.6028818749999995674 7.6028818749999995674 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6028818749999995674 7.6028818749999995674 y final -7.6028818749999995674 7.6028818749999995674 z final -7.6028818749999995674 7.6028818749999995674 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.6028819 -7.600974 -7.600974) to (7.6028819 7.600974 7.600974) with tilt (0 0 0) triclinic box = (-7.6028819 -7.6028819 -7.600974) to (7.6028819 7.6028819 7.600974) with tilt (0 0 0) triclinic box = (-7.6028819 -7.6028819 -7.6028819) to (7.6028819 7.6028819 7.6028819) with tilt (0 0 0) triclinic box = (-7.6028819 -7.6028819 -7.6028819) to (7.6028819 7.6028819 7.6028819) with tilt (0 0 0) triclinic box = (-7.6028819 -7.6028819 -7.6028819) to (7.6028819 7.6028819 7.6028819) with tilt (0 0 0) triclinic box = (-7.6028819 -7.6028819 -7.6028819) to (7.6028819 7.6028819 7.6028819) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29965908 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030448819 estimated relative force accuracy = 9.1695714e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.8334481 -8.0279276 -11400.793 -11400.793 -11400.793 -0.01160908 -0.01160908 -0.011609079 -185.12841 -11251.708 -11251.708 -11251.708 -0.011457271 -0.011457271 -0.011457271 Loop time of 1.633e-06 on 1 procs for 0 steps with 264 atoms 306.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.633e-06 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114452 ave 114452 max 114452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114452 Ave neighs/atom = 433.5303 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6047897500000001259 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6047897500000001259 7.6047897500000001259 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6047897500000001259 7.6047897500000001259 y final -7.6047897500000001259 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6047897500000001259 7.6047897500000001259 y final -7.6047897500000001259 7.6047897500000001259 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6047897500000001259 7.6047897500000001259 y final -7.6047897500000001259 7.6047897500000001259 z final -7.6047897500000001259 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6047897500000001259 7.6047897500000001259 y final -7.6047897500000001259 7.6047897500000001259 z final -7.6047897500000001259 7.6047897500000001259 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6047897500000001259 7.6047897500000001259 y final -7.6047897500000001259 7.6047897500000001259 z final -7.6047897500000001259 7.6047897500000001259 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6047897500000001259 7.6047897500000001259 y final -7.6047897500000001259 7.6047897500000001259 z final -7.6047897500000001259 7.6047897500000001259 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6047897500000001259 7.6047897500000001259 y final -7.6047897500000001259 7.6047897500000001259 z final -7.6047897500000001259 7.6047897500000001259 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.6047898 -7.6028819 -7.6028819) to (7.6047898 7.6028819 7.6028819) with tilt (0 0 0) triclinic box = (-7.6047898 -7.6047898 -7.6028819) to (7.6047898 7.6047898 7.6028819) with tilt (0 0 0) triclinic box = (-7.6047898 -7.6047898 -7.6047898) to (7.6047898 7.6047898 7.6047898) with tilt (0 0 0) triclinic box = (-7.6047898 -7.6047898 -7.6047898) to (7.6047898 7.6047898 7.6047898) with tilt (0 0 0) triclinic box = (-7.6047898 -7.6047898 -7.6047898) to (7.6047898 7.6047898 7.6047898) with tilt (0 0 0) triclinic box = (-7.6047898 -7.6047898 -7.6047898) to (7.6047898 7.6047898 7.6047898) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29964651 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030468579 estimated relative force accuracy = 9.175522e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.8334881 -8.0278496 -12247.169 -12247.169 -12247.169 -0.010915467 -0.010915467 -0.010915466 -185.12661 -12087.016 -12087.016 -12087.016 -0.010772728 -0.010772729 -0.010772728 Loop time of 1.283e-06 on 1 procs for 0 steps with 264 atoms 311.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.283e-06 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114380 ave 114380 max 114380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114380 Ave neighs/atom = 433.25758 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6066976249999997961 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6066976249999997961 7.6066976249999997961 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6066976249999997961 7.6066976249999997961 y final -7.6066976249999997961 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6066976249999997961 7.6066976249999997961 y final -7.6066976249999997961 7.6066976249999997961 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6066976249999997961 7.6066976249999997961 y final -7.6066976249999997961 7.6066976249999997961 z final -7.6066976249999997961 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6066976249999997961 7.6066976249999997961 y final -7.6066976249999997961 7.6066976249999997961 z final -7.6066976249999997961 7.6066976249999997961 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6066976249999997961 7.6066976249999997961 y final -7.6066976249999997961 7.6066976249999997961 z final -7.6066976249999997961 7.6066976249999997961 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6066976249999997961 7.6066976249999997961 y final -7.6066976249999997961 7.6066976249999997961 z final -7.6066976249999997961 7.6066976249999997961 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6066976249999997961 7.6066976249999997961 y final -7.6066976249999997961 7.6066976249999997961 z final -7.6066976249999997961 7.6066976249999997961 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.6066976 -7.6047898 -7.6047898) to (7.6066976 7.6047898 7.6047898) with tilt (0 0 0) triclinic box = (-7.6066976 -7.6066976 -7.6047898) to (7.6066976 7.6066976 7.6047898) with tilt (0 0 0) triclinic box = (-7.6066976 -7.6066976 -7.6066976) to (7.6066976 7.6066976 7.6066976) with tilt (0 0 0) triclinic box = (-7.6066976 -7.6066976 -7.6066976) to (7.6066976 7.6066976 7.6066976) with tilt (0 0 0) triclinic box = (-7.6066976 -7.6066976 -7.6066976) to (7.6066976 7.6066976 7.6066976) with tilt (0 0 0) triclinic box = (-7.6066976 -7.6066976 -7.6066976) to (7.6066976 7.6066976 7.6066976) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29963394 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030488352 estimated relative force accuracy = 9.1814765e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.8335246 -8.0277598 -13088.845 -13088.845 -13088.845 -0.010969217 -0.010969217 -0.010969216 -185.12454 -12917.686 -12917.686 -12917.686 -0.010825776 -0.010825775 -0.010825774 Loop time of 1.653e-06 on 1 procs for 0 steps with 264 atoms 242.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.653e-06 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114284 ave 114284 max 114284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114284 Ave neighs/atom = 432.89394 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6086055000000003545 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6086055000000003545 7.6086055000000003545 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6086055000000003545 7.6086055000000003545 y final -7.6086055000000003545 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6086055000000003545 7.6086055000000003545 y final -7.6086055000000003545 7.6086055000000003545 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6086055000000003545 7.6086055000000003545 y final -7.6086055000000003545 7.6086055000000003545 z final -7.6086055000000003545 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6086055000000003545 7.6086055000000003545 y final -7.6086055000000003545 7.6086055000000003545 z final -7.6086055000000003545 7.6086055000000003545 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6086055000000003545 7.6086055000000003545 y final -7.6086055000000003545 7.6086055000000003545 z final -7.6086055000000003545 7.6086055000000003545 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6086055000000003545 7.6086055000000003545 y final -7.6086055000000003545 7.6086055000000003545 z final -7.6086055000000003545 7.6086055000000003545 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6086055000000003545 7.6086055000000003545 y final -7.6086055000000003545 7.6086055000000003545 z final -7.6086055000000003545 7.6086055000000003545 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.6086055 -7.6066976 -7.6066976) to (7.6086055 7.6066976 7.6066976) with tilt (0 0 0) triclinic box = (-7.6086055 -7.6086055 -7.6066976) to (7.6086055 7.6086055 7.6066976) with tilt (0 0 0) triclinic box = (-7.6086055 -7.6086055 -7.6086055) to (7.6086055 7.6086055 7.6086055) with tilt (0 0 0) triclinic box = (-7.6086055 -7.6086055 -7.6086055) to (7.6086055 7.6086055 7.6086055) with tilt (0 0 0) triclinic box = (-7.6086055 -7.6086055 -7.6086055) to (7.6086055 7.6086055 7.6086055) with tilt (0 0 0) triclinic box = (-7.6086055 -7.6086055 -7.6086055) to (7.6086055 7.6086055 7.6086055) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29962138 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030508137 estimated relative force accuracy = 9.1874349e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.8335576 -8.0276737 -13929.917 -13929.917 -13929.917 -0.011388977 -0.011388976 -0.011388976 -185.12255 -13747.759 -13747.759 -13747.759 -0.011240046 -0.011240046 -0.011240045 Loop time of 1.092e-06 on 1 procs for 0 steps with 264 atoms 274.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.092e-06 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114212 ave 114212 max 114212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114212 Ave neighs/atom = 432.62121 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6105133750000000248 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6105133750000000248 7.6105133750000000248 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6105133750000000248 7.6105133750000000248 y final -7.6105133750000000248 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6105133750000000248 7.6105133750000000248 y final -7.6105133750000000248 7.6105133750000000248 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6105133750000000248 7.6105133750000000248 y final -7.6105133750000000248 7.6105133750000000248 z final -7.6105133750000000248 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6105133750000000248 7.6105133750000000248 y final -7.6105133750000000248 7.6105133750000000248 z final -7.6105133750000000248 7.6105133750000000248 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6105133750000000248 7.6105133750000000248 y final -7.6105133750000000248 7.6105133750000000248 z final -7.6105133750000000248 7.6105133750000000248 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6105133750000000248 7.6105133750000000248 y final -7.6105133750000000248 7.6105133750000000248 z final -7.6105133750000000248 7.6105133750000000248 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6105133750000000248 7.6105133750000000248 y final -7.6105133750000000248 7.6105133750000000248 z final -7.6105133750000000248 7.6105133750000000248 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.6105134 -7.6086055 -7.6086055) to (7.6105134 7.6086055 7.6086055) with tilt (0 0 0) triclinic box = (-7.6105134 -7.6105134 -7.6086055) to (7.6105134 7.6105134 7.6086055) with tilt (0 0 0) triclinic box = (-7.6105134 -7.6105134 -7.6105134) to (7.6105134 7.6105134 7.6105134) with tilt (0 0 0) triclinic box = (-7.6105134 -7.6105134 -7.6105134) to (7.6105134 7.6105134 7.6105134) with tilt (0 0 0) triclinic box = (-7.6105134 -7.6105134 -7.6105134) to (7.6105134 7.6105134 7.6105134) with tilt (0 0 0) triclinic box = (-7.6105134 -7.6105134 -7.6105134) to (7.6105134 7.6105134 7.6105134) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29960882 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030527936 estimated relative force accuracy = 9.1933972e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.8335923 -8.0275804 -14768.279 -14768.279 -14768.279 -0.012008556 -0.012008556 -0.012008555 -185.1204 -14575.159 -14575.159 -14575.159 -0.011851524 -0.011851524 -0.011851522 Loop time of 1.062e-06 on 1 procs for 0 steps with 264 atoms 282.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.062e-06 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114092 ave 114092 max 114092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114092 Ave neighs/atom = 432.16667 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6124212500000005832 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6124212500000005832 7.6124212500000005832 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6124212500000005832 7.6124212500000005832 y final -7.6124212500000005832 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6124212500000005832 7.6124212500000005832 y final -7.6124212500000005832 7.6124212500000005832 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6124212500000005832 7.6124212500000005832 y final -7.6124212500000005832 7.6124212500000005832 z final -7.6124212500000005832 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6124212500000005832 7.6124212500000005832 y final -7.6124212500000005832 7.6124212500000005832 z final -7.6124212500000005832 7.6124212500000005832 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6124212500000005832 7.6124212500000005832 y final -7.6124212500000005832 7.6124212500000005832 z final -7.6124212500000005832 7.6124212500000005832 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6124212500000005832 7.6124212500000005832 y final -7.6124212500000005832 7.6124212500000005832 z final -7.6124212500000005832 7.6124212500000005832 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6124212500000005832 7.6124212500000005832 y final -7.6124212500000005832 7.6124212500000005832 z final -7.6124212500000005832 7.6124212500000005832 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.6124213 -7.6105134 -7.6105134) to (7.6124213 7.6105134 7.6105134) with tilt (0 0 0) triclinic box = (-7.6124213 -7.6124213 -7.6105134) to (7.6124213 7.6124213 7.6105134) with tilt (0 0 0) triclinic box = (-7.6124213 -7.6124213 -7.6124213) to (7.6124213 7.6124213 7.6124213) with tilt (0 0 0) triclinic box = (-7.6124213 -7.6124213 -7.6124213) to (7.6124213 7.6124213 7.6124213) with tilt (0 0 0) triclinic box = (-7.6124213 -7.6124213 -7.6124213) to (7.6124213 7.6124213 7.6124213) with tilt (0 0 0) triclinic box = (-7.6124213 -7.6124213 -7.6124213) to (7.6124213 7.6124213 7.6124213) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29959626 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030547747 estimated relative force accuracy = 9.1993633e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.8336209 -8.0274791 -15602.545 -15602.545 -15602.545 -0.012236873 -0.012236873 -0.012236871 -185.11807 -15398.515 -15398.515 -15398.515 -0.012076854 -0.012076854 -0.012076853 Loop time of 1.252e-06 on 1 procs for 0 steps with 264 atoms 319.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.252e-06 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114044 ave 114044 max 114044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114044 Ave neighs/atom = 431.98485 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6143291250000002535 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6143291250000002535 7.6143291250000002535 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6143291250000002535 7.6143291250000002535 y final -7.6143291250000002535 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6143291250000002535 7.6143291250000002535 y final -7.6143291250000002535 7.6143291250000002535 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6143291250000002535 7.6143291250000002535 y final -7.6143291250000002535 7.6143291250000002535 z final -7.6143291250000002535 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6143291250000002535 7.6143291250000002535 y final -7.6143291250000002535 7.6143291250000002535 z final -7.6143291250000002535 7.6143291250000002535 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6143291250000002535 7.6143291250000002535 y final -7.6143291250000002535 7.6143291250000002535 z final -7.6143291250000002535 7.6143291250000002535 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6143291250000002535 7.6143291250000002535 y final -7.6143291250000002535 7.6143291250000002535 z final -7.6143291250000002535 7.6143291250000002535 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6143291250000002535 7.6143291250000002535 y final -7.6143291250000002535 7.6143291250000002535 z final -7.6143291250000002535 7.6143291250000002535 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.6143291 -7.6124213 -7.6124213) to (7.6143291 7.6124213 7.6124213) with tilt (0 0 0) triclinic box = (-7.6143291 -7.6143291 -7.6124213) to (7.6143291 7.6143291 7.6124213) with tilt (0 0 0) triclinic box = (-7.6143291 -7.6143291 -7.6143291) to (7.6143291 7.6143291 7.6143291) with tilt (0 0 0) triclinic box = (-7.6143291 -7.6143291 -7.6143291) to (7.6143291 7.6143291 7.6143291) with tilt (0 0 0) triclinic box = (-7.6143291 -7.6143291 -7.6143291) to (7.6143291 7.6143291 7.6143291) with tilt (0 0 0) triclinic box = (-7.6143291 -7.6143291 -7.6143291) to (7.6143291 7.6143291 7.6143291) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2995837 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030567572 estimated relative force accuracy = 9.2053334e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.8336472 -8.0273751 -16434.705 -16434.705 -16434.705 -0.010625602 -0.010625602 -0.010625601 -185.11567 -16219.793 -16219.793 -16219.793 -0.010486654 -0.010486654 -0.010486653 Loop time of 1.102e-06 on 1 procs for 0 steps with 264 atoms 181.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.102e-06 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 113900 ave 113900 max 113900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 113900 Ave neighs/atom = 431.43939 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6162369999999999237 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6162369999999999237 7.6162369999999999237 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6162369999999999237 7.6162369999999999237 y final -7.6162369999999999237 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6162369999999999237 7.6162369999999999237 y final -7.6162369999999999237 7.6162369999999999237 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6162369999999999237 7.6162369999999999237 y final -7.6162369999999999237 7.6162369999999999237 z final -7.6162369999999999237 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6162369999999999237 7.6162369999999999237 y final -7.6162369999999999237 7.6162369999999999237 z final -7.6162369999999999237 7.6162369999999999237 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6162369999999999237 7.6162369999999999237 y final -7.6162369999999999237 7.6162369999999999237 z final -7.6162369999999999237 7.6162369999999999237 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6162369999999999237 7.6162369999999999237 y final -7.6162369999999999237 7.6162369999999999237 z final -7.6162369999999999237 7.6162369999999999237 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6162369999999999237 7.6162369999999999237 y final -7.6162369999999999237 7.6162369999999999237 z final -7.6162369999999999237 7.6162369999999999237 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.616237 -7.6143291 -7.6143291) to (7.616237 7.6143291 7.6143291) with tilt (0 0 0) triclinic box = (-7.616237 -7.616237 -7.6143291) to (7.616237 7.616237 7.6143291) with tilt (0 0 0) triclinic box = (-7.616237 -7.616237 -7.616237) to (7.616237 7.616237 7.616237) with tilt (0 0 0) triclinic box = (-7.616237 -7.616237 -7.616237) to (7.616237 7.616237 7.616237) with tilt (0 0 0) triclinic box = (-7.616237 -7.616237 -7.616237) to (7.616237 7.616237 7.616237) with tilt (0 0 0) triclinic box = (-7.616237 -7.616237 -7.616237) to (7.616237 7.616237 7.616237) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29957114 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030587409 estimated relative force accuracy = 9.2113073e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.833674 -8.0272674 -17264.947 -17264.947 -17264.947 -0.011844665 -0.011844665 -0.011844664 -185.11319 -17039.178 -17039.178 -17039.178 -0.011689775 -0.011689775 -0.011689774 Loop time of 1.282e-06 on 1 procs for 0 steps with 264 atoms 156.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.282e-06 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 113804 ave 113804 max 113804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 113804 Ave neighs/atom = 431.07576 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.618144874999999594 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.618144874999999594 7.618144874999999594 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.618144874999999594 7.618144874999999594 y final -7.618144874999999594 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.618144874999999594 7.618144874999999594 y final -7.618144874999999594 7.618144874999999594 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.618144874999999594 7.618144874999999594 y final -7.618144874999999594 7.618144874999999594 z final -7.618144874999999594 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.618144874999999594 7.618144874999999594 y final -7.618144874999999594 7.618144874999999594 z final -7.618144874999999594 7.618144874999999594 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.618144874999999594 7.618144874999999594 y final -7.618144874999999594 7.618144874999999594 z final -7.618144874999999594 7.618144874999999594 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.618144874999999594 7.618144874999999594 y final -7.618144874999999594 7.618144874999999594 z final -7.618144874999999594 7.618144874999999594 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.618144874999999594 7.618144874999999594 y final -7.618144874999999594 7.618144874999999594 z final -7.618144874999999594 7.618144874999999594 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.6181449 -7.616237 -7.616237) to (7.6181449 7.616237 7.616237) with tilt (0 0 0) triclinic box = (-7.6181449 -7.6181449 -7.616237) to (7.6181449 7.6181449 7.616237) with tilt (0 0 0) triclinic box = (-7.6181449 -7.6181449 -7.6181449) to (7.6181449 7.6181449 7.6181449) with tilt (0 0 0) triclinic box = (-7.6181449 -7.6181449 -7.6181449) to (7.6181449 7.6181449 7.6181449) with tilt (0 0 0) triclinic box = (-7.6181449 -7.6181449 -7.6181449) to (7.6181449 7.6181449 7.6181449) with tilt (0 0 0) triclinic box = (-7.6181449 -7.6181449 -7.6181449) to (7.6181449 7.6181449 7.6181449) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29955859 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030607259 estimated relative force accuracy = 9.2172851e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.8336953 -8.0271502 -18091.026 -18091.026 -18091.026 -0.011910307 -0.011910307 -0.011910306 -185.11048 -17854.455 -17854.455 -17854.455 -0.011754559 -0.011754559 -0.011754558 Loop time of 1.293e-06 on 1 procs for 0 steps with 264 atoms 154.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.293e-06 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 113732 ave 113732 max 113732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 113732 Ave neighs/atom = 430.80303 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6200527500000001524 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6200527500000001524 7.6200527500000001524 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6200527500000001524 7.6200527500000001524 y final -7.6200527500000001524 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6200527500000001524 7.6200527500000001524 y final -7.6200527500000001524 7.6200527500000001524 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6200527500000001524 7.6200527500000001524 y final -7.6200527500000001524 7.6200527500000001524 z final -7.6200527500000001524 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6200527500000001524 7.6200527500000001524 y final -7.6200527500000001524 7.6200527500000001524 z final -7.6200527500000001524 7.6200527500000001524 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6200527500000001524 7.6200527500000001524 y final -7.6200527500000001524 7.6200527500000001524 z final -7.6200527500000001524 7.6200527500000001524 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6200527500000001524 7.6200527500000001524 y final -7.6200527500000001524 7.6200527500000001524 z final -7.6200527500000001524 7.6200527500000001524 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6200527500000001524 7.6200527500000001524 y final -7.6200527500000001524 7.6200527500000001524 z final -7.6200527500000001524 7.6200527500000001524 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.6200528 -7.6181449 -7.6181449) to (7.6200528 7.6181449 7.6181449) with tilt (0 0 0) triclinic box = (-7.6200528 -7.6200528 -7.6181449) to (7.6200528 7.6200528 7.6181449) with tilt (0 0 0) triclinic box = (-7.6200528 -7.6200528 -7.6200528) to (7.6200528 7.6200528 7.6200528) with tilt (0 0 0) triclinic box = (-7.6200528 -7.6200528 -7.6200528) to (7.6200528 7.6200528 7.6200528) with tilt (0 0 0) triclinic box = (-7.6200528 -7.6200528 -7.6200528) to (7.6200528 7.6200528 7.6200528) with tilt (0 0 0) triclinic box = (-7.6200528 -7.6200528 -7.6200528) to (7.6200528 7.6200528 7.6200528) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29954604 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030627122 estimated relative force accuracy = 9.2232669e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.8337145 -8.0270328 -18915.734 -18915.734 -18915.734 -0.009562624 -0.0095626243 -0.0095626226 -185.10778 -18668.378 -18668.378 -18668.378 -0.0094375762 -0.0094375764 -0.0094375747 Loop time of 1.152e-06 on 1 procs for 0 steps with 264 atoms 173.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.152e-06 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 113708 ave 113708 max 113708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 113708 Ave neighs/atom = 430.71212 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6219606249999998226 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6219606249999998226 7.6219606249999998226 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6219606249999998226 7.6219606249999998226 y final -7.6219606249999998226 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6219606249999998226 7.6219606249999998226 y final -7.6219606249999998226 7.6219606249999998226 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6219606249999998226 7.6219606249999998226 y final -7.6219606249999998226 7.6219606249999998226 z final -7.6219606249999998226 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6219606249999998226 7.6219606249999998226 y final -7.6219606249999998226 7.6219606249999998226 z final -7.6219606249999998226 7.6219606249999998226 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6219606249999998226 7.6219606249999998226 y final -7.6219606249999998226 7.6219606249999998226 z final -7.6219606249999998226 7.6219606249999998226 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6219606249999998226 7.6219606249999998226 y final -7.6219606249999998226 7.6219606249999998226 z final -7.6219606249999998226 7.6219606249999998226 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6219606249999998226 7.6219606249999998226 y final -7.6219606249999998226 7.6219606249999998226 z final -7.6219606249999998226 7.6219606249999998226 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.6219606 -7.6200528 -7.6200528) to (7.6219606 7.6200528 7.6200528) with tilt (0 0 0) triclinic box = (-7.6219606 -7.6219606 -7.6200528) to (7.6219606 7.6219606 7.6200528) with tilt (0 0 0) triclinic box = (-7.6219606 -7.6219606 -7.6219606) to (7.6219606 7.6219606 7.6219606) with tilt (0 0 0) triclinic box = (-7.6219606 -7.6219606 -7.6219606) to (7.6219606 7.6219606 7.6219606) with tilt (0 0 0) triclinic box = (-7.6219606 -7.6219606 -7.6219606) to (7.6219606 7.6219606 7.6219606) with tilt (0 0 0) triclinic box = (-7.6219606 -7.6219606 -7.6219606) to (7.6219606 7.6219606 7.6219606) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29953349 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030646998 estimated relative force accuracy = 9.2292525e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.8337324 -8.0269078 -19737.002 -19737.002 -19737.002 -0.010415226 -0.010415226 -0.010415224 -185.10489 -19478.906 -19478.906 -19478.906 -0.010279029 -0.010279029 -0.010279027 Loop time of 1.022e-06 on 1 procs for 0 steps with 264 atoms 195.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.022e-06 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 113612 ave 113612 max 113612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 113612 Ave neighs/atom = 430.34848 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6238685000000003811 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6238685000000003811 7.6238685000000003811 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6238685000000003811 7.6238685000000003811 y final -7.6238685000000003811 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6238685000000003811 7.6238685000000003811 y final -7.6238685000000003811 7.6238685000000003811 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6238685000000003811 7.6238685000000003811 y final -7.6238685000000003811 7.6238685000000003811 z final -7.6238685000000003811 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6238685000000003811 7.6238685000000003811 y final -7.6238685000000003811 7.6238685000000003811 z final -7.6238685000000003811 7.6238685000000003811 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6238685000000003811 7.6238685000000003811 y final -7.6238685000000003811 7.6238685000000003811 z final -7.6238685000000003811 7.6238685000000003811 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6238685000000003811 7.6238685000000003811 y final -7.6238685000000003811 7.6238685000000003811 z final -7.6238685000000003811 7.6238685000000003811 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6238685000000003811 7.6238685000000003811 y final -7.6238685000000003811 7.6238685000000003811 z final -7.6238685000000003811 7.6238685000000003811 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.6238685 -7.6219606 -7.6219606) to (7.6238685 7.6219606 7.6219606) with tilt (0 0 0) triclinic box = (-7.6238685 -7.6238685 -7.6219606) to (7.6238685 7.6238685 7.6219606) with tilt (0 0 0) triclinic box = (-7.6238685 -7.6238685 -7.6238685) to (7.6238685 7.6238685 7.6238685) with tilt (0 0 0) triclinic box = (-7.6238685 -7.6238685 -7.6238685) to (7.6238685 7.6238685 7.6238685) with tilt (0 0 0) triclinic box = (-7.6238685 -7.6238685 -7.6238685) to (7.6238685 7.6238685 7.6238685) with tilt (0 0 0) triclinic box = (-7.6238685 -7.6238685 -7.6238685) to (7.6238685 7.6238685 7.6238685) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29952094 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030666887 estimated relative force accuracy = 9.235242e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.833754 -8.0267763 -20555.357 -20555.357 -20555.357 -0.010800454 -0.010800454 -0.010800452 -185.10186 -20286.56 -20286.56 -20286.56 -0.010659219 -0.01065922 -0.010659218 Loop time of 1.032e-06 on 1 procs for 0 steps with 264 atoms 290.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.032e-06 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 113468 ave 113468 max 113468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 113468 Ave neighs/atom = 429.80303 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6257763750000000513 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6257763750000000513 7.6257763750000000513 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6257763750000000513 7.6257763750000000513 y final -7.6257763750000000513 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6257763750000000513 7.6257763750000000513 y final -7.6257763750000000513 7.6257763750000000513 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6257763750000000513 7.6257763750000000513 y final -7.6257763750000000513 7.6257763750000000513 z final -7.6257763750000000513 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6257763750000000513 7.6257763750000000513 y final -7.6257763750000000513 7.6257763750000000513 z final -7.6257763750000000513 7.6257763750000000513 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6257763750000000513 7.6257763750000000513 y final -7.6257763750000000513 7.6257763750000000513 z final -7.6257763750000000513 7.6257763750000000513 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6257763750000000513 7.6257763750000000513 y final -7.6257763750000000513 7.6257763750000000513 z final -7.6257763750000000513 7.6257763750000000513 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6257763750000000513 7.6257763750000000513 y final -7.6257763750000000513 7.6257763750000000513 z final -7.6257763750000000513 7.6257763750000000513 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.6257764 -7.6238685 -7.6238685) to (7.6257764 7.6238685 7.6238685) with tilt (0 0 0) triclinic box = (-7.6257764 -7.6257764 -7.6238685) to (7.6257764 7.6257764 7.6238685) with tilt (0 0 0) triclinic box = (-7.6257764 -7.6257764 -7.6257764) to (7.6257764 7.6257764 7.6257764) with tilt (0 0 0) triclinic box = (-7.6257764 -7.6257764 -7.6257764) to (7.6257764 7.6257764 7.6257764) with tilt (0 0 0) triclinic box = (-7.6257764 -7.6257764 -7.6257764) to (7.6257764 7.6257764 7.6257764) with tilt (0 0 0) triclinic box = (-7.6257764 -7.6257764 -7.6257764) to (7.6257764 7.6257764 7.6257764) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29950839 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030686789 estimated relative force accuracy = 9.2412353e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.8337659 -8.0266417 -21371.221 -21371.221 -21371.221 -0.009792272 -0.0097922713 -0.00979227 -185.09876 -21091.755 -21091.755 -21091.755 -0.0096642211 -0.0096642204 -0.0096642191 Loop time of 9.62e-07 on 1 procs for 0 steps with 264 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.62e-07 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 113348 ave 113348 max 113348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 113348 Ave neighs/atom = 429.34848 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6276842500000006098 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6276842500000006098 7.6276842500000006098 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6276842500000006098 7.6276842500000006098 y final -7.6276842500000006098 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6276842500000006098 7.6276842500000006098 y final -7.6276842500000006098 7.6276842500000006098 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6276842500000006098 7.6276842500000006098 y final -7.6276842500000006098 7.6276842500000006098 z final -7.6276842500000006098 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6276842500000006098 7.6276842500000006098 y final -7.6276842500000006098 7.6276842500000006098 z final -7.6276842500000006098 7.6276842500000006098 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6276842500000006098 7.6276842500000006098 y final -7.6276842500000006098 7.6276842500000006098 z final -7.6276842500000006098 7.6276842500000006098 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6276842500000006098 7.6276842500000006098 y final -7.6276842500000006098 7.6276842500000006098 z final -7.6276842500000006098 7.6276842500000006098 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6276842500000006098 7.6276842500000006098 y final -7.6276842500000006098 7.6276842500000006098 z final -7.6276842500000006098 7.6276842500000006098 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.6276843 -7.6257764 -7.6257764) to (7.6276843 7.6257764 7.6257764) with tilt (0 0 0) triclinic box = (-7.6276843 -7.6276843 -7.6257764) to (7.6276843 7.6276843 7.6257764) with tilt (0 0 0) triclinic box = (-7.6276843 -7.6276843 -7.6276843) to (7.6276843 7.6276843 7.6276843) with tilt (0 0 0) triclinic box = (-7.6276843 -7.6276843 -7.6276843) to (7.6276843 7.6276843 7.6276843) with tilt (0 0 0) triclinic box = (-7.6276843 -7.6276843 -7.6276843) to (7.6276843 7.6276843 7.6276843) with tilt (0 0 0) triclinic box = (-7.6276843 -7.6276843 -7.6276843) to (7.6276843 7.6276843 7.6276843) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29949585 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030706704 estimated relative force accuracy = 9.2472326e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.8337764 -8.0264971 -22183.305 -22183.305 -22183.305 -0.01068533 -0.010685329 -0.010685328 -185.09542 -21893.22 -21893.22 -21893.22 -0.010545601 -0.0105456 -0.010545599 Loop time of 1.002e-06 on 1 procs for 0 steps with 264 atoms 199.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.002e-06 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 113228 ave 113228 max 113228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 113228 Ave neighs/atom = 428.89394 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.62959212500000028 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.62959212500000028 7.62959212500000028 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.62959212500000028 7.62959212500000028 y final -7.62959212500000028 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.62959212500000028 7.62959212500000028 y final -7.62959212500000028 7.62959212500000028 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.62959212500000028 7.62959212500000028 y final -7.62959212500000028 7.62959212500000028 z final -7.62959212500000028 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.62959212500000028 7.62959212500000028 y final -7.62959212500000028 7.62959212500000028 z final -7.62959212500000028 7.62959212500000028 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.62959212500000028 7.62959212500000028 y final -7.62959212500000028 7.62959212500000028 z final -7.62959212500000028 7.62959212500000028 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.62959212500000028 7.62959212500000028 y final -7.62959212500000028 7.62959212500000028 z final -7.62959212500000028 7.62959212500000028 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.62959212500000028 7.62959212500000028 y final -7.62959212500000028 7.62959212500000028 z final -7.62959212500000028 7.62959212500000028 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.6295921 -7.6276843 -7.6276843) to (7.6295921 7.6276843 7.6276843) with tilt (0 0 0) triclinic box = (-7.6295921 -7.6295921 -7.6276843) to (7.6295921 7.6295921 7.6276843) with tilt (0 0 0) triclinic box = (-7.6295921 -7.6295921 -7.6295921) to (7.6295921 7.6295921 7.6295921) with tilt (0 0 0) triclinic box = (-7.6295921 -7.6295921 -7.6295921) to (7.6295921 7.6295921 7.6295921) with tilt (0 0 0) triclinic box = (-7.6295921 -7.6295921 -7.6295921) to (7.6295921 7.6295921 7.6295921) with tilt (0 0 0) triclinic box = (-7.6295921 -7.6295921 -7.6295921) to (7.6295921 7.6295921 7.6295921) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2994833 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030726631 estimated relative force accuracy = 9.2532338e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.8337877 -8.0263479 -22993.202 -22993.202 -22993.202 -0.011303438 -0.011303437 -0.011303436 -185.09198 -22692.526 -22692.526 -22692.526 -0.011155626 -0.011155625 -0.011155624 Loop time of 9.42e-07 on 1 procs for 0 steps with 264 atoms 424.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.42e-07 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 113156 ave 113156 max 113156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 113156 Ave neighs/atom = 428.62121 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6314999999999999503 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6314999999999999503 7.6314999999999999503 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6314999999999999503 7.6314999999999999503 y final -7.6314999999999999503 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6314999999999999503 7.6314999999999999503 y final -7.6314999999999999503 7.6314999999999999503 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6314999999999999503 7.6314999999999999503 y final -7.6314999999999999503 7.6314999999999999503 z final -7.6314999999999999503 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6314999999999999503 7.6314999999999999503 y final -7.6314999999999999503 7.6314999999999999503 z final -7.6314999999999999503 7.6314999999999999503 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6314999999999999503 7.6314999999999999503 y final -7.6314999999999999503 7.6314999999999999503 z final -7.6314999999999999503 7.6314999999999999503 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6314999999999999503 7.6314999999999999503 y final -7.6314999999999999503 7.6314999999999999503 z final -7.6314999999999999503 7.6314999999999999503 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6314999999999999503 7.6314999999999999503 y final -7.6314999999999999503 7.6314999999999999503 z final -7.6314999999999999503 7.6314999999999999503 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.6315 -7.6295921 -7.6295921) to (7.6315 7.6295921 7.6295921) with tilt (0 0 0) triclinic box = (-7.6315 -7.6315 -7.6295921) to (7.6315 7.6315 7.6295921) with tilt (0 0 0) triclinic box = (-7.6315 -7.6315 -7.6315) to (7.6315 7.6315 7.6315) with tilt (0 0 0) triclinic box = (-7.6315 -7.6315 -7.6315) to (7.6315 7.6315 7.6315) with tilt (0 0 0) triclinic box = (-7.6315 -7.6315 -7.6315) to (7.6315 7.6315 7.6315) with tilt (0 0 0) triclinic box = (-7.6315 -7.6315 -7.6315) to (7.6315 7.6315 7.6315) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29947076 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030746572 estimated relative force accuracy = 9.2592388e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.8337924 -8.0262017 -23801.837 -23801.837 -23801.837 -0.01078319 -0.010783188 -0.010783188 -185.08861 -23490.587 -23490.587 -23490.587 -0.010642181 -0.01064218 -0.010642179 Loop time of 1.362e-06 on 1 procs for 0 steps with 264 atoms 220.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.362e-06 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 113156 ave 113156 max 113156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 113156 Ave neighs/atom = 428.62121 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6334078750000005087 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6334078750000005087 7.6334078750000005087 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6334078750000005087 7.6334078750000005087 y final -7.6334078750000005087 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6334078750000005087 7.6334078750000005087 y final -7.6334078750000005087 7.6334078750000005087 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6334078750000005087 7.6334078750000005087 y final -7.6334078750000005087 7.6334078750000005087 z final -7.6334078750000005087 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6334078750000005087 7.6334078750000005087 y final -7.6334078750000005087 7.6334078750000005087 z final -7.6334078750000005087 7.6334078750000005087 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6334078750000005087 7.6334078750000005087 y final -7.6334078750000005087 7.6334078750000005087 z final -7.6334078750000005087 7.6334078750000005087 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6334078750000005087 7.6334078750000005087 y final -7.6334078750000005087 7.6334078750000005087 z final -7.6334078750000005087 7.6334078750000005087 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6334078750000005087 7.6334078750000005087 y final -7.6334078750000005087 7.6334078750000005087 z final -7.6334078750000005087 7.6334078750000005087 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.6334079 -7.6315 -7.6315) to (7.6334079 7.6315 7.6315) with tilt (0 0 0) triclinic box = (-7.6334079 -7.6334079 -7.6315) to (7.6334079 7.6334079 7.6315) with tilt (0 0 0) triclinic box = (-7.6334079 -7.6334079 -7.6334079) to (7.6334079 7.6334079 7.6334079) with tilt (0 0 0) triclinic box = (-7.6334079 -7.6334079 -7.6334079) to (7.6334079 7.6334079 7.6334079) with tilt (0 0 0) triclinic box = (-7.6334079 -7.6334079 -7.6334079) to (7.6334079 7.6334079 7.6334079) with tilt (0 0 0) triclinic box = (-7.6334079 -7.6334079 -7.6334079) to (7.6334079 7.6334079 7.6334079) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29945822 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030766525 estimated relative force accuracy = 9.2652477e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.833794 -8.026046 -24607.16 -24607.16 -24607.16 -0.011799296 -0.011799295 -0.011799294 -185.08502 -24285.379 -24285.379 -24285.379 -0.011645 -0.011644999 -0.011644998 Loop time of 1.112e-06 on 1 procs for 0 steps with 264 atoms 269.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.112e-06 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 113060 ave 113060 max 113060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 113060 Ave neighs/atom = 428.25758 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6353157499999992908 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6353157499999992908 7.6353157499999992908 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6353157499999992908 7.6353157499999992908 y final -7.6353157499999992908 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6353157499999992908 7.6353157499999992908 y final -7.6353157499999992908 7.6353157499999992908 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6353157499999992908 7.6353157499999992908 y final -7.6353157499999992908 7.6353157499999992908 z final -7.6353157499999992908 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6353157499999992908 7.6353157499999992908 y final -7.6353157499999992908 7.6353157499999992908 z final -7.6353157499999992908 7.6353157499999992908 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6353157499999992908 7.6353157499999992908 y final -7.6353157499999992908 7.6353157499999992908 z final -7.6353157499999992908 7.6353157499999992908 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6353157499999992908 7.6353157499999992908 y final -7.6353157499999992908 7.6353157499999992908 z final -7.6353157499999992908 7.6353157499999992908 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6353157499999992908 7.6353157499999992908 y final -7.6353157499999992908 7.6353157499999992908 z final -7.6353157499999992908 7.6353157499999992908 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.6353157 -7.6334079 -7.6334079) to (7.6353157 7.6334079 7.6334079) with tilt (0 0 0) triclinic box = (-7.6353157 -7.6353157 -7.6334079) to (7.6353157 7.6353157 7.6334079) with tilt (0 0 0) triclinic box = (-7.6353157 -7.6353157 -7.6353157) to (7.6353157 7.6353157 7.6353157) with tilt (0 0 0) triclinic box = (-7.6353157 -7.6353157 -7.6353157) to (7.6353157 7.6353157 7.6353157) with tilt (0 0 0) triclinic box = (-7.6353157 -7.6353157 -7.6353157) to (7.6353157 7.6353157 7.6353157) with tilt (0 0 0) triclinic box = (-7.6353157 -7.6353157 -7.6353157) to (7.6353157 7.6353157 7.6353157) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29944568 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030786492 estimated relative force accuracy = 9.2712605e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.8337986 -8.0258872 -25410.163 -25410.163 -25410.163 -0.011251715 -0.011251714 -0.011251713 -185.08136 -25077.881 -25077.881 -25077.881 -0.011104579 -0.011104578 -0.011104577 Loop time of 1.232e-06 on 1 procs for 0 steps with 264 atoms 243.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.232e-06 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112964 ave 112964 max 112964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112964 Ave neighs/atom = 427.89394 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6372236249999998492 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6372236249999998492 7.6372236249999998492 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6372236249999998492 7.6372236249999998492 y final -7.6372236249999998492 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6372236249999998492 7.6372236249999998492 y final -7.6372236249999998492 7.6372236249999998492 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6372236249999998492 7.6372236249999998492 y final -7.6372236249999998492 7.6372236249999998492 z final -7.6372236249999998492 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6372236249999998492 7.6372236249999998492 y final -7.6372236249999998492 7.6372236249999998492 z final -7.6372236249999998492 7.6372236249999998492 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6372236249999998492 7.6372236249999998492 y final -7.6372236249999998492 7.6372236249999998492 z final -7.6372236249999998492 7.6372236249999998492 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6372236249999998492 7.6372236249999998492 y final -7.6372236249999998492 7.6372236249999998492 z final -7.6372236249999998492 7.6372236249999998492 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6372236249999998492 7.6372236249999998492 y final -7.6372236249999998492 7.6372236249999998492 z final -7.6372236249999998492 7.6372236249999998492 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.6372236 -7.6353157 -7.6353157) to (7.6372236 7.6353157 7.6353157) with tilt (0 0 0) triclinic box = (-7.6372236 -7.6372236 -7.6353157) to (7.6372236 7.6372236 7.6353157) with tilt (0 0 0) triclinic box = (-7.6372236 -7.6372236 -7.6372236) to (7.6372236 7.6372236 7.6372236) with tilt (0 0 0) triclinic box = (-7.6372236 -7.6372236 -7.6372236) to (7.6372236 7.6372236 7.6372236) with tilt (0 0 0) triclinic box = (-7.6372236 -7.6372236 -7.6372236) to (7.6372236 7.6372236 7.6372236) with tilt (0 0 0) triclinic box = (-7.6372236 -7.6372236 -7.6372236) to (7.6372236 7.6372236 7.6372236) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29943315 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030806471 estimated relative force accuracy = 9.2772772e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.8337923 -8.0257245 -26210.481 -26210.481 -26210.481 -0.011631844 -0.011631843 -0.011631842 -185.0776 -25867.733 -25867.733 -25867.733 -0.011479738 -0.011479737 -0.011479736 Loop time of 1.272e-06 on 1 procs for 0 steps with 264 atoms 314.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.272e-06 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112868 ave 112868 max 112868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112868 Ave neighs/atom = 427.5303 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6391314999999995194 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6391314999999995194 7.6391314999999995194 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6391314999999995194 7.6391314999999995194 y final -7.6391314999999995194 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6391314999999995194 7.6391314999999995194 y final -7.6391314999999995194 7.6391314999999995194 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6391314999999995194 7.6391314999999995194 y final -7.6391314999999995194 7.6391314999999995194 z final -7.6391314999999995194 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6391314999999995194 7.6391314999999995194 y final -7.6391314999999995194 7.6391314999999995194 z final -7.6391314999999995194 7.6391314999999995194 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6391314999999995194 7.6391314999999995194 y final -7.6391314999999995194 7.6391314999999995194 z final -7.6391314999999995194 7.6391314999999995194 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6391314999999995194 7.6391314999999995194 y final -7.6391314999999995194 7.6391314999999995194 z final -7.6391314999999995194 7.6391314999999995194 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6391314999999995194 7.6391314999999995194 y final -7.6391314999999995194 7.6391314999999995194 z final -7.6391314999999995194 7.6391314999999995194 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.6391315 -7.6372236 -7.6372236) to (7.6391315 7.6372236 7.6372236) with tilt (0 0 0) triclinic box = (-7.6391315 -7.6391315 -7.6372236) to (7.6391315 7.6391315 7.6372236) with tilt (0 0 0) triclinic box = (-7.6391315 -7.6391315 -7.6391315) to (7.6391315 7.6391315 7.6391315) with tilt (0 0 0) triclinic box = (-7.6391315 -7.6391315 -7.6391315) to (7.6391315 7.6391315 7.6391315) with tilt (0 0 0) triclinic box = (-7.6391315 -7.6391315 -7.6391315) to (7.6391315 7.6391315 7.6391315) with tilt (0 0 0) triclinic box = (-7.6391315 -7.6391315 -7.6391315) to (7.6391315 7.6391315 7.6391315) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29942061 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030826463 estimated relative force accuracy = 9.2832978e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.8337919 -8.0255474 -27006.137 -27006.137 -27006.137 -0.011832486 -0.011832485 -0.011832484 -185.07352 -26652.985 -26652.985 -26652.985 -0.011677756 -0.011677755 -0.011677754 Loop time of 9.91e-07 on 1 procs for 0 steps with 264 atoms 201.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.91e-07 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112796 ave 112796 max 112796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112796 Ave neighs/atom = 427.25758 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6410393750000000779 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6410393750000000779 7.6410393750000000779 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6410393750000000779 7.6410393750000000779 y final -7.6410393750000000779 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6410393750000000779 7.6410393750000000779 y final -7.6410393750000000779 7.6410393750000000779 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6410393750000000779 7.6410393750000000779 y final -7.6410393750000000779 7.6410393750000000779 z final -7.6410393750000000779 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6410393750000000779 7.6410393750000000779 y final -7.6410393750000000779 7.6410393750000000779 z final -7.6410393750000000779 7.6410393750000000779 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6410393750000000779 7.6410393750000000779 y final -7.6410393750000000779 7.6410393750000000779 z final -7.6410393750000000779 7.6410393750000000779 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6410393750000000779 7.6410393750000000779 y final -7.6410393750000000779 7.6410393750000000779 z final -7.6410393750000000779 7.6410393750000000779 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6410393750000000779 7.6410393750000000779 y final -7.6410393750000000779 7.6410393750000000779 z final -7.6410393750000000779 7.6410393750000000779 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.6410394 -7.6391315 -7.6391315) to (7.6410394 7.6391315 7.6391315) with tilt (0 0 0) triclinic box = (-7.6410394 -7.6410394 -7.6391315) to (7.6410394 7.6410394 7.6391315) with tilt (0 0 0) triclinic box = (-7.6410394 -7.6410394 -7.6410394) to (7.6410394 7.6410394 7.6410394) with tilt (0 0 0) triclinic box = (-7.6410394 -7.6410394 -7.6410394) to (7.6410394 7.6410394 7.6410394) with tilt (0 0 0) triclinic box = (-7.6410394 -7.6410394 -7.6410394) to (7.6410394 7.6410394 7.6410394) with tilt (0 0 0) triclinic box = (-7.6410394 -7.6410394 -7.6410394) to (7.6410394 7.6410394 7.6410394) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29940808 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030846468 estimated relative force accuracy = 9.2893222e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.8337883 -8.0253697 -27800.214 -27800.214 -27800.214 -0.010867855 -0.010867853 -0.010867852 -185.06942 -27436.678 -27436.678 -27436.678 -0.010725739 -0.010725737 -0.010725736 Loop time of 1.853e-06 on 1 procs for 0 steps with 264 atoms 215.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.853e-06 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112772 ave 112772 max 112772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112772 Ave neighs/atom = 427.16667 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6429472500000006363 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6429472500000006363 7.6429472500000006363 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6429472500000006363 7.6429472500000006363 y final -7.6429472500000006363 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6429472500000006363 7.6429472500000006363 y final -7.6429472500000006363 7.6429472500000006363 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6429472500000006363 7.6429472500000006363 y final -7.6429472500000006363 7.6429472500000006363 z final -7.6429472500000006363 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6429472500000006363 7.6429472500000006363 y final -7.6429472500000006363 7.6429472500000006363 z final -7.6429472500000006363 7.6429472500000006363 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6429472500000006363 7.6429472500000006363 y final -7.6429472500000006363 7.6429472500000006363 z final -7.6429472500000006363 7.6429472500000006363 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6429472500000006363 7.6429472500000006363 y final -7.6429472500000006363 7.6429472500000006363 z final -7.6429472500000006363 7.6429472500000006363 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6429472500000006363 7.6429472500000006363 y final -7.6429472500000006363 7.6429472500000006363 z final -7.6429472500000006363 7.6429472500000006363 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.6429473 -7.6410394 -7.6410394) to (7.6429473 7.6410394 7.6410394) with tilt (0 0 0) triclinic box = (-7.6429473 -7.6429473 -7.6410394) to (7.6429473 7.6429473 7.6410394) with tilt (0 0 0) triclinic box = (-7.6429473 -7.6429473 -7.6429473) to (7.6429473 7.6429473 7.6429473) with tilt (0 0 0) triclinic box = (-7.6429473 -7.6429473 -7.6429473) to (7.6429473 7.6429473 7.6429473) with tilt (0 0 0) triclinic box = (-7.6429473 -7.6429473 -7.6429473) to (7.6429473 7.6429473 7.6429473) with tilt (0 0 0) triclinic box = (-7.6429473 -7.6429473 -7.6429473) to (7.6429473 7.6429473 7.6429473) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29939555 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030866486 estimated relative force accuracy = 9.2953506e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.8337795 -8.0251916 -28592.702 -28592.702 -28592.702 -0.011273956 -0.011273955 -0.011273954 -185.06532 -28218.803 -28218.803 -28218.803 -0.01112653 -0.011126529 -0.011126527 Loop time of 1.313e-06 on 1 procs for 0 steps with 264 atoms 380.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.313e-06 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112700 ave 112700 max 112700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112700 Ave neighs/atom = 426.89394 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6448551249999994184 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6448551249999994184 7.6448551249999994184 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6448551249999994184 7.6448551249999994184 y final -7.6448551249999994184 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6448551249999994184 7.6448551249999994184 y final -7.6448551249999994184 7.6448551249999994184 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6448551249999994184 7.6448551249999994184 y final -7.6448551249999994184 7.6448551249999994184 z final -7.6448551249999994184 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6448551249999994184 7.6448551249999994184 y final -7.6448551249999994184 7.6448551249999994184 z final -7.6448551249999994184 7.6448551249999994184 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6448551249999994184 7.6448551249999994184 y final -7.6448551249999994184 7.6448551249999994184 z final -7.6448551249999994184 7.6448551249999994184 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6448551249999994184 7.6448551249999994184 y final -7.6448551249999994184 7.6448551249999994184 z final -7.6448551249999994184 7.6448551249999994184 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6448551249999994184 7.6448551249999994184 y final -7.6448551249999994184 7.6448551249999994184 z final -7.6448551249999994184 7.6448551249999994184 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.6448551 -7.6429473 -7.6429473) to (7.6448551 7.6429473 7.6429473) with tilt (0 0 0) triclinic box = (-7.6448551 -7.6448551 -7.6429473) to (7.6448551 7.6448551 7.6429473) with tilt (0 0 0) triclinic box = (-7.6448551 -7.6448551 -7.6448551) to (7.6448551 7.6448551 7.6448551) with tilt (0 0 0) triclinic box = (-7.6448551 -7.6448551 -7.6448551) to (7.6448551 7.6448551 7.6448551) with tilt (0 0 0) triclinic box = (-7.6448551 -7.6448551 -7.6448551) to (7.6448551 7.6448551 7.6448551) with tilt (0 0 0) triclinic box = (-7.6448551 -7.6448551 -7.6448551) to (7.6448551 7.6448551 7.6448551) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29938302 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030886517 estimated relative force accuracy = 9.3013828e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.8337715 -8.0249763 -29375.285 -29375.285 -29375.285 -0.010749948 -0.010749947 -0.010749945 -185.06035 -28991.152 -28991.152 -28991.152 -0.010609374 -0.010609373 -0.010609371 Loop time of 1.893e-06 on 1 procs for 0 steps with 264 atoms 211.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.893e-06 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112556 ave 112556 max 112556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112556 Ave neighs/atom = 426.34848 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6467629999999999768 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6467629999999999768 7.6467629999999999768 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6467629999999999768 7.6467629999999999768 y final -7.6467629999999999768 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6467629999999999768 7.6467629999999999768 y final -7.6467629999999999768 7.6467629999999999768 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6467629999999999768 7.6467629999999999768 y final -7.6467629999999999768 7.6467629999999999768 z final -7.6467629999999999768 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6467629999999999768 7.6467629999999999768 y final -7.6467629999999999768 7.6467629999999999768 z final -7.6467629999999999768 7.6467629999999999768 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6467629999999999768 7.6467629999999999768 y final -7.6467629999999999768 7.6467629999999999768 z final -7.6467629999999999768 7.6467629999999999768 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6467629999999999768 7.6467629999999999768 y final -7.6467629999999999768 7.6467629999999999768 z final -7.6467629999999999768 7.6467629999999999768 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6467629999999999768 7.6467629999999999768 y final -7.6467629999999999768 7.6467629999999999768 z final -7.6467629999999999768 7.6467629999999999768 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.646763 -7.6448551 -7.6448551) to (7.646763 7.6448551 7.6448551) with tilt (0 0 0) triclinic box = (-7.646763 -7.646763 -7.6448551) to (7.646763 7.646763 7.6448551) with tilt (0 0 0) triclinic box = (-7.646763 -7.646763 -7.646763) to (7.646763 7.646763 7.646763) with tilt (0 0 0) triclinic box = (-7.646763 -7.646763 -7.646763) to (7.646763 7.646763 7.646763) with tilt (0 0 0) triclinic box = (-7.646763 -7.646763 -7.646763) to (7.646763 7.646763 7.646763) with tilt (0 0 0) triclinic box = (-7.646763 -7.646763 -7.646763) to (7.646763 7.646763 7.646763) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2993705 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.0003090656 estimated relative force accuracy = 9.3074189e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.8337619 -8.0247884 -30162.525 -30162.525 -30162.525 -0.011404712 -0.011404711 -0.011404709 -185.05602 -29768.097 -29768.097 -29768.097 -0.011255576 -0.011255575 -0.011255573 Loop time of 2.655e-06 on 1 procs for 0 steps with 264 atoms 339.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.655e-06 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112532 ave 112532 max 112532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112532 Ave neighs/atom = 426.25758 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6486708750000005352 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6486708750000005352 7.6486708750000005352 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6486708750000005352 7.6486708750000005352 y final -7.6486708750000005352 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6486708750000005352 7.6486708750000005352 y final -7.6486708750000005352 7.6486708750000005352 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6486708750000005352 7.6486708750000005352 y final -7.6486708750000005352 7.6486708750000005352 z final -7.6486708750000005352 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6486708750000005352 7.6486708750000005352 y final -7.6486708750000005352 7.6486708750000005352 z final -7.6486708750000005352 7.6486708750000005352 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6486708750000005352 7.6486708750000005352 y final -7.6486708750000005352 7.6486708750000005352 z final -7.6486708750000005352 7.6486708750000005352 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6486708750000005352 7.6486708750000005352 y final -7.6486708750000005352 7.6486708750000005352 z final -7.6486708750000005352 7.6486708750000005352 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6486708750000005352 7.6486708750000005352 y final -7.6486708750000005352 7.6486708750000005352 z final -7.6486708750000005352 7.6486708750000005352 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.6486709 -7.646763 -7.646763) to (7.6486709 7.646763 7.646763) with tilt (0 0 0) triclinic box = (-7.6486709 -7.6486709 -7.646763) to (7.6486709 7.6486709 7.646763) with tilt (0 0 0) triclinic box = (-7.6486709 -7.6486709 -7.6486709) to (7.6486709 7.6486709 7.6486709) with tilt (0 0 0) triclinic box = (-7.6486709 -7.6486709 -7.6486709) to (7.6486709 7.6486709 7.6486709) with tilt (0 0 0) triclinic box = (-7.6486709 -7.6486709 -7.6486709) to (7.6486709 7.6486709 7.6486709) with tilt (0 0 0) triclinic box = (-7.6486709 -7.6486709 -7.6486709) to (7.6486709 7.6486709 7.6486709) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29935797 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030926617 estimated relative force accuracy = 9.3134588e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.8337469 -8.0245881 -30945.212 -30945.212 -30945.212 -0.012271472 -0.012271471 -0.012271469 -185.0514 -30540.55 -30540.55 -30540.55 -0.012111001 -0.012111 -0.012110998 Loop time of 1.463e-06 on 1 procs for 0 steps with 264 atoms 273.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.463e-06 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112460 ave 112460 max 112460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112460 Ave neighs/atom = 425.98485 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6505787499999993173 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6505787499999993173 7.6505787499999993173 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6505787499999993173 7.6505787499999993173 y final -7.6505787499999993173 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6505787499999993173 7.6505787499999993173 y final -7.6505787499999993173 7.6505787499999993173 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6505787499999993173 7.6505787499999993173 y final -7.6505787499999993173 7.6505787499999993173 z final -7.6505787499999993173 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6505787499999993173 7.6505787499999993173 y final -7.6505787499999993173 7.6505787499999993173 z final -7.6505787499999993173 7.6505787499999993173 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6505787499999993173 7.6505787499999993173 y final -7.6505787499999993173 7.6505787499999993173 z final -7.6505787499999993173 7.6505787499999993173 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6505787499999993173 7.6505787499999993173 y final -7.6505787499999993173 7.6505787499999993173 z final -7.6505787499999993173 7.6505787499999993173 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6505787499999993173 7.6505787499999993173 y final -7.6505787499999993173 7.6505787499999993173 z final -7.6505787499999993173 7.6505787499999993173 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.6505787 -7.6486709 -7.6486709) to (7.6505787 7.6486709 7.6486709) with tilt (0 0 0) triclinic box = (-7.6505787 -7.6505787 -7.6486709) to (7.6505787 7.6505787 7.6486709) with tilt (0 0 0) triclinic box = (-7.6505787 -7.6505787 -7.6505787) to (7.6505787 7.6505787 7.6505787) with tilt (0 0 0) triclinic box = (-7.6505787 -7.6505787 -7.6505787) to (7.6505787 7.6505787 7.6505787) with tilt (0 0 0) triclinic box = (-7.6505787 -7.6505787 -7.6505787) to (7.6505787 7.6505787 7.6505787) with tilt (0 0 0) triclinic box = (-7.6505787 -7.6505787 -7.6505787) to (7.6505787 7.6505787 7.6505787) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29934545 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030946686 estimated relative force accuracy = 9.3195027e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.8337278 -8.0243805 -31725.265 -31725.265 -31725.265 -0.011655756 -0.011655756 -0.011655754 -185.04661 -31310.402 -31310.402 -31310.402 -0.011503337 -0.011503337 -0.011503335 Loop time of 1.954e-06 on 1 procs for 0 steps with 264 atoms 255.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.954e-06 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112436 ave 112436 max 112436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112436 Ave neighs/atom = 425.89394 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6524866249999998757 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6524866249999998757 7.6524866249999998757 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6524866249999998757 7.6524866249999998757 y final -7.6524866249999998757 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6524866249999998757 7.6524866249999998757 y final -7.6524866249999998757 7.6524866249999998757 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6524866249999998757 7.6524866249999998757 y final -7.6524866249999998757 7.6524866249999998757 z final -7.6524866249999998757 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6524866249999998757 7.6524866249999998757 y final -7.6524866249999998757 7.6524866249999998757 z final -7.6524866249999998757 7.6524866249999998757 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6524866249999998757 7.6524866249999998757 y final -7.6524866249999998757 7.6524866249999998757 z final -7.6524866249999998757 7.6524866249999998757 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6524866249999998757 7.6524866249999998757 y final -7.6524866249999998757 7.6524866249999998757 z final -7.6524866249999998757 7.6524866249999998757 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6524866249999998757 7.6524866249999998757 y final -7.6524866249999998757 7.6524866249999998757 z final -7.6524866249999998757 7.6524866249999998757 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.6524866 -7.6505787 -7.6505787) to (7.6524866 7.6505787 7.6505787) with tilt (0 0 0) triclinic box = (-7.6524866 -7.6524866 -7.6505787) to (7.6524866 7.6524866 7.6505787) with tilt (0 0 0) triclinic box = (-7.6524866 -7.6524866 -7.6524866) to (7.6524866 7.6524866 7.6524866) with tilt (0 0 0) triclinic box = (-7.6524866 -7.6524866 -7.6524866) to (7.6524866 7.6524866 7.6524866) with tilt (0 0 0) triclinic box = (-7.6524866 -7.6524866 -7.6524866) to (7.6524866 7.6524866 7.6524866) with tilt (0 0 0) triclinic box = (-7.6524866 -7.6524866 -7.6524866) to (7.6524866 7.6524866 7.6524866) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29933293 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030966769 estimated relative force accuracy = 9.3255504e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.8337113 -8.0241617 -32501.14 -32501.14 -32501.14 -0.0108859 -0.0108859 -0.010885898 -185.04157 -32076.131 -32076.131 -32076.131 -0.010743548 -0.010743548 -0.010743546 Loop time of 1.553e-06 on 1 procs for 0 steps with 264 atoms 322.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.553e-06 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112388 ave 112388 max 112388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112388 Ave neighs/atom = 425.71212 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.654394499999999546 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.654394499999999546 7.654394499999999546 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.654394499999999546 7.654394499999999546 y final -7.654394499999999546 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.654394499999999546 7.654394499999999546 y final -7.654394499999999546 7.654394499999999546 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.654394499999999546 7.654394499999999546 y final -7.654394499999999546 7.654394499999999546 z final -7.654394499999999546 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.654394499999999546 7.654394499999999546 y final -7.654394499999999546 7.654394499999999546 z final -7.654394499999999546 7.654394499999999546 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.654394499999999546 7.654394499999999546 y final -7.654394499999999546 7.654394499999999546 z final -7.654394499999999546 7.654394499999999546 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.654394499999999546 7.654394499999999546 y final -7.654394499999999546 7.654394499999999546 z final -7.654394499999999546 7.654394499999999546 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.654394499999999546 7.654394499999999546 y final -7.654394499999999546 7.654394499999999546 z final -7.654394499999999546 7.654394499999999546 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.6543945 -7.6524866 -7.6524866) to (7.6543945 7.6524866 7.6524866) with tilt (0 0 0) triclinic box = (-7.6543945 -7.6543945 -7.6524866) to (7.6543945 7.6543945 7.6524866) with tilt (0 0 0) triclinic box = (-7.6543945 -7.6543945 -7.6543945) to (7.6543945 7.6543945 7.6543945) with tilt (0 0 0) triclinic box = (-7.6543945 -7.6543945 -7.6543945) to (7.6543945 7.6543945 7.6543945) with tilt (0 0 0) triclinic box = (-7.6543945 -7.6543945 -7.6543945) to (7.6543945 7.6543945 7.6543945) with tilt (0 0 0) triclinic box = (-7.6543945 -7.6543945 -7.6543945) to (7.6543945 7.6543945 7.6543945) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29932041 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030986864 estimated relative force accuracy = 9.331602e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.8336908 -8.0239527 -33277.74 -33277.74 -33277.74 -0.011677365 -0.011677365 -0.011677363 -185.03675 -32842.576 -32842.576 -32842.576 -0.011524664 -0.011524663 -0.011524661 Loop time of 1.323e-06 on 1 procs for 0 steps with 264 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.323e-06 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112292 ave 112292 max 112292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112292 Ave neighs/atom = 425.34848 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6563023750000001044 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6563023750000001044 7.6563023750000001044 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6563023750000001044 7.6563023750000001044 y final -7.6563023750000001044 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6563023750000001044 7.6563023750000001044 y final -7.6563023750000001044 7.6563023750000001044 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6563023750000001044 7.6563023750000001044 y final -7.6563023750000001044 7.6563023750000001044 z final -7.6563023750000001044 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6563023750000001044 7.6563023750000001044 y final -7.6563023750000001044 7.6563023750000001044 z final -7.6563023750000001044 7.6563023750000001044 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6563023750000001044 7.6563023750000001044 y final -7.6563023750000001044 7.6563023750000001044 z final -7.6563023750000001044 7.6563023750000001044 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6563023750000001044 7.6563023750000001044 y final -7.6563023750000001044 7.6563023750000001044 z final -7.6563023750000001044 7.6563023750000001044 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6563023750000001044 7.6563023750000001044 y final -7.6563023750000001044 7.6563023750000001044 z final -7.6563023750000001044 7.6563023750000001044 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.6563024 -7.6543945 -7.6543945) to (7.6563024 7.6543945 7.6543945) with tilt (0 0 0) triclinic box = (-7.6563024 -7.6563024 -7.6543945) to (7.6563024 7.6563024 7.6543945) with tilt (0 0 0) triclinic box = (-7.6563024 -7.6563024 -7.6563024) to (7.6563024 7.6563024 7.6563024) with tilt (0 0 0) triclinic box = (-7.6563024 -7.6563024 -7.6563024) to (7.6563024 7.6563024 7.6563024) with tilt (0 0 0) triclinic box = (-7.6563024 -7.6563024 -7.6563024) to (7.6563024 7.6563024 7.6563024) with tilt (0 0 0) triclinic box = (-7.6563024 -7.6563024 -7.6563024) to (7.6563024 7.6563024 7.6563024) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2993079 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00031006972 estimated relative force accuracy = 9.3376575e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.8336622 -8.0237143 -34046.444 -34046.444 -34046.444 -0.011878694 -0.011878693 -0.011878691 -185.03125 -33601.228 -33601.228 -33601.228 -0.01172336 -0.011723359 -0.011723357 Loop time of 2.113e-06 on 1 procs for 0 steps with 264 atoms 236.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.113e-06 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112220 ave 112220 max 112220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112220 Ave neighs/atom = 425.07576 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6582102500000006629 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6582102500000006629 7.6582102500000006629 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6582102500000006629 7.6582102500000006629 y final -7.6582102500000006629 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6582102500000006629 7.6582102500000006629 y final -7.6582102500000006629 7.6582102500000006629 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6582102500000006629 7.6582102500000006629 y final -7.6582102500000006629 7.6582102500000006629 z final -7.6582102500000006629 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6582102500000006629 7.6582102500000006629 y final -7.6582102500000006629 7.6582102500000006629 z final -7.6582102500000006629 7.6582102500000006629 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6582102500000006629 7.6582102500000006629 y final -7.6582102500000006629 7.6582102500000006629 z final -7.6582102500000006629 7.6582102500000006629 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6582102500000006629 7.6582102500000006629 y final -7.6582102500000006629 7.6582102500000006629 z final -7.6582102500000006629 7.6582102500000006629 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6582102500000006629 7.6582102500000006629 y final -7.6582102500000006629 7.6582102500000006629 z final -7.6582102500000006629 7.6582102500000006629 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.6582103 -7.6563024 -7.6563024) to (7.6582103 7.6563024 7.6563024) with tilt (0 0 0) triclinic box = (-7.6582103 -7.6582103 -7.6563024) to (7.6582103 7.6582103 7.6563024) with tilt (0 0 0) triclinic box = (-7.6582103 -7.6582103 -7.6582103) to (7.6582103 7.6582103 7.6582103) with tilt (0 0 0) triclinic box = (-7.6582103 -7.6582103 -7.6582103) to (7.6582103 7.6582103 7.6582103) with tilt (0 0 0) triclinic box = (-7.6582103 -7.6582103 -7.6582103) to (7.6582103 7.6582103 7.6582103) with tilt (0 0 0) triclinic box = (-7.6582103 -7.6582103 -7.6582103) to (7.6582103 7.6582103 7.6582103) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29929538 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00031027093 estimated relative force accuracy = 9.3437168e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.8336391 -8.023491 -34816.979 -34816.979 -34816.979 -0.009491717 -0.0094917161 -0.0094917141 -185.0261 -34361.687 -34361.687 -34361.687 -0.0093675964 -0.0093675955 -0.0093675935 Loop time of 1.673e-06 on 1 procs for 0 steps with 264 atoms 239.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.673e-06 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112172 ave 112172 max 112172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112172 Ave neighs/atom = 424.89394 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6601181249999994449 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6601181249999994449 7.6601181249999994449 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6601181249999994449 7.6601181249999994449 y final -7.6601181249999994449 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6601181249999994449 7.6601181249999994449 y final -7.6601181249999994449 7.6601181249999994449 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6601181249999994449 7.6601181249999994449 y final -7.6601181249999994449 7.6601181249999994449 z final -7.6601181249999994449 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6601181249999994449 7.6601181249999994449 y final -7.6601181249999994449 7.6601181249999994449 z final -7.6601181249999994449 7.6601181249999994449 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6601181249999994449 7.6601181249999994449 y final -7.6601181249999994449 7.6601181249999994449 z final -7.6601181249999994449 7.6601181249999994449 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6601181249999994449 7.6601181249999994449 y final -7.6601181249999994449 7.6601181249999994449 z final -7.6601181249999994449 7.6601181249999994449 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6601181249999994449 7.6601181249999994449 y final -7.6601181249999994449 7.6601181249999994449 z final -7.6601181249999994449 7.6601181249999994449 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.6601181 -7.6582103 -7.6582103) to (7.6601181 7.6582103 7.6582103) with tilt (0 0 0) triclinic box = (-7.6601181 -7.6601181 -7.6582103) to (7.6601181 7.6601181 7.6582103) with tilt (0 0 0) triclinic box = (-7.6601181 -7.6601181 -7.6601181) to (7.6601181 7.6601181 7.6601181) with tilt (0 0 0) triclinic box = (-7.6601181 -7.6601181 -7.6601181) to (7.6601181 7.6601181 7.6601181) with tilt (0 0 0) triclinic box = (-7.6601181 -7.6601181 -7.6601181) to (7.6601181 7.6601181 7.6601181) with tilt (0 0 0) triclinic box = (-7.6601181 -7.6601181 -7.6601181) to (7.6601181 7.6601181 7.6601181) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29928287 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00031047226 estimated relative force accuracy = 9.34978e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.833611 -8.0232668 -35586.107 -35586.107 -35586.107 -0.01186769 -0.011867689 -0.011867687 -185.02093 -35120.757 -35120.757 -35120.757 -0.0117125 -0.011712499 -0.011712497 Loop time of 1.673e-06 on 1 procs for 0 steps with 264 atoms 298.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.673e-06 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112100 ave 112100 max 112100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112100 Ave neighs/atom = 424.62121 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6620260000000000034 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6620260000000000034 7.6620260000000000034 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6620260000000000034 7.6620260000000000034 y final -7.6620260000000000034 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6620260000000000034 7.6620260000000000034 y final -7.6620260000000000034 7.6620260000000000034 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6620260000000000034 7.6620260000000000034 y final -7.6620260000000000034 7.6620260000000000034 z final -7.6620260000000000034 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6620260000000000034 7.6620260000000000034 y final -7.6620260000000000034 7.6620260000000000034 z final -7.6620260000000000034 7.6620260000000000034 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6620260000000000034 7.6620260000000000034 y final -7.6620260000000000034 7.6620260000000000034 z final -7.6620260000000000034 7.6620260000000000034 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6620260000000000034 7.6620260000000000034 y final -7.6620260000000000034 7.6620260000000000034 z final -7.6620260000000000034 7.6620260000000000034 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6620260000000000034 7.6620260000000000034 y final -7.6620260000000000034 7.6620260000000000034 z final -7.6620260000000000034 7.6620260000000000034 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.662026 -7.6601181 -7.6601181) to (7.662026 7.6601181 7.6601181) with tilt (0 0 0) triclinic box = (-7.662026 -7.662026 -7.6601181) to (7.662026 7.662026 7.6601181) with tilt (0 0 0) triclinic box = (-7.662026 -7.662026 -7.662026) to (7.662026 7.662026 7.662026) with tilt (0 0 0) triclinic box = (-7.662026 -7.662026 -7.662026) to (7.662026 7.662026 7.662026) with tilt (0 0 0) triclinic box = (-7.662026 -7.662026 -7.662026) to (7.662026 7.662026 7.662026) with tilt (0 0 0) triclinic box = (-7.662026 -7.662026 -7.662026) to (7.662026 7.662026 7.662026) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29927036 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00031067373 estimated relative force accuracy = 9.3558471e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.8335839 -8.0230384 -36352.775 -36352.775 -36352.775 -0.010537324 -0.010537323 -0.010537321 -185.01566 -35877.399 -35877.399 -35877.399 -0.01039953 -0.010399529 -0.010399527 Loop time of 1.343e-06 on 1 procs for 0 steps with 264 atoms 297.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.343e-06 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112004 ave 112004 max 112004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112004 Ave neighs/atom = 424.25758 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6639338750000005618 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6639338750000005618 7.6639338750000005618 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6639338750000005618 7.6639338750000005618 y final -7.6639338750000005618 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6639338750000005618 7.6639338750000005618 y final -7.6639338750000005618 7.6639338750000005618 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6639338750000005618 7.6639338750000005618 y final -7.6639338750000005618 7.6639338750000005618 z final -7.6639338750000005618 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6639338750000005618 7.6639338750000005618 y final -7.6639338750000005618 7.6639338750000005618 z final -7.6639338750000005618 7.6639338750000005618 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6639338750000005618 7.6639338750000005618 y final -7.6639338750000005618 7.6639338750000005618 z final -7.6639338750000005618 7.6639338750000005618 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6639338750000005618 7.6639338750000005618 y final -7.6639338750000005618 7.6639338750000005618 z final -7.6639338750000005618 7.6639338750000005618 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6639338750000005618 7.6639338750000005618 y final -7.6639338750000005618 7.6639338750000005618 z final -7.6639338750000005618 7.6639338750000005618 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.6639339 -7.662026 -7.662026) to (7.6639339 7.662026 7.662026) with tilt (0 0 0) triclinic box = (-7.6639339 -7.6639339 -7.662026) to (7.6639339 7.6639339 7.662026) with tilt (0 0 0) triclinic box = (-7.6639339 -7.6639339 -7.6639339) to (7.6639339 7.6639339 7.6639339) with tilt (0 0 0) triclinic box = (-7.6639339 -7.6639339 -7.6639339) to (7.6639339 7.6639339 7.6639339) with tilt (0 0 0) triclinic box = (-7.6639339 -7.6639339 -7.6639339) to (7.6639339 7.6639339 7.6639339) with tilt (0 0 0) triclinic box = (-7.6639339 -7.6639339 -7.6639339) to (7.6639339 7.6639339 7.6639339) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29925785 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00031087533 estimated relative force accuracy = 9.3619181e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.833552 -8.0228011 -37115.939 -37115.939 -37115.939 -0.0094682718 -0.0094682706 -0.0094682682 -185.01019 -36630.584 -36630.584 -36630.584 -0.0093444577 -0.0093444566 -0.0093444542 Loop time of 1.974e-06 on 1 procs for 0 steps with 264 atoms 253.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.974e-06 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111860 ave 111860 max 111860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111860 Ave neighs/atom = 423.71212 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6658417499999993439 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6658417499999993439 7.6658417499999993439 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6658417499999993439 7.6658417499999993439 y final -7.6658417499999993439 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6658417499999993439 7.6658417499999993439 y final -7.6658417499999993439 7.6658417499999993439 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6658417499999993439 7.6658417499999993439 y final -7.6658417499999993439 7.6658417499999993439 z final -7.6658417499999993439 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6658417499999993439 7.6658417499999993439 y final -7.6658417499999993439 7.6658417499999993439 z final -7.6658417499999993439 7.6658417499999993439 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6658417499999993439 7.6658417499999993439 y final -7.6658417499999993439 7.6658417499999993439 z final -7.6658417499999993439 7.6658417499999993439 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6658417499999993439 7.6658417499999993439 y final -7.6658417499999993439 7.6658417499999993439 z final -7.6658417499999993439 7.6658417499999993439 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6658417499999993439 7.6658417499999993439 y final -7.6658417499999993439 7.6658417499999993439 z final -7.6658417499999993439 7.6658417499999993439 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.6658417 -7.6639339 -7.6639339) to (7.6658417 7.6639339 7.6639339) with tilt (0 0 0) triclinic box = (-7.6658417 -7.6658417 -7.6639339) to (7.6658417 7.6658417 7.6639339) with tilt (0 0 0) triclinic box = (-7.6658417 -7.6658417 -7.6658417) to (7.6658417 7.6658417 7.6658417) with tilt (0 0 0) triclinic box = (-7.6658417 -7.6658417 -7.6658417) to (7.6658417 7.6658417 7.6658417) with tilt (0 0 0) triclinic box = (-7.6658417 -7.6658417 -7.6658417) to (7.6658417 7.6658417 7.6658417) with tilt (0 0 0) triclinic box = (-7.6658417 -7.6658417 -7.6658417) to (7.6658417 7.6658417 7.6658417) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29924534 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00031107705 estimated relative force accuracy = 9.3679929e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.8335205 -8.0225333 -37871.022 -37871.022 -37871.022 -0.011267886 -0.011267884 -0.011267881 -185.00402 -37375.792 -37375.792 -37375.792 -0.011120539 -0.011120537 -0.011120534 Loop time of 1.603e-06 on 1 procs for 0 steps with 264 atoms 249.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.603e-06 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111836 ave 111836 max 111836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111836 Ave neighs/atom = 423.62121 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6677496249999999023 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6677496249999999023 7.6677496249999999023 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6677496249999999023 7.6677496249999999023 y final -7.6677496249999999023 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6677496249999999023 7.6677496249999999023 y final -7.6677496249999999023 7.6677496249999999023 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6677496249999999023 7.6677496249999999023 y final -7.6677496249999999023 7.6677496249999999023 z final -7.6677496249999999023 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6677496249999999023 7.6677496249999999023 y final -7.6677496249999999023 7.6677496249999999023 z final -7.6677496249999999023 7.6677496249999999023 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6677496249999999023 7.6677496249999999023 y final -7.6677496249999999023 7.6677496249999999023 z final -7.6677496249999999023 7.6677496249999999023 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6677496249999999023 7.6677496249999999023 y final -7.6677496249999999023 7.6677496249999999023 z final -7.6677496249999999023 7.6677496249999999023 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6677496249999999023 7.6677496249999999023 y final -7.6677496249999999023 7.6677496249999999023 z final -7.6677496249999999023 7.6677496249999999023 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.6677496 -7.6658417 -7.6658417) to (7.6677496 7.6658417 7.6658417) with tilt (0 0 0) triclinic box = (-7.6677496 -7.6677496 -7.6658417) to (7.6677496 7.6677496 7.6658417) with tilt (0 0 0) triclinic box = (-7.6677496 -7.6677496 -7.6677496) to (7.6677496 7.6677496 7.6677496) with tilt (0 0 0) triclinic box = (-7.6677496 -7.6677496 -7.6677496) to (7.6677496 7.6677496 7.6677496) with tilt (0 0 0) triclinic box = (-7.6677496 -7.6677496 -7.6677496) to (7.6677496 7.6677496 7.6677496) with tilt (0 0 0) triclinic box = (-7.6677496 -7.6677496 -7.6677496) to (7.6677496 7.6677496 7.6677496) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29923283 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.0003112789 estimated relative force accuracy = 9.3740716e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.8334863 -8.0222897 -38629.852 -38629.852 -38629.852 -0.0124593 -0.012459298 -0.012459295 -184.9984 -38124.7 -38124.7 -38124.7 -0.012296373 -0.012296372 -0.012296368 Loop time of 1.362e-06 on 1 procs for 0 steps with 264 atoms 293.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.362e-06 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111764 ave 111764 max 111764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111764 Ave neighs/atom = 423.34848 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6696574999999995725 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6696574999999995725 7.6696574999999995725 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6696574999999995725 7.6696574999999995725 y final -7.6696574999999995725 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6696574999999995725 7.6696574999999995725 y final -7.6696574999999995725 7.6696574999999995725 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6696574999999995725 7.6696574999999995725 y final -7.6696574999999995725 7.6696574999999995725 z final -7.6696574999999995725 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6696574999999995725 7.6696574999999995725 y final -7.6696574999999995725 7.6696574999999995725 z final -7.6696574999999995725 7.6696574999999995725 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6696574999999995725 7.6696574999999995725 y final -7.6696574999999995725 7.6696574999999995725 z final -7.6696574999999995725 7.6696574999999995725 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6696574999999995725 7.6696574999999995725 y final -7.6696574999999995725 7.6696574999999995725 z final -7.6696574999999995725 7.6696574999999995725 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6696574999999995725 7.6696574999999995725 y final -7.6696574999999995725 7.6696574999999995725 z final -7.6696574999999995725 7.6696574999999995725 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.6696575 -7.6677496 -7.6677496) to (7.6696575 7.6677496 7.6677496) with tilt (0 0 0) triclinic box = (-7.6696575 -7.6696575 -7.6677496) to (7.6696575 7.6696575 7.6677496) with tilt (0 0 0) triclinic box = (-7.6696575 -7.6696575 -7.6696575) to (7.6696575 7.6696575 7.6696575) with tilt (0 0 0) triclinic box = (-7.6696575 -7.6696575 -7.6696575) to (7.6696575 7.6696575 7.6696575) with tilt (0 0 0) triclinic box = (-7.6696575 -7.6696575 -7.6696575) to (7.6696575 7.6696575 7.6696575) with tilt (0 0 0) triclinic box = (-7.6696575 -7.6696575 -7.6696575) to (7.6696575 7.6696575 7.6696575) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29922033 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00031148088 estimated relative force accuracy = 9.3801542e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.8334528 -8.0220371 -39385.306 -39385.306 -39385.306 -0.010378959 -0.010378957 -0.010378954 -184.99257 -38870.275 -38870.275 -38870.275 -0.010243236 -0.010243234 -0.010243231 Loop time of 1.512e-06 on 1 procs for 0 steps with 264 atoms 264.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.512e-06 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111548 ave 111548 max 111548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111548 Ave neighs/atom = 422.5303 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop print "=============== Isotropic scan result =========================" =============== Isotropic scan result ========================= print "Minumum pressure ${minpress} found at scale ${argminscale} at step number ${argminstep}" Minumum pressure 7029.5776519709534114 found at scale 0.99499999999999999556 at step number -20 change_box all x final $(v_argminscale*v_xlo_orig) $(v_argminscale*v_xhi_orig) y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -7.593342500000000328 $(v_argminscale*v_xhi_orig) y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -7.593342500000000328 7.593342500000000328 y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -7.593342500000000328 7.593342500000000328 y final -7.593342500000000328 $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -7.593342500000000328 7.593342500000000328 y final -7.593342500000000328 7.593342500000000328 z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -7.593342500000000328 7.593342500000000328 y final -7.593342500000000328 7.593342500000000328 z final -7.593342500000000328 $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -7.593342500000000328 7.593342500000000328 y final -7.593342500000000328 7.593342500000000328 z final -7.593342500000000328 7.593342500000000328 xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -7.593342500000000328 7.593342500000000328 y final -7.593342500000000328 7.593342500000000328 z final -7.593342500000000328 7.593342500000000328 xy final 0 xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -7.593342500000000328 7.593342500000000328 y final -7.593342500000000328 7.593342500000000328 z final -7.593342500000000328 7.593342500000000328 xy final 0 xz final 0 yz final $(v_argminscale*v_yz_orig) remap change_box all x final -7.593342500000000328 7.593342500000000328 y final -7.593342500000000328 7.593342500000000328 z final -7.593342500000000328 7.593342500000000328 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (-7.5933425 -7.6696575 -7.6696575) to (7.5933425 7.6696575 7.6696575) with tilt (0 0 0) triclinic box = (-7.5933425 -7.5933425 -7.6696575) to (7.5933425 7.5933425 7.6696575) with tilt (0 0 0) triclinic box = (-7.5933425 -7.5933425 -7.5933425) to (7.5933425 7.5933425 7.5933425) with tilt (0 0 0) triclinic box = (-7.5933425 -7.5933425 -7.5933425) to (7.5933425 7.5933425 7.5933425) with tilt (0 0 0) triclinic box = (-7.5933425 -7.5933425 -7.5933425) to (7.5933425 7.5933425 7.5933425) with tilt (0 0 0) triclinic box = (-7.5933425 -7.5933425 -7.5933425) to (7.5933425 7.5933425 7.5933425) with tilt (0 0 0) # Set boundary conditions to be stress-free in the x,y,z directions fix 1 all box/relax tri 0.0 fix 2 all setforce 0.0 0.0 0.0 min_style cg #min_modify line backtrack minimize 1.0e-10 $(1.0e-10*v__u_force) 100000 200000 minimize 1.0e-10 2.3060548012069497713e-09 100000 200000 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29972194 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030350214 estimated relative force accuracy = 9.1398769e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule WARNING: Energy due to 6 extra global DOFs will be included in minimizer energies (src/min.cpp:225) Per MPI rank memory allocation (min/avg/max) = 16.14 | 16.14 | 16.14 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 0 -8.028223 -7122.7196 -7122.7196 -7122.7196 -0.010739311 -0.010739309 -0.010739306 -185.13522 -7029.5777 -7029.5777 -7029.5777 -0.010598876 -0.010598874 -0.010598871 21 0 -8.0284352 -166.76262 -166.76262 -166.76262 -0.0038417584 -0.0038417579 -0.0038417568 -185.14011 -164.58191 -164.58191 -164.58191 -0.0037915208 -0.0037915203 -0.0037915192 Loop time of 0.438238 on 1 procs for 21 steps with 264 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.135220851164 -185.140114536837 -185.140114536837 Force two-norm initial, final = 621.9489 14.503361 Force max component initial, final = 359.08237 8.3735191 Final line search alpha, max atom move = 1.166251e-08 9.765625e-08 Iterations, force evaluations = 21 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13926 | 0.13926 | 0.13926 | 0.0 | 31.78 Bond | 0.008567 | 0.008567 | 0.008567 | 0.0 | 1.95 Kspace | 0.10339 | 0.10339 | 0.10339 | 0.0 | 23.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0016334 | 0.0016334 | 0.0016334 | 0.0 | 0.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00012261 | 0.00012261 | 0.00012261 | 0.0 | 0.03 Other | | 0.1853 | | | 42.27 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114836 ave 114836 max 114836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114836 Ave neighs/atom = 434.98485 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 unfix 1 unfix 2 min_style fire min_modify integrator verlet tmax 2.0 tmin 0.0 minimize 0.0 $(v_ftol*v__u_force) 10000 700000 minimize 0.0 0.2306054801206949556 10000 700000 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29982212 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030193903 estimated relative force accuracy = 9.0928041e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21 1.8327326 -8.0284352 -166.77267 -166.77267 -166.77267 -0.003861702 -0.0038617009 -0.0038617003 -185.14011 -164.59183 -164.59183 -164.59183 -0.0038112036 -0.0038112025 -0.0038112019 269 0.0010856446 -8.0811043 9052.4614 9052.4614 9052.4614 0.0060819404 0.0060819402 0.0060819388 -186.35469 8934.0848 8934.0848 8934.0848 0.0060024085 0.0060024083 0.0060024069 Loop time of 1.41377 on 1 procs for 248 steps with 264 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -185.140114740086 -186.354694367971 -186.354694087699 Force two-norm initial, final = 389.83425 0.22911335 Force max component initial, final = 42.263817 0.025035559 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 248 250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79036 | 0.79036 | 0.79036 | 0.0 | 55.90 Bond | 0.048626 | 0.048626 | 0.048626 | 0.0 | 3.44 Kspace | 0.56225 | 0.56225 | 0.56225 | 0.0 | 39.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0088722 | 0.0088722 | 0.0088722 | 0.0 | 0.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003662 | | | 0.26 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 115340 ave 115340 max 115340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115340 Ave neighs/atom = 436.89394 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 if "(${fmax_eVperA}<${ftol}) && ($(abs(v_pxx_bar))<${stol}) && ($(abs(v_pyy_bar))<${stol}) && ($(abs(v_pzz_bar))<${stol}) && ($(abs(v_pxy_bar))<${stol}) && ($(abs(v_pxz_bar))<${stol}) && ($(abs(v_pyz_bar))<${stol})" then "jump SELF break" next num jump SELF minloop print "===========================" =========================== print "Minimization iteration: ${num} " Minimization iteration: 2 print "===========================" =========================== # Perform an isotropic energy scan variable xlo_orig string $(xlo) variable xlo_orig string -7.5781558150000138951 variable xhi_orig string $(xhi) variable xhi_orig string 7.5781558150000138951 variable ylo_orig string $(ylo) variable ylo_orig string -7.5781558150000103424 variable yhi_orig string $(yhi) variable yhi_orig string 7.5781558150000103424 variable zlo_orig string $(zlo) variable zlo_orig string -7.5781558150000076779 variable zhi_orig string $(zhi) variable zhi_orig string 7.5781558150000076779 variable xy_orig string $(xy) variable xy_orig string -1.0277041576199447534e-07 variable xz_orig string $(xz) variable xz_orig string -1.0277040191557065644e-07 variable yz_orig string $(yz) variable yz_orig string -1.0277037607338637919e-07 variable minpress string 1e99 variable currscale equal 1+v_scalestep*(v_stepnum) variable stepnum loop -20 20 variable scalestep string 2.5e-4 label startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5402650359250138479 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5402650359250138479 7.5402650359250138479 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5402650359250138479 7.5402650359250138479 y final -7.5402650359250102952 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5402650359250138479 7.5402650359250138479 y final -7.5402650359250102952 7.5402650359250102952 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5402650359250138479 7.5402650359250138479 y final -7.5402650359250102952 7.5402650359250102952 z final -7.5402650359250076306 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5402650359250138479 7.5402650359250138479 y final -7.5402650359250102952 7.5402650359250102952 z final -7.5402650359250076306 7.5402650359250076306 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5402650359250138479 7.5402650359250138479 y final -7.5402650359250102952 7.5402650359250102952 z final -7.5402650359250076306 7.5402650359250076306 xy final -1.0225656368318449873e-07 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5402650359250138479 7.5402650359250138479 y final -7.5402650359250102952 7.5402650359250102952 z final -7.5402650359250076306 7.5402650359250076306 xy final -1.0225656368318449873e-07 xz final -1.0225654990599279866e-07 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5402650359250138479 7.5402650359250138479 y final -7.5402650359250102952 7.5402650359250102952 z final -7.5402650359250076306 7.5402650359250076306 xy final -1.0225656368318449873e-07 xz final -1.0225654990599279866e-07 yz final -1.0225652419301944028e-07 remap Changing box ... triclinic box = (-7.540265 -7.5781558 -7.5781558) to (7.540265 7.5781558 7.5781558) with tilt (-1.0277042e-07 -1.027704e-07 -1.0277038e-07) triclinic box = (-7.540265 -7.540265 -7.5781558) to (7.540265 7.540265 7.5781558) with tilt (-1.0277042e-07 -1.027704e-07 -1.0277038e-07) triclinic box = (-7.540265 -7.540265 -7.540265) to (7.540265 7.540265 7.540265) with tilt (-1.0277042e-07 -1.027704e-07 -1.0277038e-07) triclinic box = (-7.540265 -7.540265 -7.540265) to (7.540265 7.540265 7.540265) with tilt (-1.0225656e-07 -1.027704e-07 -1.0277038e-07) triclinic box = (-7.540265 -7.540265 -7.540265) to (7.540265 7.540265 7.540265) with tilt (-1.0225656e-07 -1.0225655e-07 -1.0277038e-07) triclinic box = (-7.540265 -7.540265 -7.540265) to (7.540265 7.540265 7.540265) with tilt (-1.0225656e-07 -1.0225655e-07 -1.0225652e-07) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30007257 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00029807491 estimated relative force accuracy = 8.9764374e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 269 0.065218957 -8.0789157 28000.075 28000.075 28000.075 0.0059831255 0.0059831255 0.0059831236 -186.30422 27633.925 27633.925 27633.925 0.0059048858 0.0059048858 0.0059048839 Loop time of 1.042e-06 on 1 procs for 0 steps with 264 atoms 287.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.042e-06 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 116828 ave 116828 max 116828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116828 Ave neighs/atom = 442.5303 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 27633.925209209763125 variable argminscale string $(v_currscale) variable argminscale string 0.99499999999999999556 variable argminstep string $(v_stepnum) variable argminstep string -20 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5421595748787639835 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5421595748787639835 7.5421595748787639835 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5421595748787639835 7.5421595748787639835 y final -7.5421595748787604307 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5421595748787639835 7.5421595748787639835 y final -7.5421595748787604307 7.5421595748787604307 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5421595748787639835 7.5421595748787639835 y final -7.5421595748787604307 7.5421595748787604307 z final -7.5421595748787577662 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5421595748787639835 7.5421595748787639835 y final -7.5421595748787604307 7.5421595748787604307 z final -7.5421595748787577662 7.5421595748787577662 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5421595748787639835 7.5421595748787639835 y final -7.5421595748787604307 7.5421595748787604307 z final -7.5421595748787577662 7.5421595748787577662 xy final -1.0228225628712499624e-07 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5421595748787639835 7.5421595748787639835 y final -7.5421595748787604307 7.5421595748787604307 z final -7.5421595748787577662 7.5421595748787577662 xy final -1.0228225628712499624e-07 xz final -1.022822425064716975e-07 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5421595748787639835 7.5421595748787639835 y final -7.5421595748787604307 7.5421595748787604307 z final -7.5421595748787577662 7.5421595748787577662 xy final -1.0228225628712499624e-07 xz final -1.022822425064716975e-07 yz final -1.0228221678703779385e-07 remap Changing box ... triclinic box = (-7.5421596 -7.540265 -7.540265) to (7.5421596 7.540265 7.540265) with tilt (-1.0225656e-07 -1.0225655e-07 -1.0225652e-07) triclinic box = (-7.5421596 -7.5421596 -7.540265) to (7.5421596 7.5421596 7.540265) with tilt (-1.0225656e-07 -1.0225655e-07 -1.0225652e-07) triclinic box = (-7.5421596 -7.5421596 -7.5421596) to (7.5421596 7.5421596 7.5421596) with tilt (-1.0225656e-07 -1.0225655e-07 -1.0225652e-07) triclinic box = (-7.5421596 -7.5421596 -7.5421596) to (7.5421596 7.5421596 7.5421596) with tilt (-1.0228226e-07 -1.0225655e-07 -1.0225652e-07) triclinic box = (-7.5421596 -7.5421596 -7.5421596) to (7.5421596 7.5421596 7.5421596) with tilt (-1.0228226e-07 -1.0228224e-07 -1.0225652e-07) triclinic box = (-7.5421596 -7.5421596 -7.5421596) to (7.5421596 7.5421596 7.5421596) with tilt (-1.0228226e-07 -1.0228224e-07 -1.0228222e-07) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30006003 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.0002982669 estimated relative force accuracy = 8.982219e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 269 0.061881794 -8.0790782 27022.544 27022.544 27022.544 0.0068455088 0.0068455091 0.0068455069 -186.30797 26669.178 26669.178 26669.178 0.0067559919 0.0067559922 0.0067559901 Loop time of 7.61e-07 on 1 procs for 0 steps with 264 atoms 394.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.61e-07 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 116756 ave 116756 max 116756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116756 Ave neighs/atom = 442.25758 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 26669.177892207753757 variable argminscale string $(v_currscale) variable argminscale string 0.99524999999999996803 variable argminstep string $(v_stepnum) variable argminstep string -19 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5440541138325141191 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5440541138325141191 7.5440541138325141191 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5440541138325141191 7.5440541138325141191 y final -7.5440541138325105663 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5440541138325141191 7.5440541138325141191 y final -7.5440541138325105663 7.5440541138325105663 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5440541138325141191 7.5440541138325141191 y final -7.5440541138325105663 7.5440541138325105663 z final -7.5440541138325079018 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5440541138325141191 7.5440541138325141191 y final -7.5440541138325105663 7.5440541138325105663 z final -7.5440541138325079018 7.5440541138325079018 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5440541138325141191 7.5440541138325141191 y final -7.5440541138325105663 7.5440541138325105663 z final -7.5440541138325079018 7.5440541138325079018 xy final -1.0230794889106550698e-07 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5440541138325141191 7.5440541138325141191 y final -7.5440541138325105663 7.5440541138325105663 z final -7.5440541138325079018 7.5440541138325079018 xy final -1.0230794889106550698e-07 xz final -1.0230793510695059635e-07 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5440541138325141191 7.5440541138325141191 y final -7.5440541138325105663 7.5440541138325105663 z final -7.5440541138325079018 7.5440541138325079018 xy final -1.0230794889106550698e-07 xz final -1.0230793510695059635e-07 yz final -1.0230790938105614741e-07 remap Changing box ... triclinic box = (-7.5440541 -7.5421596 -7.5421596) to (7.5440541 7.5421596 7.5421596) with tilt (-1.0228226e-07 -1.0228224e-07 -1.0228222e-07) triclinic box = (-7.5440541 -7.5440541 -7.5421596) to (7.5440541 7.5440541 7.5421596) with tilt (-1.0228226e-07 -1.0228224e-07 -1.0228222e-07) triclinic box = (-7.5440541 -7.5440541 -7.5440541) to (7.5440541 7.5440541 7.5440541) with tilt (-1.0228226e-07 -1.0228224e-07 -1.0228222e-07) triclinic box = (-7.5440541 -7.5440541 -7.5440541) to (7.5440541 7.5440541 7.5440541) with tilt (-1.0230795e-07 -1.0228224e-07 -1.0228222e-07) triclinic box = (-7.5440541 -7.5440541 -7.5440541) to (7.5440541 7.5440541 7.5440541) with tilt (-1.0230795e-07 -1.0230794e-07 -1.0228222e-07) triclinic box = (-7.5440541 -7.5440541 -7.5440541) to (7.5440541 7.5440541 7.5440541) with tilt (-1.0230795e-07 -1.0230794e-07 -1.0230791e-07) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3000475 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00029845901 estimated relative force accuracy = 8.9880046e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 269 0.058540196 -8.0792401 26047.09 26047.09 26047.09 0.0069247658 0.0069247662 0.0069247642 -186.3117 25706.479 25706.479 25706.479 0.0068342125 0.0068342129 0.0068342109 Loop time of 8.12e-07 on 1 procs for 0 steps with 264 atoms 246.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.12e-07 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 116660 ave 116660 max 116660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116660 Ave neighs/atom = 441.89394 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 25706.479348131761071 variable argminscale string $(v_currscale) variable argminscale string 0.99550000000000005151 variable argminstep string $(v_stepnum) variable argminstep string -18 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5459486527862642546 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5459486527862642546 7.5459486527862642546 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5459486527862642546 7.5459486527862642546 y final -7.5459486527862607019 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5459486527862642546 7.5459486527862642546 y final -7.5459486527862607019 7.5459486527862607019 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5459486527862642546 7.5459486527862642546 y final -7.5459486527862607019 7.5459486527862607019 z final -7.5459486527862580374 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5459486527862642546 7.5459486527862642546 y final -7.5459486527862607019 7.5459486527862607019 z final -7.5459486527862580374 7.5459486527862580374 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5459486527862642546 7.5459486527862642546 y final -7.5459486527862607019 7.5459486527862607019 z final -7.5459486527862580374 7.5459486527862580374 xy final -1.0233364149500600449e-07 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5459486527862642546 7.5459486527862642546 y final -7.5459486527862607019 7.5459486527862607019 z final -7.5459486527862580374 7.5459486527862580374 xy final -1.0233364149500600449e-07 xz final -1.0233362770742948196e-07 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5459486527862642546 7.5459486527862642546 y final -7.5459486527862607019 7.5459486527862607019 z final -7.5459486527862580374 7.5459486527862580374 xy final -1.0233364149500600449e-07 xz final -1.0233362770742948196e-07 yz final -1.0233360197507448774e-07 remap Changing box ... triclinic box = (-7.5459487 -7.5440541 -7.5440541) to (7.5459487 7.5440541 7.5440541) with tilt (-1.0230795e-07 -1.0230794e-07 -1.0230791e-07) triclinic box = (-7.5459487 -7.5459487 -7.5440541) to (7.5459487 7.5459487 7.5440541) with tilt (-1.0230795e-07 -1.0230794e-07 -1.0230791e-07) triclinic box = (-7.5459487 -7.5459487 -7.5459487) to (7.5459487 7.5459487 7.5459487) with tilt (-1.0230795e-07 -1.0230794e-07 -1.0230791e-07) triclinic box = (-7.5459487 -7.5459487 -7.5459487) to (7.5459487 7.5459487 7.5459487) with tilt (-1.0233364e-07 -1.0230794e-07 -1.0230791e-07) triclinic box = (-7.5459487 -7.5459487 -7.5459487) to (7.5459487 7.5459487 7.5459487) with tilt (-1.0233364e-07 -1.0233363e-07 -1.0230791e-07) triclinic box = (-7.5459487 -7.5459487 -7.5459487) to (7.5459487 7.5459487 7.5459487) with tilt (-1.0233364e-07 -1.0233363e-07 -1.023336e-07) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30003496 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00029865126 estimated relative force accuracy = 8.993794e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 269 0.055208 -8.0793939 25075.432 25075.432 25075.432 0.0077834646 0.007783465 0.007783463 -186.31525 24747.527 24747.527 24747.527 0.0076816823 0.0076816827 0.0076816807 Loop time of 9.82e-07 on 1 procs for 0 steps with 264 atoms 305.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.82e-07 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 116516 ave 116516 max 116516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116516 Ave neighs/atom = 441.34848 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 24747.527070131665823 variable argminscale string $(v_currscale) variable argminscale string 0.99575000000000002398 variable argminstep string $(v_stepnum) variable argminstep string -17 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5478431917400135021 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5478431917400135021 7.5478431917400135021 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5478431917400135021 7.5478431917400135021 y final -7.5478431917400099493 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5478431917400135021 7.5478431917400135021 y final -7.5478431917400099493 7.5478431917400099493 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5478431917400135021 7.5478431917400135021 y final -7.5478431917400099493 7.5478431917400099493 z final -7.5478431917400072848 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5478431917400135021 7.5478431917400135021 y final -7.5478431917400099493 7.5478431917400099493 z final -7.5478431917400072848 7.5478431917400072848 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5478431917400135021 7.5478431917400135021 y final -7.5478431917400099493 7.5478431917400099493 z final -7.5478431917400072848 7.5478431917400072848 xy final -1.0235933409894650199e-07 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5478431917400135021 7.5478431917400135021 y final -7.5478431917400099493 7.5478431917400099493 z final -7.5478431917400072848 7.5478431917400072848 xy final -1.0235933409894650199e-07 xz final -1.0235932030790836757e-07 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5478431917400135021 7.5478431917400135021 y final -7.5478431917400099493 7.5478431917400099493 z final -7.5478431917400072848 7.5478431917400072848 xy final -1.0235933409894650199e-07 xz final -1.0235932030790836757e-07 yz final -1.0235929456909282806e-07 remap Changing box ... triclinic box = (-7.5478432 -7.5459487 -7.5459487) to (7.5478432 7.5459487 7.5459487) with tilt (-1.0233364e-07 -1.0233363e-07 -1.023336e-07) triclinic box = (-7.5478432 -7.5478432 -7.5459487) to (7.5478432 7.5478432 7.5459487) with tilt (-1.0233364e-07 -1.0233363e-07 -1.023336e-07) triclinic box = (-7.5478432 -7.5478432 -7.5478432) to (7.5478432 7.5478432 7.5478432) with tilt (-1.0233364e-07 -1.0233363e-07 -1.023336e-07) triclinic box = (-7.5478432 -7.5478432 -7.5478432) to (7.5478432 7.5478432 7.5478432) with tilt (-1.0235933e-07 -1.0233363e-07 -1.023336e-07) triclinic box = (-7.5478432 -7.5478432 -7.5478432) to (7.5478432 7.5478432 7.5478432) with tilt (-1.0235933e-07 -1.0235932e-07 -1.023336e-07) triclinic box = (-7.5478432 -7.5478432 -7.5478432) to (7.5478432 7.5478432 7.5478432) with tilt (-1.0235933e-07 -1.0235932e-07 -1.0235929e-07) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30002242 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00029884363 estimated relative force accuracy = 8.9995872e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 269 0.051881016 -8.0795396 24107.466 24107.466 24107.466 0.0079868956 0.0079868961 0.0079868938 -186.31861 23792.219 23792.219 23792.219 0.0078824531 0.0078824536 0.0078824513 Loop time of 8.62e-07 on 1 procs for 0 steps with 264 atoms 348.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.62e-07 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 116492 ave 116492 max 116492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116492 Ave neighs/atom = 441.25758 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 23792.219057270875055 variable argminscale string $(v_currscale) variable argminscale string 0.99599999999999999645 variable argminstep string $(v_stepnum) variable argminstep string -16 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5497377306937636376 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5497377306937636376 7.5497377306937636376 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5497377306937636376 7.5497377306937636376 y final -7.5497377306937600849 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5497377306937636376 7.5497377306937636376 y final -7.5497377306937600849 7.5497377306937600849 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5497377306937636376 7.5497377306937636376 y final -7.5497377306937600849 7.5497377306937600849 z final -7.5497377306937574204 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5497377306937636376 7.5497377306937636376 y final -7.5497377306937600849 7.5497377306937600849 z final -7.5497377306937574204 7.5497377306937574204 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5497377306937636376 7.5497377306937636376 y final -7.5497377306937600849 7.5497377306937600849 z final -7.5497377306937574204 7.5497377306937574204 xy final -1.0238502670288698627e-07 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5497377306937636376 7.5497377306937636376 y final -7.5497377306937600849 7.5497377306937600849 z final -7.5497377306937574204 7.5497377306937574204 xy final -1.0238502670288698627e-07 xz final -1.0238501290838726641e-07 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5497377306937636376 7.5497377306937636376 y final -7.5497377306937600849 7.5497377306937600849 z final -7.5497377306937574204 7.5497377306937574204 xy final -1.0238502670288698627e-07 xz final -1.0238501290838726641e-07 yz final -1.0238498716311118163e-07 remap Changing box ... triclinic box = (-7.5497377 -7.5478432 -7.5478432) to (7.5497377 7.5478432 7.5478432) with tilt (-1.0235933e-07 -1.0235932e-07 -1.0235929e-07) triclinic box = (-7.5497377 -7.5497377 -7.5478432) to (7.5497377 7.5497377 7.5478432) with tilt (-1.0235933e-07 -1.0235932e-07 -1.0235929e-07) triclinic box = (-7.5497377 -7.5497377 -7.5497377) to (7.5497377 7.5497377 7.5497377) with tilt (-1.0235933e-07 -1.0235932e-07 -1.0235929e-07) triclinic box = (-7.5497377 -7.5497377 -7.5497377) to (7.5497377 7.5497377 7.5497377) with tilt (-1.0238503e-07 -1.0235932e-07 -1.0235929e-07) triclinic box = (-7.5497377 -7.5497377 -7.5497377) to (7.5497377 7.5497377 7.5497377) with tilt (-1.0238503e-07 -1.0238501e-07 -1.0235929e-07) triclinic box = (-7.5497377 -7.5497377 -7.5497377) to (7.5497377 7.5497377 7.5497377) with tilt (-1.0238503e-07 -1.0238501e-07 -1.0238499e-07) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30000989 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00029903613 estimated relative force accuracy = 9.0053844e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 269 0.048550057 -8.0796767 23143.609 23143.609 23143.609 0.0081197018 0.0081197029 0.0081197002 -186.32177 22840.966 22840.966 22840.966 0.0080135226 0.0080135237 0.008013521 Loop time of 1.092e-06 on 1 procs for 0 steps with 264 atoms 274.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.092e-06 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 116468 ave 116468 max 116468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116468 Ave neighs/atom = 441.16667 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 22840.966134424859774 variable argminscale string $(v_currscale) variable argminscale string 0.99624999999999996891 variable argminstep string $(v_stepnum) variable argminstep string -15 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5516322696475146614 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5516322696475146614 7.5516322696475146614 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5516322696475146614 7.5516322696475146614 y final -7.5516322696475111087 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5516322696475146614 7.5516322696475146614 y final -7.5516322696475111087 7.5516322696475111087 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5516322696475146614 7.5516322696475146614 y final -7.5516322696475111087 7.5516322696475111087 z final -7.5516322696475084442 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5516322696475146614 7.5516322696475146614 y final -7.5516322696475111087 7.5516322696475111087 z final -7.5516322696475084442 7.5516322696475084442 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5516322696475146614 7.5516322696475146614 y final -7.5516322696475111087 7.5516322696475111087 z final -7.5516322696475084442 7.5516322696475084442 xy final -1.0241071930682749701e-07 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5516322696475146614 7.5516322696475146614 y final -7.5516322696475111087 7.5516322696475111087 z final -7.5516322696475084442 7.5516322696475084442 xy final -1.0241071930682749701e-07 xz final -1.0241070550886616525e-07 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5516322696475146614 7.5516322696475146614 y final -7.5516322696475111087 7.5516322696475111087 z final -7.5516322696475084442 7.5516322696475084442 xy final -1.0241071930682749701e-07 xz final -1.0241070550886616525e-07 yz final -1.0241067975712953519e-07 remap Changing box ... triclinic box = (-7.5516323 -7.5497377 -7.5497377) to (7.5516323 7.5497377 7.5497377) with tilt (-1.0238503e-07 -1.0238501e-07 -1.0238499e-07) triclinic box = (-7.5516323 -7.5516323 -7.5497377) to (7.5516323 7.5516323 7.5497377) with tilt (-1.0238503e-07 -1.0238501e-07 -1.0238499e-07) triclinic box = (-7.5516323 -7.5516323 -7.5516323) to (7.5516323 7.5516323 7.5516323) with tilt (-1.0238503e-07 -1.0238501e-07 -1.0238499e-07) triclinic box = (-7.5516323 -7.5516323 -7.5516323) to (7.5516323 7.5516323 7.5516323) with tilt (-1.0241072e-07 -1.0238501e-07 -1.0238499e-07) triclinic box = (-7.5516323 -7.5516323 -7.5516323) to (7.5516323 7.5516323 7.5516323) with tilt (-1.0241072e-07 -1.0241071e-07 -1.0238499e-07) triclinic box = (-7.5516323 -7.5516323 -7.5516323) to (7.5516323 7.5516323 7.5516323) with tilt (-1.0241072e-07 -1.0241071e-07 -1.0241068e-07) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29999736 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00029922876 estimated relative force accuracy = 9.0111854e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 269 0.045237669 -8.0798089 22182.787 22182.787 22182.787 0.0071024843 0.0071024856 0.0071024821 -186.32482 21892.708 21892.708 21892.708 0.007009607 0.0070096082 0.0070096048 Loop time of 8.32e-07 on 1 procs for 0 steps with 264 atoms 360.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.32e-07 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 116348 ave 116348 max 116348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116348 Ave neighs/atom = 440.71212 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 21892.708291786817426 variable argminscale string $(v_currscale) variable argminscale string 0.9965000000000000524 variable argminstep string $(v_stepnum) variable argminstep string -14 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5535268086012639088 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5535268086012639088 7.5535268086012639088 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5535268086012639088 7.5535268086012639088 y final -7.5535268086012603561 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5535268086012639088 7.5535268086012639088 y final -7.5535268086012603561 7.5535268086012603561 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5535268086012639088 7.5535268086012639088 y final -7.5535268086012603561 7.5535268086012603561 z final -7.5535268086012576916 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5535268086012639088 7.5535268086012639088 y final -7.5535268086012603561 7.5535268086012603561 z final -7.5535268086012576916 7.5535268086012576916 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5535268086012639088 7.5535268086012639088 y final -7.5535268086012603561 7.5535268086012603561 z final -7.5535268086012576916 7.5535268086012576916 xy final -1.0243641191076799451e-07 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5535268086012639088 7.5535268086012639088 y final -7.5535268086012603561 7.5535268086012603561 z final -7.5535268086012576916 7.5535268086012576916 xy final -1.0243641191076799451e-07 xz final -1.0243639810934505086e-07 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5535268086012639088 7.5535268086012639088 y final -7.5535268086012603561 7.5535268086012603561 z final -7.5535268086012576916 7.5535268086012576916 xy final -1.0243641191076799451e-07 xz final -1.0243639810934505086e-07 yz final -1.0243637235114787552e-07 remap Changing box ... triclinic box = (-7.5535268 -7.5516323 -7.5516323) to (7.5535268 7.5516323 7.5516323) with tilt (-1.0241072e-07 -1.0241071e-07 -1.0241068e-07) triclinic box = (-7.5535268 -7.5535268 -7.5516323) to (7.5535268 7.5535268 7.5516323) with tilt (-1.0241072e-07 -1.0241071e-07 -1.0241068e-07) triclinic box = (-7.5535268 -7.5535268 -7.5535268) to (7.5535268 7.5535268 7.5535268) with tilt (-1.0241072e-07 -1.0241071e-07 -1.0241068e-07) triclinic box = (-7.5535268 -7.5535268 -7.5535268) to (7.5535268 7.5535268 7.5535268) with tilt (-1.0243641e-07 -1.0241071e-07 -1.0241068e-07) triclinic box = (-7.5535268 -7.5535268 -7.5535268) to (7.5535268 7.5535268 7.5535268) with tilt (-1.0243641e-07 -1.024364e-07 -1.0241068e-07) triclinic box = (-7.5535268 -7.5535268 -7.5535268) to (7.5535268 7.5535268 7.5535268) with tilt (-1.0243641e-07 -1.024364e-07 -1.0243637e-07) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29998483 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00029942152 estimated relative force accuracy = 9.0169902e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 269 0.041946197 -8.079938 21224.526 21224.526 21224.526 0.0070549421 0.0070549435 0.00705494 -186.3278 20946.978 20946.978 20946.978 0.0069626865 0.0069626879 0.0069626844 Loop time of 1.072e-06 on 1 procs for 0 steps with 264 atoms 279.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.072e-06 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 116276 ave 116276 max 116276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116276 Ave neighs/atom = 440.43939 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 20946.978180408517801 variable argminscale string $(v_currscale) variable argminscale string 0.99675000000000002487 variable argminstep string $(v_stepnum) variable argminstep string -13 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5554213475550140444 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5554213475550140444 7.5554213475550140444 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5554213475550140444 7.5554213475550140444 y final -7.5554213475550104917 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5554213475550140444 7.5554213475550140444 y final -7.5554213475550104917 7.5554213475550104917 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5554213475550140444 7.5554213475550140444 y final -7.5554213475550104917 7.5554213475550104917 z final -7.5554213475550078272 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5554213475550140444 7.5554213475550140444 y final -7.5554213475550104917 7.5554213475550104917 z final -7.5554213475550078272 7.5554213475550078272 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5554213475550140444 7.5554213475550140444 y final -7.5554213475550104917 7.5554213475550104917 z final -7.5554213475550078272 7.5554213475550078272 xy final -1.0246210451470849202e-07 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5554213475550140444 7.5554213475550140444 y final -7.5554213475550104917 7.5554213475550104917 z final -7.5554213475550078272 7.5554213475550078272 xy final -1.0246210451470849202e-07 xz final -1.0246209070982394971e-07 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5554213475550140444 7.5554213475550140444 y final -7.5554213475550104917 7.5554213475550104917 z final -7.5554213475550078272 7.5554213475550078272 xy final -1.0246210451470849202e-07 xz final -1.0246209070982394971e-07 yz final -1.0246206494516621585e-07 remap Changing box ... triclinic box = (-7.5554213 -7.5535268 -7.5535268) to (7.5554213 7.5535268 7.5535268) with tilt (-1.0243641e-07 -1.024364e-07 -1.0243637e-07) triclinic box = (-7.5554213 -7.5554213 -7.5535268) to (7.5554213 7.5554213 7.5535268) with tilt (-1.0243641e-07 -1.024364e-07 -1.0243637e-07) triclinic box = (-7.5554213 -7.5554213 -7.5554213) to (7.5554213 7.5554213 7.5554213) with tilt (-1.0243641e-07 -1.024364e-07 -1.0243637e-07) triclinic box = (-7.5554213 -7.5554213 -7.5554213) to (7.5554213 7.5554213 7.5554213) with tilt (-1.024621e-07 -1.024364e-07 -1.0243637e-07) triclinic box = (-7.5554213 -7.5554213 -7.5554213) to (7.5554213 7.5554213 7.5554213) with tilt (-1.024621e-07 -1.0246209e-07 -1.0243637e-07) triclinic box = (-7.5554213 -7.5554213 -7.5554213) to (7.5554213 7.5554213 7.5554213) with tilt (-1.024621e-07 -1.0246209e-07 -1.0246206e-07) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29997231 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00029961441 estimated relative force accuracy = 9.0227989e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 269 0.038647583 -8.0800632 20268.808 20268.808 20268.808 0.0049204554 0.004920457 0.0049204531 -186.33069 20003.758 20003.758 20003.758 0.0048561119 0.0048561135 0.0048561097 Loop time of 1.312e-06 on 1 procs for 0 steps with 264 atoms 228.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.312e-06 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 116276 ave 116276 max 116276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116276 Ave neighs/atom = 440.43939 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 20003.758468366431771 variable argminscale string $(v_currscale) variable argminscale string 0.99699999999999999734 variable argminstep string $(v_stepnum) variable argminstep string -12 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5573158865087632918 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5573158865087632918 7.5573158865087632918 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5573158865087632918 7.5573158865087632918 y final -7.5573158865087597391 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5573158865087632918 7.5573158865087632918 y final -7.5573158865087597391 7.5573158865087597391 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5573158865087632918 7.5573158865087632918 y final -7.5573158865087597391 7.5573158865087597391 z final -7.5573158865087570746 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5573158865087632918 7.5573158865087632918 y final -7.5573158865087597391 7.5573158865087597391 z final -7.5573158865087570746 7.5573158865087570746 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5573158865087632918 7.5573158865087632918 y final -7.5573158865087597391 7.5573158865087597391 z final -7.5573158865087570746 7.5573158865087570746 xy final -1.0248779711864898953e-07 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5573158865087632918 7.5573158865087632918 y final -7.5573158865087597391 7.5573158865087597391 z final -7.5573158865087570746 7.5573158865087570746 xy final -1.0248779711864898953e-07 xz final -1.0248778331030283532e-07 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5573158865087632918 7.5573158865087632918 y final -7.5573158865087597391 7.5573158865087597391 z final -7.5573158865087570746 7.5573158865087570746 xy final -1.0248779711864898953e-07 xz final -1.0248778331030283532e-07 yz final -1.0248775753918456941e-07 remap Changing box ... triclinic box = (-7.5573159 -7.5554213 -7.5554213) to (7.5573159 7.5554213 7.5554213) with tilt (-1.024621e-07 -1.0246209e-07 -1.0246206e-07) triclinic box = (-7.5573159 -7.5573159 -7.5554213) to (7.5573159 7.5573159 7.5554213) with tilt (-1.024621e-07 -1.0246209e-07 -1.0246206e-07) triclinic box = (-7.5573159 -7.5573159 -7.5573159) to (7.5573159 7.5573159 7.5573159) with tilt (-1.024621e-07 -1.0246209e-07 -1.0246206e-07) triclinic box = (-7.5573159 -7.5573159 -7.5573159) to (7.5573159 7.5573159 7.5573159) with tilt (-1.024878e-07 -1.0246209e-07 -1.0246206e-07) triclinic box = (-7.5573159 -7.5573159 -7.5573159) to (7.5573159 7.5573159 7.5573159) with tilt (-1.024878e-07 -1.0248778e-07 -1.0246206e-07) triclinic box = (-7.5573159 -7.5573159 -7.5573159) to (7.5573159 7.5573159 7.5573159) with tilt (-1.024878e-07 -1.0248778e-07 -1.0248776e-07) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29995978 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00029980742 estimated relative force accuracy = 9.0286115e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 269 0.035358395 -8.0801847 19316.121 19316.121 19316.121 0.0091179261 0.0091179274 0.0091179234 -186.33349 19063.529 19063.529 19063.529 0.0089986934 0.0089986947 0.0089986907 Loop time of 1.373e-06 on 1 procs for 0 steps with 264 atoms 291.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.373e-06 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 116132 ave 116132 max 116132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116132 Ave neighs/atom = 439.89394 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 19063.529063754875096 variable argminscale string $(v_currscale) variable argminscale string 0.9972499999999999698 variable argminstep string $(v_stepnum) variable argminstep string -11 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5592104254625143156 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5592104254625143156 7.5592104254625143156 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5592104254625143156 7.5592104254625143156 y final -7.5592104254625107629 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5592104254625143156 7.5592104254625143156 y final -7.5592104254625107629 7.5592104254625107629 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5592104254625143156 7.5592104254625143156 y final -7.5592104254625107629 7.5592104254625107629 z final -7.5592104254625080983 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5592104254625143156 7.5592104254625143156 y final -7.5592104254625107629 7.5592104254625107629 z final -7.5592104254625080983 7.5592104254625080983 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5592104254625143156 7.5592104254625143156 y final -7.5592104254625107629 7.5592104254625107629 z final -7.5592104254625080983 7.5592104254625080983 xy final -1.0251348972258950027e-07 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5592104254625143156 7.5592104254625143156 y final -7.5592104254625107629 7.5592104254625107629 z final -7.5592104254625080983 7.5592104254625080983 xy final -1.0251348972258950027e-07 xz final -1.0251347591078173416e-07 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5592104254625143156 7.5592104254625143156 y final -7.5592104254625107629 7.5592104254625107629 z final -7.5592104254625080983 7.5592104254625080983 xy final -1.0251348972258950027e-07 xz final -1.0251347591078173416e-07 yz final -1.0251345013320292297e-07 remap Changing box ... triclinic box = (-7.5592104 -7.5573159 -7.5573159) to (7.5592104 7.5573159 7.5573159) with tilt (-1.024878e-07 -1.0248778e-07 -1.0248776e-07) triclinic box = (-7.5592104 -7.5592104 -7.5573159) to (7.5592104 7.5592104 7.5573159) with tilt (-1.024878e-07 -1.0248778e-07 -1.0248776e-07) triclinic box = (-7.5592104 -7.5592104 -7.5592104) to (7.5592104 7.5592104 7.5592104) with tilt (-1.024878e-07 -1.0248778e-07 -1.0248776e-07) triclinic box = (-7.5592104 -7.5592104 -7.5592104) to (7.5592104 7.5592104 7.5592104) with tilt (-1.0251349e-07 -1.0248778e-07 -1.0248776e-07) triclinic box = (-7.5592104 -7.5592104 -7.5592104) to (7.5592104 7.5592104 7.5592104) with tilt (-1.0251349e-07 -1.0251348e-07 -1.0248776e-07) triclinic box = (-7.5592104 -7.5592104 -7.5592104) to (7.5592104 7.5592104 7.5592104) with tilt (-1.0251349e-07 -1.0251348e-07 -1.0251345e-07) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29994726 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030000056 estimated relative force accuracy = 9.0344279e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 269 0.032075906 -8.0802998 18366.672 18366.672 18366.672 0.0079450744 0.0079450754 0.0079450715 -186.33614 18126.496 18126.496 18126.496 0.0078411788 0.0078411798 0.0078411759 Loop time of 7.62e-07 on 1 procs for 0 steps with 264 atoms 262.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.62e-07 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 116084 ave 116084 max 116084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116084 Ave neighs/atom = 439.71212 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 18126.496083387370163 variable argminscale string $(v_currscale) variable argminscale string 0.99750000000000005329 variable argminstep string $(v_stepnum) variable argminstep string -10 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5611049644162644512 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5611049644162644512 7.5611049644162644512 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5611049644162644512 7.5611049644162644512 y final -7.5611049644162608985 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5611049644162644512 7.5611049644162644512 y final -7.5611049644162608985 7.5611049644162608985 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5611049644162644512 7.5611049644162644512 y final -7.5611049644162608985 7.5611049644162608985 z final -7.5611049644162582339 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5611049644162644512 7.5611049644162644512 y final -7.5611049644162608985 7.5611049644162608985 z final -7.5611049644162582339 7.5611049644162582339 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5611049644162644512 7.5611049644162644512 y final -7.5611049644162608985 7.5611049644162608985 z final -7.5611049644162582339 7.5611049644162582339 xy final -1.0253918232652998454e-07 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5611049644162644512 7.5611049644162644512 y final -7.5611049644162608985 7.5611049644162608985 z final -7.5611049644162582339 7.5611049644162582339 xy final -1.0253918232652998454e-07 xz final -1.0253916851126061977e-07 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5611049644162644512 7.5611049644162644512 y final -7.5611049644162608985 7.5611049644162608985 z final -7.5611049644162582339 7.5611049644162582339 xy final -1.0253918232652998454e-07 xz final -1.0253916851126061977e-07 yz final -1.025391427272212633e-07 remap Changing box ... triclinic box = (-7.561105 -7.5592104 -7.5592104) to (7.561105 7.5592104 7.5592104) with tilt (-1.0251349e-07 -1.0251348e-07 -1.0251345e-07) triclinic box = (-7.561105 -7.561105 -7.5592104) to (7.561105 7.561105 7.5592104) with tilt (-1.0251349e-07 -1.0251348e-07 -1.0251345e-07) triclinic box = (-7.561105 -7.561105 -7.561105) to (7.561105 7.561105 7.561105) with tilt (-1.0251349e-07 -1.0251348e-07 -1.0251345e-07) triclinic box = (-7.561105 -7.561105 -7.561105) to (7.561105 7.561105 7.561105) with tilt (-1.0253918e-07 -1.0251348e-07 -1.0251345e-07) triclinic box = (-7.561105 -7.561105 -7.561105) to (7.561105 7.561105 7.561105) with tilt (-1.0253918e-07 -1.0253917e-07 -1.0251345e-07) triclinic box = (-7.561105 -7.561105 -7.561105) to (7.561105 7.561105 7.561105) with tilt (-1.0253918e-07 -1.0253917e-07 -1.0253914e-07) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29993473 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030019383 estimated relative force accuracy = 9.0402482e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 269 0.028784229 -8.080404 17421.524 17421.524 17421.524 0.0067968777 0.0067968794 0.0067968752 -186.33854 17193.707 17193.707 17193.707 0.0067079968 0.0067079984 0.0067079943 Loop time of 1.022e-06 on 1 procs for 0 steps with 264 atoms 391.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.022e-06 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 115964 ave 115964 max 115964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115964 Ave neighs/atom = 439.25758 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 17193.706972994597891 variable argminscale string $(v_currscale) variable argminscale string 0.99775000000000002576 variable argminstep string $(v_stepnum) variable argminstep string -9 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5629995033700136986 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5629995033700136986 7.5629995033700136986 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5629995033700136986 7.5629995033700136986 y final -7.5629995033700101459 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5629995033700136986 7.5629995033700136986 y final -7.5629995033700101459 7.5629995033700101459 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5629995033700136986 7.5629995033700136986 y final -7.5629995033700101459 7.5629995033700101459 z final -7.5629995033700074814 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5629995033700136986 7.5629995033700136986 y final -7.5629995033700101459 7.5629995033700101459 z final -7.5629995033700074814 7.5629995033700074814 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5629995033700136986 7.5629995033700136986 y final -7.5629995033700101459 7.5629995033700101459 z final -7.5629995033700074814 7.5629995033700074814 xy final -1.0256487493047048205e-07 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5629995033700136986 7.5629995033700136986 y final -7.5629995033700101459 7.5629995033700101459 z final -7.5629995033700074814 7.5629995033700074814 xy final -1.0256487493047048205e-07 xz final -1.0256486111173951862e-07 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5629995033700136986 7.5629995033700136986 y final -7.5629995033700101459 7.5629995033700101459 z final -7.5629995033700074814 7.5629995033700074814 xy final -1.0256487493047048205e-07 xz final -1.0256486111173951862e-07 yz final -1.0256483532123960363e-07 remap Changing box ... triclinic box = (-7.5629995 -7.561105 -7.561105) to (7.5629995 7.561105 7.561105) with tilt (-1.0253918e-07 -1.0253917e-07 -1.0253914e-07) triclinic box = (-7.5629995 -7.5629995 -7.561105) to (7.5629995 7.5629995 7.561105) with tilt (-1.0253918e-07 -1.0253917e-07 -1.0253914e-07) triclinic box = (-7.5629995 -7.5629995 -7.5629995) to (7.5629995 7.5629995 7.5629995) with tilt (-1.0253918e-07 -1.0253917e-07 -1.0253914e-07) triclinic box = (-7.5629995 -7.5629995 -7.5629995) to (7.5629995 7.5629995 7.5629995) with tilt (-1.0256487e-07 -1.0253917e-07 -1.0253914e-07) triclinic box = (-7.5629995 -7.5629995 -7.5629995) to (7.5629995 7.5629995 7.5629995) with tilt (-1.0256487e-07 -1.0256486e-07 -1.0253914e-07) triclinic box = (-7.5629995 -7.5629995 -7.5629995) to (7.5629995 7.5629995 7.5629995) with tilt (-1.0256487e-07 -1.0256486e-07 -1.0256484e-07) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29992221 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030038723 estimated relative force accuracy = 9.0460723e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 269 0.025533287 -8.0805007 16480 16480 16480 0.0080431016 0.0080431036 0.0080430988 -186.34078 16264.496 16264.496 16264.496 0.0079379241 0.0079379261 0.0079379214 Loop time of 9.61e-07 on 1 procs for 0 steps with 264 atoms 312.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.61e-07 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 115952 ave 115952 max 115952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115952 Ave neighs/atom = 439.21212 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 16264.495512708632305 variable argminscale string $(v_currscale) variable argminscale string 0.99799999999999999822 variable argminstep string $(v_stepnum) variable argminstep string -8 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5648940423237638342 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5648940423237638342 7.5648940423237638342 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5648940423237638342 7.5648940423237638342 y final -7.5648940423237602815 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5648940423237638342 7.5648940423237638342 y final -7.5648940423237602815 7.5648940423237602815 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5648940423237638342 7.5648940423237638342 y final -7.5648940423237602815 7.5648940423237602815 z final -7.5648940423237576169 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5648940423237638342 7.5648940423237638342 y final -7.5648940423237602815 7.5648940423237602815 z final -7.5648940423237576169 7.5648940423237576169 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5648940423237638342 7.5648940423237638342 y final -7.5648940423237602815 7.5648940423237602815 z final -7.5648940423237576169 7.5648940423237576169 xy final -1.0259056753441097956e-07 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5648940423237638342 7.5648940423237638342 y final -7.5648940423237602815 7.5648940423237602815 z final -7.5648940423237576169 7.5648940423237576169 xy final -1.0259056753441097956e-07 xz final -1.0259055371221840423e-07 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5648940423237638342 7.5648940423237638342 y final -7.5648940423237602815 7.5648940423237602815 z final -7.5648940423237576169 7.5648940423237576169 xy final -1.0259056753441097956e-07 xz final -1.0259055371221840423e-07 yz final -1.0259052791525794396e-07 remap Changing box ... triclinic box = (-7.564894 -7.5629995 -7.5629995) to (7.564894 7.5629995 7.5629995) with tilt (-1.0256487e-07 -1.0256486e-07 -1.0256484e-07) triclinic box = (-7.564894 -7.564894 -7.5629995) to (7.564894 7.564894 7.5629995) with tilt (-1.0256487e-07 -1.0256486e-07 -1.0256484e-07) triclinic box = (-7.564894 -7.564894 -7.564894) to (7.564894 7.564894 7.564894) with tilt (-1.0256487e-07 -1.0256486e-07 -1.0256484e-07) triclinic box = (-7.564894 -7.564894 -7.564894) to (7.564894 7.564894 7.564894) with tilt (-1.0259057e-07 -1.0256486e-07 -1.0256484e-07) triclinic box = (-7.564894 -7.564894 -7.564894) to (7.564894 7.564894 7.564894) with tilt (-1.0259057e-07 -1.0259055e-07 -1.0256484e-07) triclinic box = (-7.564894 -7.564894 -7.564894) to (7.564894 7.564894 7.564894) with tilt (-1.0259057e-07 -1.0259055e-07 -1.0259053e-07) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2999097 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030058076 estimated relative force accuracy = 9.0519003e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 269 0.022272103 -8.0805991 15539.843 15539.843 15539.843 0.0072004536 0.0072004555 0.0072004507 -186.34304 15336.632 15336.632 15336.632 0.0071062952 0.007106297 0.0071062923 Loop time of 1.432e-06 on 1 procs for 0 steps with 264 atoms 279.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.432e-06 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 115880 ave 115880 max 115880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115880 Ave neighs/atom = 438.93939 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 15336.632295455383428 variable argminscale string $(v_currscale) variable argminscale string 0.99824999999999997069 variable argminstep string $(v_stepnum) variable argminstep string -7 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5667885812775139698 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5667885812775139698 7.5667885812775139698 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5667885812775139698 7.5667885812775139698 y final -7.5667885812775104171 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5667885812775139698 7.5667885812775139698 y final -7.5667885812775104171 7.5667885812775104171 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5667885812775139698 7.5667885812775139698 y final -7.5667885812775104171 7.5667885812775104171 z final -7.5667885812775077525 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5667885812775139698 7.5667885812775139698 y final -7.5667885812775104171 7.5667885812775104171 z final -7.5667885812775077525 7.5667885812775077525 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5667885812775139698 7.5667885812775139698 y final -7.5667885812775104171 7.5667885812775104171 z final -7.5667885812775077525 7.5667885812775077525 xy final -1.026162601383514903e-07 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5667885812775139698 7.5667885812775139698 y final -7.5667885812775104171 7.5667885812775104171 z final -7.5667885812775077525 7.5667885812775077525 xy final -1.026162601383514903e-07 xz final -1.0261624631269730307e-07 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5667885812775139698 7.5667885812775139698 y final -7.5667885812775104171 7.5667885812775104171 z final -7.5667885812775077525 7.5667885812775077525 xy final -1.026162601383514903e-07 xz final -1.0261624631269730307e-07 yz final -1.0261622050927631076e-07 remap Changing box ... triclinic box = (-7.5667886 -7.564894 -7.564894) to (7.5667886 7.564894 7.564894) with tilt (-1.0259057e-07 -1.0259055e-07 -1.0259053e-07) triclinic box = (-7.5667886 -7.5667886 -7.564894) to (7.5667886 7.5667886 7.564894) with tilt (-1.0259057e-07 -1.0259055e-07 -1.0259053e-07) triclinic box = (-7.5667886 -7.5667886 -7.5667886) to (7.5667886 7.5667886 7.5667886) with tilt (-1.0259057e-07 -1.0259055e-07 -1.0259053e-07) triclinic box = (-7.5667886 -7.5667886 -7.5667886) to (7.5667886 7.5667886 7.5667886) with tilt (-1.0261626e-07 -1.0259055e-07 -1.0259053e-07) triclinic box = (-7.5667886 -7.5667886 -7.5667886) to (7.5667886 7.5667886 7.5667886) with tilt (-1.0261626e-07 -1.0261625e-07 -1.0259053e-07) triclinic box = (-7.5667886 -7.5667886 -7.5667886) to (7.5667886 7.5667886 7.5667886) with tilt (-1.0261626e-07 -1.0261625e-07 -1.0261622e-07) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29989718 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030077441 estimated relative force accuracy = 9.0577321e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 269 0.019019214 -8.0806803 14605.654 14605.654 14605.654 0.0058522032 0.0058522054 0.0058522002 -186.34492 14414.66 14414.66 14414.66 0.0057756755 0.0057756777 0.0057756725 Loop time of 8.82e-07 on 1 procs for 0 steps with 264 atoms 340.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.82e-07 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 115760 ave 115760 max 115760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115760 Ave neighs/atom = 438.48485 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 14414.660067634657025 variable argminscale string $(v_currscale) variable argminscale string 0.99850000000000005418 variable argminstep string $(v_stepnum) variable argminstep string -6 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5686831202312641054 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5686831202312641054 7.5686831202312641054 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5686831202312641054 7.5686831202312641054 y final -7.5686831202312605527 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5686831202312641054 7.5686831202312641054 y final -7.5686831202312605527 7.5686831202312605527 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5686831202312641054 7.5686831202312641054 y final -7.5686831202312605527 7.5686831202312605527 z final -7.5686831202312578881 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5686831202312641054 7.5686831202312641054 y final -7.5686831202312605527 7.5686831202312605527 z final -7.5686831202312578881 7.5686831202312578881 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5686831202312641054 7.5686831202312641054 y final -7.5686831202312605527 7.5686831202312605527 z final -7.5686831202312578881 7.5686831202312578881 xy final -1.0264195274229198781e-07 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5686831202312641054 7.5686831202312641054 y final -7.5686831202312605527 7.5686831202312605527 z final -7.5686831202312578881 7.5686831202312578881 xy final -1.0264195274229198781e-07 xz final -1.0264193891317620192e-07 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5686831202312641054 7.5686831202312641054 y final -7.5686831202312605527 7.5686831202312605527 z final -7.5686831202312578881 7.5686831202312578881 xy final -1.0264195274229198781e-07 xz final -1.0264193891317620192e-07 yz final -1.0264191310329465108e-07 remap Changing box ... triclinic box = (-7.5686831 -7.5667886 -7.5667886) to (7.5686831 7.5667886 7.5667886) with tilt (-1.0261626e-07 -1.0261625e-07 -1.0261622e-07) triclinic box = (-7.5686831 -7.5686831 -7.5667886) to (7.5686831 7.5686831 7.5667886) with tilt (-1.0261626e-07 -1.0261625e-07 -1.0261622e-07) triclinic box = (-7.5686831 -7.5686831 -7.5686831) to (7.5686831 7.5686831 7.5686831) with tilt (-1.0261626e-07 -1.0261625e-07 -1.0261622e-07) triclinic box = (-7.5686831 -7.5686831 -7.5686831) to (7.5686831 7.5686831 7.5686831) with tilt (-1.0264195e-07 -1.0261625e-07 -1.0261622e-07) triclinic box = (-7.5686831 -7.5686831 -7.5686831) to (7.5686831 7.5686831 7.5686831) with tilt (-1.0264195e-07 -1.0264194e-07 -1.0261622e-07) triclinic box = (-7.5686831 -7.5686831 -7.5686831) to (7.5686831 7.5686831 7.5686831) with tilt (-1.0264195e-07 -1.0264194e-07 -1.0264191e-07) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29988467 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.0003009682 estimated relative force accuracy = 9.0635678e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 269 0.01593483 -8.0807668 13671.919 13671.919 13671.919 0.0074536921 0.0074536944 0.0074536889 -186.34691 13493.135 13493.135 13493.135 0.0073562222 0.0073562245 0.007356219 Loop time of 1.232e-06 on 1 procs for 0 steps with 264 atoms 487.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.232e-06 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 115640 ave 115640 max 115640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115640 Ave neighs/atom = 438.0303 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 13493.13515739011018 variable argminscale string $(v_currscale) variable argminscale string 0.99875000000000002665 variable argminstep string $(v_stepnum) variable argminstep string -5 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.570577659185014241 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.570577659185014241 7.570577659185014241 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.570577659185014241 7.570577659185014241 y final -7.5705776591850106882 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.570577659185014241 7.570577659185014241 y final -7.5705776591850106882 7.5705776591850106882 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.570577659185014241 7.570577659185014241 y final -7.5705776591850106882 7.5705776591850106882 z final -7.5705776591850080237 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.570577659185014241 7.570577659185014241 y final -7.5705776591850106882 7.5705776591850106882 z final -7.5705776591850080237 7.5705776591850080237 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.570577659185014241 7.570577659185014241 y final -7.5705776591850106882 7.5705776591850106882 z final -7.5705776591850080237 7.5705776591850080237 xy final -1.0266764534623248531e-07 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.570577659185014241 7.570577659185014241 y final -7.5705776591850106882 7.5705776591850106882 z final -7.5705776591850080237 7.5705776591850080237 xy final -1.0266764534623248531e-07 xz final -1.0266763151365508753e-07 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.570577659185014241 7.570577659185014241 y final -7.5705776591850106882 7.5705776591850106882 z final -7.5705776591850080237 7.5705776591850080237 xy final -1.0266764534623248531e-07 xz final -1.0266763151365508753e-07 yz final -1.0266760569731299141e-07 remap Changing box ... triclinic box = (-7.5705777 -7.5686831 -7.5686831) to (7.5705777 7.5686831 7.5686831) with tilt (-1.0264195e-07 -1.0264194e-07 -1.0264191e-07) triclinic box = (-7.5705777 -7.5705777 -7.5686831) to (7.5705777 7.5705777 7.5686831) with tilt (-1.0264195e-07 -1.0264194e-07 -1.0264191e-07) triclinic box = (-7.5705777 -7.5705777 -7.5705777) to (7.5705777 7.5705777 7.5705777) with tilt (-1.0264195e-07 -1.0264194e-07 -1.0264191e-07) triclinic box = (-7.5705777 -7.5705777 -7.5705777) to (7.5705777 7.5705777 7.5705777) with tilt (-1.0266765e-07 -1.0264194e-07 -1.0264191e-07) triclinic box = (-7.5705777 -7.5705777 -7.5705777) to (7.5705777 7.5705777 7.5705777) with tilt (-1.0266765e-07 -1.0266763e-07 -1.0264191e-07) triclinic box = (-7.5705777 -7.5705777 -7.5705777) to (7.5705777 7.5705777 7.5705777) with tilt (-1.0266765e-07 -1.0266763e-07 -1.0266761e-07) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29987215 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030116211 estimated relative force accuracy = 9.0694074e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 269 0.01288898 -8.0808411 12742.986 12742.986 12742.986 0.006594076 0.0065940786 0.0065940728 -186.34862 12576.349 12576.349 12576.349 0.0065078471 0.0065078496 0.0065078439 Loop time of 1.032e-06 on 1 procs for 0 steps with 264 atoms 290.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.032e-06 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 115592 ave 115592 max 115592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115592 Ave neighs/atom = 437.84848 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 12576.34894790862927 variable argminscale string $(v_currscale) variable argminscale string 0.99899999999999999911 variable argminstep string $(v_stepnum) variable argminstep string -4 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5724721981387634884 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5724721981387634884 7.5724721981387634884 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5724721981387634884 7.5724721981387634884 y final -7.5724721981387599357 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5724721981387634884 7.5724721981387634884 y final -7.5724721981387599357 7.5724721981387599357 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5724721981387634884 7.5724721981387634884 y final -7.5724721981387599357 7.5724721981387599357 z final -7.5724721981387572711 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5724721981387634884 7.5724721981387634884 y final -7.5724721981387599357 7.5724721981387599357 z final -7.5724721981387572711 7.5724721981387572711 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5724721981387634884 7.5724721981387634884 y final -7.5724721981387599357 7.5724721981387599357 z final -7.5724721981387572711 7.5724721981387572711 xy final -1.0269333795017298282e-07 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5724721981387634884 7.5724721981387634884 y final -7.5724721981387599357 7.5724721981387599357 z final -7.5724721981387572711 7.5724721981387572711 xy final -1.0269333795017298282e-07 xz final -1.0269332411413397314e-07 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5724721981387634884 7.5724721981387634884 y final -7.5724721981387599357 7.5724721981387599357 z final -7.5724721981387572711 7.5724721981387572711 xy final -1.0269333795017298282e-07 xz final -1.0269332411413397314e-07 yz final -1.0269329829133133174e-07 remap Changing box ... triclinic box = (-7.5724722 -7.5705777 -7.5705777) to (7.5724722 7.5705777 7.5705777) with tilt (-1.0266765e-07 -1.0266763e-07 -1.0266761e-07) triclinic box = (-7.5724722 -7.5724722 -7.5705777) to (7.5724722 7.5724722 7.5705777) with tilt (-1.0266765e-07 -1.0266763e-07 -1.0266761e-07) triclinic box = (-7.5724722 -7.5724722 -7.5724722) to (7.5724722 7.5724722 7.5724722) with tilt (-1.0266765e-07 -1.0266763e-07 -1.0266761e-07) triclinic box = (-7.5724722 -7.5724722 -7.5724722) to (7.5724722 7.5724722 7.5724722) with tilt (-1.0269334e-07 -1.0266763e-07 -1.0266761e-07) triclinic box = (-7.5724722 -7.5724722 -7.5724722) to (7.5724722 7.5724722 7.5724722) with tilt (-1.0269334e-07 -1.0269332e-07 -1.0266761e-07) triclinic box = (-7.5724722 -7.5724722 -7.5724722) to (7.5724722 7.5724722 7.5724722) with tilt (-1.0269334e-07 -1.0269332e-07 -1.026933e-07) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29985964 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030135614 estimated relative force accuracy = 9.0752508e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 269 0.0098350779 -8.0809156 11815.58 11815.58 11815.58 0.0071125533 0.0071125562 0.0071125502 -186.35034 11661.071 11661.071 11661.071 0.0070195443 0.0070195472 0.0070195413 Loop time of 6.52e-07 on 1 procs for 0 steps with 264 atoms 153.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.52e-07 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 115424 ave 115424 max 115424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115424 Ave neighs/atom = 437.21212 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 11661.070690689402909 variable argminscale string $(v_currscale) variable argminscale string 0.99924999999999997158 variable argminstep string $(v_stepnum) variable argminstep string -3 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5743667370925145121 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5743667370925145121 7.5743667370925145121 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5743667370925145121 7.5743667370925145121 y final -7.5743667370925109594 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5743667370925145121 7.5743667370925145121 y final -7.5743667370925109594 7.5743667370925109594 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5743667370925145121 7.5743667370925145121 y final -7.5743667370925109594 7.5743667370925109594 z final -7.5743667370925082949 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5743667370925145121 7.5743667370925145121 y final -7.5743667370925109594 7.5743667370925109594 z final -7.5743667370925082949 7.5743667370925082949 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5743667370925145121 7.5743667370925145121 y final -7.5743667370925109594 7.5743667370925109594 z final -7.5743667370925082949 7.5743667370925082949 xy final -1.0271903055411348033e-07 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5743667370925145121 7.5743667370925145121 y final -7.5743667370925109594 7.5743667370925109594 z final -7.5743667370925082949 7.5743667370925082949 xy final -1.0271903055411348033e-07 xz final -1.0271901671461287198e-07 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5743667370925145121 7.5743667370925145121 y final -7.5743667370925109594 7.5743667370925109594 z final -7.5743667370925082949 7.5743667370925082949 xy final -1.0271903055411348033e-07 xz final -1.0271901671461287198e-07 yz final -1.027189908853496853e-07 remap Changing box ... triclinic box = (-7.5743667 -7.5724722 -7.5724722) to (7.5743667 7.5724722 7.5724722) with tilt (-1.0269334e-07 -1.0269332e-07 -1.026933e-07) triclinic box = (-7.5743667 -7.5743667 -7.5724722) to (7.5743667 7.5743667 7.5724722) with tilt (-1.0269334e-07 -1.0269332e-07 -1.026933e-07) triclinic box = (-7.5743667 -7.5743667 -7.5743667) to (7.5743667 7.5743667 7.5743667) with tilt (-1.0269334e-07 -1.0269332e-07 -1.026933e-07) triclinic box = (-7.5743667 -7.5743667 -7.5743667) to (7.5743667 7.5743667 7.5743667) with tilt (-1.0271903e-07 -1.0269332e-07 -1.026933e-07) triclinic box = (-7.5743667 -7.5743667 -7.5743667) to (7.5743667 7.5743667 7.5743667) with tilt (-1.0271903e-07 -1.0271902e-07 -1.026933e-07) triclinic box = (-7.5743667 -7.5743667 -7.5743667) to (7.5743667 7.5743667 7.5743667) with tilt (-1.0271903e-07 -1.0271902e-07 -1.0271899e-07) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29984713 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030155031 estimated relative force accuracy = 9.081098e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 269 0.0067932238 -8.0809837 10891.777 10891.777 10891.777 0.0069110731 0.0069110763 0.0069110698 -186.35191 10749.348 10749.348 10749.348 0.0068206989 0.006820702 0.0068206956 Loop time of 6.61e-07 on 1 procs for 0 steps with 264 atoms 302.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.61e-07 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 115376 ave 115376 max 115376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115376 Ave neighs/atom = 437.0303 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 10749.347693932757466 variable argminscale string $(v_currscale) variable argminscale string 0.99950000000000005507 variable argminstep string $(v_stepnum) variable argminstep string -2 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5762612760462637596 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5762612760462637596 7.5762612760462637596 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5762612760462637596 7.5762612760462637596 y final -7.5762612760462602068 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5762612760462637596 7.5762612760462637596 y final -7.5762612760462602068 7.5762612760462602068 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5762612760462637596 7.5762612760462637596 y final -7.5762612760462602068 7.5762612760462602068 z final -7.5762612760462575423 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5762612760462637596 7.5762612760462637596 y final -7.5762612760462602068 7.5762612760462602068 z final -7.5762612760462575423 7.5762612760462575423 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5762612760462637596 7.5762612760462637596 y final -7.5762612760462602068 7.5762612760462602068 z final -7.5762612760462575423 7.5762612760462575423 xy final -1.0274472315805397783e-07 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5762612760462637596 7.5762612760462637596 y final -7.5762612760462602068 7.5762612760462602068 z final -7.5762612760462575423 7.5762612760462575423 xy final -1.0274472315805397783e-07 xz final -1.0274470931509177083e-07 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5762612760462637596 7.5762612760462637596 y final -7.5762612760462602068 7.5762612760462602068 z final -7.5762612760462575423 7.5762612760462575423 xy final -1.0274472315805397783e-07 xz final -1.0274470931509177083e-07 yz final -1.0274468347936803887e-07 remap Changing box ... triclinic box = (-7.5762613 -7.5743667 -7.5743667) to (7.5762613 7.5743667 7.5743667) with tilt (-1.0271903e-07 -1.0271902e-07 -1.0271899e-07) triclinic box = (-7.5762613 -7.5762613 -7.5743667) to (7.5762613 7.5762613 7.5743667) with tilt (-1.0271903e-07 -1.0271902e-07 -1.0271899e-07) triclinic box = (-7.5762613 -7.5762613 -7.5762613) to (7.5762613 7.5762613 7.5762613) with tilt (-1.0271903e-07 -1.0271902e-07 -1.0271899e-07) triclinic box = (-7.5762613 -7.5762613 -7.5762613) to (7.5762613 7.5762613 7.5762613) with tilt (-1.0274472e-07 -1.0271902e-07 -1.0271899e-07) triclinic box = (-7.5762613 -7.5762613 -7.5762613) to (7.5762613 7.5762613 7.5762613) with tilt (-1.0274472e-07 -1.0274471e-07 -1.0271899e-07) triclinic box = (-7.5762613 -7.5762613 -7.5762613) to (7.5762613 7.5762613 7.5762613) with tilt (-1.0274472e-07 -1.0274471e-07 -1.0274468e-07) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29983463 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.0003017446 estimated relative force accuracy = 9.0869491e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 269 0.0037603111 -8.0810467 9970.655 9970.655 9970.655 0.0074436252 0.0074436285 0.0074436221 -186.35337 9840.2714 9840.2714 9840.2714 0.0073462869 0.0073462902 0.0073462838 Loop time of 6.61e-07 on 1 procs for 0 steps with 264 atoms 151.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.61e-07 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 115280 ave 115280 max 115280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115280 Ave neighs/atom = 436.66667 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 9840.2714415702921542 variable argminscale string $(v_currscale) variable argminscale string 0.99975000000000002753 variable argminstep string $(v_stepnum) variable argminstep string -1 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5781558150000138951 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5781558150000138951 7.5781558150000138951 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5781558150000138951 7.5781558150000138951 y final -7.5781558150000103424 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5781558150000138951 7.5781558150000138951 y final -7.5781558150000103424 7.5781558150000103424 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5781558150000138951 7.5781558150000138951 y final -7.5781558150000103424 7.5781558150000103424 z final -7.5781558150000076779 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5781558150000138951 7.5781558150000138951 y final -7.5781558150000103424 7.5781558150000103424 z final -7.5781558150000076779 7.5781558150000076779 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5781558150000138951 7.5781558150000138951 y final -7.5781558150000103424 7.5781558150000103424 z final -7.5781558150000076779 7.5781558150000076779 xy final -1.0277041576199447534e-07 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5781558150000138951 7.5781558150000138951 y final -7.5781558150000103424 7.5781558150000103424 z final -7.5781558150000076779 7.5781558150000076779 xy final -1.0277041576199447534e-07 xz final -1.0277040191557065644e-07 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5781558150000138951 7.5781558150000138951 y final -7.5781558150000103424 7.5781558150000103424 z final -7.5781558150000076779 7.5781558150000076779 xy final -1.0277041576199447534e-07 xz final -1.0277040191557065644e-07 yz final -1.0277037607338637919e-07 remap Changing box ... triclinic box = (-7.5781558 -7.5762613 -7.5762613) to (7.5781558 7.5762613 7.5762613) with tilt (-1.0274472e-07 -1.0274471e-07 -1.0274468e-07) triclinic box = (-7.5781558 -7.5781558 -7.5762613) to (7.5781558 7.5781558 7.5762613) with tilt (-1.0274472e-07 -1.0274471e-07 -1.0274468e-07) triclinic box = (-7.5781558 -7.5781558 -7.5781558) to (7.5781558 7.5781558 7.5781558) with tilt (-1.0274472e-07 -1.0274471e-07 -1.0274468e-07) triclinic box = (-7.5781558 -7.5781558 -7.5781558) to (7.5781558 7.5781558 7.5781558) with tilt (-1.0277042e-07 -1.0274471e-07 -1.0274468e-07) triclinic box = (-7.5781558 -7.5781558 -7.5781558) to (7.5781558 7.5781558 7.5781558) with tilt (-1.0277042e-07 -1.027704e-07 -1.0274468e-07) triclinic box = (-7.5781558 -7.5781558 -7.5781558) to (7.5781558 7.5781558 7.5781558) with tilt (-1.0277042e-07 -1.027704e-07 -1.0277038e-07) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29982212 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030193903 estimated relative force accuracy = 9.0928041e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 269 0.0010856446 -8.0811043 9052.4614 9052.4614 9052.4614 0.0060819428 0.0060819467 0.0060819396 -186.35469 8934.0848 8934.0848 8934.0848 0.0060024108 0.0060024147 0.0060024077 Loop time of 7.31e-07 on 1 procs for 0 steps with 264 atoms 273.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.31e-07 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 115208 ave 115208 max 115208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115208 Ave neighs/atom = 436.39394 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 8934.084806903027129 variable argminscale string $(v_currscale) variable argminscale string 1 variable argminstep string $(v_stepnum) variable argminstep string 0 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5800503539537649189 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5800503539537649189 7.5800503539537649189 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5800503539537649189 7.5800503539537649189 y final -7.5800503539537613662 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5800503539537649189 7.5800503539537649189 y final -7.5800503539537613662 7.5800503539537613662 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5800503539537649189 7.5800503539537649189 y final -7.5800503539537613662 7.5800503539537613662 z final -7.5800503539537587017 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5800503539537649189 7.5800503539537649189 y final -7.5800503539537613662 7.5800503539537613662 z final -7.5800503539537587017 7.5800503539537587017 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5800503539537649189 7.5800503539537649189 y final -7.5800503539537613662 7.5800503539537613662 z final -7.5800503539537587017 7.5800503539537587017 xy final -1.0279610836593498608e-07 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5800503539537649189 7.5800503539537649189 y final -7.5800503539537613662 7.5800503539537613662 z final -7.5800503539537587017 7.5800503539537587017 xy final -1.0279610836593498608e-07 xz final -1.0279609451604955528e-07 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5800503539537649189 7.5800503539537649189 y final -7.5800503539537613662 7.5800503539537613662 z final -7.5800503539537587017 7.5800503539537587017 xy final -1.0279610836593498608e-07 xz final -1.0279609451604955528e-07 yz final -1.0279606866740473276e-07 remap Changing box ... triclinic box = (-7.5800504 -7.5781558 -7.5781558) to (7.5800504 7.5781558 7.5781558) with tilt (-1.0277042e-07 -1.027704e-07 -1.0277038e-07) triclinic box = (-7.5800504 -7.5800504 -7.5781558) to (7.5800504 7.5800504 7.5781558) with tilt (-1.0277042e-07 -1.027704e-07 -1.0277038e-07) triclinic box = (-7.5800504 -7.5800504 -7.5800504) to (7.5800504 7.5800504 7.5800504) with tilt (-1.0277042e-07 -1.027704e-07 -1.0277038e-07) triclinic box = (-7.5800504 -7.5800504 -7.5800504) to (7.5800504 7.5800504 7.5800504) with tilt (-1.0279611e-07 -1.027704e-07 -1.0277038e-07) triclinic box = (-7.5800504 -7.5800504 -7.5800504) to (7.5800504 7.5800504 7.5800504) with tilt (-1.0279611e-07 -1.0279609e-07 -1.0277038e-07) triclinic box = (-7.5800504 -7.5800504 -7.5800504) to (7.5800504 7.5800504 7.5800504) with tilt (-1.0279611e-07 -1.0279609e-07 -1.0279607e-07) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29980962 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030213358 estimated relative force accuracy = 9.0986629e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 269 0.0035642989 -8.0811579 8137.3077 8137.3077 8137.3077 0.009643337 0.0096433411 0.0096433339 -186.35593 8030.8983 8030.8983 8030.8983 0.0095172337 0.0095172377 0.0095172306 Loop time of 7.21e-07 on 1 procs for 0 steps with 264 atoms 277.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.21e-07 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 115160 ave 115160 max 115160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115160 Ave neighs/atom = 436.21212 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 8030.8982558377765599 variable argminscale string $(v_currscale) variable argminscale string 1.0002500000000000835 variable argminstep string $(v_stepnum) variable argminstep string 1 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5819448929075132781 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5819448929075132781 7.5819448929075132781 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5819448929075132781 7.5819448929075132781 y final -7.5819448929075097254 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5819448929075132781 7.5819448929075132781 y final -7.5819448929075097254 7.5819448929075097254 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5819448929075132781 7.5819448929075132781 y final -7.5819448929075097254 7.5819448929075097254 z final -7.5819448929075070609 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5819448929075132781 7.5819448929075132781 y final -7.5819448929075097254 7.5819448929075097254 z final -7.5819448929075070609 7.5819448929075070609 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5819448929075132781 7.5819448929075132781 y final -7.5819448929075097254 7.5819448929075097254 z final -7.5819448929075070609 7.5819448929075070609 xy final -1.0282180096987547036e-07 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5819448929075132781 7.5819448929075132781 y final -7.5819448929075097254 7.5819448929075097254 z final -7.5819448929075070609 7.5819448929075070609 xy final -1.0282180096987547036e-07 xz final -1.0282178711652844089e-07 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5819448929075132781 7.5819448929075132781 y final -7.5819448929075097254 7.5819448929075097254 z final -7.5819448929075070609 7.5819448929075070609 xy final -1.0282180096987547036e-07 xz final -1.0282178711652844089e-07 yz final -1.0282176126142307308e-07 remap Changing box ... triclinic box = (-7.5819449 -7.5800504 -7.5800504) to (7.5819449 7.5800504 7.5800504) with tilt (-1.0279611e-07 -1.0279609e-07 -1.0279607e-07) triclinic box = (-7.5819449 -7.5819449 -7.5800504) to (7.5819449 7.5819449 7.5800504) with tilt (-1.0279611e-07 -1.0279609e-07 -1.0279607e-07) triclinic box = (-7.5819449 -7.5819449 -7.5819449) to (7.5819449 7.5819449 7.5819449) with tilt (-1.0279611e-07 -1.0279609e-07 -1.0279607e-07) triclinic box = (-7.5819449 -7.5819449 -7.5819449) to (7.5819449 7.5819449 7.5819449) with tilt (-1.028218e-07 -1.0279609e-07 -1.0279607e-07) triclinic box = (-7.5819449 -7.5819449 -7.5819449) to (7.5819449 7.5819449 7.5819449) with tilt (-1.028218e-07 -1.0282179e-07 -1.0279607e-07) triclinic box = (-7.5819449 -7.5819449 -7.5819449) to (7.5819449 7.5819449 7.5819449) with tilt (-1.028218e-07 -1.0282179e-07 -1.0282176e-07) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29979712 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030232825 estimated relative force accuracy = 9.1045256e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 269 0.0067642154 -8.0812023 7226.1457 7226.1457 7226.1457 0.0065895414 0.0065895454 0.0065895381 -186.35695 7131.6513 7131.6513 7131.6513 0.0065033717 0.0065033756 0.0065033685 Loop time of 6.11e-07 on 1 procs for 0 steps with 264 atoms 163.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.11e-07 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 115112 ave 115112 max 115112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115112 Ave neighs/atom = 436.0303 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 7131.6513190268533435 variable argminscale string $(v_currscale) variable argminscale string 1.0004999999999999449 variable argminstep string $(v_stepnum) variable argminstep string 2 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5838394318612643019 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5838394318612643019 7.5838394318612643019 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5838394318612643019 7.5838394318612643019 y final -7.5838394318612607492 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5838394318612643019 7.5838394318612643019 y final -7.5838394318612607492 7.5838394318612607492 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5838394318612643019 7.5838394318612643019 y final -7.5838394318612607492 7.5838394318612607492 z final -7.5838394318612580847 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5838394318612643019 7.5838394318612643019 y final -7.5838394318612607492 7.5838394318612607492 z final -7.5838394318612580847 7.5838394318612580847 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5838394318612643019 7.5838394318612643019 y final -7.5838394318612607492 7.5838394318612607492 z final -7.5838394318612580847 7.5838394318612580847 xy final -1.0284749357381596786e-07 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5838394318612643019 7.5838394318612643019 y final -7.5838394318612607492 7.5838394318612607492 z final -7.5838394318612580847 7.5838394318612580847 xy final -1.0284749357381596786e-07 xz final -1.0284747971700733974e-07 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5838394318612643019 7.5838394318612643019 y final -7.5838394318612607492 7.5838394318612607492 z final -7.5838394318612580847 7.5838394318612580847 xy final -1.0284749357381596786e-07 xz final -1.0284747971700733974e-07 yz final -1.0284745385544142665e-07 remap Changing box ... triclinic box = (-7.5838394 -7.5819449 -7.5819449) to (7.5838394 7.5819449 7.5819449) with tilt (-1.028218e-07 -1.0282179e-07 -1.0282176e-07) triclinic box = (-7.5838394 -7.5838394 -7.5819449) to (7.5838394 7.5838394 7.5819449) with tilt (-1.028218e-07 -1.0282179e-07 -1.0282176e-07) triclinic box = (-7.5838394 -7.5838394 -7.5838394) to (7.5838394 7.5838394 7.5838394) with tilt (-1.028218e-07 -1.0282179e-07 -1.0282176e-07) triclinic box = (-7.5838394 -7.5838394 -7.5838394) to (7.5838394 7.5838394 7.5838394) with tilt (-1.0284749e-07 -1.0282179e-07 -1.0282176e-07) triclinic box = (-7.5838394 -7.5838394 -7.5838394) to (7.5838394 7.5838394 7.5838394) with tilt (-1.0284749e-07 -1.0284748e-07 -1.0282176e-07) triclinic box = (-7.5838394 -7.5838394 -7.5838394) to (7.5838394 7.5838394 7.5838394) with tilt (-1.0284749e-07 -1.0284748e-07 -1.0284745e-07) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29978462 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030252306 estimated relative force accuracy = 9.1103921e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 269 0.0099547211 -8.0812409 6317.6195 6317.6195 6317.6195 0.0078209121 0.0078209162 0.0078209089 -186.35784 6235.0057 6235.0057 6235.0057 0.0077186401 0.0077186442 0.0077186369 Loop time of 7.22e-07 on 1 procs for 0 steps with 264 atoms 138.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.22e-07 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 115064 ave 115064 max 115064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115064 Ave neighs/atom = 435.84848 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 6235.0057116784691971 variable argminscale string $(v_currscale) variable argminscale string 1.0007500000000000284 variable argminstep string $(v_stepnum) variable argminstep string 3 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5857339708150126611 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5857339708150126611 7.5857339708150126611 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5857339708150126611 7.5857339708150126611 y final -7.5857339708150091084 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5857339708150126611 7.5857339708150126611 y final -7.5857339708150091084 7.5857339708150091084 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5857339708150126611 7.5857339708150126611 y final -7.5857339708150091084 7.5857339708150091084 z final -7.5857339708150064439 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5857339708150126611 7.5857339708150126611 y final -7.5857339708150091084 7.5857339708150091084 z final -7.5857339708150064439 7.5857339708150064439 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5857339708150126611 7.5857339708150126611 y final -7.5857339708150091084 7.5857339708150091084 z final -7.5857339708150064439 7.5857339708150064439 xy final -1.0287318617775645214e-07 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5857339708150126611 7.5857339708150126611 y final -7.5857339708150091084 7.5857339708150091084 z final -7.5857339708150064439 7.5857339708150064439 xy final -1.0287318617775645214e-07 xz final -1.0287317231748621211e-07 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5857339708150126611 7.5857339708150126611 y final -7.5857339708150091084 7.5857339708150091084 z final -7.5857339708150064439 7.5857339708150064439 xy final -1.0287318617775645214e-07 xz final -1.0287317231748621211e-07 yz final -1.0287314644945975374e-07 remap Changing box ... triclinic box = (-7.585734 -7.5838394 -7.5838394) to (7.585734 7.5838394 7.5838394) with tilt (-1.0284749e-07 -1.0284748e-07 -1.0284745e-07) triclinic box = (-7.585734 -7.585734 -7.5838394) to (7.585734 7.585734 7.5838394) with tilt (-1.0284749e-07 -1.0284748e-07 -1.0284745e-07) triclinic box = (-7.585734 -7.585734 -7.585734) to (7.585734 7.585734 7.585734) with tilt (-1.0284749e-07 -1.0284748e-07 -1.0284745e-07) triclinic box = (-7.585734 -7.585734 -7.585734) to (7.585734 7.585734 7.585734) with tilt (-1.0287319e-07 -1.0284748e-07 -1.0284745e-07) triclinic box = (-7.585734 -7.585734 -7.585734) to (7.585734 7.585734 7.585734) with tilt (-1.0287319e-07 -1.0287317e-07 -1.0284745e-07) triclinic box = (-7.585734 -7.585734 -7.585734) to (7.585734 7.585734 7.585734) with tilt (-1.0287319e-07 -1.0287317e-07 -1.0287315e-07) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29977212 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030271799 estimated relative force accuracy = 9.1162624e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 269 0.013178794 -8.0812557 5417.0071 5417.0071 5417.0071 0.0056184285 0.0056184324 0.005618425 -186.35818 5346.1704 5346.1704 5346.1704 0.0055449578 0.0055449617 0.0055449544 Loop time of 7.02e-07 on 1 procs for 0 steps with 264 atoms 142.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.02e-07 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114944 ave 114944 max 114944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114944 Ave neighs/atom = 435.39394 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 5346.1703754882528301 variable argminscale string $(v_currscale) variable argminscale string 1.0009999999999998899 variable argminstep string $(v_stepnum) variable argminstep string 4 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5876285097687636849 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5876285097687636849 7.5876285097687636849 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5876285097687636849 7.5876285097687636849 y final -7.5876285097687601322 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5876285097687636849 7.5876285097687636849 y final -7.5876285097687601322 7.5876285097687601322 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5876285097687636849 7.5876285097687636849 y final -7.5876285097687601322 7.5876285097687601322 z final -7.5876285097687574677 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5876285097687636849 7.5876285097687636849 y final -7.5876285097687601322 7.5876285097687601322 z final -7.5876285097687574677 7.5876285097687574677 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5876285097687636849 7.5876285097687636849 y final -7.5876285097687601322 7.5876285097687601322 z final -7.5876285097687574677 7.5876285097687574677 xy final -1.0289887878169696288e-07 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5876285097687636849 7.5876285097687636849 y final -7.5876285097687601322 7.5876285097687601322 z final -7.5876285097687574677 7.5876285097687574677 xy final -1.0289887878169696288e-07 xz final -1.0289886491796511096e-07 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5876285097687636849 7.5876285097687636849 y final -7.5876285097687601322 7.5876285097687601322 z final -7.5876285097687574677 7.5876285097687574677 xy final -1.0289887878169696288e-07 xz final -1.0289886491796511096e-07 yz final -1.028988390434781073e-07 remap Changing box ... triclinic box = (-7.5876285 -7.585734 -7.585734) to (7.5876285 7.585734 7.585734) with tilt (-1.0287319e-07 -1.0287317e-07 -1.0287315e-07) triclinic box = (-7.5876285 -7.5876285 -7.585734) to (7.5876285 7.5876285 7.585734) with tilt (-1.0287319e-07 -1.0287317e-07 -1.0287315e-07) triclinic box = (-7.5876285 -7.5876285 -7.5876285) to (7.5876285 7.5876285 7.5876285) with tilt (-1.0287319e-07 -1.0287317e-07 -1.0287315e-07) triclinic box = (-7.5876285 -7.5876285 -7.5876285) to (7.5876285 7.5876285 7.5876285) with tilt (-1.0289888e-07 -1.0287317e-07 -1.0287315e-07) triclinic box = (-7.5876285 -7.5876285 -7.5876285) to (7.5876285 7.5876285 7.5876285) with tilt (-1.0289888e-07 -1.0289886e-07 -1.0287315e-07) triclinic box = (-7.5876285 -7.5876285 -7.5876285) to (7.5876285 7.5876285 7.5876285) with tilt (-1.0289888e-07 -1.0289886e-07 -1.0289884e-07) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29975962 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030291305 estimated relative force accuracy = 9.1221366e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 269 0.016356949 -8.081284 4514.4499 4514.4499 4514.4499 0.0070257392 0.0070257432 0.0070257357 -186.35884 4455.4156 4455.4156 4455.4156 0.0069338655 0.0069338694 0.0069338621 Loop time of 6.71e-07 on 1 procs for 0 steps with 264 atoms 298.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.71e-07 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114800 ave 114800 max 114800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114800 Ave neighs/atom = 434.84848 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 4455.4156276090434403 variable argminscale string $(v_currscale) variable argminscale string 1.0012499999999999734 variable argminstep string $(v_stepnum) variable argminstep string 5 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5895230487225147087 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5895230487225147087 7.5895230487225147087 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5895230487225147087 7.5895230487225147087 y final -7.589523048722511156 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5895230487225147087 7.5895230487225147087 y final -7.589523048722511156 7.589523048722511156 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5895230487225147087 7.5895230487225147087 y final -7.589523048722511156 7.589523048722511156 z final -7.5895230487225084914 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5895230487225147087 7.5895230487225147087 y final -7.589523048722511156 7.589523048722511156 z final -7.5895230487225084914 7.5895230487225084914 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5895230487225147087 7.5895230487225147087 y final -7.589523048722511156 7.589523048722511156 z final -7.5895230487225084914 7.5895230487225084914 xy final -1.0292457138563747362e-07 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5895230487225147087 7.5895230487225147087 y final -7.589523048722511156 7.589523048722511156 z final -7.5895230487225084914 7.5895230487225084914 xy final -1.0292457138563747362e-07 xz final -1.0292455751844402304e-07 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5895230487225147087 7.5895230487225147087 y final -7.589523048722511156 7.589523048722511156 z final -7.5895230487225084914 7.5895230487225084914 xy final -1.0292457138563747362e-07 xz final -1.0292455751844402304e-07 yz final -1.0292453163749646087e-07 remap Changing box ... triclinic box = (-7.589523 -7.5876285 -7.5876285) to (7.589523 7.5876285 7.5876285) with tilt (-1.0289888e-07 -1.0289886e-07 -1.0289884e-07) triclinic box = (-7.589523 -7.589523 -7.5876285) to (7.589523 7.589523 7.5876285) with tilt (-1.0289888e-07 -1.0289886e-07 -1.0289884e-07) triclinic box = (-7.589523 -7.589523 -7.589523) to (7.589523 7.589523 7.589523) with tilt (-1.0289888e-07 -1.0289886e-07 -1.0289884e-07) triclinic box = (-7.589523 -7.589523 -7.589523) to (7.589523 7.589523 7.589523) with tilt (-1.0292457e-07 -1.0289886e-07 -1.0289884e-07) triclinic box = (-7.589523 -7.589523 -7.589523) to (7.589523 7.589523 7.589523) with tilt (-1.0292457e-07 -1.0292456e-07 -1.0289884e-07) triclinic box = (-7.589523 -7.589523 -7.589523) to (7.589523 7.589523 7.589523) with tilt (-1.0292457e-07 -1.0292456e-07 -1.0292453e-07) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29974713 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030310824 estimated relative force accuracy = 9.1280147e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 269 0.019539138 -8.0813 3616.4644 3616.4644 3616.4644 0.0076614943 0.0076614983 0.0076614907 -186.35921 3569.1729 3569.1729 3569.1729 0.007561307 0.0075613109 0.0075613035 Loop time of 6.81e-07 on 1 procs for 0 steps with 264 atoms 293.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.81e-07 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114752 ave 114752 max 114752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114752 Ave neighs/atom = 434.66667 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 3569.1728672687681865 variable argminscale string $(v_currscale) variable argminscale string 1.0015000000000000568 variable argminstep string $(v_stepnum) variable argminstep string 6 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5914175876762630679 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5914175876762630679 7.5914175876762630679 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5914175876762630679 7.5914175876762630679 y final -7.5914175876762595152 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5914175876762630679 7.5914175876762630679 y final -7.5914175876762595152 7.5914175876762595152 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5914175876762630679 7.5914175876762630679 y final -7.5914175876762595152 7.5914175876762595152 z final -7.5914175876762568507 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5914175876762630679 7.5914175876762630679 y final -7.5914175876762595152 7.5914175876762595152 z final -7.5914175876762568507 7.5914175876762568507 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5914175876762630679 7.5914175876762630679 y final -7.5914175876762595152 7.5914175876762595152 z final -7.5914175876762568507 7.5914175876762568507 xy final -1.0295026398957795789e-07 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5914175876762630679 7.5914175876762630679 y final -7.5914175876762595152 7.5914175876762595152 z final -7.5914175876762568507 7.5914175876762568507 xy final -1.0295026398957795789e-07 xz final -1.0295025011892289541e-07 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5914175876762630679 7.5914175876762630679 y final -7.5914175876762595152 7.5914175876762595152 z final -7.5914175876762568507 7.5914175876762568507 xy final -1.0295026398957795789e-07 xz final -1.0295025011892289541e-07 yz final -1.0295022423151480119e-07 remap Changing box ... triclinic box = (-7.5914176 -7.589523 -7.589523) to (7.5914176 7.589523 7.589523) with tilt (-1.0292457e-07 -1.0292456e-07 -1.0292453e-07) triclinic box = (-7.5914176 -7.5914176 -7.589523) to (7.5914176 7.5914176 7.589523) with tilt (-1.0292457e-07 -1.0292456e-07 -1.0292453e-07) triclinic box = (-7.5914176 -7.5914176 -7.5914176) to (7.5914176 7.5914176 7.5914176) with tilt (-1.0292457e-07 -1.0292456e-07 -1.0292453e-07) triclinic box = (-7.5914176 -7.5914176 -7.5914176) to (7.5914176 7.5914176 7.5914176) with tilt (-1.0295026e-07 -1.0292456e-07 -1.0292453e-07) triclinic box = (-7.5914176 -7.5914176 -7.5914176) to (7.5914176 7.5914176 7.5914176) with tilt (-1.0295026e-07 -1.0295025e-07 -1.0292453e-07) triclinic box = (-7.5914176 -7.5914176 -7.5914176) to (7.5914176 7.5914176 7.5914176) with tilt (-1.0295026e-07 -1.0295025e-07 -1.0295022e-07) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29973463 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030330356 estimated relative force accuracy = 9.1338965e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 269 0.022702832 -8.0813145 2720.9134 2720.9134 2720.9134 0.0037747652 0.0037747688 0.0037747612 -186.35954 2685.3327 2685.3327 2685.3327 0.0037254036 0.0037254072 0.0037253996 Loop time of 6.72e-07 on 1 procs for 0 steps with 264 atoms 148.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.72e-07 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114656 ave 114656 max 114656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114656 Ave neighs/atom = 434.30303 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 2685.3327071298108422 variable argminscale string $(v_currscale) variable argminscale string 1.0017499999999999183 variable argminstep string $(v_stepnum) variable argminstep string 7 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5933121266300140917 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5933121266300140917 7.5933121266300140917 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5933121266300140917 7.5933121266300140917 y final -7.593312126630010539 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5933121266300140917 7.5933121266300140917 y final -7.593312126630010539 7.593312126630010539 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5933121266300140917 7.5933121266300140917 y final -7.593312126630010539 7.593312126630010539 z final -7.5933121266300078744 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5933121266300140917 7.5933121266300140917 y final -7.593312126630010539 7.593312126630010539 z final -7.5933121266300078744 7.5933121266300078744 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5933121266300140917 7.5933121266300140917 y final -7.593312126630010539 7.593312126630010539 z final -7.5933121266300078744 7.5933121266300078744 xy final -1.0297595659351846863e-07 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5933121266300140917 7.5933121266300140917 y final -7.593312126630010539 7.593312126630010539 z final -7.5933121266300078744 7.5933121266300078744 xy final -1.0297595659351846863e-07 xz final -1.0297594271940179426e-07 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5933121266300140917 7.5933121266300140917 y final -7.593312126630010539 7.593312126630010539 z final -7.5933121266300078744 7.5933121266300078744 xy final -1.0297595659351846863e-07 xz final -1.0297594271940179426e-07 yz final -1.0297591682553315476e-07 remap Changing box ... triclinic box = (-7.5933121 -7.5914176 -7.5914176) to (7.5933121 7.5914176 7.5914176) with tilt (-1.0295026e-07 -1.0295025e-07 -1.0295022e-07) triclinic box = (-7.5933121 -7.5933121 -7.5914176) to (7.5933121 7.5933121 7.5914176) with tilt (-1.0295026e-07 -1.0295025e-07 -1.0295022e-07) triclinic box = (-7.5933121 -7.5933121 -7.5933121) to (7.5933121 7.5933121 7.5933121) with tilt (-1.0295026e-07 -1.0295025e-07 -1.0295022e-07) triclinic box = (-7.5933121 -7.5933121 -7.5933121) to (7.5933121 7.5933121 7.5933121) with tilt (-1.0297596e-07 -1.0295025e-07 -1.0295022e-07) triclinic box = (-7.5933121 -7.5933121 -7.5933121) to (7.5933121 7.5933121 7.5933121) with tilt (-1.0297596e-07 -1.0297594e-07 -1.0295022e-07) triclinic box = (-7.5933121 -7.5933121 -7.5933121) to (7.5933121 7.5933121 7.5933121) with tilt (-1.0297596e-07 -1.0297594e-07 -1.0297592e-07) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29972214 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.000303499 estimated relative force accuracy = 9.1397823e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 269 0.025860479 -8.0813295 1826.9024 1826.9024 1826.9024 0.0069499912 0.0069499956 0.0069499872 -186.35989 1803.0125 1803.0125 1803.0125 0.0068591081 0.0068591123 0.0068591041 Loop time of 6.51e-07 on 1 procs for 0 steps with 264 atoms 307.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.51e-07 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114656 ave 114656 max 114656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114656 Ave neighs/atom = 434.30303 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 1803.0124825247382887 variable argminscale string $(v_currscale) variable argminscale string 1.0020000000000000018 variable argminstep string $(v_stepnum) variable argminstep string 8 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5952066655837642273 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5952066655837642273 7.5952066655837642273 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5952066655837642273 7.5952066655837642273 y final -7.5952066655837606746 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5952066655837642273 7.5952066655837642273 y final -7.5952066655837606746 7.5952066655837606746 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5952066655837642273 7.5952066655837642273 y final -7.5952066655837606746 7.5952066655837606746 z final -7.59520666558375801 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5952066655837642273 7.5952066655837642273 y final -7.5952066655837606746 7.5952066655837606746 z final -7.59520666558375801 7.59520666558375801 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5952066655837642273 7.5952066655837642273 y final -7.5952066655837606746 7.5952066655837606746 z final -7.59520666558375801 7.59520666558375801 xy final -1.0300164919745896614e-07 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5952066655837642273 7.5952066655837642273 y final -7.5952066655837606746 7.5952066655837606746 z final -7.59520666558375801 7.59520666558375801 xy final -1.0300164919745896614e-07 xz final -1.030016353198806931e-07 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5952066655837642273 7.5952066655837642273 y final -7.5952066655837606746 7.5952066655837606746 z final -7.59520666558375801 7.59520666558375801 xy final -1.0300164919745896614e-07 xz final -1.030016353198806931e-07 yz final -1.0300160941955150832e-07 remap Changing box ... triclinic box = (-7.5952067 -7.5933121 -7.5933121) to (7.5952067 7.5933121 7.5933121) with tilt (-1.0297596e-07 -1.0297594e-07 -1.0297592e-07) triclinic box = (-7.5952067 -7.5952067 -7.5933121) to (7.5952067 7.5952067 7.5933121) with tilt (-1.0297596e-07 -1.0297594e-07 -1.0297592e-07) triclinic box = (-7.5952067 -7.5952067 -7.5952067) to (7.5952067 7.5952067 7.5952067) with tilt (-1.0297596e-07 -1.0297594e-07 -1.0297592e-07) triclinic box = (-7.5952067 -7.5952067 -7.5952067) to (7.5952067 7.5952067 7.5952067) with tilt (-1.0300165e-07 -1.0297594e-07 -1.0297592e-07) triclinic box = (-7.5952067 -7.5952067 -7.5952067) to (7.5952067 7.5952067 7.5952067) with tilt (-1.0300165e-07 -1.0300164e-07 -1.0297592e-07) triclinic box = (-7.5952067 -7.5952067 -7.5952067) to (7.5952067 7.5952067 7.5952067) with tilt (-1.0300165e-07 -1.0300164e-07 -1.0300161e-07) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29970965 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030369457 estimated relative force accuracy = 9.1456719e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 269 0.029011308 -8.0813338 936.74905 936.74905 936.74905 0.0061267225 0.0061267269 0.0061267182 -186.35999 924.49943 924.49943 924.49943 0.006046605 0.0060466094 0.0060466007 Loop time of 7.51e-07 on 1 procs for 0 steps with 264 atoms 266.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.51e-07 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114560 ave 114560 max 114560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114560 Ave neighs/atom = 433.93939 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 924.49943024844901629 variable argminscale string $(v_currscale) variable argminscale string 1.0022500000000000853 variable argminstep string $(v_stepnum) variable argminstep string 9 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5971012045375134747 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5971012045375134747 7.5971012045375134747 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5971012045375134747 7.5971012045375134747 y final -7.597101204537509922 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5971012045375134747 7.5971012045375134747 y final -7.597101204537509922 7.597101204537509922 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5971012045375134747 7.5971012045375134747 y final -7.597101204537509922 7.597101204537509922 z final -7.5971012045375072574 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5971012045375134747 7.5971012045375134747 y final -7.597101204537509922 7.597101204537509922 z final -7.5971012045375072574 7.5971012045375072574 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5971012045375134747 7.5971012045375134747 y final -7.597101204537509922 7.597101204537509922 z final -7.5971012045375072574 7.5971012045375072574 xy final -1.0302734180139945041e-07 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5971012045375134747 7.5971012045375134747 y final -7.597101204537509922 7.597101204537509922 z final -7.5971012045375072574 7.5971012045375072574 xy final -1.0302734180139945041e-07 xz final -1.0302732792035957871e-07 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5971012045375134747 7.5971012045375134747 y final -7.597101204537509922 7.597101204537509922 z final -7.5971012045375072574 7.5971012045375072574 xy final -1.0302734180139945041e-07 xz final -1.0302732792035957871e-07 yz final -1.0302730201356983541e-07 remap Changing box ... triclinic box = (-7.5971012 -7.5952067 -7.5952067) to (7.5971012 7.5952067 7.5952067) with tilt (-1.0300165e-07 -1.0300164e-07 -1.0300161e-07) triclinic box = (-7.5971012 -7.5971012 -7.5952067) to (7.5971012 7.5971012 7.5952067) with tilt (-1.0300165e-07 -1.0300164e-07 -1.0300161e-07) triclinic box = (-7.5971012 -7.5971012 -7.5971012) to (7.5971012 7.5971012 7.5971012) with tilt (-1.0300165e-07 -1.0300164e-07 -1.0300161e-07) triclinic box = (-7.5971012 -7.5971012 -7.5971012) to (7.5971012 7.5971012 7.5971012) with tilt (-1.0302734e-07 -1.0300164e-07 -1.0300161e-07) triclinic box = (-7.5971012 -7.5971012 -7.5971012) to (7.5971012 7.5971012 7.5971012) with tilt (-1.0302734e-07 -1.0302733e-07 -1.0300161e-07) triclinic box = (-7.5971012 -7.5971012 -7.5971012) to (7.5971012 7.5971012 7.5971012) with tilt (-1.0302734e-07 -1.0302733e-07 -1.030273e-07) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29969717 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030389027 estimated relative force accuracy = 9.1515653e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 269 0.032155754 -8.0813363 49.078623 49.078623 49.078623 0.0075901592 0.007590164 0.0075901548 -186.36004 48.436835 48.436835 48.436835 0.0074909047 0.0074909095 0.0074909004 Loop time of 6.32e-07 on 1 procs for 0 steps with 264 atoms 158.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.32e-07 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114440 ave 114440 max 114440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114440 Ave neighs/atom = 433.48485 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 48.436835387190086522 variable argminscale string $(v_currscale) variable argminscale string 1.0024999999999999467 variable argminstep string $(v_stepnum) variable argminstep string 10 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5989957434912644985 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5989957434912644985 7.5989957434912644985 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5989957434912644985 7.5989957434912644985 y final -7.5989957434912609457 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5989957434912644985 7.5989957434912644985 y final -7.5989957434912609457 7.5989957434912609457 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5989957434912644985 7.5989957434912644985 y final -7.5989957434912609457 7.5989957434912609457 z final -7.5989957434912582812 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5989957434912644985 7.5989957434912644985 y final -7.5989957434912609457 7.5989957434912609457 z final -7.5989957434912582812 7.5989957434912582812 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5989957434912644985 7.5989957434912644985 y final -7.5989957434912609457 7.5989957434912609457 z final -7.5989957434912582812 7.5989957434912582812 xy final -1.0305303440533996115e-07 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5989957434912644985 7.5989957434912644985 y final -7.5989957434912609457 7.5989957434912609457 z final -7.5989957434912582812 7.5989957434912582812 xy final -1.0305303440533996115e-07 xz final -1.0305302052083847756e-07 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.5989957434912644985 7.5989957434912644985 y final -7.5989957434912609457 7.5989957434912609457 z final -7.5989957434912582812 7.5989957434912582812 xy final -1.0305303440533996115e-07 xz final -1.0305302052083847756e-07 yz final -1.0305299460758818898e-07 remap Changing box ... triclinic box = (-7.5989957 -7.5971012 -7.5971012) to (7.5989957 7.5971012 7.5971012) with tilt (-1.0302734e-07 -1.0302733e-07 -1.030273e-07) triclinic box = (-7.5989957 -7.5989957 -7.5971012) to (7.5989957 7.5989957 7.5971012) with tilt (-1.0302734e-07 -1.0302733e-07 -1.030273e-07) triclinic box = (-7.5989957 -7.5989957 -7.5989957) to (7.5989957 7.5989957 7.5989957) with tilt (-1.0302734e-07 -1.0302733e-07 -1.030273e-07) triclinic box = (-7.5989957 -7.5989957 -7.5989957) to (7.5989957 7.5989957 7.5989957) with tilt (-1.0305303e-07 -1.0302733e-07 -1.030273e-07) triclinic box = (-7.5989957 -7.5989957 -7.5989957) to (7.5989957 7.5989957 7.5989957) with tilt (-1.0305303e-07 -1.0305302e-07 -1.030273e-07) triclinic box = (-7.5989957 -7.5989957 -7.5989957) to (7.5989957 7.5989957 7.5989957) with tilt (-1.0305303e-07 -1.0305302e-07 -1.0305299e-07) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29968468 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.0003040861 estimated relative force accuracy = 9.1574625e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 269 0.035292966 -8.0813349 -835.98602 -835.98602 -835.98602 0.0065236394 0.0065236442 0.0065236347 -186.36001 -825.05406 -825.05406 -825.05406 0.0064383315 0.0064383363 0.0064383269 Loop time of 1.002e-06 on 1 procs for 0 steps with 264 atoms 199.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.002e-06 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114368 ave 114368 max 114368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114368 Ave neighs/atom = 433.21212 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6008902824450128577 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6008902824450128577 7.6008902824450128577 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6008902824450128577 7.6008902824450128577 y final -7.600890282445009305 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6008902824450128577 7.6008902824450128577 y final -7.600890282445009305 7.600890282445009305 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6008902824450128577 7.6008902824450128577 y final -7.600890282445009305 7.600890282445009305 z final -7.6008902824450066404 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6008902824450128577 7.6008902824450128577 y final -7.600890282445009305 7.600890282445009305 z final -7.6008902824450066404 7.6008902824450066404 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6008902824450128577 7.6008902824450128577 y final -7.600890282445009305 7.600890282445009305 z final -7.6008902824450066404 7.6008902824450066404 xy final -1.0307872700928044543e-07 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6008902824450128577 7.6008902824450128577 y final -7.600890282445009305 7.600890282445009305 z final -7.6008902824450066404 7.6008902824450066404 xy final -1.0307872700928044543e-07 xz final -1.0307871312131736317e-07 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6008902824450128577 7.6008902824450128577 y final -7.600890282445009305 7.600890282445009305 z final -7.6008902824450066404 7.6008902824450066404 xy final -1.0307872700928044543e-07 xz final -1.0307871312131736317e-07 yz final -1.030786872016065293e-07 remap Changing box ... triclinic box = (-7.6008903 -7.5989957 -7.5989957) to (7.6008903 7.5989957 7.5989957) with tilt (-1.0305303e-07 -1.0305302e-07 -1.0305299e-07) triclinic box = (-7.6008903 -7.6008903 -7.5989957) to (7.6008903 7.6008903 7.5989957) with tilt (-1.0305303e-07 -1.0305302e-07 -1.0305299e-07) triclinic box = (-7.6008903 -7.6008903 -7.6008903) to (7.6008903 7.6008903 7.6008903) with tilt (-1.0305303e-07 -1.0305302e-07 -1.0305299e-07) triclinic box = (-7.6008903 -7.6008903 -7.6008903) to (7.6008903 7.6008903 7.6008903) with tilt (-1.0307873e-07 -1.0305302e-07 -1.0305299e-07) triclinic box = (-7.6008903 -7.6008903 -7.6008903) to (7.6008903 7.6008903 7.6008903) with tilt (-1.0307873e-07 -1.0307871e-07 -1.0305299e-07) triclinic box = (-7.6008903 -7.6008903 -7.6008903) to (7.6008903 7.6008903 7.6008903) with tilt (-1.0307873e-07 -1.0307871e-07 -1.0307869e-07) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2996722 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030428205 estimated relative force accuracy = 9.1633636e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 269 0.038428812 -8.0813185 -1716.1424 -1716.1424 -1716.1424 0.0085401782 0.008540183 0.0085401732 -186.35963 -1693.7009 -1693.7009 -1693.7009 0.0084285005 0.0084285054 0.0084284956 Loop time of 6.41e-07 on 1 procs for 0 steps with 264 atoms 312.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.41e-07 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114344 ave 114344 max 114344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114344 Ave neighs/atom = 433.12121 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6027848213987638815 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6027848213987638815 7.6027848213987638815 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6027848213987638815 7.6027848213987638815 y final -7.6027848213987603287 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6027848213987638815 7.6027848213987638815 y final -7.6027848213987603287 7.6027848213987603287 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6027848213987638815 7.6027848213987638815 y final -7.6027848213987603287 7.6027848213987603287 z final -7.6027848213987576642 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6027848213987638815 7.6027848213987638815 y final -7.6027848213987603287 7.6027848213987603287 z final -7.6027848213987576642 7.6027848213987576642 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6027848213987638815 7.6027848213987638815 y final -7.6027848213987603287 7.6027848213987603287 z final -7.6027848213987576642 7.6027848213987576642 xy final -1.0310441961322095617e-07 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6027848213987638815 7.6027848213987638815 y final -7.6027848213987603287 7.6027848213987603287 z final -7.6027848213987576642 7.6027848213987576642 xy final -1.0310441961322095617e-07 xz final -1.0310440572179626201e-07 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6027848213987638815 7.6027848213987638815 y final -7.6027848213987603287 7.6027848213987603287 z final -7.6027848213987576642 7.6027848213987576642 xy final -1.0310441961322095617e-07 xz final -1.0310440572179626201e-07 yz final -1.0310437979562488287e-07 remap Changing box ... triclinic box = (-7.6027848 -7.6008903 -7.6008903) to (7.6027848 7.6008903 7.6008903) with tilt (-1.0307873e-07 -1.0307871e-07 -1.0307869e-07) triclinic box = (-7.6027848 -7.6027848 -7.6008903) to (7.6027848 7.6027848 7.6008903) with tilt (-1.0307873e-07 -1.0307871e-07 -1.0307869e-07) triclinic box = (-7.6027848 -7.6027848 -7.6027848) to (7.6027848 7.6027848 7.6027848) with tilt (-1.0307873e-07 -1.0307871e-07 -1.0307869e-07) triclinic box = (-7.6027848 -7.6027848 -7.6027848) to (7.6027848 7.6027848 7.6027848) with tilt (-1.0310442e-07 -1.0307871e-07 -1.0307869e-07) triclinic box = (-7.6027848 -7.6027848 -7.6027848) to (7.6027848 7.6027848 7.6027848) with tilt (-1.0310442e-07 -1.0310441e-07 -1.0307869e-07) triclinic box = (-7.6027848 -7.6027848 -7.6027848) to (7.6027848 7.6027848 7.6027848) with tilt (-1.0310442e-07 -1.0310441e-07 -1.0310438e-07) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29965972 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030447813 estimated relative force accuracy = 9.1692686e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 269 0.041554072 -8.0813038 -2594.8834 -2594.8834 -2594.8834 0.0072420395 0.0072420445 0.0072420342 -186.35929 -2560.9508 -2560.9508 -2560.9508 0.0071473373 0.0071473422 0.0071473321 Loop time of 6.61e-07 on 1 procs for 0 steps with 264 atoms 151.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.61e-07 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114224 ave 114224 max 114224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114224 Ave neighs/atom = 432.66667 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6046793603525140171 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6046793603525140171 7.6046793603525140171 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6046793603525140171 7.6046793603525140171 y final -7.6046793603525104643 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6046793603525140171 7.6046793603525140171 y final -7.6046793603525104643 7.6046793603525104643 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6046793603525140171 7.6046793603525140171 y final -7.6046793603525104643 7.6046793603525104643 z final -7.6046793603525077998 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6046793603525140171 7.6046793603525140171 y final -7.6046793603525104643 7.6046793603525104643 z final -7.6046793603525077998 7.6046793603525077998 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6046793603525140171 7.6046793603525140171 y final -7.6046793603525104643 7.6046793603525104643 z final -7.6046793603525077998 7.6046793603525077998 xy final -1.0313011221716146691e-07 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6046793603525140171 7.6046793603525140171 y final -7.6046793603525104643 7.6046793603525104643 z final -7.6046793603525077998 7.6046793603525077998 xy final -1.0313011221716146691e-07 xz final -1.0313009832227516086e-07 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6046793603525140171 7.6046793603525140171 y final -7.6046793603525104643 7.6046793603525104643 z final -7.6046793603525077998 7.6046793603525077998 xy final -1.0313011221716146691e-07 xz final -1.0313009832227516086e-07 yz final -1.0313007238964323643e-07 remap Changing box ... triclinic box = (-7.6046794 -7.6027848 -7.6027848) to (7.6046794 7.6027848 7.6027848) with tilt (-1.0310442e-07 -1.0310441e-07 -1.0310438e-07) triclinic box = (-7.6046794 -7.6046794 -7.6027848) to (7.6046794 7.6046794 7.6027848) with tilt (-1.0310442e-07 -1.0310441e-07 -1.0310438e-07) triclinic box = (-7.6046794 -7.6046794 -7.6046794) to (7.6046794 7.6046794 7.6046794) with tilt (-1.0310442e-07 -1.0310441e-07 -1.0310438e-07) triclinic box = (-7.6046794 -7.6046794 -7.6046794) to (7.6046794 7.6046794 7.6046794) with tilt (-1.0313011e-07 -1.0310441e-07 -1.0310438e-07) triclinic box = (-7.6046794 -7.6046794 -7.6046794) to (7.6046794 7.6046794 7.6046794) with tilt (-1.0313011e-07 -1.031301e-07 -1.0310438e-07) triclinic box = (-7.6046794 -7.6046794 -7.6046794) to (7.6046794 7.6046794 7.6046794) with tilt (-1.0313011e-07 -1.031301e-07 -1.0313007e-07) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29964724 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030467434 estimated relative force accuracy = 9.1751774e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 269 0.044674951 -8.0812813 -3469.9398 -3469.9398 -3469.9398 0.0088758212 0.0088758264 0.0088758156 -186.35878 -3424.5643 -3424.5643 -3424.5643 0.0087597544 0.0087597596 0.0087597489 Loop time of 6.81e-07 on 1 procs for 0 steps with 264 atoms 146.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.81e-07 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114104 ave 114104 max 114104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114104 Ave neighs/atom = 432.21212 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6065738993062632645 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6065738993062632645 7.6065738993062632645 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6065738993062632645 7.6065738993062632645 y final -7.6065738993062597118 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6065738993062632645 7.6065738993062632645 y final -7.6065738993062597118 7.6065738993062597118 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6065738993062632645 7.6065738993062632645 y final -7.6065738993062597118 7.6065738993062597118 z final -7.6065738993062570472 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6065738993062632645 7.6065738993062632645 y final -7.6065738993062597118 7.6065738993062597118 z final -7.6065738993062570472 7.6065738993062570472 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6065738993062632645 7.6065738993062632645 y final -7.6065738993062597118 7.6065738993062597118 z final -7.6065738993062570472 7.6065738993062570472 xy final -1.0315580482110195118e-07 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6065738993062632645 7.6065738993062632645 y final -7.6065738993062597118 7.6065738993062597118 z final -7.6065738993062570472 7.6065738993062570472 xy final -1.0315580482110195118e-07 xz final -1.0315579092275403323e-07 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6065738993062632645 7.6065738993062632645 y final -7.6065738993062597118 7.6065738993062597118 z final -7.6065738993062570472 7.6065738993062570472 xy final -1.0315580482110195118e-07 xz final -1.0315579092275403323e-07 yz final -1.0315576498366156352e-07 remap Changing box ... triclinic box = (-7.6065739 -7.6046794 -7.6046794) to (7.6065739 7.6046794 7.6046794) with tilt (-1.0313011e-07 -1.031301e-07 -1.0313007e-07) triclinic box = (-7.6065739 -7.6065739 -7.6046794) to (7.6065739 7.6065739 7.6046794) with tilt (-1.0313011e-07 -1.031301e-07 -1.0313007e-07) triclinic box = (-7.6065739 -7.6065739 -7.6065739) to (7.6065739 7.6065739 7.6065739) with tilt (-1.0313011e-07 -1.031301e-07 -1.0313007e-07) triclinic box = (-7.6065739 -7.6065739 -7.6065739) to (7.6065739 7.6065739 7.6065739) with tilt (-1.031558e-07 -1.031301e-07 -1.0313007e-07) triclinic box = (-7.6065739 -7.6065739 -7.6065739) to (7.6065739 7.6065739 7.6065739) with tilt (-1.031558e-07 -1.0315579e-07 -1.0313007e-07) triclinic box = (-7.6065739 -7.6065739 -7.6065739) to (7.6065739 7.6065739 7.6065739) with tilt (-1.031558e-07 -1.0315579e-07 -1.0315576e-07) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29963476 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030487068 estimated relative force accuracy = 9.18109e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 269 0.047784885 -8.0812532 -4342.262 -4342.262 -4342.262 0.0081364446 0.0081364501 0.0081364389 -186.35813 -4285.4794 -4285.4794 -4285.4794 0.0080300465 0.0080300519 0.0080300409 Loop time of 7.81e-07 on 1 procs for 0 steps with 264 atoms 256.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.81e-07 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114032 ave 114032 max 114032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114032 Ave neighs/atom = 431.93939 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6084684382600142882 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6084684382600142882 7.6084684382600142882 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6084684382600142882 7.6084684382600142882 y final -7.6084684382600107355 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6084684382600142882 7.6084684382600142882 y final -7.6084684382600107355 7.6084684382600107355 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6084684382600142882 7.6084684382600142882 y final -7.6084684382600107355 7.6084684382600107355 z final -7.608468438260008071 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6084684382600142882 7.6084684382600142882 y final -7.6084684382600107355 7.6084684382600107355 z final -7.608468438260008071 7.608468438260008071 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6084684382600142882 7.6084684382600142882 y final -7.6084684382600107355 7.6084684382600107355 z final -7.608468438260008071 7.608468438260008071 xy final -1.0318149742504244869e-07 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6084684382600142882 7.6084684382600142882 y final -7.6084684382600107355 7.6084684382600107355 z final -7.608468438260008071 7.608468438260008071 xy final -1.0318149742504244869e-07 xz final -1.0318148352323294531e-07 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6084684382600142882 7.6084684382600142882 y final -7.6084684382600107355 7.6084684382600107355 z final -7.608468438260008071 7.608468438260008071 xy final -1.0318149742504244869e-07 xz final -1.0318148352323294531e-07 yz final -1.0318145757767993032e-07 remap Changing box ... triclinic box = (-7.6084684 -7.6065739 -7.6065739) to (7.6084684 7.6065739 7.6065739) with tilt (-1.031558e-07 -1.0315579e-07 -1.0315576e-07) triclinic box = (-7.6084684 -7.6084684 -7.6065739) to (7.6084684 7.6084684 7.6065739) with tilt (-1.031558e-07 -1.0315579e-07 -1.0315576e-07) triclinic box = (-7.6084684 -7.6084684 -7.6084684) to (7.6084684 7.6084684 7.6084684) with tilt (-1.031558e-07 -1.0315579e-07 -1.0315576e-07) triclinic box = (-7.6084684 -7.6084684 -7.6084684) to (7.6084684 7.6084684 7.6084684) with tilt (-1.031815e-07 -1.0315579e-07 -1.0315576e-07) triclinic box = (-7.6084684 -7.6084684 -7.6084684) to (7.6084684 7.6084684 7.6084684) with tilt (-1.031815e-07 -1.0318148e-07 -1.0315576e-07) triclinic box = (-7.6084684 -7.6084684 -7.6084684) to (7.6084684 7.6084684 7.6084684) with tilt (-1.031815e-07 -1.0318148e-07 -1.0318146e-07) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29962228 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030506714 estimated relative force accuracy = 9.1870065e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 269 0.050890186 -8.0812211 -5212.215 -5212.215 -5212.215 0.0069591441 0.0069591495 0.0069591385 -186.35739 -5144.0562 -5144.0562 -5144.0562 0.0068681412 0.0068681466 0.0068681357 Loop time of 7.22e-07 on 1 procs for 0 steps with 264 atoms 277.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.22e-07 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 113912 ave 113912 max 113912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 113912 Ave neighs/atom = 431.48485 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6103629772137644238 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6103629772137644238 7.6103629772137644238 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6103629772137644238 7.6103629772137644238 y final -7.6103629772137608711 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6103629772137644238 7.6103629772137644238 y final -7.6103629772137608711 7.6103629772137608711 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6103629772137644238 7.6103629772137644238 y final -7.6103629772137608711 7.6103629772137608711 z final -7.6103629772137582066 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6103629772137644238 7.6103629772137644238 y final -7.6103629772137608711 7.6103629772137608711 z final -7.6103629772137582066 7.6103629772137582066 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6103629772137644238 7.6103629772137644238 y final -7.6103629772137608711 7.6103629772137608711 z final -7.6103629772137582066 7.6103629772137582066 xy final -1.0320719002898295943e-07 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6103629772137644238 7.6103629772137644238 y final -7.6103629772137608711 7.6103629772137608711 z final -7.6103629772137582066 7.6103629772137582066 xy final -1.0320719002898295943e-07 xz final -1.0320717612371184416e-07 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6103629772137644238 7.6103629772137644238 y final -7.6103629772137608711 7.6103629772137608711 z final -7.6103629772137582066 7.6103629772137582066 xy final -1.0320719002898295943e-07 xz final -1.0320717612371184416e-07 yz final -1.0320715017169828388e-07 remap Changing box ... triclinic box = (-7.610363 -7.6084684 -7.6084684) to (7.610363 7.6084684 7.6084684) with tilt (-1.031815e-07 -1.0318148e-07 -1.0318146e-07) triclinic box = (-7.610363 -7.610363 -7.6084684) to (7.610363 7.610363 7.6084684) with tilt (-1.031815e-07 -1.0318148e-07 -1.0318146e-07) triclinic box = (-7.610363 -7.610363 -7.610363) to (7.610363 7.610363 7.610363) with tilt (-1.031815e-07 -1.0318148e-07 -1.0318146e-07) triclinic box = (-7.610363 -7.610363 -7.610363) to (7.610363 7.610363 7.610363) with tilt (-1.0320719e-07 -1.0318148e-07 -1.0318146e-07) triclinic box = (-7.610363 -7.610363 -7.610363) to (7.610363 7.610363 7.610363) with tilt (-1.0320719e-07 -1.0320718e-07 -1.0318146e-07) triclinic box = (-7.610363 -7.610363 -7.610363) to (7.610363 7.610363 7.610363) with tilt (-1.0320719e-07 -1.0320718e-07 -1.0320715e-07) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29960981 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030526374 estimated relative force accuracy = 9.1929268e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 269 0.053986476 -8.0811837 -6079.1751 -6079.1751 -6079.1751 0.0059954456 0.005995451 0.0059954396 -186.35652 -5999.6794 -5999.6794 -5999.6794 0.0059170447 0.0059170501 0.0059170389 Loop time of 6.01e-07 on 1 procs for 0 steps with 264 atoms 166.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.01e-07 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 113864 ave 113864 max 113864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 113864 Ave neighs/atom = 431.30303 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6122575161675136712 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6122575161675136712 7.6122575161675136712 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6122575161675136712 7.6122575161675136712 y final -7.6122575161675101185 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6122575161675136712 7.6122575161675136712 y final -7.6122575161675101185 7.6122575161675101185 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6122575161675136712 7.6122575161675136712 y final -7.6122575161675101185 7.6122575161675101185 z final -7.612257516167507454 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6122575161675136712 7.6122575161675136712 y final -7.6122575161675101185 7.6122575161675101185 z final -7.612257516167507454 7.612257516167507454 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6122575161675136712 7.6122575161675136712 y final -7.6122575161675101185 7.6122575161675101185 z final -7.612257516167507454 7.612257516167507454 xy final -1.032328826329234437e-07 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6122575161675136712 7.6122575161675136712 y final -7.6122575161675101185 7.6122575161675101185 z final -7.612257516167507454 7.612257516167507454 xy final -1.032328826329234437e-07 xz final -1.0323286872419071653e-07 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6122575161675136712 7.6122575161675136712 y final -7.6122575161675101185 7.6122575161675101185 z final -7.612257516167507454 7.612257516167507454 xy final -1.032328826329234437e-07 xz final -1.0323286872419071653e-07 yz final -1.0323284276571661098e-07 remap Changing box ... triclinic box = (-7.6122575 -7.610363 -7.610363) to (7.6122575 7.610363 7.610363) with tilt (-1.0320719e-07 -1.0320718e-07 -1.0320715e-07) triclinic box = (-7.6122575 -7.6122575 -7.610363) to (7.6122575 7.6122575 7.610363) with tilt (-1.0320719e-07 -1.0320718e-07 -1.0320715e-07) triclinic box = (-7.6122575 -7.6122575 -7.6122575) to (7.6122575 7.6122575 7.6122575) with tilt (-1.0320719e-07 -1.0320718e-07 -1.0320715e-07) triclinic box = (-7.6122575 -7.6122575 -7.6122575) to (7.6122575 7.6122575 7.6122575) with tilt (-1.0323288e-07 -1.0320718e-07 -1.0320715e-07) triclinic box = (-7.6122575 -7.6122575 -7.6122575) to (7.6122575 7.6122575 7.6122575) with tilt (-1.0323288e-07 -1.0323287e-07 -1.0320715e-07) triclinic box = (-7.6122575 -7.6122575 -7.6122575) to (7.6122575 7.6122575 7.6122575) with tilt (-1.0323288e-07 -1.0323287e-07 -1.0323284e-07) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29959734 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030546046 estimated relative force accuracy = 9.1988509e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 269 0.057078223 -8.0811415 -6943.3464 -6943.3464 -6943.3464 0.0076436092 0.0076436145 0.007643603 -186.35555 -6852.5502 -6852.5502 -6852.5502 0.0075436557 0.007543661 0.0075436497 Loop time of 6.51e-07 on 1 procs for 0 steps with 264 atoms 307.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.51e-07 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 113768 ave 113768 max 113768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 113768 Ave neighs/atom = 430.93939 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6141520551212638068 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6141520551212638068 7.6141520551212638068 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6141520551212638068 7.6141520551212638068 y final -7.6141520551212602541 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6141520551212638068 7.6141520551212638068 y final -7.6141520551212602541 7.6141520551212602541 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6141520551212638068 7.6141520551212638068 y final -7.6141520551212602541 7.6141520551212602541 z final -7.6141520551212575896 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6141520551212638068 7.6141520551212638068 y final -7.6141520551212602541 7.6141520551212602541 z final -7.6141520551212575896 7.6141520551212575896 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6141520551212638068 7.6141520551212638068 y final -7.6141520551212602541 7.6141520551212602541 z final -7.6141520551212575896 7.6141520551212575896 xy final -1.0325857523686395445e-07 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6141520551212638068 7.6141520551212638068 y final -7.6141520551212602541 7.6141520551212602541 z final -7.6141520551212575896 7.6141520551212575896 xy final -1.0325857523686395445e-07 xz final -1.0325856132466961538e-07 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6141520551212638068 7.6141520551212638068 y final -7.6141520551212602541 7.6141520551212602541 z final -7.6141520551212575896 7.6141520551212575896 xy final -1.0325857523686395445e-07 xz final -1.0325856132466961538e-07 yz final -1.0325853535973496454e-07 remap Changing box ... triclinic box = (-7.6141521 -7.6122575 -7.6122575) to (7.6141521 7.6122575 7.6122575) with tilt (-1.0323288e-07 -1.0323287e-07 -1.0323284e-07) triclinic box = (-7.6141521 -7.6141521 -7.6122575) to (7.6141521 7.6141521 7.6122575) with tilt (-1.0323288e-07 -1.0323287e-07 -1.0323284e-07) triclinic box = (-7.6141521 -7.6141521 -7.6141521) to (7.6141521 7.6141521 7.6141521) with tilt (-1.0323288e-07 -1.0323287e-07 -1.0323284e-07) triclinic box = (-7.6141521 -7.6141521 -7.6141521) to (7.6141521 7.6141521 7.6141521) with tilt (-1.0325858e-07 -1.0323287e-07 -1.0323284e-07) triclinic box = (-7.6141521 -7.6141521 -7.6141521) to (7.6141521 7.6141521 7.6141521) with tilt (-1.0325858e-07 -1.0325856e-07 -1.0323284e-07) triclinic box = (-7.6141521 -7.6141521 -7.6141521) to (7.6141521 7.6141521 7.6141521) with tilt (-1.0325858e-07 -1.0325856e-07 -1.0325854e-07) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29958487 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.0003056573 estimated relative force accuracy = 9.2047789e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 269 0.060162403 -8.0810941 -7804.5489 -7804.5489 -7804.5489 0.0082413966 0.0082414022 0.0082413901 -186.35446 -7702.4909 -7702.4909 -7702.4909 0.008133626 0.0081336316 0.0081336197 Loop time of 6.31e-07 on 1 procs for 0 steps with 264 atoms 158.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.31e-07 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 113696 ave 113696 max 113696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 113696 Ave neighs/atom = 430.66667 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6160465940750130542 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6160465940750130542 7.6160465940750130542 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6160465940750130542 7.6160465940750130542 y final -7.6160465940750095015 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6160465940750130542 7.6160465940750130542 y final -7.6160465940750095015 7.6160465940750095015 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6160465940750130542 7.6160465940750130542 y final -7.6160465940750095015 7.6160465940750095015 z final -7.616046594075006837 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6160465940750130542 7.6160465940750130542 y final -7.6160465940750095015 7.6160465940750095015 z final -7.616046594075006837 7.616046594075006837 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6160465940750130542 7.6160465940750130542 y final -7.6160465940750095015 7.6160465940750095015 z final -7.616046594075006837 7.616046594075006837 xy final -1.0328426784080443872e-07 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6160465940750130542 7.6160465940750130542 y final -7.6160465940750095015 7.6160465940750095015 z final -7.616046594075006837 7.616046594075006837 xy final -1.0328426784080443872e-07 xz final -1.0328425392514850098e-07 yz final $(v_currscale*v_yz_orig) remap change_box all x final -7.6160465940750130542 7.6160465940750130542 y final -7.6160465940750095015 7.6160465940750095015 z final -7.616046594075006837 7.616046594075006837 xy final -1.0328426784080443872e-07 xz final -1.0328425392514850098e-07 yz final -1.0328422795375330487e-07 remap Changing box ... triclinic box = (-7.6160466 -7.6141521 -7.6141521) to (7.6160466 7.6141521 7.6141521) with tilt (-1.0325858e-07 -1.0325856e-07 -1.0325854e-07) triclinic box = (-7.6160466 -7.6160466 -7.6141521) to (7.6160466 7.6160466 7.6141521) with tilt (-1.0325858e-07 -1.0325856e-07 -1.0325854e-07) triclinic box = (-7.6160466 -7.6160466 -7.6160466) to (7.6160466 7.6160466 7.6160466) with tilt (-1.0325858e-07 -1.0325856e-07 -1.0325854e-07) triclinic box = (-7.6160466 -7.6160466 -7.6160466) to (7.6160466 7.6160466 7.6160466) with tilt (-1.0328427e-07 -1.0325856e-07 -1.0325854e-07) triclinic box = (-7.6160466 -7.6160466 -7.6160466) to (7.6160466 7.6160466 7.6160466) with tilt (-1.0328427e-07 -1.0328425e-07 -1.0325854e-07) triclinic box = (-7.6160466 -7.6160466 -7.6160466) to (7.6160466 7.6160466 7.6160466) with tilt (-1.0328427e-07 -1.0328425e-07 -1.0328423e-07) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2995724 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030585428 estimated relative force accuracy = 9.2107107e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 269 0.063240116 -8.0810302 -8660.1174 -8660.1174 -8660.1174 0.0066278849 0.0066278908 0.0066278784 -186.35298 -8546.8714 -8546.8714 -8546.8714 0.0065412139 0.0065412196 0.0065412074 Loop time of 1.102e-06 on 1 procs for 0 steps with 264 atoms 181.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.102e-06 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 113552 ave 113552 max 113552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 113552 Ave neighs/atom = 430.12121 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop print "=============== Isotropic scan result =========================" =============== Isotropic scan result ========================= print "Minumum pressure ${minpress} found at scale ${argminscale} at step number ${argminstep}" Minumum pressure 48.436835387190086522 found at scale 1.0024999999999999467 at step number 10 change_box all x final $(v_argminscale*v_xlo_orig) $(v_argminscale*v_xhi_orig) y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -7.5971012045375134747 $(v_argminscale*v_xhi_orig) y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -7.5971012045375134747 7.5971012045375134747 y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -7.5971012045375134747 7.5971012045375134747 y final -7.597101204537509922 $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -7.5971012045375134747 7.5971012045375134747 y final -7.597101204537509922 7.597101204537509922 z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -7.5971012045375134747 7.5971012045375134747 y final -7.597101204537509922 7.597101204537509922 z final -7.5971012045375072574 $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -7.5971012045375134747 7.5971012045375134747 y final -7.597101204537509922 7.597101204537509922 z final -7.5971012045375072574 7.5971012045375072574 xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -7.5971012045375134747 7.5971012045375134747 y final -7.597101204537509922 7.597101204537509922 z final -7.5971012045375072574 7.5971012045375072574 xy final -1.0302734180139945041e-07 xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -7.5971012045375134747 7.5971012045375134747 y final -7.597101204537509922 7.597101204537509922 z final -7.5971012045375072574 7.5971012045375072574 xy final -1.0302734180139945041e-07 xz final -1.0302732792035957871e-07 yz final $(v_argminscale*v_yz_orig) remap change_box all x final -7.5971012045375134747 7.5971012045375134747 y final -7.597101204537509922 7.597101204537509922 z final -7.5971012045375072574 7.5971012045375072574 xy final -1.0302734180139945041e-07 xz final -1.0302732792035957871e-07 yz final -1.0302730201356983541e-07 remap Changing box ... triclinic box = (-7.5971012 -7.6160466 -7.6160466) to (7.5971012 7.6160466 7.6160466) with tilt (-1.0328427e-07 -1.0328425e-07 -1.0328423e-07) triclinic box = (-7.5971012 -7.5971012 -7.6160466) to (7.5971012 7.5971012 7.6160466) with tilt (-1.0328427e-07 -1.0328425e-07 -1.0328423e-07) triclinic box = (-7.5971012 -7.5971012 -7.5971012) to (7.5971012 7.5971012 7.5971012) with tilt (-1.0328427e-07 -1.0328425e-07 -1.0328423e-07) triclinic box = (-7.5971012 -7.5971012 -7.5971012) to (7.5971012 7.5971012 7.5971012) with tilt (-1.0302734e-07 -1.0328425e-07 -1.0328423e-07) triclinic box = (-7.5971012 -7.5971012 -7.5971012) to (7.5971012 7.5971012 7.5971012) with tilt (-1.0302734e-07 -1.0302733e-07 -1.0328423e-07) triclinic box = (-7.5971012 -7.5971012 -7.5971012) to (7.5971012 7.5971012 7.5971012) with tilt (-1.0302734e-07 -1.0302733e-07 -1.030273e-07) # Set boundary conditions to be stress-free in the x,y,z directions fix 1 all box/relax tri 0.0 fix 2 all setforce 0.0 0.0 0.0 min_style cg #min_modify line backtrack minimize 1.0e-10 $(1.0e-10*v__u_force) 100000 200000 minimize 1.0e-10 2.3060548012069497713e-09 100000 200000 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29969717 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030389027 estimated relative force accuracy = 9.1515653e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule WARNING: Energy due to 6 extra global DOFs will be included in minimizer energies (src/min.cpp:225) Per MPI rank memory allocation (min/avg/max) = 16.14 | 16.14 | 16.14 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 269 0 -8.0813363 49.078623 49.078623 49.078623 0.0075901611 0.0075901667 0.0075901542 -186.36004 48.436835 48.436835 48.436835 0.0074909066 0.0074909121 0.0074908998 275 0 -8.0813365 0.068156805 0.068156805 0.068156806 -4.7623718e-05 -4.7623943e-05 -4.7623721e-05 -186.36005 0.067265537 0.067265537 0.067265537 -4.7000955e-05 -4.7001177e-05 -4.7000959e-05 Loop time of 0.184485 on 1 procs for 6 steps with 264 atoms 59.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -186.360044754752 -186.360048957229 -186.360048959459 Force two-norm initial, final = 4.2858962 8.9164849e-06 Force max component initial, final = 2.4744633 4.5314282e-06 Final line search alpha, max atom move = 1 4.5314282e-06 Iterations, force evaluations = 6 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045256 | 0.045256 | 0.045256 | 0.0 | 24.53 Bond | 0.0021726 | 0.0021726 | 0.0021726 | 0.0 | 1.18 Kspace | 0.048386 | 0.048386 | 0.048386 | 0.0 | 26.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00038866 | 0.00038866 | 0.00038866 | 0.0 | 0.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4906e-05 | 3.4906e-05 | 3.4906e-05 | 0.0 | 0.02 Other | | 0.08825 | | | 47.83 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114440 ave 114440 max 114440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114440 Ave neighs/atom = 433.48485 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 unfix 1 unfix 2 min_style fire min_modify integrator verlet tmax 2.0 tmin 0.0 minimize 0.0 $(v_ftol*v__u_force) 10000 700000 minimize 0.0 0.2306054801206949556 10000 700000 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29969648 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.0003039011 estimated relative force accuracy = 9.1518914e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 275 0.032329378 -8.0813365 2.5582236e-05 2.5582446e-05 2.5582392e-05 -4.8289203e-05 -4.8289605e-05 -4.8289161e-05 -186.36005 2.5247704e-05 2.5247911e-05 2.5247858e-05 -4.7657738e-05 -4.7658134e-05 -4.7657696e-05 382 0.00096969546 -8.0813672 912.11875 912.11875 912.11875 0.0029203231 0.0029203173 0.0029203253 -186.36076 900.19121 900.19121 900.19121 0.0028821348 0.0028821291 0.002882137 Loop time of 1.0548 on 1 procs for 107 steps with 264 atoms 50.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -186.360048956975 -186.360756700346 -186.360756900334 Force two-norm initial, final = 9.9180452 0.22565172 Force max component initial, final = 0.74553317 0.022361709 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 107 108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60696 | 0.60696 | 0.60696 | 0.0 | 57.54 Bond | 0.027444 | 0.027444 | 0.027444 | 0.0 | 2.60 Kspace | 0.41426 | 0.41426 | 0.41426 | 0.0 | 39.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.004341 | 0.004341 | 0.004341 | 0.0 | 0.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001804 | | | 0.17 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114440 ave 114440 max 114440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114440 Ave neighs/atom = 433.48485 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 if "(${fmax_eVperA}<${ftol}) && ($(abs(v_pxx_bar))<${stol}) && ($(abs(v_pyy_bar))<${stol}) && ($(abs(v_pzz_bar))<${stol}) && ($(abs(v_pxy_bar))<${stol}) && ($(abs(v_pxz_bar))<${stol}) && ($(abs(v_pyz_bar))<${stol})" then "jump SELF break" jump SELF break print "======================================" ====================================== print "Relaxed a = (${delx_A}, 0.0, 0.0) Angstrom" Relaxed a = (15.1944118565221, 0.0, 0.0) Angstrom print "Relaxed b = (${xy_A}, ${dely_A}, 0.0) Angstrom" Relaxed b = (-1.89592587888788e-09, 15.1944118565221, 0.0) Angstrom print "Relaxed c = (${xz_A}, ${yz_A}, ${delz_A}) Angstrom" Relaxed c = (-1.89583127158346e-09, -1.89598478905277e-09, 15.1944118565221) Angstrom print "Energy per atom = ${E_eV} eV/atom" Energy per atom = -8.0813672252193 eV/atom print "======================================" ====================================== print "${delx_A}" file ${resultsfile} print "${delx_A}" file output/lammps_results0.txt 15.1944118565221 print "${dely_A}" append ${resultsfile} print "${dely_A}" append output/lammps_results0.txt 15.1944118565221 print "${delz_A}" append ${resultsfile} print "${delz_A}" append output/lammps_results0.txt 15.1944118565221 print "${xy_A}" append ${resultsfile} print "${xy_A}" append output/lammps_results0.txt -1.89592587888788e-09 print "${xz_A}" append ${resultsfile} print "${xz_A}" append output/lammps_results0.txt -1.89583127158346e-09 print "${yz_A}" append ${resultsfile} print "${yz_A}" append output/lammps_results0.txt -1.89598478905277e-09 print "${E_eV}" append ${resultsfile} print "${E_eV}" append output/lammps_results0.txt -8.0813672252193 write_dump all custom ${dumpfile} xs ys zs type id fx fy fz modify format float %20.15g write_dump all custom output/lammps0.dump xs ys zs type id fx fy fz modify format float %20.15g write_data "output/relax.dat" System init for write_data ... PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29969648 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.0003039011 estimated relative force accuracy = 9.1518914e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Total wall time: 0:00:04