diff --git a/unittest/force-styles/tests/atomic-pair-reax_c.yaml b/unittest/force-styles/tests/atomic-pair-reax_c.yaml index 857326b10d..570233f4bd 100644 --- a/unittest/force-styles/tests/atomic-pair-reax_c.yaml +++ b/unittest/force-styles/tests/atomic-pair-reax_c.yaml @@ -1,8 +1,8 @@ --- lammps_version: 8 Apr 2021 -date_generated: Tue Apr 20 16:11:55 2021 -epsilon: 1e-10 -skip_tests: +date_generated: Wed Apr 21 09:14:10 2021 +epsilon: 1e-11 +skip_tests: omp prerequisites: ! | pair reax/c fix qeq/reax @@ -15,159 +15,163 @@ pre_commands: ! | atom_style charge lattice diamond 3.77 region box block 0 2 0 2 0 2 - create_box 2 box + create_box 3 box create_atoms 1 box displace_atoms all random 0.1 0.1 0.1 623426 - mass 1 12.0 - mass 2 13.0 + mass 1 1.0 + mass 2 12.0 + mass 3 16.0 set type 1 type/fraction 2 0.5 998877 - set type 1 charge 0.01 - set type 2 charge -0.01 + set type 2 type/fraction 3 0.5 887766 + set type 1 charge 0.00 + set type 2 charge 0.01 + set type 3 charge -0.01 velocity all create 100 4534624 loop geom post_commands: ! | fix qeq all qeq/reax 1 0.0 8.0 1.0e-20 reax/c + pair_modify nofdotr input_file: in.empty pair_style: reax/c NULL checkqeq yes pair_coeff: ! | - * * ffield.reax.mattsson C O + * * ffield.reax.mattsson H C O extract: ! 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fix qeq/reax @@ -15,159 +15,162 @@ pre_commands: ! | atom_style charge lattice diamond 3.77 region box block 0 2 0 2 0 2 - create_box 2 box + create_box 3 box create_atoms 1 box displace_atoms all random 0.1 0.1 0.1 623426 - mass 1 12.0 - mass 2 13.0 + mass 1 1.0 + mass 2 12.0 + mass 3 16.0 set type 1 type/fraction 2 0.5 998877 - set type 1 charge 0.01 - set type 2 charge -0.01 + set type 2 type/fraction 3 0.5 887766 + set type 1 charge 0.00 + set type 2 charge 0.01 + set type 3 charge -0.01 velocity all create 100 4534624 loop geom post_commands: ! | - fix qeq all qeq/reax 1 0.0 8.0 1.0e-20 reax/c maxiter 20 nowarn + fix qeq all qeq/reax 1 0.0 8.0 1.0e-20 reax/c input_file: in.empty pair_style: reax/c NULL checkqeq yes lgvdw yes safezone 1.6 pair_coeff: ! | - * * ffield.reax.lg C O + * * ffield.reax.lg H C O extract: ! "" natoms: 64 -init_vdwl: -3780.0545577888824 -init_coul: -279.9157988760615 +init_vdwl: -2454.3149508399256 +init_coul: -344.1380904917976 init_stress: ! |2- - 3.6448931383720665e+03 3.7339659142876435e+03 3.9381659849081570e+03 -8.8620105504582875e+02 2.5350490498306664e+02 -5.2816569317142807e+02 + 4.8195587070292022e+03 4.4865954368949351e+03 3.2679588293062784e+03 -1.8469678134590688e+03 7.6556385424846496e+02 -4.9517278307742413e+02 init_forces: ! |2 - 1 -1.4572091886023205e+02 -2.2140554853210335e+02 -1.4808089621820409e+02 - 2 -1.7648676367493852e+02 -1.0146318760917033e+02 -1.7992199180511228e+01 - 3 -2.0615863857279255e+01 -4.0344141093113177e+02 -3.8603948937580682e+01 - 4 2.6614837240037974e+02 4.0003929778899199e+01 1.4690018353209234e+02 - 5 9.7844364238111634e+00 4.3884264292874640e+01 4.9796276452188778e+01 - 6 -2.6938167754794108e+02 3.3502567046531411e+00 2.2965489848185831e+02 - 7 3.2574749906033628e+02 -1.7976901688562575e+02 2.2179384812686754e+02 - 8 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-5.2071132643271164e+02 2.1045883047165901e+02 1.7082619476821390e+02 + 60 -7.8658294909200478e+01 -2.3007149625533529e+01 -1.2454738729229325e+02 + 61 -3.9624794908666530e+01 -5.5169201638846069e+01 -4.0777145486525050e+01 + 62 -1.8741606623350261e+01 -1.3845552517299271e+01 2.2601936169388708e+00 + 63 6.5142845574860658e+01 7.0992677773634583e+01 -8.4109461087571162e+01 + 64 4.0079794681812899e+01 9.6475030340595495e+01 9.1215541718322243e+01 ... diff --git a/unittest/force-styles/tests/atomic-pair-reax_c_noqeq.yaml b/unittest/force-styles/tests/atomic-pair-reax_c_noqeq.yaml index 54b66c5b71..d0f59749fd 100644 --- a/unittest/force-styles/tests/atomic-pair-reax_c_noqeq.yaml +++ b/unittest/force-styles/tests/atomic-pair-reax_c_noqeq.yaml @@ -1,8 +1,8 @@ --- lammps_version: 8 Apr 2021 -date_generated: Mon Apr 19 09:21:19 2021 +date_generated: Wed Apr 21 08:52:00 2021 epsilon: 5e-13 -skip_tests: +skip_tests: omp prerequisites: ! | pair reax/c pre_commands: ! | diff --git a/unittest/force-styles/tests/atomic-pair-reax_c_tabulate.yaml b/unittest/force-styles/tests/atomic-pair-reax_c_tabulate.yaml index ed599c837f..12136d7a27 100644 --- a/unittest/force-styles/tests/atomic-pair-reax_c_tabulate.yaml +++ b/unittest/force-styles/tests/atomic-pair-reax_c_tabulate.yaml @@ -1,8 +1,8 @@ --- lammps_version: 8 Apr 2021 -date_generated: Wed Apr 21 00:57:10 2021 +date_generated: Wed Apr 21 08:52:02 2021 epsilon: 1e-12 -skip_tests: +skip_tests: omp prerequisites: ! | pair reax/c fix qeq/reax @@ -16,159 +16,162 @@ pre_commands: ! | atom_style charge lattice diamond 3.77 region box block 0 2 0 2 0 2 - create_box 2 box + create_box 3 box create_atoms 1 box displace_atoms all random 0.1 0.1 0.1 623426 - mass 1 12.0 - mass 2 13.0 + mass 1 1.0 + mass 2 12.0 + mass 3 16.0 set type 1 type/fraction 2 0.5 998877 - set type 1 charge 0.01 - set type 2 charge -0.01 + set type 2 type/fraction 3 0.5 887766 + set type 1 charge 0.00 + set type 2 charge 0.01 + set type 3 charge -0.01 velocity all create 100 4534624 loop geom post_commands: ! | fix qeq all qeq/reax 1 0.0 8.0 1.0e-20 reax/c input_file: in.empty pair_style: reax/c reaxff-1.control checkqeq yes pair_coeff: ! | - * * ffield.reax.mattsson C O + * * ffield.reax.mattsson H C O extract: ! 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