From a83147ce20702af92bcde2eb18164b7cf8d26774 Mon Sep 17 00:00:00 2001 From: abhishandy Date: Mon, 10 Aug 2020 16:01:28 -0400 Subject: [PATCH] fixed bug in respa neighbor list --- .../pair_lj_charmm_coul_long_soft.cpp | 40 +++++-------------- src/USER-FEP/pair_lj_cut_coul_long_soft.cpp | 36 +++++------------ src/USER-FEP/pair_lj_cut_soft.cpp | 37 +++++------------ .../mol-pair-lj_charmm_coul_long_soft.yaml | 2 +- .../tests/mol-pair-lj_cut_coul_long_soft.yaml | 2 +- .../tests/mol-pair-lj_cut_soft.yaml | 2 +- 6 files changed, 32 insertions(+), 87 deletions(-) diff --git a/src/USER-FEP/pair_lj_charmm_coul_long_soft.cpp b/src/USER-FEP/pair_lj_charmm_coul_long_soft.cpp index f20d351d1c..f0bc491f05 100644 --- a/src/USER-FEP/pair_lj_charmm_coul_long_soft.cpp +++ b/src/USER-FEP/pair_lj_charmm_coul_long_soft.cpp @@ -688,41 +688,23 @@ void PairLJCharmmCoulLongSoft::init_style() error->all(FLERR, "Pair style lj/charmm/coul/long/soft requires atom attribute q"); - // request regular or rRESPA neighbor lists + // request regular or rRESPA neighbor list int irequest; + int respa = 0; if (update->whichflag == 1 && strstr(update->integrate_style,"respa")) { - int respa = 0; - if (((Respa *) update->integrate)->level_inner >= 0) respa = 1; - if (((Respa *) update->integrate)->level_middle >= 0) respa = 2; + if (((Respa *) update->integrate)->level_inner >= 0) respa = 1; + if (((Respa *) update->integrate)->level_middle >= 0) respa = 2; + } - if (respa == 0) irequest = neighbor->request(this,instance_me); - else if (respa == 1) { - irequest = neighbor->request(this,instance_me); - neighbor->requests[irequest]->id = 1; - neighbor->requests[irequest]->half = 0; - neighbor->requests[irequest]->respainner = 1; - irequest = neighbor->request(this,instance_me); - neighbor->requests[irequest]->id = 3; - neighbor->requests[irequest]->half = 0; - neighbor->requests[irequest]->respaouter = 1; - } else { - irequest = neighbor->request(this,instance_me); - neighbor->requests[irequest]->id = 1; - neighbor->requests[irequest]->half = 0; - neighbor->requests[irequest]->respainner = 1; - irequest = neighbor->request(this,instance_me); - neighbor->requests[irequest]->id = 2; - neighbor->requests[irequest]->half = 0; - neighbor->requests[irequest]->respamiddle = 1; - irequest = neighbor->request(this,instance_me); - neighbor->requests[irequest]->id = 3; - neighbor->requests[irequest]->half = 0; - neighbor->requests[irequest]->respaouter = 1; - } + irequest = neighbor->request(this,instance_me); - } else irequest = neighbor->request(this,instance_me); + if (respa >= 1) { + neighbor->requests[irequest]->respaouter = 1; + neighbor->requests[irequest]->respainner = 1; + } + if (respa == 2) neighbor->requests[irequest]->respamiddle = 1; // require cut_lj_inner < cut_lj diff --git a/src/USER-FEP/pair_lj_cut_coul_long_soft.cpp b/src/USER-FEP/pair_lj_cut_coul_long_soft.cpp index cf80a3e405..5167cb6a54 100644 --- a/src/USER-FEP/pair_lj_cut_coul_long_soft.cpp +++ b/src/USER-FEP/pair_lj_cut_coul_long_soft.cpp @@ -631,41 +631,23 @@ void PairLJCutCoulLongSoft::init_style() if (!atom->q_flag) error->all(FLERR,"Pair style lj/cut/coul/long/soft requires atom attribute q"); - // request regular or rRESPA neighbor lists + // request regular or rRESPA neighbor list int irequest; + int respa = 0; if (update->whichflag == 1 && strstr(update->integrate_style,"respa")) { - int respa = 0; if (((Respa *) update->integrate)->level_inner >= 0) respa = 1; if (((Respa *) update->integrate)->level_middle >= 0) respa = 2; + } - if (respa == 0) irequest = neighbor->request(this,instance_me); - else if (respa == 1) { - irequest = neighbor->request(this,instance_me); - neighbor->requests[irequest]->id = 1; - neighbor->requests[irequest]->half = 0; - neighbor->requests[irequest]->respainner = 1; - irequest = neighbor->request(this,instance_me); - neighbor->requests[irequest]->id = 3; - neighbor->requests[irequest]->half = 0; - neighbor->requests[irequest]->respaouter = 1; - } else { - irequest = neighbor->request(this,instance_me); - neighbor->requests[irequest]->id = 1; - neighbor->requests[irequest]->half = 0; - neighbor->requests[irequest]->respainner = 1; - irequest = neighbor->request(this,instance_me); - neighbor->requests[irequest]->id = 2; - neighbor->requests[irequest]->half = 0; - neighbor->requests[irequest]->respamiddle = 1; - irequest = neighbor->request(this,instance_me); - neighbor->requests[irequest]->id = 3; - neighbor->requests[irequest]->half = 0; - neighbor->requests[irequest]->respaouter = 1; - } + irequest = neighbor->request(this,instance_me); - } else irequest = neighbor->request(this,instance_me); + if (respa >= 1) { + neighbor->requests[irequest]->respaouter = 1; + neighbor->requests[irequest]->respainner = 1; + } + if (respa == 2) neighbor->requests[irequest]->respamiddle = 1; cut_coulsq = cut_coul * cut_coul; diff --git a/src/USER-FEP/pair_lj_cut_soft.cpp b/src/USER-FEP/pair_lj_cut_soft.cpp index 9d03b4e1e2..53e6e61909 100644 --- a/src/USER-FEP/pair_lj_cut_soft.cpp +++ b/src/USER-FEP/pair_lj_cut_soft.cpp @@ -509,41 +509,23 @@ void PairLJCutSoft::coeff(int narg, char **arg) void PairLJCutSoft::init_style() { - // request regular or rRESPA neighbor lists + // request regular or rRESPA neighbor list int irequest; + int respa = 0; if (update->whichflag == 1 && strstr(update->integrate_style,"respa")) { - int respa = 0; if (((Respa *) update->integrate)->level_inner >= 0) respa = 1; if (((Respa *) update->integrate)->level_middle >= 0) respa = 2; + } - if (respa == 0) irequest = neighbor->request(this,instance_me); - else if (respa == 1) { - irequest = neighbor->request(this,instance_me); - neighbor->requests[irequest]->id = 1; - neighbor->requests[irequest]->half = 0; - neighbor->requests[irequest]->respainner = 1; - irequest = neighbor->request(this,instance_me); - neighbor->requests[irequest]->id = 3; - neighbor->requests[irequest]->half = 0; - neighbor->requests[irequest]->respaouter = 1; - } else { - irequest = neighbor->request(this,instance_me); - neighbor->requests[irequest]->id = 1; - neighbor->requests[irequest]->half = 0; - neighbor->requests[irequest]->respainner = 1; - irequest = neighbor->request(this,instance_me); - neighbor->requests[irequest]->id = 2; - neighbor->requests[irequest]->half = 0; - neighbor->requests[irequest]->respamiddle = 1; - irequest = neighbor->request(this,instance_me); - neighbor->requests[irequest]->id = 3; - neighbor->requests[irequest]->half = 0; - neighbor->requests[irequest]->respaouter = 1; - } + irequest = neighbor->request(this,instance_me); - } else irequest = neighbor->request(this,instance_me); + if (respa >= 1) { + neighbor->requests[irequest]->respaouter = 1; + neighbor->requests[irequest]->respainner = 1; + } + if (respa == 2) neighbor->requests[irequest]->respamiddle = 1; // set rRESPA cutoffs @@ -551,7 +533,6 @@ void PairLJCutSoft::init_style() ((Respa *) update->integrate)->level_inner >= 0) cut_respa = ((Respa *) update->integrate)->cutoff; else cut_respa = NULL; - } /* ---------------------------------------------------------------------- diff --git a/unittest/force-styles/tests/mol-pair-lj_charmm_coul_long_soft.yaml b/unittest/force-styles/tests/mol-pair-lj_charmm_coul_long_soft.yaml index de7fdfe1e5..96caf3150f 100644 --- a/unittest/force-styles/tests/mol-pair-lj_charmm_coul_long_soft.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_charmm_coul_long_soft.yaml @@ -1,6 +1,6 @@ --- lammps_version: 21 Jul 2020 -date_generated: Sat Aug 8 16:21:13 202 +date_generated: Mon Aug 10 15:02:20 202 epsilon: 7.5e-14 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/mol-pair-lj_cut_coul_long_soft.yaml b/unittest/force-styles/tests/mol-pair-lj_cut_coul_long_soft.yaml index 39531339e9..55a6da404f 100644 --- a/unittest/force-styles/tests/mol-pair-lj_cut_coul_long_soft.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_cut_coul_long_soft.yaml @@ -1,6 +1,6 @@ --- lammps_version: 21 Jul 2020 -date_generated: Sat Aug 8 16:17:39 202 +date_generated: Mon Aug 10 15:56:55 202 epsilon: 7.5e-14 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/mol-pair-lj_cut_soft.yaml b/unittest/force-styles/tests/mol-pair-lj_cut_soft.yaml index bad77cd710..6c07651895 100644 --- a/unittest/force-styles/tests/mol-pair-lj_cut_soft.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_cut_soft.yaml @@ -1,6 +1,6 @@ --- lammps_version: 21 Jul 2020 -date_generated: Sat Aug 8 16:12:05 202 +date_generated: Mon Aug 10 15:51:49 202 epsilon: 5e-14 prerequisites: ! | atom full