Loading unittest/force-styles/tests/fix-timestep-nph.yaml +50 −50 Original line number Diff line number Diff line --- lammps_version: 21 Jul 2020 date_generated: Sun Aug 9 01:35:09 202 date_generated: Sun Aug 9 07:12:15 202 epsilon: 2e-13 prerequisites: ! | atom full Loading @@ -10,60 +10,60 @@ prerequisites: ! | fix npt pre_commands: ! "" post_commands: ! | fix test solute nph aniso 1.0 1.0 100.0 ptemp ${t_target} fix test solute nph aniso 1.0 1.0 100.0 ptemp ${t_target} fixedpoint 0.0 0.0 0.0 couple xy input_file: in.fourmol natoms: 29 global_scalar: 157.324084394267 global_scalar: 157.324342558061 global_vector: ! |- 24 0.03779589355959809 0.0378543238394701 0.0814930782748335 0.028248293610003753 0.0279889837013807 0.05271778317404765 0.10922288247510527 0.003432986107891325 -0.00019663938272068216 0.16528794737894137 0.011258064080467449 -0.00017670519165357258 0.0027918640291821383 0.0027918640291821383 0.0027918640291821383 23.78585346226122 23.351165413038956 82.84161957437075 0.021704844384784174 0.0006822052994608564 -3.907630988264038e-05 27.145348395585312 0.12593326978855884 3.102499112170687e-05 24 0.03782582730845563 0.03782582730845563 0.08149262752796986 0.028119558903421393 0.028119558903421393 0.0527171493109954 0.10922307816947409 0.0034329971508844604 -0.00019663936227634895 0.16528845193168182 0.011258118934021979 -0.0001767050030808935 0.002791882968285112 0.002791882968285112 0.002791882968285112 23.569551012162435 23.569551012162435 82.8396274600218 0.021704883273300262 0.000682207493931851 -3.9076305819928785e-05 27.145514121895616 0.12593449698077608 3.1024924904494816e-05 run_pos: ! 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| atom full pair lj/cut Loading @@ -10,60 +10,60 @@ prerequisites: ! | fix npt pre_commands: ! "" post_commands: ! | fix test solute npt temp 50.0 ${t_target} 1.0 aniso 1.0 1.0 100.0 fix test solute npt temp 50.0 ${t_target} 1.0 aniso 1.0 1.0 100.0 drag 0.01 flip no input_file: in.fourmol natoms: 29 global_scalar: 345.94272531096 global_scalar: 343.095604765377 global_vector: ! |- 36 1.4169071684612364 5.535272658072402 28.041790581267264 0.7092219494722652 1.5085625157051055 25.324283894797038 0.05999167853358788 0.05989083890902479 0.12901288516737153 0.03317285042065857 0.03262291617990187 0.06072028985784939 0.3107637718613713 0.03125271560466454 4.715238613295154e-05 0.38649179579696186 0.08297552890440986 0.0013280929809349209 23.65177431493126 1.0999730912448284 5.57248341230912 4.19813759986284 0.22612036180611508 63.721705933349575 0.0046367391195358066 0.0046367391195358066 0.0046367391195358066 24.601474985996315 23.792557398963673 82.42581259514502 0.061755184956018845 0.0062105605842783925 9.370153764438838e-06 111.3153021112916 5.130673391827199 0.0013144112674949137 36 1.4104106041871818 5.544125660512262 27.686084418162828 0.7043226445808922 1.523498251021069 24.83175835256217 0.059984390584387294 0.05988360800662691 0.1289951938025459 0.033166868532850516 0.032616875459535025 0.060704622622279256 0.31065873375184067 0.031231059239067528 4.6799092315332296e-05 0.38632917344330703 0.08291085151805419 0.0013258269540048562 23.54333018009125 1.1017323658211893 5.501797245253877 4.140336471802744 0.230619999607791 61.267194471795534 0.004636061307993073 0.004636061307993073 0.004636061307993073 24.59260327356766 23.7837469738805 82.38328256037414 0.061734311712517385 0.006206257016797189 9.299946980294684e-06 111.22164657602883 5.122678041400132 0.0013099297283524043 run_pos: ! 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Show changes unittest/force-styles/tests/fix-timestep-npt_tri.yaml +2 −2 Original line number Diff line number Diff line --- lammps_version: 21 Jul 2020 date_generated: Sun Aug 9 01:35:09 202 date_generated: Sun Aug 9 07:12:15 202 epsilon: 5e-12 prerequisites: ! | atom full Loading @@ -11,7 +11,7 @@ prerequisites: ! | pre_commands: ! "" post_commands: ! | change_box all triclinic fix test solute npt temp 50.0 ${t_target} 1.0 tri 1.0 1.0 100.0 fix test solute npt temp 50.0 ${t_target} 1.0 tri 1.0 1.0 100.0 nreset 2 input_file: in.fourmol natoms: 29 global_scalar: 354.174797856098 Loading unittest/force-styles/tests/fix-timestep-nve.yaml +1 −1 Original line number Diff line number Diff line --- lammps_version: 21 Jul 2020 date_generated: Sun Aug 9 01:35:09 202 date_generated: Sun Aug 9 07:12:15 202 epsilon: 1e-14 prerequisites: ! | atom full Loading Loading
unittest/force-styles/tests/fix-timestep-nph.yaml +50 −50 Original line number Diff line number Diff line --- lammps_version: 21 Jul 2020 date_generated: Sun Aug 9 01:35:09 202 date_generated: Sun Aug 9 07:12:15 202 epsilon: 2e-13 prerequisites: ! | atom full Loading @@ -10,60 +10,60 @@ prerequisites: ! | fix npt pre_commands: ! "" post_commands: ! | fix test solute nph aniso 1.0 1.0 100.0 ptemp ${t_target} fix test solute nph aniso 1.0 1.0 100.0 ptemp ${t_target} fixedpoint 0.0 0.0 0.0 couple xy input_file: in.fourmol natoms: 29 global_scalar: 157.324084394267 global_scalar: 157.324342558061 global_vector: ! |- 24 0.03779589355959809 0.0378543238394701 0.0814930782748335 0.028248293610003753 0.0279889837013807 0.05271778317404765 0.10922288247510527 0.003432986107891325 -0.00019663938272068216 0.16528794737894137 0.011258064080467449 -0.00017670519165357258 0.0027918640291821383 0.0027918640291821383 0.0027918640291821383 23.78585346226122 23.351165413038956 82.84161957437075 0.021704844384784174 0.0006822052994608564 -3.907630988264038e-05 27.145348395585312 0.12593326978855884 3.102499112170687e-05 24 0.03782582730845563 0.03782582730845563 0.08149262752796986 0.028119558903421393 0.028119558903421393 0.0527171493109954 0.10922307816947409 0.0034329971508844604 -0.00019663936227634895 0.16528845193168182 0.011258118934021979 -0.0001767050030808935 0.002791882968285112 0.002791882968285112 0.002791882968285112 23.569551012162435 23.569551012162435 82.8396274600218 0.021704883273300262 0.000682207493931851 -3.9076305819928785e-05 27.145514121895616 0.12593449698077608 3.1024924904494816e-05 run_pos: ! 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unittest/force-styles/tests/fix-timestep-npt_aniso.yaml +51 −51 Original line number Diff line number Diff line --- lammps_version: 21 Jul 2020 date_generated: Sun Aug 9 01:35:09 202 epsilon: 2.0e-12 date_generated: Sun Aug 9 07:12:15 202 epsilon: 2e-12 prerequisites: ! | atom full pair lj/cut Loading @@ -10,60 +10,60 @@ prerequisites: ! | fix npt pre_commands: ! "" post_commands: ! | fix test solute npt temp 50.0 ${t_target} 1.0 aniso 1.0 1.0 100.0 fix test solute npt temp 50.0 ${t_target} 1.0 aniso 1.0 1.0 100.0 drag 0.01 flip no input_file: in.fourmol natoms: 29 global_scalar: 345.94272531096 global_scalar: 343.095604765377 global_vector: ! |- 36 1.4169071684612364 5.535272658072402 28.041790581267264 0.7092219494722652 1.5085625157051055 25.324283894797038 0.05999167853358788 0.05989083890902479 0.12901288516737153 0.03317285042065857 0.03262291617990187 0.06072028985784939 0.3107637718613713 0.03125271560466454 4.715238613295154e-05 0.38649179579696186 0.08297552890440986 0.0013280929809349209 23.65177431493126 1.0999730912448284 5.57248341230912 4.19813759986284 0.22612036180611508 63.721705933349575 0.0046367391195358066 0.0046367391195358066 0.0046367391195358066 24.601474985996315 23.792557398963673 82.42581259514502 0.061755184956018845 0.0062105605842783925 9.370153764438838e-06 111.3153021112916 5.130673391827199 0.0013144112674949137 36 1.4104106041871818 5.544125660512262 27.686084418162828 0.7043226445808922 1.523498251021069 24.83175835256217 0.059984390584387294 0.05988360800662691 0.1289951938025459 0.033166868532850516 0.032616875459535025 0.060704622622279256 0.31065873375184067 0.031231059239067528 4.6799092315332296e-05 0.38632917344330703 0.08291085151805419 0.0013258269540048562 23.54333018009125 1.1017323658211893 5.501797245253877 4.140336471802744 0.230619999607791 61.267194471795534 0.004636061307993073 0.004636061307993073 0.004636061307993073 24.59260327356766 23.7837469738805 82.38328256037414 0.061734311712517385 0.006206257016797189 9.299946980294684e-06 111.22164657602883 5.122678041400132 0.0013099297283524043 run_pos: ! 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unittest/force-styles/tests/fix-timestep-npt_iso.yaml +50 −50 File changed.Preview size limit exceeded, changes collapsed. Show changes
unittest/force-styles/tests/fix-timestep-npt_tri.yaml +2 −2 Original line number Diff line number Diff line --- lammps_version: 21 Jul 2020 date_generated: Sun Aug 9 01:35:09 202 date_generated: Sun Aug 9 07:12:15 202 epsilon: 5e-12 prerequisites: ! | atom full Loading @@ -11,7 +11,7 @@ prerequisites: ! | pre_commands: ! "" post_commands: ! | change_box all triclinic fix test solute npt temp 50.0 ${t_target} 1.0 tri 1.0 1.0 100.0 fix test solute npt temp 50.0 ${t_target} 1.0 tri 1.0 1.0 100.0 nreset 2 input_file: in.fourmol natoms: 29 global_scalar: 354.174797856098 Loading
unittest/force-styles/tests/fix-timestep-nve.yaml +1 −1 Original line number Diff line number Diff line --- lammps_version: 21 Jul 2020 date_generated: Sun Aug 9 01:35:09 202 date_generated: Sun Aug 9 07:12:15 202 epsilon: 1e-14 prerequisites: ! | atom full Loading
