From 28ac1fddc78376698c738e286cb2a0def55255ec Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 25 Mar 2021 14:20:44 -0400 Subject: [PATCH] add tests for fix adapt with pairwise and coulomb interactions --- .../tests/fix-timestep-adapt_coul.yaml | 78 +++++++++++++++++++ .../tests/fix-timestep-adapt_pair.yaml | 77 ++++++++++++++++++ 2 files changed, 155 insertions(+) create mode 100644 unittest/force-styles/tests/fix-timestep-adapt_coul.yaml create mode 100644 unittest/force-styles/tests/fix-timestep-adapt_pair.yaml diff --git a/unittest/force-styles/tests/fix-timestep-adapt_coul.yaml b/unittest/force-styles/tests/fix-timestep-adapt_coul.yaml new file mode 100644 index 0000000000..4bf25f3b33 --- /dev/null +++ b/unittest/force-styles/tests/fix-timestep-adapt_coul.yaml @@ -0,0 +1,78 @@ +--- +lammps_version: 10 Mar 2021 +date_generated: Thu Mar 25 14:07:45 202 +epsilon: 1e-14 +prerequisites: ! | + atom full + fix adapt +pre_commands: ! | + variable scale equal ramp(0.5,1.0) +post_commands: ! | + fix move all nve + pair_style coul/long 8.0 + pair_coeff * * + kspace_style pppm 1.0e-5 + fix test solute adapt 1 pair coul/long scale * * v_scale kspace v_scale scale no +input_file: in.fourmol +natoms: 29 +run_pos: ! |2 + 1 -2.7585387890471996e-01 2.4721267521182790e+00 -1.7590741140808724e-01 + 2 3.0525219871189541e-01 2.9567528136379986e+00 -8.4936576402532038e-01 + 3 -6.9505003051265457e-01 1.2527081545845018e+00 -6.1997181046584049e-01 + 4 -1.5812017862079175e+00 1.4837803436802379e+00 -1.2534501022240629e+00 + 5 -9.0698616844921520e-01 9.2696438488362154e-01 3.9881670647678125e-01 + 6 2.9475212358066677e-01 2.3090672513870800e-01 -1.2850129871041163e+00 + 7 3.3910265413162427e-01 -9.8304106880631008e-03 -2.4646152989509647e+00 + 8 1.1651505006204030e+00 -4.8743821011767707e-01 -6.7114884751728299e-01 + 9 1.3774263981599719e+00 -2.5621838794437357e-01 2.7183404529472238e-01 + 10 2.0205575722774203e+00 -1.4247755749375353e+00 -9.7170370274694495e-01 + 11 1.7878178367325690e+00 -1.9913978116155537e+00 -1.8882122011553970e+00 + 12 3.0049755926663213e+00 -4.9113386667261005e-01 -1.6222548793223990e+00 + 13 4.0509873346708982e+00 -8.9189599256758900e-01 -1.6399664169684836e+00 + 14 2.6067290768076905e+00 -4.1787776166657575e-01 -2.6628987151232200e+00 + 15 2.9696220092443193e+00 5.5371700758037623e-01 -1.2345762790291681e+00 + 16 2.6502758794398509e+00 -2.3947260224551123e+00 3.7979604817656068e-02 + 17 2.2329379457566403e+00 -2.1019011639091216e+00 1.1489747581405534e+00 + 18 2.1370039459092824e+00 3.0160650231380983e+00 -3.5182461434707273e+00 + 19 1.5358245580755947e+00 2.6253262982024990e+00 -4.2345405067543185e+00 + 20 2.7723206208610200e+00 3.6917660744997280e+00 -3.9324445897897893e+00 + 21 4.9046698830002544e+00 -4.0744208992376789e+00 -3.6231785861154941e+00 + 22 4.3619404928241057e+00 -4.2118418466324723e+00 -4.4549778550789503e+00 + 23 5.7375471428283742e+00 -3.5861419285984151e+00 -3.8743083628403299e+00 + 24 2.0685472614153846e+00 3.1534292413678289e+00 3.1539268144873454e+00 + 25 1.3099248377134609e+00 3.2652552015323466e+00 2.5158443987470833e+00 + 26 2.5769610944059931e+00 4.0046351067750248e+00 3.2209102828198946e+00 + 27 -1.9616446495134594e+00 -4.3541288139763008e+00 2.1089564303871438e+00 + 28 -2.7409194780982360e+00 -4.0232390590132754e+00 1.5874446954442702e+00 + 29 -1.3169303967683006e+00 -3.6019395338314788e+00 2.2736834157327834e+00 +run_vel: ! 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