From 27f07206f691c3e6f56ec6ddb283363fb5510029 Mon Sep 17 00:00:00 2001 From: Evangelos Voyiatzis Date: Wed, 22 Feb 2023 17:15:13 +0200 Subject: [PATCH 01/44] Include method declaration in angle_harmonic.h --- src/MOLECULE/angle_harmonic.h | 1 + 1 file changed, 1 insertion(+) diff --git a/src/MOLECULE/angle_harmonic.h b/src/MOLECULE/angle_harmonic.h index c50df2ab4e..284a5316ef 100644 --- a/src/MOLECULE/angle_harmonic.h +++ b/src/MOLECULE/angle_harmonic.h @@ -35,6 +35,7 @@ class AngleHarmonic : public Angle { void read_restart(FILE *) override; void write_data(FILE *) override; double single(int, int, int, int) override; + void born_matrix(int type, int i1, int i2, int i3, double &du, double &du2) override; void *extract(const char *, int &) override; protected: From c1a37ac00fc0a5b67a8187c112161ab9430c434e Mon Sep 17 00:00:00 2001 From: Evangelos Voyiatzis Date: Wed, 22 Feb 2023 17:16:56 +0200 Subject: [PATCH 02/44] Implement born_matrix in angle_harmonic.cpp --- src/MOLECULE/angle_harmonic.cpp | 30 ++++++++++++++++++++++++++++++ 1 file changed, 30 insertions(+) diff --git a/src/MOLECULE/angle_harmonic.cpp b/src/MOLECULE/angle_harmonic.cpp index 4d0683b9bc..64f1c62f1e 100644 --- a/src/MOLECULE/angle_harmonic.cpp +++ b/src/MOLECULE/angle_harmonic.cpp @@ -35,6 +35,7 @@ static constexpr double SMALL = 0.001; AngleHarmonic::AngleHarmonic(LAMMPS *_lmp) : Angle(_lmp) { + born_matrix_enable = 1; k = nullptr; theta0 = nullptr; } @@ -266,6 +267,35 @@ double AngleHarmonic::single(int type, int i1, int i2, int i3) return tk * dtheta; } +/* ---------------------------------------------------------------------- */ + +void AngleHarmonic::born_matrix(int type, int i1, int i2, int i3, double &du, double &du2) +{ + double **x = atom->x; + + double delx1 = x[i1][0] - x[i2][0]; + double dely1 = x[i1][1] - x[i2][1]; + double delz1 = x[i1][2] - x[i2][2]; + domain->minimum_image(delx1,dely1,delz1); + double r1 = sqrt(delx1*delx1 + dely1*dely1 + delz1*delz1); + + double delx2 = x[i3][0] - x[i2][0]; + double dely2 = x[i3][1] - x[i2][1]; + double delz2 = x[i3][2] - x[i2][2]; + domain->minimum_image(delx2,dely2,delz2); + double r2 = sqrt(delx2*delx2 + dely2*dely2 + delz2*delz2); + + double c = delx1*delx2 + dely1*dely2 + delz1*delz2; + c /= r1*r2; + if (c > 1.0) c = 1.0; + if (c < -1.0) c = -1.0; + double theta = acos(c); + + double dtheta = theta - theta0[type]; + du = -2 * k[type] * dtheta / sin(theta); + du2 = 2 * k[type] * (sin(theta) - dtheta * cos(theta)) / pow(sin(theta), 3) +} + /* ---------------------------------------------------------------------- return ptr to internal members upon request ------------------------------------------------------------------------ */ From 4814578d85a5ca089b2ac1d9dfbd97e0a2f1a8a9 Mon Sep 17 00:00:00 2001 From: Evangelos Voyiatzis Date: Wed, 22 Feb 2023 17:22:17 +0200 Subject: [PATCH 03/44] Fixing missing semicolon --- src/MOLECULE/angle_harmonic.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/MOLECULE/angle_harmonic.cpp b/src/MOLECULE/angle_harmonic.cpp index 64f1c62f1e..e9f1c528ef 100644 --- a/src/MOLECULE/angle_harmonic.cpp +++ b/src/MOLECULE/angle_harmonic.cpp @@ -293,7 +293,7 @@ void AngleHarmonic::born_matrix(int type, int i1, int i2, int i3, double &du, do double dtheta = theta - theta0[type]; du = -2 * k[type] * dtheta / sin(theta); - du2 = 2 * k[type] * (sin(theta) - dtheta * cos(theta)) / pow(sin(theta), 3) + du2 = 2 * k[type] * (sin(theta) - dtheta * cos(theta)) / pow(sin(theta), 3); } /* ---------------------------------------------------------------------- From 5fb11e3f06e07407b95feb22ff96802a439122e0 Mon Sep 17 00:00:00 2001 From: Evangelos Voyiatzis Date: Thu, 23 Feb 2023 18:14:23 +0200 Subject: [PATCH 04/44] Include method declaration in bond_fene.h --- src/MOLECULE/bond_fene.h | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/src/MOLECULE/bond_fene.h b/src/MOLECULE/bond_fene.h index eb9e981a32..1628e7a2a2 100644 --- a/src/MOLECULE/bond_fene.h +++ b/src/MOLECULE/bond_fene.h @@ -26,7 +26,7 @@ namespace LAMMPS_NS { class BondFENE : public Bond { public: - BondFENE(class LAMMPS *_lmp) : Bond(_lmp) {} + BondFENE(class LAMMPS *); ~BondFENE() override; void compute(int, int) override; void coeff(int, char **) override; @@ -36,6 +36,7 @@ class BondFENE : public Bond { void read_restart(FILE *) override; void write_data(FILE *) override; double single(int, double, int, int, double &) override; + void born_matrix(int, double, int, int, double &, double &) override; void *extract(const char *, int &) override; protected: From bb75ed50718c1080854713e9dcdb7bdc45c63cb4 Mon Sep 17 00:00:00 2001 From: Evangelos Voyiatzis Date: Thu, 23 Feb 2023 18:15:43 +0200 Subject: [PATCH 05/44] Implement born_matrix in bond_fene.cpp --- src/MOLECULE/bond_fene.cpp | 29 +++++++++++++++++++++++++++++ 1 file changed, 29 insertions(+) diff --git a/src/MOLECULE/bond_fene.cpp b/src/MOLECULE/bond_fene.cpp index 0f279fccb6..7f55c89296 100644 --- a/src/MOLECULE/bond_fene.cpp +++ b/src/MOLECULE/bond_fene.cpp @@ -30,6 +30,13 @@ using MathConst::MY_CUBEROOT2; /* ---------------------------------------------------------------------- */ +BondFENE::BondFENE(LAMMPS *_lmp) : Bond(_lmp) +{ + born_matrix_enable = 1; +} + +/* ---------------------------------------------------------------------- */ + BondFENE::~BondFENE() { if (allocated && !copymode) { @@ -262,6 +269,28 @@ double BondFENE::single(int type, double rsq, int /*i*/, int /*j*/, double &ffor /* ---------------------------------------------------------------------- */ +void BondFENE::born_matrix(int type, double rsq, int /*i*/, int /*j*/, double &du, double &du2) +{ + double r = sqrt(rsq); + double r0sq = r0[type] * r0[type]; + double rlogarg = 1.0 - rsq / r0sq; + + // Contribution from the attractive term + du = k[type] * r / rlogarg; + du2 = k[type] * (1.0 + rsq / r0sq) / (rlogarg * rlogarg); + + // Contribution from the repulsive Lennard-Jones term + if (rsq < MY_CUBEROOT2 * sigma[type] * sigma[type]) { + double sr2 = sigma[type] * sigma[type] / rsq; + double sr6 = sr2 * sr2 * sr2; + + du += 48.0 * epsilon[type] * sr6 * (0.5 - sr6) / r; + du2 += 48.0 * epsilon[type] * sr6 * (13.0 * sr6 - 3.5) / rsq; + } +} + +/* ---------------------------------------------------------------------- */ + void *BondFENE::extract(const char *str, int &dim) { dim = 1; From e61092464143452d5149e0fb005910c78533c301 Mon Sep 17 00:00:00 2001 From: Evangelos Voyiatzis Date: Fri, 24 Feb 2023 08:48:40 +0200 Subject: [PATCH 06/44] Include method declaration in dihedral_opls.h --- src/MOLECULE/dihedral_opls.h | 1 + 1 file changed, 1 insertion(+) diff --git a/src/MOLECULE/dihedral_opls.h b/src/MOLECULE/dihedral_opls.h index c6286b3b6f..82180cf323 100644 --- a/src/MOLECULE/dihedral_opls.h +++ b/src/MOLECULE/dihedral_opls.h @@ -33,6 +33,7 @@ class DihedralOPLS : public Dihedral { void write_restart(FILE *) override; void read_restart(FILE *) override; void write_data(FILE *) override; + void born_matrix(int, int, int, int, int, double &, double &) override; protected: double *k1, *k2, *k3, *k4; From c35b32961b28b1509643b7c905c7c049aca13391 Mon Sep 17 00:00:00 2001 From: Evangelos Voyiatzis Date: Fri, 24 Feb 2023 08:51:25 +0200 Subject: [PATCH 07/44] Implement born_matrix in dihedral_opls.cpp --- src/MOLECULE/dihedral_opls.cpp | 99 ++++++++++++++++++++++++++++++++++ 1 file changed, 99 insertions(+) diff --git a/src/MOLECULE/dihedral_opls.cpp b/src/MOLECULE/dihedral_opls.cpp index af34cd24db..eced454d68 100644 --- a/src/MOLECULE/dihedral_opls.cpp +++ b/src/MOLECULE/dihedral_opls.cpp @@ -37,6 +37,7 @@ static constexpr double SMALLER = 0.00001; DihedralOPLS::DihedralOPLS(LAMMPS *_lmp) : Dihedral(_lmp) { writedata = 1; + born_matrix_enable = 1; } /* ---------------------------------------------------------------------- */ @@ -332,3 +333,101 @@ void DihedralOPLS::write_data(FILE *fp) for (int i = 1; i <= atom->ndihedraltypes; i++) fprintf(fp, "%d %g %g %g %g\n", i, 2.0 * k1[i], 2.0 * k2[i], 2.0 * k3[i], 2.0 * k4[i]); } + +/* ----------------------------------------------------------------------*/ + +void DihedralOPLS::born_matrix(int nd, int i1, int i2, int i3, int i4, + double &du, double &du2) +{ + double vb1x, vb1y, vb1z, vb2x, vb2y, vb2z, vb3x, vb3y, vb3z, vb2xm, vb2ym, vb2zm; + double sb1, sb3, rb1, rb3, c0, b1mag2, b1mag, b2mag2; + double b2mag, b3mag2, b3mag, ctmp, r12c1, c1mag, r12c2; + double c2mag, sc1, sc2, s12, c; + double cx, cy, cz, cmag, dx, phi, si, sin2; + + double **x = atom->x; + int **dihedrallist = neighbor->dihedrallist; + + int type = dihedrallist[nd][4]; + + // 1st bond + vb1x = x[i1][0] - x[i2][0]; + vb1y = x[i1][1] - x[i2][1]; + vb1z = x[i1][2] - x[i2][2]; + + // 2nd bond + vb2x = x[i3][0] - x[i2][0]; + vb2y = x[i3][1] - x[i2][1]; + vb2z = x[i3][2] - x[i2][2]; + + vb2xm = -vb2x; + vb2ym = -vb2y; + vb2zm = -vb2z; + + // 3rd bond + vb3x = x[i4][0] - x[i3][0]; + vb3y = x[i4][1] - x[i3][1]; + vb3z = x[i4][2] - x[i3][2]; + + // c0 calculation + sb1 = 1.0 / (vb1x * vb1x + vb1y * vb1y + vb1z * vb1z); + sb3 = 1.0 / (vb3x * vb3x + vb3y * vb3y + vb3z * vb3z); + + rb1 = sqrt(sb1); + rb3 = sqrt(sb3); + + c0 = (vb1x * vb3x + vb1y * vb3y + vb1z * vb3z) * rb1 * rb3; + + // 1st and 2nd angle + b1mag2 = vb1x * vb1x + vb1y * vb1y + vb1z * vb1z; + b1mag = sqrt(b1mag2); + b2mag2 = vb2x * vb2x + vb2y * vb2y + vb2z * vb2z; + b2mag = sqrt(b2mag2); + b3mag2 = vb3x * vb3x + vb3y * vb3y + vb3z * vb3z; + b3mag = sqrt(b3mag2); + + ctmp = vb1x * vb2x + vb1y * vb2y + vb1z * vb2z; + r12c1 = 1.0 / (b1mag * b2mag); + c1mag = ctmp * r12c1; + + ctmp = vb2xm * vb3x + vb2ym * vb3y + vb2zm * vb3z; + r12c2 = 1.0 / (b2mag * b3mag); + c2mag = ctmp * r12c2; + + // cos and sin of 2 angles and final c + sin2 = MAX(1.0 - c1mag * c1mag, 0.0); + sc1 = sqrt(sin2); + if (sc1 < SMALL) sc1 = SMALL; + sc1 = 1.0 / sc1; + + sin2 = MAX(1.0 - c2mag * c2mag, 0.0); + sc2 = sqrt(sin2); + if (sc2 < SMALL) sc2 = SMALL; + sc2 = 1.0 / sc2; + + s12 = sc1 * sc2; + c = (c0 + c1mag * c2mag) * s12; + + cx = vb1y * vb2z - vb1z * vb2y; + cy = vb1z * vb2x - vb1x * vb2z; + cz = vb1x * vb2y - vb1y * vb2x; + cmag = sqrt(cx * cx + cy * cy + cz * cz); + dx = (cx * vb3x + cy * vb3y + cz * vb3z) / cmag / b3mag; + + // error check + if (c > 1.0 + TOLERANCE || c < (-1.0 - TOLERANCE)) problem(FLERR, i1, i2, i3, i4); + + if (c > 1.0) c = 1.0; + if (c < -1.0) c = -1.0; + + phi = acos(c); + if (dx < 0.0) phi *= -1.0; + si = sin(phi); + if (fabs(si) < SMALLER) si = SMALLER; + + du = k1[type] - 2.0 * k2[type] * sin(2.0 * phi) / si + 3.0 * k3[type] * sin(3.0 * phi) / si + - 4.0 * k4[type] * sin(4.0 * phi) / si; + du2 = (4.0 * k2[type] * si * cos(2.0 * phi) - 2.0 * k2[type] * sin(2.0 * phi) + - 9.0 * k3[type] * si * cos(3.0 * phi) + 3.0 * k3[type] * sin(3.0 * phi) + + 16.0 * k4[type] * si * cos(4.0 * phi) - 4.0 * k4[type] * sin(4.0 * phi)) / (si * si * si); +} From c4bf0f0ab52eec3ee8734a0455e8c3c4b14250e8 Mon Sep 17 00:00:00 2001 From: Evangelos Voyiatzis Date: Fri, 24 Feb 2023 09:39:38 +0200 Subject: [PATCH 08/44] Include method declaration in dihedral_multi_harmonic.h --- src/MOLECULE/dihedral_multi_harmonic.h | 1 + 1 file changed, 1 insertion(+) diff --git a/src/MOLECULE/dihedral_multi_harmonic.h b/src/MOLECULE/dihedral_multi_harmonic.h index 4780028181..45f1112b4f 100644 --- a/src/MOLECULE/dihedral_multi_harmonic.h +++ b/src/MOLECULE/dihedral_multi_harmonic.h @@ -33,6 +33,7 @@ class DihedralMultiHarmonic : public Dihedral { void write_restart(FILE *) override; void read_restart(FILE *) override; void write_data(FILE *) override; + void born_matrix(int, int, int, int, int, double &, double &) override; protected: double *a1, *a2, *a3, *a4, *a5; From 3ea04477157e66514031af4831e3014398fd467f Mon Sep 17 00:00:00 2001 From: Evangelos Voyiatzis Date: Fri, 24 Feb 2023 09:41:52 +0200 Subject: [PATCH 09/44] Implement born_matrix in dihedral_multi_harmonic.cpp --- src/MOLECULE/dihedral_multi_harmonic.cpp | 85 ++++++++++++++++++++++++ 1 file changed, 85 insertions(+) diff --git a/src/MOLECULE/dihedral_multi_harmonic.cpp b/src/MOLECULE/dihedral_multi_harmonic.cpp index 11213b59cd..8e6685cac9 100644 --- a/src/MOLECULE/dihedral_multi_harmonic.cpp +++ b/src/MOLECULE/dihedral_multi_harmonic.cpp @@ -36,6 +36,7 @@ static constexpr double SMALL = 0.001; DihedralMultiHarmonic::DihedralMultiHarmonic(LAMMPS *_lmp) : Dihedral(_lmp) { writedata = 1; + born_matrix_enable = 1; } /* ---------------------------------------------------------------------- */ @@ -322,3 +323,87 @@ void DihedralMultiHarmonic::write_data(FILE *fp) for (int i = 1; i <= atom->ndihedraltypes; i++) fprintf(fp, "%d %g %g %g %g %g\n", i, a1[i], a2[i], a3[i], a4[i], a5[i]); } + +/* ---------------------------------------------------------------------- */ + +void DihedralMultiHarmonic::born_matrix(int nd, int i1, int i2, int i3, int i4, + double &du, double &du2) +{ + double vb1x, vb1y, vb1z, vb2x, vb2y, vb2z, vb3x, vb3y, vb3z, vb2xm, vb2ym, vb2zm; + double sb1, sb3, rb1, rb3, c0, b1mag2, b1mag, b2mag2; + double b2mag, b3mag2, b3mag, ctmp, r12c1, c1mag, r12c2; + double c2mag, sc1, sc2, s12, c; + double sin2; + + double **x = atom->x; + int **dihedrallist = neighbor->dihedrallist; + + int type = dihedrallist[nd][4]; + + // 1st bond + vb1x = x[i1][0] - x[i2][0]; + vb1y = x[i1][1] - x[i2][1]; + vb1z = x[i1][2] - x[i2][2]; + + // 2nd bond + vb2x = x[i3][0] - x[i2][0]; + vb2y = x[i3][1] - x[i2][1]; + vb2z = x[i3][2] - x[i2][2]; + + vb2xm = -vb2x; + vb2ym = -vb2y; + vb2zm = -vb2z; + + // 3rd bond + vb3x = x[i4][0] - x[i3][0]; + vb3y = x[i4][1] - x[i3][1]; + vb3z = x[i4][2] - x[i3][2]; + + // c0 calculation + sb1 = 1.0 / (vb1x * vb1x + vb1y * vb1y + vb1z * vb1z); + sb3 = 1.0 / (vb3x * vb3x + vb3y * vb3y + vb3z * vb3z); + + rb1 = sqrt(sb1); + rb3 = sqrt(sb3); + + c0 = (vb1x * vb3x + vb1y * vb3y + vb1z * vb3z) * rb1 * rb3; + + // 1st and 2nd angle + b1mag2 = vb1x * vb1x + vb1y * vb1y + vb1z * vb1z; + b1mag = sqrt(b1mag2); + b2mag2 = vb2x * vb2x + vb2y * vb2y + vb2z * vb2z; + b2mag = sqrt(b2mag2); + b3mag2 = vb3x * vb3x + vb3y * vb3y + vb3z * vb3z; + b3mag = sqrt(b3mag2); + + ctmp = vb1x * vb2x + vb1y * vb2y + vb1z * vb2z; + r12c1 = 1.0 / (b1mag * b2mag); + c1mag = ctmp * r12c1; + + ctmp = vb2xm * vb3x + vb2ym * vb3y + vb2zm * vb3z; + r12c2 = 1.0 / (b2mag * b3mag); + c2mag = ctmp * r12c2; + + // cos and sin of 2 angles and final c + sin2 = MAX(1.0 - c1mag * c1mag, 0.0); + sc1 = sqrt(sin2); + if (sc1 < SMALL) sc1 = SMALL; + sc1 = 1.0 / sc1; + + sin2 = MAX(1.0 - c2mag * c2mag, 0.0); + sc2 = sqrt(sin2); + if (sc2 < SMALL) sc2 = SMALL; + sc2 = 1.0 / sc2; + + s12 = sc1 * sc2; + c = (c0 + c1mag * c2mag) * s12; + + // error check + if (c > 1.0 + TOLERANCE || c < (-1.0 - TOLERANCE)) problem(FLERR, i1, i2, i3, i4); + + if (c > 1.0) c = 1.0; + if (c < -1.0) c = -1.0; + + du = a2[type] + c * (2.0 * a3[type] + c * (3.0 * a4[type] + c * 4.0 * a5[type])); + du2 = 2.0 * a3[type] + 6.0 * c * (a4[type] + 2.0 * a5[type] * c); +} From 885c4d76093435b0bcf8caa1515ec9f85cf439c6 Mon Sep 17 00:00:00 2001 From: Evangelos Voyiatzis Date: Fri, 24 Feb 2023 11:56:22 +0200 Subject: [PATCH 10/44] Include method declaration in bond_fene_nm.h --- src/EXTRA-MOLECULE/bond_fene_nm.h | 1 + 1 file changed, 1 insertion(+) diff --git a/src/EXTRA-MOLECULE/bond_fene_nm.h b/src/EXTRA-MOLECULE/bond_fene_nm.h index 07da20e425..4e9899648b 100644 --- a/src/EXTRA-MOLECULE/bond_fene_nm.h +++ b/src/EXTRA-MOLECULE/bond_fene_nm.h @@ -35,6 +35,7 @@ class BondFENENM : public BondFENE { void read_restart(FILE *) override; void write_data(FILE *) override; double single(int, double, int, int, double &) override; + void born_matrix(int, double, int, int, double &, double &) override; void *extract(const char *, int &) override; protected: From a32440cdef5f90ea1daa812394304c640d2e9193 Mon Sep 17 00:00:00 2001 From: Evangelos Voyiatzis Date: Fri, 24 Feb 2023 11:58:42 +0200 Subject: [PATCH 11/44] Implement born_matrix in bond_fene_nm.cpp --- src/EXTRA-MOLECULE/bond_fene_nm.cpp | 26 +++++++++++++++++++++++++- 1 file changed, 25 insertions(+), 1 deletion(-) diff --git a/src/EXTRA-MOLECULE/bond_fene_nm.cpp b/src/EXTRA-MOLECULE/bond_fene_nm.cpp index 5451479881..59f60379bd 100644 --- a/src/EXTRA-MOLECULE/bond_fene_nm.cpp +++ b/src/EXTRA-MOLECULE/bond_fene_nm.cpp @@ -28,7 +28,10 @@ using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ -BondFENENM::BondFENENM(LAMMPS *lmp) : BondFENE(lmp), nn(nullptr), mm(nullptr) {} +BondFENENM::BondFENENM(LAMMPS *lmp) : BondFENE(lmp), nn(nullptr), mm(nullptr) +{ + born_matrix_enable = 1; +} /* ---------------------------------------------------------------------- */ @@ -270,6 +273,27 @@ double BondFENENM::single(int type, double rsq, int /*i*/, int /*j*/, double &ff /* ---------------------------------------------------------------------- */ +void BondFENENM::born_matrix(int type, double rsq, int /*i*/, int /*j*/, double &du, double &du2) +{ + double r = sqrt(rsq); + double r0sq = r0[type] * r0[type]; + double rlogarg = 1.0 - rsq / r0sq; + + // Contribution from the attractive term + du = k[type] * r / rlogarg; + du2 = k[type] * (1.0 + rsq / r0sq) / (rlogarg * rlogarg); + + // Contribution from the repulsive Lennard-Jones term + if (rsq < sigma[type] * sigma[type]) { + double prefactor = epsilon[type] * nn[type] * mm[type] / (nn[type] - mm[type]); + du += prefactor * (pow(sigma[type] / r, mm[type]) - pow(sigma[type] / r, nn[type])) / r; + du2 += prefactor * ((nn[type] + 1.0) * pow(sigma[type] / r, nn[type]) - + (mm[type] + 1.0) * pow(sigma[type] / r, mm[type])) / rsq; + } +} + +/* ---------------------------------------------------------------------- */ + void *BondFENENM::extract(const char *str, int &dim) { dim = 1; From f264631267fc8bd170b3c32f0a70fc8c870c4012 Mon Sep 17 00:00:00 2001 From: Evangelos Voyiatzis Date: Fri, 24 Feb 2023 12:24:45 +0200 Subject: [PATCH 12/44] Include method declaration in pair_nm_cut.h --- src/EXTRA-PAIR/pair_nm_cut.h | 1 + 1 file changed, 1 insertion(+) diff --git a/src/EXTRA-PAIR/pair_nm_cut.h b/src/EXTRA-PAIR/pair_nm_cut.h index ab91747252..a9a800af23 100644 --- a/src/EXTRA-PAIR/pair_nm_cut.h +++ b/src/EXTRA-PAIR/pair_nm_cut.h @@ -40,6 +40,7 @@ class PairNMCut : public Pair { void write_data(FILE *) override; void write_data_all(FILE *) override; double single(int, int, int, int, double, double, double, double &) override; + void born_matrix(int, int, int, int, double, double, double, double &, double &) override; void *extract(const char *, int &) override; protected: From 8ba61e11a24b94929fe68b22585245d078aa0d84 Mon Sep 17 00:00:00 2001 From: Evangelos Voyiatzis Date: Fri, 24 Feb 2023 12:25:55 +0200 Subject: [PATCH 13/44] Implement born_matrix in pair_nm_cut.cpp --- src/EXTRA-PAIR/pair_nm_cut.cpp | 20 ++++++++++++++++++++ 1 file changed, 20 insertions(+) diff --git a/src/EXTRA-PAIR/pair_nm_cut.cpp b/src/EXTRA-PAIR/pair_nm_cut.cpp index 18b5810abc..3156ec224d 100644 --- a/src/EXTRA-PAIR/pair_nm_cut.cpp +++ b/src/EXTRA-PAIR/pair_nm_cut.cpp @@ -36,6 +36,7 @@ using namespace MathConst; PairNMCut::PairNMCut(LAMMPS *lmp) : Pair(lmp) { + born_matrix_enable = 1; writedata = 1; } @@ -416,6 +417,25 @@ double PairNMCut::single(int /*i*/, int /*j*/, int itype, int jtype, /* ---------------------------------------------------------------------- */ +void PairNMCut::born_matrix(int /*i*/, int /*j*/, int itype, int jtype, double rsq, + double /*factor_coul*/, double factor_lj, double &dupair, + double &du2pair) +{ + double r = sqrt(rsq); + double prefactor = e0nm[itype][jtype]*nm[itype][jtype]; + + double du = prefactor * + (r0m[itype][jtype]/pow(r,mm[itype][jtype]) - r0n[itype][jtype]/pow(r,nn[itype][jtype])) / r; + double du2 = prefactor * + (r0n[itype][jtype]*(nn[itype][jtype] + 1.0) / pow(r,nn[itype][jtype]) - + r0m[itype][jtype]*(mm[itype][jtype] + 1.0) / pow(r,mm[itype][jtype])) / rsq; + + dupair = factor_lj * du; + du2pair = factor_lj * du2; +} + +/* ---------------------------------------------------------------------- */ + void *PairNMCut::extract(const char *str, int &dim) { dim = 2; From d831562e1fb3f45dce34ecf79c5347b1e8fb8ca9 Mon Sep 17 00:00:00 2001 From: Evangelos Voyiatzis Date: Fri, 24 Feb 2023 12:27:53 +0200 Subject: [PATCH 14/44] Fixing typo in equation for fene/nm --- doc/src/bond_fene.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/doc/src/bond_fene.rst b/doc/src/bond_fene.rst index be7775489a..24b3a4e1e2 100644 --- a/doc/src/bond_fene.rst +++ b/doc/src/bond_fene.rst @@ -51,7 +51,7 @@ in the same form as in pair style :doc:`nm/cut `. The bond energy is th .. math:: - E = -0.5 K r_0^2 \ln \left[ 1 - \left(\frac{r}{R_0}\right)^2\right] + \frac{E_0}{(n-m)} \left[ m \left(\frac{r_0}{r}\right)^n - n \left(\frac{r_0}{r}\right)^m \right] + E = -0.5 K R_0^2 \ln \left[ 1 - \left(\frac{r}{R_0}\right)^2\right] + \frac{E_0}{(n-m)} \left[ m \left(\frac{r_0}{r}\right)^n - n \left(\frac{r_0}{r}\right)^m \right] Similar to the *fene* style, the generalized Lennard-Jones is cut off at the potential minimum, :math:`r_0`, to be repulsive only. The following From 22998f43ae085090e345f58f7e316fe4d2e85ef4 Mon Sep 17 00:00:00 2001 From: Evangelos Voyiatzis Date: Tue, 28 Feb 2023 11:59:06 +0200 Subject: [PATCH 15/44] Include method declaration in bond_morse.h --- src/MOLECULE/bond_morse.h | 1 + 1 file changed, 1 insertion(+) diff --git a/src/MOLECULE/bond_morse.h b/src/MOLECULE/bond_morse.h index 5515ea023e..4d0e8e359c 100644 --- a/src/MOLECULE/bond_morse.h +++ b/src/MOLECULE/bond_morse.h @@ -35,6 +35,7 @@ class BondMorse : public Bond { void read_restart(FILE *) override; void write_data(FILE *) override; double single(int, double, int, int, double &) override; + void born_matrix(int, double, int, int, double &, double &) override; void *extract(const char *, int &) override; protected: From 3ab4735aa44189e4276ba99221dc30dda2f5b632 Mon Sep 17 00:00:00 2001 From: Evangelos Voyiatzis Date: Tue, 28 Feb 2023 12:00:31 +0200 Subject: [PATCH 16/44] Implement born_matrix in bond_morse.cpp --- src/MOLECULE/bond_morse.cpp | 17 ++++++++++++++++- 1 file changed, 16 insertions(+), 1 deletion(-) diff --git a/src/MOLECULE/bond_morse.cpp b/src/MOLECULE/bond_morse.cpp index e9555698da..b7020b0441 100644 --- a/src/MOLECULE/bond_morse.cpp +++ b/src/MOLECULE/bond_morse.cpp @@ -30,7 +30,10 @@ using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ -BondMorse::BondMorse(LAMMPS *_lmp) : Bond(_lmp) {} +BondMorse::BondMorse(LAMMPS *_lmp) : Bond(_lmp) +{ + born_matrix_enable = 1; +} /* ---------------------------------------------------------------------- */ @@ -209,6 +212,18 @@ double BondMorse::single(int type, double rsq, int /*i*/, int /*j*/, double &ffo /* ---------------------------------------------------------------------- */ +void BondMorse::born_matrix(int type, double rsq, int /*i*/, int /*j*/, double &du, double &du2) +{ + double r = sqrt(rsq); + double dr = r - r0[type]; + double ralpha = exp(-alpha[type] * dr); + + du = 2.0 * d0[type] * alpha[type] * (1.0 - ralpha) * ralpha; + du2 = -2.0 * d0[type] * alpha[type] * alpha[type] * (1.0 - 2.0 * ralpha) * ralpha; +} + +/* ---------------------------------------------------------------------- */ + void *BondMorse::extract(const char *str, int &dim) { dim = 1; From 7aeccd9a6df6a24d064f505cdea8b8baad6c9240 Mon Sep 17 00:00:00 2001 From: Evangelos Voyiatzis Date: Tue, 28 Feb 2023 17:28:02 +0200 Subject: [PATCH 17/44] Include method declaration in bond_nonlinear.h --- src/EXTRA-MOLECULE/bond_nonlinear.h | 1 + 1 file changed, 1 insertion(+) diff --git a/src/EXTRA-MOLECULE/bond_nonlinear.h b/src/EXTRA-MOLECULE/bond_nonlinear.h index 3023add89d..f092643662 100644 --- a/src/EXTRA-MOLECULE/bond_nonlinear.h +++ b/src/EXTRA-MOLECULE/bond_nonlinear.h @@ -35,6 +35,7 @@ class BondNonlinear : public Bond { void read_restart(FILE *) override; void write_data(FILE *) override; double single(int, double, int, int, double &) override; + void born_matrix(int, double, int, int, double &, double &) override; void *extract(const char *, int &) override; protected: From 3cd881f0b95e63989e8498ca22c78da470a6d5a3 Mon Sep 17 00:00:00 2001 From: Evangelos Voyiatzis Date: Tue, 28 Feb 2023 17:29:50 +0200 Subject: [PATCH 18/44] Implement born_matrix in bond_nonlinear.cpp --- src/EXTRA-MOLECULE/bond_nonlinear.cpp | 20 +++++++++++++++++++- 1 file changed, 19 insertions(+), 1 deletion(-) diff --git a/src/EXTRA-MOLECULE/bond_nonlinear.cpp b/src/EXTRA-MOLECULE/bond_nonlinear.cpp index 873c54e917..a2955b7d2e 100644 --- a/src/EXTRA-MOLECULE/bond_nonlinear.cpp +++ b/src/EXTRA-MOLECULE/bond_nonlinear.cpp @@ -28,7 +28,10 @@ using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ -BondNonlinear::BondNonlinear(LAMMPS *lmp) : Bond(lmp) {} +BondNonlinear::BondNonlinear(LAMMPS *lmp) : Bond(lmp) +{ + born_matrix_enable = 1; +} /* ---------------------------------------------------------------------- */ @@ -207,6 +210,21 @@ double BondNonlinear::single(int type, double rsq, int /*i*/, int /*j*/, /* ---------------------------------------------------------------------- */ +void BondNonlinear::born_matrix(int type, double rsq, int /*i*/, int /*j*/, double &du, double &du2) +{ + double r = sqrt(rsq); + double dr = r - r0[type]; + double drsq = dr * dr; + double lamdasq = lamda[type] * lamda[type]; + double denom = lamdasq - drsq; + double denomsq = denom * denom; + + du = 2.0 * epsilon[type] * lamdasq * dr / denomsq; + du2 = 2.0 * epsilon[type] * lamdasq * (lamdasq + 3.0 * drsq)/ (denomsq * denom); +} + +/* ---------------------------------------------------------------------- */ + void *BondNonlinear::extract(const char *str, int &dim) { dim = 1; From e59d08ee8b61f9d6a5cfe4fd83d2d4049389bdf8 Mon Sep 17 00:00:00 2001 From: Evangelos Voyiatzis Date: Wed, 1 Mar 2023 10:22:07 +0200 Subject: [PATCH 19/44] Include method declaration in pair_lj_class2_coul_cut.h --- src/CLASS2/pair_lj_class2_coul_cut.h | 1 + 1 file changed, 1 insertion(+) diff --git a/src/CLASS2/pair_lj_class2_coul_cut.h b/src/CLASS2/pair_lj_class2_coul_cut.h index ca5d6830f5..c4e9ba2ec9 100644 --- a/src/CLASS2/pair_lj_class2_coul_cut.h +++ b/src/CLASS2/pair_lj_class2_coul_cut.h @@ -40,6 +40,7 @@ class PairLJClass2CoulCut : public Pair { void write_data(FILE *) override; void write_data_all(FILE *) override; double single(int, int, int, int, double, double, double, double &) override; + void born_matrix(int, int, int, int, double, double, double, double &, double &) override; void *extract(const char *, int &) override; protected: From 85f3d6eaef260a47d118f1aa5737e2819116f61c Mon Sep 17 00:00:00 2001 From: Evangelos Voyiatzis Date: Wed, 1 Mar 2023 10:24:22 +0200 Subject: [PATCH 20/44] Implement born_matrix in pair_lj_class2_coul_cut.cpp --- src/CLASS2/pair_lj_class2_coul_cut.cpp | 32 ++++++++++++++++++++++++++ 1 file changed, 32 insertions(+) diff --git a/src/CLASS2/pair_lj_class2_coul_cut.cpp b/src/CLASS2/pair_lj_class2_coul_cut.cpp index d05eb9acae..3f66f1550f 100644 --- a/src/CLASS2/pair_lj_class2_coul_cut.cpp +++ b/src/CLASS2/pair_lj_class2_coul_cut.cpp @@ -32,6 +32,7 @@ using namespace MathConst; PairLJClass2CoulCut::PairLJClass2CoulCut(LAMMPS *lmp) : Pair(lmp) { + born_matrix_enable = 1; writedata = 1; centroidstressflag = CENTROID_SAME; } @@ -470,6 +471,37 @@ double PairLJClass2CoulCut::single(int i, int j, int itype, int jtype, double rs /* ---------------------------------------------------------------------- */ +void PairLJClass2CoulCut::born_matrix(int i, int j, int itype, int jtype, double rsq, + double factor_coul, double factor_lj, double &dupair, + double &du2pair) +{ + double rinv, r2inv, r3inv, r7inv, r8inv; + double du_lj, du2_lj, du_coul, du2_coul; + + double *q = atom->q; + double qqrd2e = force->qqrd2e; + + r2inv = 1.0 / rsq; + rinv = sqrt(r2inv); + r3inv = r2inv * rinv; + r7inv = r3inv * r3inv * rinv; + r8inv = r7inv * rinv; + + // Reminder: lj1[i][j] = 18.0 * epsilon[i][j] * pow(sigma[i][j], 9.0); + // Reminder: lj2[i][j] = 18.0 * epsilon[i][j] * pow(sigma[i][j], 6.0); + du_lj = r7inv * (lj2[itype][jtype] - lj1[itype][jtype] * r3inv); + du2_lj = r8inv * (10 * lj1[itype][jtype] * r3inv - 7 * lj2[itype][jtype]); + + // Reminder: qqrd2e converts q^2/r to energy w/ dielectric constant + du_coul = -qqrd2e * q[i] * q[j] * r2inv; + du2_coul = 2.0 * qqrd2e * q[i] * q[j] * r3inv; + + dupair = factor_lj * du_lj + factor_coul * du_coul; + du2pair = factor_lj * du2_lj + factor_coul * du2_coul; +} + +/* ---------------------------------------------------------------------- */ + void *PairLJClass2CoulCut::extract(const char *str, int &dim) { dim = 2; From e0cc7aad97325d4bd11dc39242289121eeb5e666 Mon Sep 17 00:00:00 2001 From: Evangelos Voyiatzis Date: Wed, 1 Mar 2023 12:36:35 +0200 Subject: [PATCH 21/44] Include method declaration in pair_buck_coul_cut.h --- src/pair_buck_coul_cut.h | 1 + 1 file changed, 1 insertion(+) diff --git a/src/pair_buck_coul_cut.h b/src/pair_buck_coul_cut.h index b5f19def38..3b13cb46b3 100644 --- a/src/pair_buck_coul_cut.h +++ b/src/pair_buck_coul_cut.h @@ -40,6 +40,7 @@ class PairBuckCoulCut : public Pair { void write_data(FILE *) override; void write_data_all(FILE *) override; double single(int, int, int, int, double, double, double, double &) override; + void born_matrix(int, int, int, int, double, double, double, double &, double &) override; void *extract(const char *, int &) override; protected: From 45009c8c66d6bf183b5be870a4d0d8a8e7d069c4 Mon Sep 17 00:00:00 2001 From: Evangelos Voyiatzis Date: Wed, 1 Mar 2023 12:38:23 +0200 Subject: [PATCH 22/44] Implement born_matrix in pair_buck_coul_cut.cpp --- src/pair_buck_coul_cut.cpp | 38 ++++++++++++++++++++++++++++++++++++++ 1 file changed, 38 insertions(+) diff --git a/src/pair_buck_coul_cut.cpp b/src/pair_buck_coul_cut.cpp index 4f85ccd430..369b77474f 100644 --- a/src/pair_buck_coul_cut.cpp +++ b/src/pair_buck_coul_cut.cpp @@ -36,6 +36,7 @@ using namespace MathConst; PairBuckCoulCut::PairBuckCoulCut(LAMMPS *lmp) : Pair(lmp) { + born_matrix_enable = 1; writedata = 1; } @@ -475,6 +476,43 @@ double PairBuckCoulCut::single(int i, int j, int itype, int jtype, double rsq, d /* ---------------------------------------------------------------------- */ +void PairBuckCoulCut::born_matrix(int i, int j, int itype, int jtype, double rsq, + double factor_coul, double factor_lj, double &dupair, + double &du2pair) +{ + double rinv, r2inv, r3inv, r6inv, r7inv, r8inv, r, rexp; + double du_lj, du2_lj, du_coul, du2_coul; + + double *q = atom->q; + double qqrd2e = force->qqrd2e; + + r = sqrt(rsq); + rexp = exp(-r*rhoinv[itype][jtype]); + + r2inv = 1.0 / rsq; + rinv = sqrt(r2inv); + r3inv = r2inv * rinv; + r6inv = r2inv * r2inv * r2inv; + r7inv = r6inv * rinv; + r8inv = r6inv * r2inv; + + // Reminder: buck1[itype][jtype] = a[itype][jtype]/rho[itype][jtype]; + // Reminder: buck2[itype][jtype] = 6.0*c[itype][jtype]; + + du_lj = buck2[itype][jtype] * r7inv - buck1[itype][jtype] * rexp; + du2_lj = (buck1[itype][jtype] / rho[itype][jtype]) * rexp - 7 * buck2[itype][jtype] * r8inv; + + // Reminder: qqrd2e converts q^2/r to energy w/ dielectric constant + + du_coul = -qqrd2e * q[i] * q[j] * r2inv; + du2_coul = 2.0 * qqrd2e * q[i] * q[j] * r3inv; + + dupair = factor_lj * du_lj + factor_coul * du_coul; + du2pair = factor_lj * du2_lj + factor_coul * du2_coul; +} + +/* ---------------------------------------------------------------------- */ + void *PairBuckCoulCut::extract(const char *str, int &dim) { dim = 2; From 060976bb262a559cb7d311e819e101985ea0154e Mon Sep 17 00:00:00 2001 From: Evangelos Voyiatzis Date: Wed, 1 Mar 2023 18:29:56 +0200 Subject: [PATCH 23/44] Include method declaration in pair_coul_cut.h --- src/pair_coul_cut.h | 1 + 1 file changed, 1 insertion(+) diff --git a/src/pair_coul_cut.h b/src/pair_coul_cut.h index dc3a3df64f..0890a7da33 100644 --- a/src/pair_coul_cut.h +++ b/src/pair_coul_cut.h @@ -40,6 +40,7 @@ class PairCoulCut : public Pair { void write_data(FILE *) override; void write_data_all(FILE *) override; double single(int, int, int, int, double, double, double, double &) override; + void born_matrix(int, int, int, int, double, double, double, double &, double &) override; void *extract(const char *, int &) override; protected: From b8922ffe07451907179321c64879e4c6ef249326 Mon Sep 17 00:00:00 2001 From: Evangelos Voyiatzis Date: Wed, 1 Mar 2023 18:30:51 +0200 Subject: [PATCH 24/44] Include method declaration in pair_coul_debye.h --- src/pair_coul_debye.h | 1 + 1 file changed, 1 insertion(+) diff --git a/src/pair_coul_debye.h b/src/pair_coul_debye.h index 0f28efb46a..1d8b5760fa 100644 --- a/src/pair_coul_debye.h +++ b/src/pair_coul_debye.h @@ -32,6 +32,7 @@ class PairCoulDebye : public PairCoulCut { void write_restart_settings(FILE *) override; void read_restart_settings(FILE *) override; double single(int, int, int, int, double, double, double, double &) override; + void born_matrix(int, int, int, int, double, double, double, double &, double &) override; protected: double kappa; From fa57857cc0d67744847166a3c572454ff1755ac7 Mon Sep 17 00:00:00 2001 From: Evangelos Voyiatzis Date: Wed, 1 Mar 2023 18:32:11 +0200 Subject: [PATCH 25/44] Implement born_matrix in pair_coul_cut.cpp --- src/pair_coul_cut.cpp | 26 ++++++++++++++++++++++++++ 1 file changed, 26 insertions(+) diff --git a/src/pair_coul_cut.cpp b/src/pair_coul_cut.cpp index 9246e535fe..f0a749baa8 100644 --- a/src/pair_coul_cut.cpp +++ b/src/pair_coul_cut.cpp @@ -30,6 +30,7 @@ using namespace LAMMPS_NS; PairCoulCut::PairCoulCut(LAMMPS *lmp) : Pair(lmp) { + born_matrix_enable = 1; writedata = 1; } @@ -329,6 +330,31 @@ double PairCoulCut::single(int i, int j, int /*itype*/, int /*jtype*/, double rs /* ---------------------------------------------------------------------- */ +void PairCoulCut::born_matrix(int i, int j, int /*itype*/, int /*jtype*/, double rsq, + double factor_coul, double /*factor_lj*/, double &dupair, + double &du2pair) +{ + double rinv, r2inv, r3inv; + double du_coul, du2_coul; + + double *q = atom->q; + double qqrd2e = force->qqrd2e; + + r2inv = 1.0 / rsq; + rinv = sqrt(r2inv); + r3inv = r2inv * rinv; + + // Reminder: qqrd2e converts q^2/r to energy w/ dielectric constant + + du_coul = -qqrd2e * q[i] * q[j] * r2inv; + du2_coul = 2.0 * qqrd2e * q[i] * q[j] * r3inv; + + dupair = factor_coul * du_coul; + du2pair = factor_coul * du2_coul; +} + +/* ---------------------------------------------------------------------- */ + void *PairCoulCut::extract(const char *str, int &dim) { dim = 2; From 35a9771e235123c8be6124816d9377b1da3bf56b Mon Sep 17 00:00:00 2001 From: Evangelos Voyiatzis Date: Wed, 1 Mar 2023 18:33:37 +0200 Subject: [PATCH 26/44] Implement born_matrix in pair_coul_debye.cpp --- src/pair_coul_debye.cpp | 31 ++++++++++++++++++++++++++++++- 1 file changed, 30 insertions(+), 1 deletion(-) diff --git a/src/pair_coul_debye.cpp b/src/pair_coul_debye.cpp index 0f375f6e00..285b742074 100644 --- a/src/pair_coul_debye.cpp +++ b/src/pair_coul_debye.cpp @@ -26,7 +26,10 @@ using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ -PairCoulDebye::PairCoulDebye(LAMMPS *lmp) : PairCoulCut(lmp) {} +PairCoulDebye::PairCoulDebye(LAMMPS *lmp) : PairCoulCut(lmp) +{ + born_matrix_enable = 1; +} /* ---------------------------------------------------------------------- */ @@ -177,3 +180,29 @@ double PairCoulDebye::single(int i, int j, int /*itype*/, int /*jtype*/, phicoul = force->qqrd2e * atom->q[i]*atom->q[j] * rinv * screening; return factor_coul*phicoul; } + +/* ---------------------------------------------------------------------- */ + +void PairCoulDebye::born_matrix(int i, int j, int /*itype*/, int /*jtype*/, double rsq, + double factor_coul, double /*factor_lj*/, double &dupair, + double &du2pair) +{ + double r, rinv, r2inv, r3inv, screening; + double du_coul, du2_coul; + + double *q = atom->q; + double qqrd2e = force->qqrd2e; + + r = sqrt(rsq); + r2inv = 1.0 / rsq; + rinv = sqrt(r2inv); + r3inv = r2inv * rinv; + screening = exp(-kappa*r); + + // Reminder: qqrd2e converts q^2/r to energy w/ dielectric constant + du_coul = -qqrd2e * q[i] * q[j] * r2inv * (1 + kappa * r) * screening; + du2_coul = qqrd2e * q[i] * q[j] * r3inv * (2 + 2 * kappa * r + kappa * kappa * rsq) * screening; + + dupair = factor_coul * du_coul; + du2pair = factor_coul * du2_coul; +} From 4a8aaf9f46dd31bd54b468fdb445cb0b9d38ceed Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Thu, 2 Mar 2023 14:52:01 -0600 Subject: [PATCH 27/44] Added the missing factor 4\pi in epsilon0e2q to other units --- src/DIELECTRIC/fix_polarize_bem_gmres.cpp | 8 ++++---- src/DIELECTRIC/fix_polarize_bem_icc.cpp | 8 ++++---- 2 files changed, 8 insertions(+), 8 deletions(-) diff --git a/src/DIELECTRIC/fix_polarize_bem_gmres.cpp b/src/DIELECTRIC/fix_polarize_bem_gmres.cpp index e31337d0fd..14a645bb30 100644 --- a/src/DIELECTRIC/fix_polarize_bem_gmres.cpp +++ b/src/DIELECTRIC/fix_polarize_bem_gmres.cpp @@ -311,13 +311,13 @@ void FixPolarizeBEMGMRES::setup(int /*vflag*/) epsilon0e2q = 1.0; if (strcmp(update->unit_style, "real") == 0) - epsilon0e2q = 0.000240263377163643; + epsilon0e2q = 0.000240263377163643 * (4 * MY_PI); else if (strcmp(update->unit_style, "metal") == 0) - epsilon0e2q = 0.00553386738300813; + epsilon0e2q = 0.00553386738300813 * (4 * MY_PI); else if (strcmp(update->unit_style, "si") == 0) - epsilon0e2q = 8.854187812813e-12; + epsilon0e2q = 8.854187812813e-12 * (4 * MY_PI); else if (strcmp(update->unit_style, "nano") == 0) - epsilon0e2q = 0.000345866711328125; + epsilon0e2q = 0.000345866711328125 * (4 * MY_PI); else if (strcmp(update->unit_style, "lj") != 0) error->all(FLERR, "Only unit styles 'lj', 'real', 'metal', 'si' and 'nano' are supported"); diff --git a/src/DIELECTRIC/fix_polarize_bem_icc.cpp b/src/DIELECTRIC/fix_polarize_bem_icc.cpp index 0d503d87a7..177332546a 100644 --- a/src/DIELECTRIC/fix_polarize_bem_icc.cpp +++ b/src/DIELECTRIC/fix_polarize_bem_icc.cpp @@ -214,13 +214,13 @@ void FixPolarizeBEMICC::setup(int /*vflag*/) epsilon0e2q = 1.0; if (strcmp(update->unit_style, "real") == 0) - epsilon0e2q = 0.000240263377163643; + epsilon0e2q = 0.000240263377163643 * (4 * MY_PI); else if (strcmp(update->unit_style, "metal") == 0) - epsilon0e2q = 0.00553386738300813; + epsilon0e2q = 0.00553386738300813 * (4 * MY_PI); else if (strcmp(update->unit_style, "si") == 0) - epsilon0e2q = 8.854187812813e-12; + epsilon0e2q = 8.854187812813e-12 * (4 * MY_PI); else if (strcmp(update->unit_style, "nano") == 0) - epsilon0e2q = 0.000345866711328125; + epsilon0e2q = 0.000345866711328125 * (4 * MY_PI); else if (strcmp(update->unit_style, "lj") != 0) error->all(FLERR, "Only unit styles 'lj', 'real', 'metal', 'si' and 'nano' are supported"); From b08fe855a1820ff4bf7de78076169c0df890ccff Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Thu, 2 Mar 2023 15:12:59 -0600 Subject: [PATCH 28/44] Increased the default max iterations to 50, put a note on setting the local epsilon for charged interface particles to be the mean dielectric value --- doc/src/fix_polarize.rst | 9 +++++---- examples/PACKAGES/dielectric/in.confined | 4 ++-- src/DIELECTRIC/fix_polarize_bem_gmres.cpp | 2 +- src/DIELECTRIC/fix_polarize_bem_icc.cpp | 2 +- 4 files changed, 9 insertions(+), 8 deletions(-) diff --git a/doc/src/fix_polarize.rst b/doc/src/fix_polarize.rst index 6a997aa7ea..1101fb65ae 100644 --- a/doc/src/fix_polarize.rst +++ b/doc/src/fix_polarize.rst @@ -31,7 +31,7 @@ Examples fix 2 interface polarize/bem/gmres 5 0.0001 fix 1 interface polarize/bem/icc 1 0.0001 - fix 3 interface polarize/functional 1 0.001 + fix 3 interface polarize/functional 1 0.0001 Used in input scripts: @@ -69,8 +69,9 @@ along the normal vector is then 78 - 4 = 74, the mean dielectric value is (78 + 4) / 2 = 41. Each boundary element also has its area and the local mean curvature, which is used by these fixes for computing a correction term in the local electric field. To model charged -interfaces, the interface particle will have a non-zero charge value, -coming from its area and surface charge density. +interfaces, an interface particle will have a non-zero charge value, +coming from its area and surface charge density, and its local dielectric +constant set to the mean dielectric value. For non-interface particles such as atoms and charged particles, the interface normal vectors, element area, and dielectric mismatch are @@ -223,7 +224,7 @@ Related commands Default """"""" -*iter_max* = 20 +*iter_max* = 50 *kspace* = yes diff --git a/examples/PACKAGES/dielectric/in.confined b/examples/PACKAGES/dielectric/in.confined index 0f9dab7bba..314409fc17 100644 --- a/examples/PACKAGES/dielectric/in.confined +++ b/examples/PACKAGES/dielectric/in.confined @@ -67,10 +67,10 @@ if "${method} == gmres" then & "fix 3 interface polarize/bem/gmres 1 1.0e-4" & "fix_modify 3 itr_max 50 dielectrics ${ed} ${em} ${epsilon} ${area} NULL" & elif "${method} == icc"& - "fix 3 interface polarize/bem/icc 1 1.0e-4 itr_max 50" & + "fix 3 interface polarize/bem/icc 1 1.0e-4" & "fix_modify 3 itr_max 50 dielectrics ${ed} ${em} ${epsilon} ${area} NULL" & elif "${method} == dof" & - "fix 3 interface polarize/functional 1 0.001" & + "fix 3 interface polarize/functional 1 0.0001" & "fix_modify 3 dielectrics ${ed} ${em} ${epsilon} ${area} NULL" & else & "print 'Unsupported polarization solver' " diff --git a/src/DIELECTRIC/fix_polarize_bem_gmres.cpp b/src/DIELECTRIC/fix_polarize_bem_gmres.cpp index 14a645bb30..dafe4dc8e0 100644 --- a/src/DIELECTRIC/fix_polarize_bem_gmres.cpp +++ b/src/DIELECTRIC/fix_polarize_bem_gmres.cpp @@ -81,7 +81,7 @@ FixPolarizeBEMGMRES::FixPolarizeBEMGMRES(LAMMPS *_lmp, int narg, char **arg) : double tol = utils::numeric(FLERR, arg[4], false, lmp); tol_abs = tol_rel = tol; - itr_max = 20; + itr_max = 50; mr = 0; randomized = 0; ave_charge = 0; diff --git a/src/DIELECTRIC/fix_polarize_bem_icc.cpp b/src/DIELECTRIC/fix_polarize_bem_icc.cpp index 177332546a..034ada48ab 100644 --- a/src/DIELECTRIC/fix_polarize_bem_icc.cpp +++ b/src/DIELECTRIC/fix_polarize_bem_icc.cpp @@ -67,7 +67,7 @@ FixPolarizeBEMICC::FixPolarizeBEMICC(LAMMPS *_lmp, int narg, char **arg) : Fix(_ double tol = utils::numeric(FLERR, arg[4], false, lmp); tol_abs = tol_rel = tol; - itr_max = 20; + itr_max = 50; omega = 0.7; randomized = 0; ave_charge = 0; From c4f095f9df18cd784f40319463e438b495a5dca3 Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Thu, 2 Mar 2023 15:17:32 -0600 Subject: [PATCH 29/44] Updated the doc page of fix polarize to note that polarize/functional not supporting charged interfaces yet --- doc/src/fix_polarize.rst | 2 ++ 1 file changed, 2 insertions(+) diff --git a/doc/src/fix_polarize.rst b/doc/src/fix_polarize.rst index 1101fb65ae..dd8a0c7d75 100644 --- a/doc/src/fix_polarize.rst +++ b/doc/src/fix_polarize.rst @@ -212,6 +212,8 @@ Note that the *polarize/bem/gmres* and *polarize/bem/icc* fixes only support :doc:`units ` *lj*, *real*, *metal*, *si* and *nano* at the moment. +Note that *polarize/functional* does not yet support charged interfaces. + Related commands """""""""""""""" From 37f22c8627b83648eb116e19b52f34202801cc83 Mon Sep 17 00:00:00 2001 From: "W. Michael Brown" Date: Sun, 5 Mar 2023 21:03:12 -0800 Subject: [PATCH 30/44] Misc Improvements to GPU Package - Optimizations for molecular systems - Improved kernel performance and greater CPU overlap - Reduced GPU to CPU communications for discrete devices - Switch classic Intel makefiles to use LLVM-based compilers - Prefetch optimizations supported for OpenCL - Optimized data repack for quaternions --- doc/src/package.rst | 2 +- lib/gpu/Makefile.oneapi | 7 +- lib/gpu/Makefile.oneapi_prof | 28 +++++++ lib/gpu/README | 1 + lib/gpu/geryon/nvd_device.h | 2 +- lib/gpu/lal_amoeba.cu | 54 +++++++------- lib/gpu/lal_answer.cpp | 53 ++++++-------- lib/gpu/lal_atom.cpp | 12 ++- lib/gpu/lal_atom.cu | 2 +- lib/gpu/lal_atom.h | 74 +++++++++++-------- lib/gpu/lal_base_amoeba.cpp | 14 ++-- lib/gpu/lal_base_dipole.cpp | 6 +- lib/gpu/lal_base_ellipsoid.cpp | 12 +-- lib/gpu/lal_base_ellipsoid.h | 5 +- lib/gpu/lal_beck.cu | 10 ++- lib/gpu/lal_born.cu | 10 ++- lib/gpu/lal_born_coul_long.cu | 10 ++- lib/gpu/lal_born_coul_long_cs.cu | 10 ++- lib/gpu/lal_born_coul_wolf.cu | 10 ++- lib/gpu/lal_born_coul_wolf_cs.cu | 10 ++- lib/gpu/lal_buck.cu | 10 ++- lib/gpu/lal_buck_coul.cu | 10 ++- lib/gpu/lal_buck_coul_long.cu | 10 ++- lib/gpu/lal_charmm.cu | 10 ++- lib/gpu/lal_charmm_long.cu | 10 ++- lib/gpu/lal_colloid.cu | 10 ++- lib/gpu/lal_coul.cu | 10 ++- lib/gpu/lal_coul_debye.cu | 10 ++- lib/gpu/lal_coul_dsf.cu | 10 ++- lib/gpu/lal_coul_long.cu | 10 ++- lib/gpu/lal_coul_long_cs.cu | 10 ++- lib/gpu/lal_device.cpp | 23 +++++- lib/gpu/lal_device.cu | 1 + lib/gpu/lal_dipole_lj.cu | 18 +++-- lib/gpu/lal_dipole_lj_sf.cu | 18 +++-- lib/gpu/lal_dipole_long_lj.cu | 18 +++-- lib/gpu/lal_dpd.cu | 10 ++- lib/gpu/lal_eam.cu | 12 ++- lib/gpu/lal_ellipsoid_extra.h | 4 +- lib/gpu/lal_gauss.cu | 10 ++- lib/gpu/lal_gayberne.cu | 8 +- lib/gpu/lal_gayberne_ext.cpp | 23 +++--- lib/gpu/lal_gayberne_lj.cu | 15 ++-- lib/gpu/lal_hippo.cu | 64 ++++++++-------- lib/gpu/lal_lj.cu | 10 ++- lib/gpu/lal_lj96.cu | 10 ++- lib/gpu/lal_lj_class2_long.cu | 10 ++- lib/gpu/lal_lj_coul.cu | 10 ++- lib/gpu/lal_lj_coul_debye.cu | 10 ++- lib/gpu/lal_lj_coul_long.cu | 10 ++- lib/gpu/lal_lj_coul_msm.cu | 10 ++- lib/gpu/lal_lj_cubic.cu | 10 ++- lib/gpu/lal_lj_dsf.cu | 10 ++- lib/gpu/lal_lj_expand.cu | 10 ++- lib/gpu/lal_lj_expand_coul_long.cu | 10 ++- lib/gpu/lal_lj_gromacs.cu | 10 ++- lib/gpu/lal_lj_smooth.cu | 18 +++-- lib/gpu/lal_lj_spica.cu | 10 ++- lib/gpu/lal_lj_spica_long.cu | 10 ++- lib/gpu/lal_lj_tip4p_long.cu | 42 ++++++----- lib/gpu/lal_mie.cu | 10 ++- lib/gpu/lal_morse.cu | 10 ++- lib/gpu/lal_neighbor_gpu.cu | 79 ++++++++++++++++---- lib/gpu/lal_pppm.cu | 4 +- lib/gpu/lal_pre_cuda_hip.h | 1 + lib/gpu/lal_pre_ocl_config.h | 18 ++--- lib/gpu/lal_precision.h | 24 ++++++ lib/gpu/lal_preprocessor.h | 68 ++++++++++++++++- lib/gpu/lal_re_squared.cu | 8 +- lib/gpu/lal_re_squared_ext.cpp | 23 +++--- lib/gpu/lal_re_squared_lj.cu | 24 +++--- lib/gpu/lal_soft.cu | 10 ++- lib/gpu/lal_sw.cu | 22 +++--- lib/gpu/lal_table.cu | 40 ++++++---- lib/gpu/lal_tersoff.cu | 22 +++--- lib/gpu/lal_tersoff_mod.cu | 22 +++--- lib/gpu/lal_tersoff_zbl.cu | 22 +++--- lib/gpu/lal_ufm.cu | 10 ++- lib/gpu/lal_vashishta.cu | 24 +++--- lib/gpu/lal_yukawa.cu | 10 ++- lib/gpu/lal_yukawa_colloid.cu | 10 ++- lib/gpu/lal_zbl.cu | 10 ++- src/GPU/fix_gpu.cpp | 14 ++++ src/GPU/fix_nve_asphere_gpu.cpp | 14 +--- src/GPU/pair_amoeba_gpu.cpp | 9 +++ src/GPU/pair_amoeba_gpu.h | 1 + src/GPU/pair_beck_gpu.cpp | 2 + src/GPU/pair_born_coul_long_cs_gpu.cpp | 2 + src/GPU/pair_born_coul_long_gpu.cpp | 2 + src/GPU/pair_born_coul_wolf_cs_gpu.cpp | 2 + src/GPU/pair_born_coul_wolf_gpu.cpp | 2 + src/GPU/pair_born_gpu.cpp | 2 + src/GPU/pair_buck_coul_cut_gpu.cpp | 2 + src/GPU/pair_buck_coul_long_gpu.cpp | 2 + src/GPU/pair_buck_gpu.cpp | 2 + src/GPU/pair_colloid_gpu.cpp | 2 + src/GPU/pair_coul_cut_gpu.cpp | 2 + src/GPU/pair_coul_debye_gpu.cpp | 2 + src/GPU/pair_coul_dsf_gpu.cpp | 2 + src/GPU/pair_coul_long_cs_gpu.cpp | 2 + src/GPU/pair_coul_long_gpu.cpp | 2 + src/GPU/pair_dpd_gpu.cpp | 2 + src/GPU/pair_dpd_tstat_gpu.cpp | 2 + src/GPU/pair_eam_alloy_gpu.cpp | 2 + src/GPU/pair_eam_fs_gpu.cpp | 2 + src/GPU/pair_eam_gpu.cpp | 2 + src/GPU/pair_gauss_gpu.cpp | 2 + src/GPU/pair_gayberne_gpu.cpp | 85 +++++++++++----------- src/GPU/pair_gayberne_gpu.h | 2 - src/GPU/pair_hippo_gpu.cpp | 9 +++ src/GPU/pair_hippo_gpu.h | 1 + src/GPU/pair_lj96_cut_gpu.cpp | 2 + src/GPU/pair_lj_charmm_coul_charmm_gpu.cpp | 2 + src/GPU/pair_lj_charmm_coul_long_gpu.cpp | 2 + src/GPU/pair_lj_class2_coul_long_gpu.cpp | 2 + src/GPU/pair_lj_class2_gpu.cpp | 2 + src/GPU/pair_lj_cubic_gpu.cpp | 2 + src/GPU/pair_lj_cut_coul_cut_gpu.cpp | 2 + src/GPU/pair_lj_cut_coul_debye_gpu.cpp | 2 + src/GPU/pair_lj_cut_coul_dsf_gpu.cpp | 2 + src/GPU/pair_lj_cut_coul_long_gpu.cpp | 2 + src/GPU/pair_lj_cut_coul_msm_gpu.cpp | 2 + src/GPU/pair_lj_cut_dipole_cut_gpu.cpp | 2 + src/GPU/pair_lj_cut_dipole_long_gpu.cpp | 2 + src/GPU/pair_lj_cut_gpu.cpp | 2 + src/GPU/pair_lj_cut_tip4p_long_gpu.cpp | 2 + src/GPU/pair_lj_expand_coul_long_gpu.cpp | 2 + src/GPU/pair_lj_expand_gpu.cpp | 2 + src/GPU/pair_lj_gromacs_gpu.cpp | 2 + src/GPU/pair_lj_sf_dipole_sf_gpu.cpp | 2 + src/GPU/pair_lj_smooth_gpu.cpp | 2 + src/GPU/pair_lj_spica_coul_long_gpu.cpp | 2 + src/GPU/pair_lj_spica_gpu.cpp | 2 + src/GPU/pair_mie_cut_gpu.cpp | 2 + src/GPU/pair_morse_gpu.cpp | 2 + src/GPU/pair_resquared_gpu.cpp | 79 ++++++++++---------- src/GPU/pair_resquared_gpu.h | 2 - src/GPU/pair_soft_gpu.cpp | 2 + src/GPU/pair_sw_gpu.cpp | 2 + src/GPU/pair_table_gpu.cpp | 2 + src/GPU/pair_tersoff_gpu.cpp | 2 + src/GPU/pair_tersoff_mod_gpu.cpp | 2 + src/GPU/pair_tersoff_zbl_gpu.cpp | 2 + src/GPU/pair_ufm_gpu.cpp | 2 + src/GPU/pair_vashishta_gpu.cpp | 2 + src/GPU/pair_yukawa_colloid_gpu.cpp | 2 + src/GPU/pair_yukawa_gpu.cpp | 2 + src/GPU/pair_zbl_gpu.cpp | 2 + src/MAKE/OPTIONS/Makefile.oneapi | 10 +-- src/neighbor.cpp | 21 ++++++ src/neighbor.h | 6 ++ 151 files changed, 1085 insertions(+), 617 deletions(-) create mode 100644 lib/gpu/Makefile.oneapi_prof diff --git a/doc/src/package.rst b/doc/src/package.rst index 0ced387539..76bf20a97f 100644 --- a/doc/src/package.rst +++ b/doc/src/package.rst @@ -319,7 +319,7 @@ CONFIG_ID, SIMD_SIZE, MEM_THREADS, SHUFFLE_AVAIL, FAST_MATH, THREADS_PER_ATOM, THREADS_PER_CHARGE, THREADS_PER_THREE, BLOCK_PAIR, BLOCK_BIO_PAIR, BLOCK_ELLIPSE, PPPM_BLOCK_1D, BLOCK_NBOR_BUILD, BLOCK_CELL_2D, BLOCK_CELL_ID, MAX_SHARED_TYPES, MAX_BIO_SHARED_TYPES, -PPPM_MAX_SPLINE. +PPPM_MAX_SPLINE, NBOR_PREFETCH. CONFIG_ID can be 0. SHUFFLE_AVAIL in {0,1} indicates that inline-PTX (NVIDIA) or OpenCL extensions (Intel) should be used for horizontal diff --git a/lib/gpu/Makefile.oneapi b/lib/gpu/Makefile.oneapi index 9d11a0c4b0..32800676aa 100644 --- a/lib/gpu/Makefile.oneapi +++ b/lib/gpu/Makefile.oneapi @@ -12,13 +12,12 @@ EXTRAMAKE = Makefile.lammps.opencl LMP_INC = -DLAMMPS_SMALLBIG OCL_INC = -I$(ONEAPI_ROOT)/compiler/latest/linux/include/sycl/ -CPP_OPT = -xHost -O2 -qopenmp -qopenmp-simd -fp-model fast=2 -no-prec-div \ - -qoverride-limits -OCL_CPP = mpiicpc -std=c++11 -diag-disable=10441 -DMPICH_IGNORE_CXX_SEEK \ +CPP_OPT = -xHost -O2 -qopenmp -qopenmp-simd -ffast-math -freciprocal-math +OCL_CPP = mpiicpc -cxx=icpx -std=c++11 -DMPICH_IGNORE_CXX_SEEK \ $(LMP_INC) $(OCL_INC) $(CPP_OPT) OCL_LINK = -L$(ONEAPI_ROOT)/compiler/latest/linux/lib -lOpenCL OCL_PREC = -D_SINGLE_DOUBLE -OCL_TUNE = -DMPI_GERYON -DGERYON_NUMA_FISSION -DUCL_NO_EXIT +OCL_TUNE = -DMPI_GERYON -DCUDA_PROXY -DGERYON_NUMA_FISSION -DUCL_NO_EXIT -DGERYON_NO_OCL_MARKERS BIN_DIR = ./ OBJ_DIR = ./ diff --git a/lib/gpu/Makefile.oneapi_prof b/lib/gpu/Makefile.oneapi_prof new file mode 100644 index 0000000000..1e21597373 --- /dev/null +++ b/lib/gpu/Makefile.oneapi_prof @@ -0,0 +1,28 @@ +# /* ---------------------------------------------------------------------- +# Linux Makefile for Intel oneAPI - Mixed precision (with timing enabled) +# ------------------------------------------------------------------------- */ + +# which file will be copied to Makefile.lammps + +EXTRAMAKE = Makefile.lammps.opencl + +# this setting should match LAMMPS Makefile +# one of LAMMPS_SMALLBIG (default), LAMMPS_BIGBIG and LAMMPS_SMALLSMALL + +LMP_INC = -DLAMMPS_SMALLBIG + +OCL_INC = -I$(ONEAPI_ROOT)/compiler/latest/linux/include/sycl/ +CPP_OPT = -xHost -O2 -qopenmp -qopenmp-simd -ffast-math -freciprocal-math +OCL_CPP = mpiicpc -cxx=icpx -std=c++11 -DMPICH_IGNORE_CXX_SEEK \ + $(LMP_INC) $(OCL_INC) $(CPP_OPT) +OCL_LINK = -L$(ONEAPI_ROOT)/compiler/latest/linux/lib -lOpenCL +OCL_PREC = -D_SINGLE_DOUBLE +OCL_TUNE = -DMPI_GERYON -DCUDA_PROXY -DGERYON_NUMA_FISSION -DUCL_NO_EXIT + +BIN_DIR = ./ +OBJ_DIR = ./ +LIB_DIR = ./ +AR = ar +BSH = /bin/sh + +include Opencl.makefile diff --git a/lib/gpu/README b/lib/gpu/README index 51b21960ae..b720aa65cb 100644 --- a/lib/gpu/README +++ b/lib/gpu/README @@ -266,6 +266,7 @@ LAL_SERIALIZE_INIT Force serialization of initialization and compilation for multiple MPI tasks sharing the same accelerator. Some accelerator API implementations have had issues with temporary file conflicts in the past. +LAL_DISABLE_PREFETCH Disable prefetch in kernels GERYON_FORCE_SHARED_MAIN_MEM_ON Should only be used for builds where the accelerator is guaranteed to share physical main memory with the host (e.g. integrated diff --git a/lib/gpu/geryon/nvd_device.h b/lib/gpu/geryon/nvd_device.h index 1b2e5b8c77..e63a1f56b2 100644 --- a/lib/gpu/geryon/nvd_device.h +++ b/lib/gpu/geryon/nvd_device.h @@ -429,7 +429,7 @@ void UCL_Device::clear() { CU_SAFE_CALL_NS(cuCtxSetCurrent(_old_context)); CU_SAFE_CALL_NS(cuDevicePrimaryCtxRelease(_cu_device)); #else - cuCtxDestroy(_context)); + cuCtxDestroy(_context); #endif } _device=-1; diff --git a/lib/gpu/lal_amoeba.cu b/lib/gpu/lal_amoeba.cu index f572d3ebd0..82a42cff6c 100644 --- a/lib/gpu/lal_amoeba.cu +++ b/lib/gpu/lal_amoeba.cu @@ -113,7 +113,7 @@ _texture( q_tex,int2); dufld[5]=red_acc[5][tid]; \ } \ if (offset==0 && ii1) \ simd_reduce_add3(t_per_atom, f.x, f.y, f.z); \ if (offset==0 && ii int AnswerT::bytes_per_atom() const { - int bytes=11*sizeof(acctyp); + int bytes=10*sizeof(acctyp); if (_rot) - bytes+=4*sizeof(acctyp); + bytes+=3*sizeof(acctyp); if (_charge) bytes+=sizeof(acctyp); return bytes; @@ -42,9 +42,9 @@ bool AnswerT::alloc(const int inum) { bool success=true; - _ans_fields=4; + _ans_fields=3; if (_rot) - _ans_fields+=4; + _ans_fields+=3; // --------------------------- Device allocations success=success && (engv.alloc(_ev_fields*_max_local,*dev,UCL_READ_ONLY, @@ -134,11 +134,11 @@ void AnswerT::clear() { template double AnswerT::host_memory_usage() const { - int atom_bytes=4; + int atom_bytes=3; if (_charge) atom_bytes+=1; if (_rot) - atom_bytes+=4; + atom_bytes+=3; int ans_bytes=atom_bytes+_ev_fields; return ans_bytes*(_max_local)*sizeof(acctyp)+ sizeof(Answer); @@ -169,9 +169,9 @@ void AnswerT::copy_answers(const bool eflag, const bool vflag, if (csize>0) engv.update_host(_ev_stride*csize,true); if (_rot) - force.update_host(_inum*4*2,true); + force.update_host(_inum*3*2,true); else - force.update_host(_inum*4,true); + force.update_host(_inum*3,true); time_answer.stop(); #ifndef GERYON_OCL_FLUSH @@ -298,10 +298,7 @@ double AnswerT::energy_virial(double *eatom, double **vatom, template void AnswerT::get_answers(double **f, double **tor) { if (_ilist==nullptr) { - typedef struct { double x,y,z; } vec3d; - typedef struct { acctyp x,y,z,w; } vec4d_t; - auto fp=reinterpret_cast(&(f[0][0])); - auto forcep=reinterpret_cast(&(force[0])); + auto fp=reinterpret_cast(&(f[0][0])); #if (LAL_USE_OMP == 1) #pragma omp parallel @@ -310,27 +307,21 @@ void AnswerT::get_answers(double **f, double **tor) { #if (LAL_USE_OMP == 1) const int nthreads = omp_get_num_threads(); const int tid = omp_get_thread_num(); - const int idelta = _inum / nthreads + 1; + const int idelta = _inum*3 / nthreads + 1; const int ifrom = tid * idelta; - const int ito = std::min(ifrom + idelta, _inum); + const int ito = std::min(ifrom + idelta, _inum*3); #else const int ifrom = 0; - const int ito = _inum; + const int ito = _inum*3; #endif - for (int i=ifrom; i(&(tor[0][0])); - auto torquep=reinterpret_cast(&(force[_inum*4])); - for (int i=ifrom; i(&(tor[0][0])); + auto torquep=&(force[_inum*3]); + for (int i=ifrom; i void AtomT::compile_kernels(UCL_Device &dev) { std::string flags = ""; atom_program=new UCL_Program(dev); - atom_program->load_string(atom,flags,nullptr,screen); + atom_program->load_string(atom,flags.c_str(),nullptr,stderr); k_cast_x.set_function(*atom_program,"kernel_cast_x"); _compiled=true; } diff --git a/lib/gpu/lal_atom.cu b/lib/gpu/lal_atom.cu index 287d72803c..1418459301 100644 --- a/lib/gpu/lal_atom.cu +++ b/lib/gpu/lal_atom.cu @@ -18,7 +18,7 @@ #endif __kernel void kernel_cast_x(__global numtyp4 *restrict x_type, - const __global numtyp *restrict x, + const __global double *restrict x, const __global int *restrict type, const int nall) { int ii=GLOBAL_ID_X; diff --git a/lib/gpu/lal_atom.h b/lib/gpu/lal_atom.h index 771c2a3571..081a1ae048 100644 --- a/lib/gpu/lal_atom.h +++ b/lib/gpu/lal_atom.h @@ -52,6 +52,12 @@ using namespace ucl_cudadr; namespace LAMMPS_AL { +struct EllipsoidBonus { + double shape[3]; + double quat[4]; + int ilocal; +}; + template class Atom { public: @@ -306,8 +312,8 @@ class Atom { if (_x_avail==false) { double t=MPI_Wtime(); #ifdef GPU_CAST - memcpy(host_x_cast.begin(),host_ptr[0],_nall*3*sizeof(double)); - memcpy(host_type_cast.begin(),host_type,_nall*sizeof(int)); + memcpy(x_cast.host.begin(),host_ptr[0],_nall*3*sizeof(double)); + memcpy(type_cast.host.begin(),host_type,_nall*sizeof(int)); #else vec3d *host_p=reinterpret_cast(&(host_ptr[0][0])); vec4d_t *xp=reinterpret_cast(&(x[0])); @@ -351,6 +357,24 @@ class Atom { add_x_data(host_ptr,host_type); } + // Cast mu data to write buffer (stored in quat) + template + inline void cast_mu_data(cpytyp *host_ptr) { + if (_quat_avail==false) { + double t=MPI_Wtime(); + if (sizeof(numtyp)==sizeof(double)) + memcpy(quat.host.begin(),host_ptr,_nall*4*sizeof(numtyp)); + else + #if (LAL_USE_OMP == 1) && (LAL_USE_OMP_SIMD == 1) + #pragma omp parallel for simd schedule(static) + #elif (LAL_USE_OMP_SIMD == 1) + #pragma omp simd + #endif + for (int i=0; i<_nall*4; i++) quat[i]=host_ptr[i]; + _time_cast+=MPI_Wtime()-t; + } + } + // Cast charges to write buffer template inline void cast_q_data(cpytyp *host_ptr) { @@ -384,22 +408,24 @@ class Atom { } // Cast quaternions to write buffer - template - inline void cast_quat_data(cpytyp *host_ptr) { + inline void cast_quat_data(const int *ellipsoid, + const EllipsoidBonus *bonus) { if (_quat_avail==false) { double t=MPI_Wtime(); - if (_host_view) { - quat.host.view((numtyp*)host_ptr,_nall*4,*dev); - quat.device.view(quat.host); - } else if (sizeof(numtyp)==sizeof(double)) - memcpy(quat.host.begin(),host_ptr,_nall*4*sizeof(numtyp)); - else - #if (LAL_USE_OMP == 1) && (LAL_USE_OMP_SIMD == 1) - #pragma omp parallel for simd schedule(static) - #elif (LAL_USE_OMP_SIMD == 1) - #pragma omp simd - #endif - for (int i=0; i<_nall*4; i++) quat[i]=host_ptr[i]; + #if (LAL_USE_OMP == 1) && (LAL_USE_OMP_SIMD == 1) + #pragma omp parallel for simd schedule(static) + #elif (LAL_USE_OMP_SIMD == 1) + #pragma omp simd + #endif + for (int i=0; i<_nall; i++) { + int qi = ellipsoid[i]; + if (qi > -1) { + quat[i*4] = bonus[qi].quat[0]; + quat[i*4+1] = bonus[qi].quat[1]; + quat[i*4+2] = bonus[qi].quat[2]; + quat[i*4+3] = bonus[qi].quat[3]; + } + } _time_cast+=MPI_Wtime()-t; } } @@ -419,10 +445,6 @@ class Atom { inline void cast_v_data(double **host_ptr, const tagint *host_tag) { if (_v_avail==false) { double t=MPI_Wtime(); - #ifdef GPU_CAST - memcpy(host_v_cast.begin(),host_ptr[0],_nall*3*sizeof(double)); - memcpy(host_tag_cast.begin(),host_tag,_nall*sizeof(int)); - #else vec3d *host_p=reinterpret_cast(&(host_ptr[0][0])); vec4d_t *vp=reinterpret_cast(&(v[0])); #if (LAL_USE_OMP == 1) @@ -434,7 +456,6 @@ class Atom { vp[i].z=host_p[i].z; vp[i].w=host_tag[i]; } - #endif _time_cast+=MPI_Wtime()-t; } } @@ -444,16 +465,7 @@ class Atom { inline void add_v_data(double ** /*host_ptr*/, tagint * /*host_tag*/) { time_vel.start(); if (_v_avail==false) { - #ifdef GPU_CAST - v_cast.update_device(_nall*3,true); - tag_cast.update_device(_nall,true); - int block_size=64; - int GX=static_cast(ceil(static_cast(_nall)/block_size)); - k_cast_x.set_size(GX,block_size); - k_cast_x.run(&v, &v_cast, &tag_cast, &_nall); - #else v.update_device(_nall*4,true); - #endif _v_avail=true; } time_vel.stop(); @@ -519,7 +531,7 @@ class Atom { UCL_Vector extra; #ifdef GPU_CAST - UCL_Vector x_cast; + UCL_Vector x_cast; UCL_Vector type_cast; #endif diff --git a/lib/gpu/lal_base_amoeba.cpp b/lib/gpu/lal_base_amoeba.cpp index 09d7386461..0821a33b06 100644 --- a/lib/gpu/lal_base_amoeba.cpp +++ b/lib/gpu/lal_base_amoeba.cpp @@ -143,10 +143,10 @@ int BaseAmoebaT::init_atomic(const int nlocal, const int nall, dev_short_nbor.alloc(ef_nall*(2+max_nbors),*(this->ucl_device),UCL_READ_WRITE); _max_tep_size=static_cast(static_cast(ef_nall)*1.10); - _tep.alloc(_max_tep_size*4,*(this->ucl_device),UCL_READ_WRITE,UCL_READ_WRITE); + _tep.alloc(_max_tep_size*3,*(this->ucl_device),UCL_READ_WRITE,UCL_READ_WRITE); _max_fieldp_size = _max_tep_size; - _fieldp.alloc(_max_fieldp_size*8,*(this->ucl_device),UCL_READ_WRITE,UCL_READ_WRITE); + _fieldp.alloc(_max_fieldp_size*6,*(this->ucl_device),UCL_READ_WRITE,UCL_READ_WRITE); _max_thetai_size = 0; @@ -387,7 +387,7 @@ void BaseAmoebaT::compute_multipole_real(const int /*ago*/, const int inum_full, if (inum_full>_max_tep_size) { _max_tep_size=static_cast(static_cast(inum_full)*1.10); - _tep.resize(_max_tep_size*4); + _tep.resize(_max_tep_size*3); } *tep_ptr=_tep.host.begin(); @@ -403,7 +403,7 @@ void BaseAmoebaT::compute_multipole_real(const int /*ago*/, const int inum_full, // copy tep from device to host - _tep.update_host(_max_tep_size*4,false); + _tep.update_host(_max_tep_size*3,false); } // --------------------------------------------------------------------------- @@ -429,7 +429,7 @@ void BaseAmoebaT::compute_udirect2b(int *host_amtype, int *host_amgroup, double // copy field and fieldp from device to host (_fieldp store both arrays, one after another) - _fieldp.update_host(_max_fieldp_size*8,false); + _fieldp.update_host(_max_fieldp_size*6,false); } // --------------------------------------------------------------------------- @@ -456,7 +456,7 @@ void BaseAmoebaT::compute_umutual2b(int *host_amtype, int *host_amgroup, double // NOTE: move this step to update_fieldp() to delay device-host transfer // after umutual1 and self are done on the GPU // *fieldp_ptr=_fieldp.host.begin(); - // _fieldp.update_host(_max_fieldp_size*8,false); + // _fieldp.update_host(_max_fieldp_size*6,false); } // --------------------------------------------------------------------------- @@ -732,7 +732,7 @@ void BaseAmoebaT::compute_polar_real(int *host_amtype, int *host_amgroup, device->add_ans_object(ans); // copy tep from device to host - _tep.update_host(_max_tep_size*4,false); + _tep.update_host(_max_tep_size*3,false); } // --------------------------------------------------------------------------- diff --git a/lib/gpu/lal_base_dipole.cpp b/lib/gpu/lal_base_dipole.cpp index 6ef1c40ca7..7f09e100f1 100644 --- a/lib/gpu/lal_base_dipole.cpp +++ b/lib/gpu/lal_base_dipole.cpp @@ -233,7 +233,7 @@ void BaseDipoleT::compute(const int f_ago, const int inum_full, atom->cast_x_data(host_x,host_type); atom->cast_q_data(host_q); - atom->cast_quat_data(host_mu[0]); + atom->cast_mu_data(host_mu[0]); hd_balancer.start_timer(); atom->add_x_data(host_x,host_type); atom->add_q_data(); @@ -297,12 +297,12 @@ int** BaseDipoleT::compute(const int ago, const int inum_full, if (!success) return nullptr; atom->cast_q_data(host_q); - atom->cast_quat_data(host_mu[0]); + atom->cast_mu_data(host_mu[0]); hd_balancer.start_timer(); } else { atom->cast_x_data(host_x,host_type); atom->cast_q_data(host_q); - atom->cast_quat_data(host_mu[0]); + atom->cast_mu_data(host_mu[0]); hd_balancer.start_timer(); atom->add_x_data(host_x,host_type); } diff --git a/lib/gpu/lal_base_ellipsoid.cpp b/lib/gpu/lal_base_ellipsoid.cpp index 0bc20615a1..bc383de18f 100644 --- a/lib/gpu/lal_base_ellipsoid.cpp +++ b/lib/gpu/lal_base_ellipsoid.cpp @@ -375,7 +375,8 @@ int* BaseEllipsoidT::compute(const int f_ago, const int inum_full, const bool eflag_in, const bool vflag_in, const bool eatom, const bool vatom, int &host_start, const double cpu_time, - bool &success, double **host_quat) { + bool &success, const int *ellipsoid, + const EllipsoidBonus *bonus) { acc_timers(); int eflag, vflag; if (eflag_in) eflag=2; @@ -409,7 +410,7 @@ int* BaseEllipsoidT::compute(const int f_ago, const int inum_full, list=ilist; atom->cast_x_data(host_x,host_type); - atom->cast_quat_data(host_quat[0]); + atom->cast_quat_data(ellipsoid,bonus); hd_balancer.start_timer(); atom->add_x_data(host_x,host_type); atom->add_quat_data(); @@ -433,7 +434,8 @@ int** BaseEllipsoidT::compute(const int ago, const int inum_full, const bool eatom, const bool vatom, int &host_start, int **ilist, int **jnum, const double cpu_time, bool &success, - double **host_quat) { + const int *ellipsoid, + const EllipsoidBonus *bonus) { acc_timers(); int eflag, vflag; if (eflag_in) eflag=2; @@ -460,11 +462,11 @@ int** BaseEllipsoidT::compute(const int ago, const int inum_full, sublo, subhi, tag, nspecial, special, success); if (!success) return nullptr; - atom->cast_quat_data(host_quat[0]); + atom->cast_quat_data(ellipsoid,bonus); hd_balancer.start_timer(); } else { atom->cast_x_data(host_x,host_type); - atom->cast_quat_data(host_quat[0]); + atom->cast_quat_data(ellipsoid,bonus); hd_balancer.start_timer(); atom->add_x_data(host_x,host_type); } diff --git a/lib/gpu/lal_base_ellipsoid.h b/lib/gpu/lal_base_ellipsoid.h index 9885e931ee..618f97da54 100644 --- a/lib/gpu/lal_base_ellipsoid.h +++ b/lib/gpu/lal_base_ellipsoid.h @@ -170,7 +170,8 @@ class BaseEllipsoid { double **host_x, int *host_type, int *ilist, int *numj, int **firstneigh, const bool eflag, const bool vflag, const bool eatom, const bool vatom, int &host_start, - const double cpu_time, bool &success, double **quat); + const double cpu_time, bool &success, + const int *ellipsoid, const EllipsoidBonus *bonus); /// Pair loop with device neighboring int**compute(const int ago, const int inum_full, const int nall, @@ -179,7 +180,7 @@ class BaseEllipsoid { tagint **special, const bool eflag, const bool vflag, const bool eatom, const bool vatom, int &host_start, int **ilist, int **numj, const double cpu_time, bool &success, - double **host_quat); + const int *ellipsoid, const EllipsoidBonus *bonus); // -------------------------- DEVICE DATA ------------------------- diff --git a/lib/gpu/lal_beck.cu b/lib/gpu/lal_beck.cu index 12f1314c52..b0a9a6a4c1 100644 --- a/lib/gpu/lal_beck.cu +++ b/lib/gpu/lal_beck.cu @@ -31,7 +31,7 @@ __kernel void k_beck(const __global numtyp4 *restrict x_, const __global numtyp *restrict sp_lj_in, const __global int *dev_nbor, const __global int *dev_packed, - __global acctyp4 *restrict ans, + __global acctyp3 *restrict ans, __global acctyp *restrict engv, const int eflag, const int vflag, const int inum, const int nbor_pitch, const int t_per_atom) { @@ -47,7 +47,7 @@ __kernel void k_beck(const __global numtyp4 *restrict x_, sp_lj[2]=sp_lj_in[2]; sp_lj[3]=sp_lj_in[3]; - acctyp4 f; + acctyp3 f; f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0; acctyp energy, virial[6]; if (EVFLAG) { @@ -66,6 +66,7 @@ __kernel void k_beck(const __global numtyp4 *restrict x_, numtyp factor_lj; for ( ; nbor gpu_lib_data(19,*gpu,UCL_NOT_PINNED); + UCL_Vector gpu_lib_data(20,*gpu,UCL_NOT_PINNED); k_info.set_size(1,1); k_info.run(&gpu_lib_data); gpu_lib_data.update_host(false); diff --git a/lib/gpu/lal_device.cu b/lib/gpu/lal_device.cu index 61341964b2..073c7de3d9 100644 --- a/lib/gpu/lal_device.cu +++ b/lib/gpu/lal_device.cu @@ -52,4 +52,5 @@ __kernel void kernel_info(__global int *info) { info[16]=MAX_SHARED_TYPES; info[17]=MAX_BIO_SHARED_TYPES; info[18]=PPPM_MAX_SPLINE; + info[19]=NBOR_PREFETCH; } diff --git a/lib/gpu/lal_dipole_lj.cu b/lib/gpu/lal_dipole_lj.cu index cbe68ff692..18326edd3a 100644 --- a/lib/gpu/lal_dipole_lj.cu +++ b/lib/gpu/lal_dipole_lj.cu @@ -211,7 +211,7 @@ __kernel void k_dipole_lj(const __global numtyp4 *restrict x_, const __global numtyp *restrict sp_lj_in, const __global int *dev_nbor, const __global int *dev_packed, - __global acctyp4 *restrict ans, + __global acctyp3 *restrict ans, __global acctyp *restrict engv, const int eflag, const int vflag, const int inum, const int nbor_pitch, @@ -235,7 +235,7 @@ __kernel void k_dipole_lj(const __global numtyp4 *restrict x_, sp_lj[6]=sp_lj_in[6]; sp_lj[7]=sp_lj_in[7]; - acctyp4 f, tor; + acctyp3 f, tor; f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0; tor.x=(acctyp)0; tor.y=(acctyp)0; tor.z=(acctyp)0; acctyp energy, e_coul, virial[6]; @@ -257,6 +257,7 @@ __kernel void k_dipole_lj(const __global numtyp4 *restrict x_, int itype=ix.w; for ( ; nbor(bonus)); } int * gb_gpu_compute(const int ago, const int inum_full, const int nall, double **host_x, int *host_type, int *ilist, int *numj, int **firstneigh, const bool eflag, const bool vflag, const bool eatom, const bool vatom, int &host_start, - const double cpu_time, bool &success, double **host_quat) { + const double cpu_time, bool &success, + const int *ellipsoid, const void *bonus) { return GBMF.compute(ago, inum_full, nall, host_x, host_type, ilist, numj, firstneigh, eflag, vflag, eatom, vatom, host_start, - cpu_time, success, host_quat); + cpu_time, success, ellipsoid, + static_cast(bonus)); } // --------------------------------------------------------------------------- diff --git a/lib/gpu/lal_gayberne_lj.cu b/lib/gpu/lal_gayberne_lj.cu index 4582f0d411..55b4eddb58 100644 --- a/lib/gpu/lal_gayberne_lj.cu +++ b/lib/gpu/lal_gayberne_lj.cu @@ -34,7 +34,7 @@ __kernel void k_gayberne_sphere_ellipsoid(const __global numtyp4 *restrict x_, const __global numtyp *restrict lshape, const __global int *dev_nbor, const int stride, - __global acctyp4 *restrict ans, + __global acctyp3 *restrict ans, __global acctyp *restrict engv, __global int *restrict err_flag, const int eflag, const int vflag, @@ -53,7 +53,7 @@ __kernel void k_gayberne_sphere_ellipsoid(const __global numtyp4 *restrict x_, sp_lj[2]=gum[5]; sp_lj[3]=gum[6]; - acctyp4 f; + acctyp3 f; f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0; acctyp energy, virial[6]; if (EVFLAG) { @@ -75,6 +75,7 @@ __kernel void k_gayberne_sphere_ellipsoid(const __global numtyp4 *restrict x_, numtyp factor_lj; for ( ; nbor1) \ simd_reduce_add3(t_per_atom, f.x, f.y, f.z); \ if (offset==0 && ii=0 && iH2>=0) { - compute_newsite(iO,iH1,iH2, &m[iO], qO, alpha, x_); + compute_newsite(iO,iH1,iH2, &m[iO], qO, alpha, x_); } else { m[iO] = ix; m[iO].w = qO; @@ -313,9 +313,9 @@ __kernel void k_lj_tip4p_newsite(const __global numtyp4 *restrict x_, /* ---------------------------------------------------------------------- Compute initial value of force, energy and virial for each local particle. The values calculated on oxygens use the virtual charge position (m) and - they are stored in a separate array (ansO) for further distribution + they are stored in a separate array (ansO) for further distribution in a separate kernel. For some hydrogens located on the boundary - of the local region, oxygens are non-local and the contribution + of the local region, oxygens are non-local and the contribution of oxygen is calculated separately in this kernel for them . ---------------------------------------------------------------------- */ __kernel void k_lj_tip4p_long(const __global numtyp4 *restrict x_, @@ -325,7 +325,7 @@ __kernel void k_lj_tip4p_long(const __global numtyp4 *restrict x_, const __global numtyp *restrict sp_lj, const __global int * dev_nbor, const __global int * dev_packed, - __global acctyp4 *restrict ans, + __global acctyp3 *restrict ans, __global acctyp *restrict engv, const int eflag, const int vflag, const int inum, const int nbor_pitch, const int t_per_atom, @@ -344,7 +344,8 @@ __kernel void k_lj_tip4p_long(const __global numtyp4 *restrict x_, int n_stride; local_allocate_store_charge(); - acctyp4 f, fO; + acctyp3 f; + acctyp4 fO; f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0; fO.x=(acctyp)0; fO.y=(acctyp)0; fO.z=(acctyp)0; acctyp energy, e_coul, virial[6], vO[6]; @@ -386,6 +387,7 @@ __kernel void k_lj_tip4p_long(const __global numtyp4 *restrict x_, } for ( ; nbor 0 + tagint special_preload[SPECIAL_DATA_PRELOAD_SIZE]; + for (int i = 0, j = 0; (i < n3) && (j < SPECIAL_DATA_PRELOAD_SIZE); i+=UNROLL_FACTOR_SPECIAL, j++) { + special_preload[j] = special[ii + i*nt]; + } +#endif - int offset=ii; - for (int i=0; i=n1) - which++; - if (i>=n2) - which++; - nbor=nbor ^ (which << SBBITS); - *list=nbor; + for ( ; list 0 + if ((c == 0) && (j < SPECIAL_DATA_PRELOAD_SIZE)) { + special_data[c] = special_preload[j]; + } + else +#endif + special_data[c] = special[ii + (i+c)*nt]; + } } - offset+=nt; + + for (int k=0; k= n1) { + which[k]++; + } + } + for (int k=0; k= n2) { + which[k]++; + } + which[k] <<= SBBITS; + } + for (int c = 0; c < UNROLL_FACTOR_SPECIAL; c++) { + if (i + c < n3) { + for (int l=0; l=PPPM_MAX_SPLINE*PPPM_MAX_SPLINE // +// NBOR_PREFETCH +// Definition: Control use of prefetch for neighbor indices +// 0 = No prefetch +// 1 = Prefetch using standard API +// 2 = Prefetch using Intel intrinsics +// Restrictions: NBOR_PREFETCH forced to 0 when LAL_DISABLE_PREFETCH +// is defined in library build //*************************************************************************/ // ------------------------------------------------------------------------- @@ -101,6 +108,7 @@ #if defined(NV_KERNEL) || defined(USE_HIP) #include "lal_pre_cuda_hip.h" +#define ucl_prefetch(p) #define ucl_pow pow #endif @@ -169,7 +177,7 @@ #define ucl_abs fabs #define ucl_erfc erfc -#if defined(FAST_MATH) && !defined(_DOUBLE_DOUBLE) +#if (FAST_MATH > 0) && !defined(_DOUBLE_DOUBLE) #define ucl_exp native_exp #define ucl_pow pow @@ -285,6 +293,55 @@ #define simd_size() SIMD_SIZE #endif +// ------------------------------------------------------------------------- +// OPENCL KERNEL MACROS - PREFETCH +// ------------------------------------------------------------------------- + +#if (NBOR_PREFETCH == 0) +#define ucl_prefetch(p) +#endif + +#if (NBOR_PREFETCH == 1) +inline void ucl_prefetch(const __global int *p) { + prefetch(p, 1); +} +#endif + +#if (NBOR_PREFETCH == 2) +// Load message caching control +enum LSC_LDCC { + LSC_LDCC_DEFAULT, + LSC_LDCC_L1UC_L3UC, //1 Override to L1 uncached and L3 uncached + LSC_LDCC_L1UC_L3C, //1 Override to L1 uncached and L3 cached + LSC_LDCC_L1C_L3UC, //1 Override to L1 cached and L3 uncached + LSC_LDCC_L1C_L3C, //1 Override to L1 cached and L3 cached + LSC_LDCC_L1S_L3UC, //1 Override to L1 streaming load and L3 uncached + LSC_LDCC_L1S_L3C, //1 Override to L1 streaming load and L3 cached + LSC_LDCC_L1IAR_L3C, //1 Override to L1 invalidate-after-read, and L3 cached +}; + +void __builtin_IB_lsc_prefetch_global_uint(const __global uint *base, + int elemOff, + enum LSC_LDCC cacheOpt); //D32V1 + +inline void ucl_prefetch(const __global int *p) { + __builtin_IB_lsc_prefetch_global_uint((const __global uint *)p, 0, + LSC_LDCC_L1C_L3UC); +} +#endif + +struct _lgpu_float3 { + float x; float y; float z; +}; +struct _lgpu_double3 { + double x; double y; double z; +}; +#ifdef _SINGLE_SINGLE +#define acctyp3 struct _lgpu_float3 +#else +#define acctyp3 struct _lgpu_double3 +#endif + // ------------------------------------------------------------------------- // END OPENCL DEFINITIONS // ------------------------------------------------------------------------- @@ -301,6 +358,9 @@ #define numtyp4 double4 #define acctyp double #define acctyp2 double2 +#ifndef acctyp3 +#define acctyp3 double3 +#endif #define acctyp4 double4 #endif @@ -310,6 +370,9 @@ #define numtyp4 float4 #define acctyp double #define acctyp2 double2 +#ifndef acctyp3 +#define acctyp3 double3 +#endif #define acctyp4 double4 #endif @@ -319,6 +382,9 @@ #define numtyp4 float4 #define acctyp float #define acctyp2 float2 +#ifndef acctyp3 +#define acctyp3 float3 +#endif #define acctyp4 float4 #endif diff --git a/lib/gpu/lal_re_squared.cu b/lib/gpu/lal_re_squared.cu index c69a338749..318bdfdd69 100644 --- a/lib/gpu/lal_re_squared.cu +++ b/lib/gpu/lal_re_squared.cu @@ -32,6 +32,9 @@ ucl_inline numtyp det_prime(const numtyp m[9], const numtyp m2[9]) return ans; } +#ifdef INTEL_OCL +__attribute__((intel_reqd_sub_group_size(16))) +#endif __kernel void k_resquared(const __global numtyp4 *restrict x_, const __global numtyp4 *restrict q, const __global numtyp4 *restrict shape, @@ -41,7 +44,7 @@ __kernel void k_resquared(const __global numtyp4 *restrict x_, const int ntypes, const __global int *dev_nbor, const int stride, - __global acctyp4 *restrict ans, + __global acctyp3 *restrict ans, const int astride, __global acctyp *restrict engv, __global int *restrict err_flag, @@ -62,7 +65,7 @@ __kernel void k_resquared(const __global numtyp4 *restrict x_, const numtyp b_alpha=(numtyp)45.0/(numtyp)56.0; const numtyp cr60=ucl_cbrt((numtyp)60.0); - acctyp4 f, tor; + acctyp3 f, tor; f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0; tor.x=(acctyp)0; tor.y=(acctyp)0; tor.z=(acctyp)0; acctyp energy, virial[6]; @@ -122,6 +125,7 @@ __kernel void k_resquared(const __global numtyp4 *restrict x_, numtyp factor_lj; for ( ; nbor(bonus)); } int * re_gpu_compute(const int ago, const int inum_full, const int nall, double **host_x, int *host_type, int *ilist, int *numj, int **firstneigh, const bool eflag, const bool vflag, const bool eatom, const bool vatom, int &host_start, - const double cpu_time, bool &success, double **host_quat) { + const double cpu_time, bool &success, + const int *ellipsoid, const void *bonus) { return REMF.compute(ago, inum_full, nall, host_x, host_type, ilist, numj, firstneigh, eflag, vflag, eatom, vatom, host_start, - cpu_time, success, host_quat); + cpu_time, success, ellipsoid, + static_cast(bonus)); } // --------------------------------------------------------------------------- @@ -135,4 +139,3 @@ int * re_gpu_compute(const int ago, const int inum_full, const int nall, double re_gpu_bytes() { return REMF.host_memory_usage(); } - diff --git a/lib/gpu/lal_re_squared_lj.cu b/lib/gpu/lal_re_squared_lj.cu index ca1b08facd..b3347fcb18 100644 --- a/lib/gpu/lal_re_squared_lj.cu +++ b/lib/gpu/lal_re_squared_lj.cu @@ -86,7 +86,7 @@ ap1+=astride; \ } \ } \ - acctyp4 old=ans[ii]; \ + acctyp3 old=ans[ii]; \ old.x+=f.x; \ old.y+=f.y; \ old.z+=f.z; \ @@ -131,7 +131,7 @@ ap1+=astride; \ } \ } \ - acctyp4 old=ans[ii]; \ + acctyp3 old=ans[ii]; \ old.x+=f.x; \ old.y+=f.y; \ old.z+=f.z; \ @@ -154,7 +154,7 @@ __kernel void k_resquared_ellipsoid_sphere(const __global numtyp4 *restrict x_, const int ntypes, const __global int *dev_nbor, const int stride, - __global acctyp4 *restrict ans, + __global acctyp3 *restrict ans, const int astride, __global acctyp *restrict engv, __global int *restrict err_flag, @@ -180,7 +180,7 @@ __kernel void k_resquared_ellipsoid_sphere(const __global numtyp4 *restrict x_, const numtyp solv_f_r = (numtyp)3.0/((numtyp)16.0*ucl_atan((numtyp)1.0)*(numtyp)2025.0); - acctyp4 f, tor; + acctyp3 f, tor; f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0; tor.x=(acctyp)0; tor.y=(acctyp)0; tor.z=(acctyp)0; acctyp energy, virial[6]; @@ -216,6 +216,7 @@ __kernel void k_resquared_ellipsoid_sphere(const __global numtyp4 *restrict x_, numtyp factor_lj; for ( ; nbor1) \ simd_reduce_add3(t_per_atom, f.x, f.y, f.z); \ if (offset==0 && ii1) \ simd_reduce_add3(t_per_atom, f.x, f.y, f.z); \ if (offset==0 && ii1) \ simd_reduce_add3(t_per_atom, f.x, f.y, f.z); \ if (offset==0 && ii1) \ simd_reduce_add3(t_per_atom, f.x, f.y, f.z); \ if (offset==0 && ii1) \ simd_reduce_add3(t_per_atom, f.x, f.y, f.z); \ if (offset==0 && iimolecular != Atom::ATOMIC)) { + PairHybrid *ph = reinterpret_cast(force->pair_match("^hybrid",0)); + if (ph) { + for (int isub=0; isub < ph->nstyles; ++isub) { + if (force->pair_match("gpu",0,isub)) overlap_topo = 1; + } + } else { + if (force->pair_match("gpu",0)) overlap_topo = 1; + } + } + if (overlap_topo) neighbor->set_overlap_topo(1); + if (_gpu_mode == GPU_NEIGH || _gpu_mode == GPU_HYB_NEIGH) if (neighbor->exclude_setting() != 0) error->all(FLERR, "Cannot use neigh_modify exclude with GPU neighbor builds"); diff --git a/src/GPU/fix_nve_asphere_gpu.cpp b/src/GPU/fix_nve_asphere_gpu.cpp index 06d1d7a7ca..481f44bb63 100644 --- a/src/GPU/fix_nve_asphere_gpu.cpp +++ b/src/GPU/fix_nve_asphere_gpu.cpp @@ -243,12 +243,7 @@ void FixNVEAsphereGPU::initial_integrate(int /*vflag*/) // update angular momentum by 1/2 step if (igroup == 0) { #if (LAL_USE_OMP_SIMD == 1) - // Workaround for compiler bug - #ifdef __INTEL_COMPILER - #pragma simd - #else - #pragma omp simd - #endif + #pragma omp simd #endif for (int i = ifrom; i < ito; i++) { double *quat = bonus[ellipsoid[i]].quat; @@ -257,12 +252,7 @@ void FixNVEAsphereGPU::initial_integrate(int /*vflag*/) } } else { #if (LAL_USE_OMP_SIMD == 1) - // Workaround for compiler bug - #ifdef __INTEL_COMPILER - #pragma simd - #else - #pragma omp simd - #endif + #pragma omp simd #endif for (int i = ifrom; i < ito; i++) { if (mask[i] & groupbit) { diff --git a/src/GPU/pair_amoeba_gpu.cpp b/src/GPU/pair_amoeba_gpu.cpp index fd423486fd..1221db66b1 100644 --- a/src/GPU/pair_amoeba_gpu.cpp +++ b/src/GPU/pair_amoeba_gpu.cpp @@ -155,6 +155,15 @@ PairAmoebaGPU::~PairAmoebaGPU() amoeba_gpu_clear(); } +/* ---------------------------------------------------------------------- */ + +void PairAmoebaGPU::compute(int eflag, int vflag) +{ + if (atom->molecular != Atom::ATOMIC && neighbor->ago == 0) + neighbor->build_topology(); + PairAmoeba::compute(eflag, vflag); +} + /* ---------------------------------------------------------------------- init specific to this pair style ------------------------------------------------------------------------- */ diff --git a/src/GPU/pair_amoeba_gpu.h b/src/GPU/pair_amoeba_gpu.h index be53f7ef50..75f0d26336 100644 --- a/src/GPU/pair_amoeba_gpu.h +++ b/src/GPU/pair_amoeba_gpu.h @@ -28,6 +28,7 @@ class PairAmoebaGPU : public PairAmoeba { public: PairAmoebaGPU(LAMMPS *lmp); ~PairAmoebaGPU() override; + void compute(int, int) override; void init_style() override; double memory_usage() override; diff --git a/src/GPU/pair_beck_gpu.cpp b/src/GPU/pair_beck_gpu.cpp index 3c21a99105..8d057fd317 100644 --- a/src/GPU/pair_beck_gpu.cpp +++ b/src/GPU/pair_beck_gpu.cpp @@ -109,6 +109,8 @@ void PairBeckGPU::compute(int eflag, int vflag) } if (!success) error->one(FLERR, "Insufficient memory on accelerator"); + if (atom->molecular != Atom::ATOMIC && neighbor->ago == 0) + neighbor->build_topology(); if (host_start < inum) { cpu_time = platform::walltime(); cpu_compute(host_start, inum, eflag, vflag, ilist, numneigh, firstneigh); diff --git a/src/GPU/pair_born_coul_long_cs_gpu.cpp b/src/GPU/pair_born_coul_long_cs_gpu.cpp index 788a46e2cb..798caeb97a 100644 --- a/src/GPU/pair_born_coul_long_cs_gpu.cpp +++ b/src/GPU/pair_born_coul_long_cs_gpu.cpp @@ -129,6 +129,8 @@ void PairBornCoulLongCSGPU::compute(int eflag, int vflag) } if (!success) error->one(FLERR, "Insufficient memory on accelerator"); + if (atom->molecular != Atom::ATOMIC && neighbor->ago == 0) + neighbor->build_topology(); if (host_start < inum) { cpu_time = platform::walltime(); cpu_compute(host_start, inum, eflag, vflag, ilist, numneigh, firstneigh); diff --git a/src/GPU/pair_born_coul_long_gpu.cpp b/src/GPU/pair_born_coul_long_gpu.cpp index 629f716fd6..ca12f03070 100644 --- a/src/GPU/pair_born_coul_long_gpu.cpp +++ b/src/GPU/pair_born_coul_long_gpu.cpp @@ -123,6 +123,8 @@ void PairBornCoulLongGPU::compute(int eflag, int vflag) } if (!success) error->one(FLERR, "Insufficient memory on accelerator"); + if (atom->molecular != Atom::ATOMIC && neighbor->ago == 0) + neighbor->build_topology(); if (host_start < inum) { cpu_time = platform::walltime(); cpu_compute(host_start, inum, eflag, vflag, ilist, numneigh, firstneigh); diff --git a/src/GPU/pair_born_coul_wolf_cs_gpu.cpp b/src/GPU/pair_born_coul_wolf_cs_gpu.cpp index 214a9575be..9858015622 100644 --- a/src/GPU/pair_born_coul_wolf_cs_gpu.cpp +++ b/src/GPU/pair_born_coul_wolf_cs_gpu.cpp @@ -117,6 +117,8 @@ void PairBornCoulWolfCSGPU::compute(int eflag, int vflag) } if (!success) error->one(FLERR, "Insufficient memory on accelerator"); + if (atom->molecular != Atom::ATOMIC && neighbor->ago == 0) + neighbor->build_topology(); if (host_start < inum) { cpu_time = platform::walltime(); cpu_compute(host_start, inum, eflag, vflag, ilist, numneigh, firstneigh); diff --git a/src/GPU/pair_born_coul_wolf_gpu.cpp b/src/GPU/pair_born_coul_wolf_gpu.cpp index 02a671adc9..ce9956d232 100644 --- a/src/GPU/pair_born_coul_wolf_gpu.cpp +++ b/src/GPU/pair_born_coul_wolf_gpu.cpp @@ -114,6 +114,8 @@ void PairBornCoulWolfGPU::compute(int eflag, int vflag) } if (!success) error->one(FLERR, "Insufficient memory on accelerator"); + if (atom->molecular != Atom::ATOMIC && neighbor->ago == 0) + neighbor->build_topology(); if (host_start < inum) { cpu_time = platform::walltime(); cpu_compute(host_start, inum, eflag, vflag, ilist, numneigh, firstneigh); diff --git a/src/GPU/pair_born_gpu.cpp b/src/GPU/pair_born_gpu.cpp index 905278cdb7..9499cd7307 100644 --- a/src/GPU/pair_born_gpu.cpp +++ b/src/GPU/pair_born_gpu.cpp @@ -109,6 +109,8 @@ void PairBornGPU::compute(int eflag, int vflag) } if (!success) error->one(FLERR, "Insufficient memory on accelerator"); + if (atom->molecular != Atom::ATOMIC && neighbor->ago == 0) + neighbor->build_topology(); if (host_start < inum) { cpu_time = platform::walltime(); cpu_compute(host_start, inum, eflag, vflag, ilist, numneigh, firstneigh); diff --git a/src/GPU/pair_buck_coul_cut_gpu.cpp b/src/GPU/pair_buck_coul_cut_gpu.cpp index 125ffbfbbd..b6e1e8fbed 100644 --- a/src/GPU/pair_buck_coul_cut_gpu.cpp +++ b/src/GPU/pair_buck_coul_cut_gpu.cpp @@ -111,6 +111,8 @@ void PairBuckCoulCutGPU::compute(int eflag, int vflag) } if (!success) error->one(FLERR, "Insufficient memory on accelerator"); + if (atom->molecular != Atom::ATOMIC && neighbor->ago == 0) + neighbor->build_topology(); if (host_start < inum) { cpu_time = platform::walltime(); cpu_compute(host_start, inum, eflag, vflag, ilist, numneigh, firstneigh); diff --git a/src/GPU/pair_buck_coul_long_gpu.cpp b/src/GPU/pair_buck_coul_long_gpu.cpp index ca90b3e869..adae92d1ac 100644 --- a/src/GPU/pair_buck_coul_long_gpu.cpp +++ b/src/GPU/pair_buck_coul_long_gpu.cpp @@ -120,6 +120,8 @@ void PairBuckCoulLongGPU::compute(int eflag, int vflag) } if (!success) error->one(FLERR, "Insufficient memory on accelerator"); + if (atom->molecular != Atom::ATOMIC && neighbor->ago == 0) + neighbor->build_topology(); if (host_start < inum) { cpu_time = platform::walltime(); cpu_compute(host_start, inum, eflag, vflag, ilist, numneigh, firstneigh); diff --git a/src/GPU/pair_buck_gpu.cpp b/src/GPU/pair_buck_gpu.cpp index d6dcdf30bc..4e11a2ec2d 100644 --- a/src/GPU/pair_buck_gpu.cpp +++ b/src/GPU/pair_buck_gpu.cpp @@ -107,6 +107,8 @@ void PairBuckGPU::compute(int eflag, int vflag) } if (!success) error->one(FLERR, "Insufficient memory on accelerator"); + if (atom->molecular != Atom::ATOMIC && neighbor->ago == 0) + neighbor->build_topology(); if (host_start < inum) { cpu_time = platform::walltime(); cpu_compute(host_start, inum, eflag, vflag, ilist, numneigh, firstneigh); diff --git a/src/GPU/pair_colloid_gpu.cpp b/src/GPU/pair_colloid_gpu.cpp index c0e85907bb..510c4ef12f 100644 --- a/src/GPU/pair_colloid_gpu.cpp +++ b/src/GPU/pair_colloid_gpu.cpp @@ -109,6 +109,8 @@ void PairColloidGPU::compute(int eflag, int vflag) } if (!success) error->one(FLERR, "Insufficient memory on accelerator"); + if (atom->molecular != Atom::ATOMIC && neighbor->ago == 0) + neighbor->build_topology(); if (host_start < inum) { cpu_time = platform::walltime(); cpu_compute(host_start, inum, eflag, vflag, ilist, numneigh, firstneigh); diff --git a/src/GPU/pair_coul_cut_gpu.cpp b/src/GPU/pair_coul_cut_gpu.cpp index d48ee1cb7b..240ed2f91e 100644 --- a/src/GPU/pair_coul_cut_gpu.cpp +++ b/src/GPU/pair_coul_cut_gpu.cpp @@ -108,6 +108,8 @@ void PairCoulCutGPU::compute(int eflag, int vflag) } if (!success) error->one(FLERR, "Insufficient memory on accelerator"); + if (atom->molecular != Atom::ATOMIC && neighbor->ago == 0) + neighbor->build_topology(); if (host_start < inum) { cpu_time = platform::walltime(); cpu_compute(host_start, inum, eflag, vflag, ilist, numneigh, firstneigh); diff --git a/src/GPU/pair_coul_debye_gpu.cpp b/src/GPU/pair_coul_debye_gpu.cpp index ed9781c016..7d1fe8d546 100644 --- a/src/GPU/pair_coul_debye_gpu.cpp +++ b/src/GPU/pair_coul_debye_gpu.cpp @@ -109,6 +109,8 @@ void PairCoulDebyeGPU::compute(int eflag, int vflag) } if (!success) error->one(FLERR, "Insufficient memory on accelerator"); + if (atom->molecular != Atom::ATOMIC && neighbor->ago == 0) + neighbor->build_topology(); if (host_start < inum) { cpu_time = platform::walltime(); cpu_compute(host_start, inum, eflag, vflag, ilist, numneigh, firstneigh); diff --git a/src/GPU/pair_coul_dsf_gpu.cpp b/src/GPU/pair_coul_dsf_gpu.cpp index a4837ed8cb..bf207caf60 100644 --- a/src/GPU/pair_coul_dsf_gpu.cpp +++ b/src/GPU/pair_coul_dsf_gpu.cpp @@ -118,6 +118,8 @@ void PairCoulDSFGPU::compute(int eflag, int vflag) } if (!success) error->one(FLERR, "Insufficient memory on accelerator"); + if (atom->molecular != Atom::ATOMIC && neighbor->ago == 0) + neighbor->build_topology(); if (host_start < inum) { cpu_time = platform::walltime(); cpu_compute(host_start, inum, eflag, vflag, ilist, numneigh, firstneigh); diff --git a/src/GPU/pair_coul_long_cs_gpu.cpp b/src/GPU/pair_coul_long_cs_gpu.cpp index 921a294721..79c4c4ab7c 100644 --- a/src/GPU/pair_coul_long_cs_gpu.cpp +++ b/src/GPU/pair_coul_long_cs_gpu.cpp @@ -123,6 +123,8 @@ void PairCoulLongCSGPU::compute(int eflag, int vflag) } if (!success) error->one(FLERR, "Insufficient memory on accelerator"); + if (atom->molecular != Atom::ATOMIC && neighbor->ago == 0) + neighbor->build_topology(); if (host_start < inum) { cpu_time = platform::walltime(); cpu_compute(host_start, inum, eflag, vflag, ilist, numneigh, firstneigh); diff --git a/src/GPU/pair_coul_long_gpu.cpp b/src/GPU/pair_coul_long_gpu.cpp index 0b773882b2..7ecb052f69 100644 --- a/src/GPU/pair_coul_long_gpu.cpp +++ b/src/GPU/pair_coul_long_gpu.cpp @@ -117,6 +117,8 @@ void PairCoulLongGPU::compute(int eflag, int vflag) } if (!success) error->one(FLERR, "Insufficient memory on accelerator"); + if (atom->molecular != Atom::ATOMIC && neighbor->ago == 0) + neighbor->build_topology(); if (host_start < inum) { cpu_time = platform::walltime(); cpu_compute(host_start, inum, eflag, vflag, ilist, numneigh, firstneigh); diff --git a/src/GPU/pair_dpd_gpu.cpp b/src/GPU/pair_dpd_gpu.cpp index 716978deac..e4657cf2eb 100644 --- a/src/GPU/pair_dpd_gpu.cpp +++ b/src/GPU/pair_dpd_gpu.cpp @@ -256,6 +256,8 @@ void PairDPDGPU::compute(int eflag, int vflag) } if (!success) error->one(FLERR, "Insufficient memory on accelerator"); + if (atom->molecular != Atom::ATOMIC && neighbor->ago == 0) + neighbor->build_topology(); if (host_start < inum) { cpu_time = platform::walltime(); cpu_compute(host_start, inum, eflag, vflag, ilist, numneigh, firstneigh); diff --git a/src/GPU/pair_dpd_tstat_gpu.cpp b/src/GPU/pair_dpd_tstat_gpu.cpp index 029bf7245e..4a7b05fd2c 100644 --- a/src/GPU/pair_dpd_tstat_gpu.cpp +++ b/src/GPU/pair_dpd_tstat_gpu.cpp @@ -272,6 +272,8 @@ void PairDPDTstatGPU::compute(int eflag, int vflag) } if (!success) error->one(FLERR, "Insufficient memory on accelerator"); + if (atom->molecular != Atom::ATOMIC && neighbor->ago == 0) + neighbor->build_topology(); if (host_start < inum) { cpu_time = platform::walltime(); cpu_compute(host_start, inum, eflag, vflag, ilist, numneigh, firstneigh); diff --git a/src/GPU/pair_eam_alloy_gpu.cpp b/src/GPU/pair_eam_alloy_gpu.cpp index d1d73e415c..4b7693e989 100644 --- a/src/GPU/pair_eam_alloy_gpu.cpp +++ b/src/GPU/pair_eam_alloy_gpu.cpp @@ -138,6 +138,8 @@ void PairEAMAlloyGPU::compute(int eflag, int vflag) eam_alloy_gpu_compute_force(nullptr, eflag, vflag, eflag_atom, vflag_atom); else eam_alloy_gpu_compute_force(ilist, eflag, vflag, eflag_atom, vflag_atom); + if (atom->molecular != Atom::ATOMIC && neighbor->ago == 0) + neighbor->build_topology(); } /* ---------------------------------------------------------------------- diff --git a/src/GPU/pair_eam_fs_gpu.cpp b/src/GPU/pair_eam_fs_gpu.cpp index c1a4c74d52..9da4e20a6f 100644 --- a/src/GPU/pair_eam_fs_gpu.cpp +++ b/src/GPU/pair_eam_fs_gpu.cpp @@ -138,6 +138,8 @@ void PairEAMFSGPU::compute(int eflag, int vflag) eam_fs_gpu_compute_force(nullptr, eflag, vflag, eflag_atom, vflag_atom); else eam_fs_gpu_compute_force(ilist, eflag, vflag, eflag_atom, vflag_atom); + if (atom->molecular != Atom::ATOMIC && neighbor->ago == 0) + neighbor->build_topology(); } /* ---------------------------------------------------------------------- diff --git a/src/GPU/pair_eam_gpu.cpp b/src/GPU/pair_eam_gpu.cpp index 17af6cfb22..4cb7c7f749 100644 --- a/src/GPU/pair_eam_gpu.cpp +++ b/src/GPU/pair_eam_gpu.cpp @@ -136,6 +136,8 @@ void PairEAMGPU::compute(int eflag, int vflag) eam_gpu_compute_force(nullptr, eflag, vflag, eflag_atom, vflag_atom); else eam_gpu_compute_force(ilist, eflag, vflag, eflag_atom, vflag_atom); + if (atom->molecular != Atom::ATOMIC && neighbor->ago == 0) + neighbor->build_topology(); } /* ---------------------------------------------------------------------- diff --git a/src/GPU/pair_gauss_gpu.cpp b/src/GPU/pair_gauss_gpu.cpp index 17b9e9a650..e6e4ccae1b 100644 --- a/src/GPU/pair_gauss_gpu.cpp +++ b/src/GPU/pair_gauss_gpu.cpp @@ -106,6 +106,8 @@ void PairGaussGPU::compute(int eflag, int vflag) } if (!success) error->one(FLERR, "Insufficient memory on accelerator"); + if (atom->molecular != Atom::ATOMIC && neighbor->ago == 0) + neighbor->build_topology(); if (host_start < inum) { cpu_time = platform::walltime(); cpu_compute(host_start, inum, eflag, vflag, ilist, numneigh, firstneigh); diff --git a/src/GPU/pair_gayberne_gpu.cpp b/src/GPU/pair_gayberne_gpu.cpp index 5f12b1eaf4..c0b0c2ecb0 100644 --- a/src/GPU/pair_gayberne_gpu.cpp +++ b/src/GPU/pair_gayberne_gpu.cpp @@ -35,33 +35,39 @@ using namespace LAMMPS_NS; // External functions from cuda library for atom decomposition -int gb_gpu_init(const int ntypes, const double gamma, const double upsilon, const double mu, - double **shape, double **well, double **cutsq, double **sigma, double **epsilon, - double *host_lshape, int **form, double **host_lj1, double **host_lj2, - double **host_lj3, double **host_lj4, double **offset, double *special_lj, - const int nlocal, const int nall, const int max_nbors, const int maxspecial, +int gb_gpu_init(const int ntypes, const double gamma, const double upsilon, + const double mu, double **shape, double **well, double **cutsq, + double **sigma, double **epsilon, double *host_lshape, + int **form, double **host_lj1, double **host_lj2, + double **host_lj3, double **host_lj4, double **offset, + double *special_lj, const int nlocal, const int nall, + const int max_nbors, const int maxspecial, const double cell_size, int &gpu_mode, FILE *screen); void gb_gpu_clear(); -int **gb_gpu_compute_n(const int ago, const int inum, const int nall, double **host_x, - int *host_type, double *sublo, double *subhi, tagint *tag, int **nspecial, - tagint **special, const bool eflag, const bool vflag, const bool eatom, - const bool vatom, int &host_start, int **ilist, int **jnum, - const double cpu_time, bool &success, double **host_quat); -int *gb_gpu_compute(const int ago, const int inum, const int nall, double **host_x, int *host_type, - int *ilist, int *numj, int **firstneigh, const bool eflag, const bool vflag, - const bool eatom, const bool vatom, int &host_start, const double cpu_time, - bool &success, double **host_quat); +int **gb_gpu_compute_n(const int ago, const int inum, const int nall, + double **host_x, int *host_type, double *sublo, + double *subhi, tagint *tag, int **nspecial, + tagint **special, const bool eflag, const bool vflag, + const bool eatom, const bool vatom, int &host_start, + int **ilist, int **jnum, const double cpu_time, + bool &success, const int *ellipsoid, + const void *bonus); +int *gb_gpu_compute(const int ago, const int inum, const int nall, + double **host_x, int *host_type, int *ilist, int *numj, + int **firstneigh, const bool eflag, const bool vflag, + const bool eatom, const bool vatom, int &host_start, + const double cpu_time, bool &success, const int *ellipsoid, + const void *bonus); double gb_gpu_bytes(); enum { SPHERE_SPHERE, SPHERE_ELLIPSE, ELLIPSE_SPHERE, ELLIPSE_ELLIPSE }; /* ---------------------------------------------------------------------- */ -PairGayBerneGPU::PairGayBerneGPU(LAMMPS *lmp) : PairGayBerne(lmp), gpu_mode(GPU_FORCE) +PairGayBerneGPU::PairGayBerneGPU(LAMMPS *lmp) : PairGayBerne(lmp), + gpu_mode(GPU_FORCE) { - quat_nmax = 0; reinitflag = 0; - quat = nullptr; suffix_flag |= Suffix::GPU; GPU_EXTRA::gpu_ready(lmp->modify, lmp->error); } @@ -74,7 +80,6 @@ PairGayBerneGPU::~PairGayBerneGPU() { gb_gpu_clear(); cpu_time = 0.0; - memory->destroy(quat); } /* ---------------------------------------------------------------------- */ @@ -89,21 +94,8 @@ void PairGayBerneGPU::compute(int eflag, int vflag) bool success = true; int *ilist, *numneigh, **firstneigh; - if (nall > quat_nmax) { - quat_nmax = static_cast(1.1 * nall); - memory->grow(quat, quat_nmax, 4, "pair:quat"); - } AtomVecEllipsoid::Bonus *bonus = avec->bonus; int *ellipsoid = atom->ellipsoid; - for (int i = 0; i < nall; i++) { - int qi = ellipsoid[i]; - if (qi > -1) { - quat[i][0] = bonus[qi].quat[0]; - quat[i][1] = bonus[qi].quat[1]; - quat[i][2] = bonus[qi].quat[2]; - quat[i][3] = bonus[qi].quat[3]; - } - } if (gpu_mode != GPU_FORCE) { double sublo[3], subhi[3]; @@ -119,19 +111,24 @@ void PairGayBerneGPU::compute(int eflag, int vflag) } inum = atom->nlocal; firstneigh = - gb_gpu_compute_n(neighbor->ago, inum, nall, atom->x, atom->type, sublo, subhi, atom->tag, - atom->nspecial, atom->special, eflag, vflag, eflag_atom, vflag_atom, - host_start, &ilist, &numneigh, cpu_time, success, quat); + gb_gpu_compute_n(neighbor->ago, inum, nall, atom->x, atom->type, sublo, + subhi, atom->tag, atom->nspecial, atom->special, + eflag, vflag, eflag_atom, vflag_atom, + host_start, &ilist, &numneigh, cpu_time, success, + ellipsoid, bonus); } else { inum = list->inum; numneigh = list->numneigh; firstneigh = list->firstneigh; - ilist = gb_gpu_compute(neighbor->ago, inum, nall, atom->x, atom->type, list->ilist, numneigh, - firstneigh, eflag, vflag, eflag_atom, vflag_atom, host_start, cpu_time, - success, quat); + ilist = gb_gpu_compute(neighbor->ago, inum, nall, atom->x, atom->type, + list->ilist, numneigh, firstneigh, eflag, vflag, + eflag_atom, vflag_atom, host_start, cpu_time, + success, ellipsoid, bonus); } if (!success) error->one(FLERR, "Insufficient memory on accelerator"); + if (atom->molecular != Atom::ATOMIC && neighbor->ago == 0) + neighbor->build_topology(); if (host_start < inum) { cpu_time = platform::walltime(); cpu_compute(host_start, inum, eflag, vflag, ilist, numneigh, firstneigh); @@ -185,14 +182,13 @@ void PairGayBerneGPU::init_style() if (atom->molecular != Atom::ATOMIC) maxspecial = atom->maxspecial; int mnf = 5e-2 * neighbor->oneatom; int success = - gb_gpu_init(atom->ntypes + 1, gamma, upsilon, mu, shape2, well, cutsq, sigma, epsilon, lshape, - form, lj1, lj2, lj3, lj4, offset, force->special_lj, atom->nlocal, - atom->nlocal + atom->nghost, mnf, maxspecial, cell_size, gpu_mode, screen); + gb_gpu_init(atom->ntypes + 1, gamma, upsilon, mu, shape2, well, cutsq, + sigma, epsilon, lshape, form, lj1, lj2, lj3, lj4, offset, + force->special_lj, atom->nlocal, atom->nlocal + atom->nghost, + mnf, maxspecial, cell_size, gpu_mode, screen); GPU_EXTRA::check_flag(success, error, world); if (gpu_mode == GPU_FORCE) neighbor->add_request(this, NeighConst::REQ_FULL); - quat_nmax = static_cast(1.1 * (atom->nlocal + atom->nghost)); - memory->grow(quat, quat_nmax, 4, "pair:quat"); } /* ---------------------------------------------------------------------- */ @@ -200,12 +196,13 @@ void PairGayBerneGPU::init_style() double PairGayBerneGPU::memory_usage() { double bytes = Pair::memory_usage(); - return bytes + memory->usage(quat, quat_nmax) + gb_gpu_bytes(); + return bytes + gb_gpu_bytes(); } /* ---------------------------------------------------------------------- */ -void PairGayBerneGPU::cpu_compute(int start, int inum, int eflag, int /* vflag */, int *ilist, +void PairGayBerneGPU::cpu_compute(int start, int inum, int eflag, + int /* vflag */, int *ilist, int *numneigh, int **firstneigh) { int i, j, ii, jj, jnum, itype, jtype; diff --git a/src/GPU/pair_gayberne_gpu.h b/src/GPU/pair_gayberne_gpu.h index 89d21b9046..1ce760352c 100644 --- a/src/GPU/pair_gayberne_gpu.h +++ b/src/GPU/pair_gayberne_gpu.h @@ -38,8 +38,6 @@ class PairGayBerneGPU : public PairGayBerne { private: int gpu_mode; double cpu_time; - int quat_nmax; - double **quat; }; } // namespace LAMMPS_NS diff --git a/src/GPU/pair_hippo_gpu.cpp b/src/GPU/pair_hippo_gpu.cpp index 9d286d5db7..8287a7c09d 100644 --- a/src/GPU/pair_hippo_gpu.cpp +++ b/src/GPU/pair_hippo_gpu.cpp @@ -172,6 +172,15 @@ PairHippoGPU::~PairHippoGPU() hippo_gpu_clear(); } +/* ---------------------------------------------------------------------- */ + +void PairAmoebaGPU::compute(int eflag, int vflag) +{ + if (atom->molecular != Atom::ATOMIC && neighbor->ago == 0) + neighbor->build_topology(); + PairAmoeba::compute(eflag, vflag); +} + /* ---------------------------------------------------------------------- init specific to this pair style ------------------------------------------------------------------------- */ diff --git a/src/GPU/pair_hippo_gpu.h b/src/GPU/pair_hippo_gpu.h index d160446d77..50f362bafc 100644 --- a/src/GPU/pair_hippo_gpu.h +++ b/src/GPU/pair_hippo_gpu.h @@ -28,6 +28,7 @@ class PairHippoGPU : public PairAmoeba { public: PairHippoGPU(LAMMPS *lmp); ~PairHippoGPU() override; + void compute(int, int) override; void init_style() override; double memory_usage() override; diff --git a/src/GPU/pair_lj96_cut_gpu.cpp b/src/GPU/pair_lj96_cut_gpu.cpp index 5b1dd47340..f2371b14ef 100644 --- a/src/GPU/pair_lj96_cut_gpu.cpp +++ b/src/GPU/pair_lj96_cut_gpu.cpp @@ -106,6 +106,8 @@ void PairLJ96CutGPU::compute(int eflag, int vflag) } if (!success) error->one(FLERR, "Insufficient memory on accelerator"); + if (atom->molecular != Atom::ATOMIC && neighbor->ago == 0) + neighbor->build_topology(); if (host_start < inum) { cpu_time = platform::walltime(); cpu_compute(host_start, inum, eflag, vflag, ilist, numneigh, firstneigh); diff --git a/src/GPU/pair_lj_charmm_coul_charmm_gpu.cpp b/src/GPU/pair_lj_charmm_coul_charmm_gpu.cpp index d894d6acf1..dbaef3b929 100644 --- a/src/GPU/pair_lj_charmm_coul_charmm_gpu.cpp +++ b/src/GPU/pair_lj_charmm_coul_charmm_gpu.cpp @@ -101,6 +101,8 @@ void PairLJCharmmCoulCharmmGPU::compute(int eflag, int vflag) } if (!success) error->one(FLERR, "Insufficient memory on accelerator"); + if (atom->molecular != Atom::ATOMIC && neighbor->ago == 0) + neighbor->build_topology(); if (host_start < inum) { cpu_time = platform::walltime(); cpu_compute(host_start, inum, eflag, vflag, ilist, numneigh, firstneigh); diff --git a/src/GPU/pair_lj_charmm_coul_long_gpu.cpp b/src/GPU/pair_lj_charmm_coul_long_gpu.cpp index 5153ea0b37..87d4896bde 100644 --- a/src/GPU/pair_lj_charmm_coul_long_gpu.cpp +++ b/src/GPU/pair_lj_charmm_coul_long_gpu.cpp @@ -122,6 +122,8 @@ void PairLJCharmmCoulLongGPU::compute(int eflag, int vflag) } if (!success) error->one(FLERR, "Insufficient memory on accelerator"); + if (atom->molecular != Atom::ATOMIC && neighbor->ago == 0) + neighbor->build_topology(); if (host_start < inum) { cpu_time = platform::walltime(); cpu_compute(host_start, inum, eflag, vflag, ilist, numneigh, firstneigh); diff --git a/src/GPU/pair_lj_class2_coul_long_gpu.cpp b/src/GPU/pair_lj_class2_coul_long_gpu.cpp index 2de9586596..90a4682e8f 100644 --- a/src/GPU/pair_lj_class2_coul_long_gpu.cpp +++ b/src/GPU/pair_lj_class2_coul_long_gpu.cpp @@ -120,6 +120,8 @@ void PairLJClass2CoulLongGPU::compute(int eflag, int vflag) } if (!success) error->one(FLERR, "Insufficient memory on accelerator"); + if (atom->molecular != Atom::ATOMIC && neighbor->ago == 0) + neighbor->build_topology(); if (host_start < inum) { cpu_time = platform::walltime(); cpu_compute(host_start, inum, eflag, vflag, ilist, numneigh, firstneigh); diff --git a/src/GPU/pair_lj_class2_gpu.cpp b/src/GPU/pair_lj_class2_gpu.cpp index 7d7edb773d..9668c1d63a 100644 --- a/src/GPU/pair_lj_class2_gpu.cpp +++ b/src/GPU/pair_lj_class2_gpu.cpp @@ -106,6 +106,8 @@ void PairLJClass2GPU::compute(int eflag, int vflag) } if (!success) error->one(FLERR, "Insufficient memory on accelerator"); + if (atom->molecular != Atom::ATOMIC && neighbor->ago == 0) + neighbor->build_topology(); if (host_start < inum) { cpu_time = platform::walltime(); cpu_compute(host_start, inum, eflag, vflag, ilist, numneigh, firstneigh); diff --git a/src/GPU/pair_lj_cubic_gpu.cpp b/src/GPU/pair_lj_cubic_gpu.cpp index 4a1316a00a..bec2465b84 100644 --- a/src/GPU/pair_lj_cubic_gpu.cpp +++ b/src/GPU/pair_lj_cubic_gpu.cpp @@ -111,6 +111,8 @@ void PairLJCubicGPU::compute(int eflag, int vflag) } if (!success) error->one(FLERR, "Insufficient memory on accelerator"); + if (atom->molecular != Atom::ATOMIC && neighbor->ago == 0) + neighbor->build_topology(); if (host_start < inum) { cpu_time = platform::walltime(); cpu_compute(host_start, inum, eflag, vflag, ilist, numneigh, firstneigh); diff --git a/src/GPU/pair_lj_cut_coul_cut_gpu.cpp b/src/GPU/pair_lj_cut_coul_cut_gpu.cpp index 7bae62ff02..45f98d3ce8 100644 --- a/src/GPU/pair_lj_cut_coul_cut_gpu.cpp +++ b/src/GPU/pair_lj_cut_coul_cut_gpu.cpp @@ -109,6 +109,8 @@ void PairLJCutCoulCutGPU::compute(int eflag, int vflag) } if (!success) error->one(FLERR, "Insufficient memory on accelerator"); + if (atom->molecular != Atom::ATOMIC && neighbor->ago == 0) + neighbor->build_topology(); if (host_start < inum) { cpu_time = platform::walltime(); cpu_compute(host_start, inum, eflag, vflag, ilist, numneigh, firstneigh); diff --git a/src/GPU/pair_lj_cut_coul_debye_gpu.cpp b/src/GPU/pair_lj_cut_coul_debye_gpu.cpp index 9c598a7572..86732defb5 100644 --- a/src/GPU/pair_lj_cut_coul_debye_gpu.cpp +++ b/src/GPU/pair_lj_cut_coul_debye_gpu.cpp @@ -112,6 +112,8 @@ void PairLJCutCoulDebyeGPU::compute(int eflag, int vflag) } if (!success) error->one(FLERR, "Insufficient memory on accelerator"); + if (atom->molecular != Atom::ATOMIC && neighbor->ago == 0) + neighbor->build_topology(); if (host_start < inum) { cpu_time = platform::walltime(); cpu_compute(host_start, inum, eflag, vflag, ilist, numneigh, firstneigh); diff --git a/src/GPU/pair_lj_cut_coul_dsf_gpu.cpp b/src/GPU/pair_lj_cut_coul_dsf_gpu.cpp index 90c8b556dc..08d90b8b57 100644 --- a/src/GPU/pair_lj_cut_coul_dsf_gpu.cpp +++ b/src/GPU/pair_lj_cut_coul_dsf_gpu.cpp @@ -119,6 +119,8 @@ void PairLJCutCoulDSFGPU::compute(int eflag, int vflag) } if (!success) error->one(FLERR, "Insufficient memory on accelerator"); + if (atom->molecular != Atom::ATOMIC && neighbor->ago == 0) + neighbor->build_topology(); if (host_start < inum) { cpu_time = platform::walltime(); cpu_compute(host_start, inum, eflag, vflag, ilist, numneigh, firstneigh); diff --git a/src/GPU/pair_lj_cut_coul_long_gpu.cpp b/src/GPU/pair_lj_cut_coul_long_gpu.cpp index 5094bdc7c9..c70fe555d0 100644 --- a/src/GPU/pair_lj_cut_coul_long_gpu.cpp +++ b/src/GPU/pair_lj_cut_coul_long_gpu.cpp @@ -122,6 +122,8 @@ void PairLJCutCoulLongGPU::compute(int eflag, int vflag) } if (!success) error->one(FLERR, "Insufficient memory on accelerator"); + if (atom->molecular != Atom::ATOMIC && neighbor->ago == 0) + neighbor->build_topology(); if (host_start < inum) { cpu_time = platform::walltime(); cpu_compute(host_start, inum, eflag, vflag, ilist, numneigh, firstneigh); diff --git a/src/GPU/pair_lj_cut_coul_msm_gpu.cpp b/src/GPU/pair_lj_cut_coul_msm_gpu.cpp index c1aaa6323a..aa1fa45ec2 100644 --- a/src/GPU/pair_lj_cut_coul_msm_gpu.cpp +++ b/src/GPU/pair_lj_cut_coul_msm_gpu.cpp @@ -112,6 +112,8 @@ void PairLJCutCoulMSMGPU::compute(int eflag, int vflag) } if (!success) error->one(FLERR, "Insufficient memory on accelerator"); + if (atom->molecular != Atom::ATOMIC && neighbor->ago == 0) + neighbor->build_topology(); if (host_start < inum) { cpu_time = platform::walltime(); cpu_compute(host_start, inum, eflag, vflag, ilist, numneigh, firstneigh); diff --git a/src/GPU/pair_lj_cut_dipole_cut_gpu.cpp b/src/GPU/pair_lj_cut_dipole_cut_gpu.cpp index cac0582138..b71e526bf2 100644 --- a/src/GPU/pair_lj_cut_dipole_cut_gpu.cpp +++ b/src/GPU/pair_lj_cut_dipole_cut_gpu.cpp @@ -113,6 +113,8 @@ void PairLJCutDipoleCutGPU::compute(int eflag, int vflag) } if (!success) error->one(FLERR, "Insufficient memory on accelerator"); + if (atom->molecular != Atom::ATOMIC && neighbor->ago == 0) + neighbor->build_topology(); if (host_start < inum) { cpu_time = platform::walltime(); cpu_compute(host_start, inum, eflag, vflag, ilist, numneigh, firstneigh); diff --git a/src/GPU/pair_lj_cut_dipole_long_gpu.cpp b/src/GPU/pair_lj_cut_dipole_long_gpu.cpp index 9489a43389..df1a2d78ba 100644 --- a/src/GPU/pair_lj_cut_dipole_long_gpu.cpp +++ b/src/GPU/pair_lj_cut_dipole_long_gpu.cpp @@ -125,6 +125,8 @@ void PairLJCutDipoleLongGPU::compute(int eflag, int vflag) } if (!success) error->one(FLERR, "Insufficient memory on accelerator"); + if (atom->molecular != Atom::ATOMIC && neighbor->ago == 0) + neighbor->build_topology(); if (host_start < inum) { cpu_time = platform::walltime(); cpu_compute(host_start, inum, eflag, vflag, ilist, numneigh, firstneigh); diff --git a/src/GPU/pair_lj_cut_gpu.cpp b/src/GPU/pair_lj_cut_gpu.cpp index 422990e1cb..46dd67dc94 100644 --- a/src/GPU/pair_lj_cut_gpu.cpp +++ b/src/GPU/pair_lj_cut_gpu.cpp @@ -109,6 +109,8 @@ void PairLJCutGPU::compute(int eflag, int vflag) } if (!success) error->one(FLERR, "Insufficient memory on accelerator"); + if (atom->molecular != Atom::ATOMIC && neighbor->ago == 0) + neighbor->build_topology(); if (host_start < inum) { cpu_time = platform::walltime(); cpu_compute(host_start, inum, eflag, vflag, ilist, numneigh, firstneigh); diff --git a/src/GPU/pair_lj_cut_tip4p_long_gpu.cpp b/src/GPU/pair_lj_cut_tip4p_long_gpu.cpp index 3830e5dd06..d7eaf4b006 100644 --- a/src/GPU/pair_lj_cut_tip4p_long_gpu.cpp +++ b/src/GPU/pair_lj_cut_tip4p_long_gpu.cpp @@ -131,6 +131,8 @@ void PairLJCutTIP4PLongGPU::compute(int eflag, int vflag) success, atom->q, atom->nlocal, domain->boxlo, domain->prd); } if (!success) error->one(FLERR, "Insufficient memory on accelerator"); + if (atom->molecular != Atom::ATOMIC && neighbor->ago == 0) + neighbor->build_topology(); } /* ---------------------------------------------------------------------- diff --git a/src/GPU/pair_lj_expand_coul_long_gpu.cpp b/src/GPU/pair_lj_expand_coul_long_gpu.cpp index c9ffd0ac23..35cb18122a 100644 --- a/src/GPU/pair_lj_expand_coul_long_gpu.cpp +++ b/src/GPU/pair_lj_expand_coul_long_gpu.cpp @@ -123,6 +123,8 @@ void PairLJExpandCoulLongGPU::compute(int eflag, int vflag) } if (!success) error->one(FLERR, "Insufficient memory on accelerator"); + if (atom->molecular != Atom::ATOMIC && neighbor->ago == 0) + neighbor->build_topology(); if (host_start < inum) { cpu_time = platform::walltime(); cpu_compute(host_start, inum, eflag, vflag, ilist, numneigh, firstneigh); diff --git a/src/GPU/pair_lj_expand_gpu.cpp b/src/GPU/pair_lj_expand_gpu.cpp index 8d7dcf2c21..1e1eac603b 100644 --- a/src/GPU/pair_lj_expand_gpu.cpp +++ b/src/GPU/pair_lj_expand_gpu.cpp @@ -107,6 +107,8 @@ void PairLJExpandGPU::compute(int eflag, int vflag) } if (!success) error->one(FLERR, "Insufficient memory on accelerator"); + if (atom->molecular != Atom::ATOMIC && neighbor->ago == 0) + neighbor->build_topology(); if (host_start < inum) { cpu_time = platform::walltime(); cpu_compute(host_start, inum, eflag, vflag, ilist, numneigh, firstneigh); diff --git a/src/GPU/pair_lj_gromacs_gpu.cpp b/src/GPU/pair_lj_gromacs_gpu.cpp index 424bce480c..8bb901f961 100644 --- a/src/GPU/pair_lj_gromacs_gpu.cpp +++ b/src/GPU/pair_lj_gromacs_gpu.cpp @@ -108,6 +108,8 @@ void PairLJGromacsGPU::compute(int eflag, int vflag) } if (!success) error->one(FLERR, "Insufficient memory on accelerator"); + if (atom->molecular != Atom::ATOMIC && neighbor->ago == 0) + neighbor->build_topology(); if (host_start < inum) { cpu_time = platform::walltime(); cpu_compute(host_start, inum, eflag, vflag, ilist, numneigh, firstneigh); diff --git a/src/GPU/pair_lj_sf_dipole_sf_gpu.cpp b/src/GPU/pair_lj_sf_dipole_sf_gpu.cpp index 9bd5dc4749..4d8fbb5139 100644 --- a/src/GPU/pair_lj_sf_dipole_sf_gpu.cpp +++ b/src/GPU/pair_lj_sf_dipole_sf_gpu.cpp @@ -112,6 +112,8 @@ void PairLJSFDipoleSFGPU::compute(int eflag, int vflag) } if (!success) error->one(FLERR, "Insufficient memory on accelerator"); + if (atom->molecular != Atom::ATOMIC && neighbor->ago == 0) + neighbor->build_topology(); if (host_start < inum) { cpu_time = platform::walltime(); cpu_compute(host_start, inum, eflag, vflag, ilist, numneigh, firstneigh); diff --git a/src/GPU/pair_lj_smooth_gpu.cpp b/src/GPU/pair_lj_smooth_gpu.cpp index 8ae295282e..5451f4a4f4 100644 --- a/src/GPU/pair_lj_smooth_gpu.cpp +++ b/src/GPU/pair_lj_smooth_gpu.cpp @@ -113,6 +113,8 @@ void PairLJSmoothGPU::compute(int eflag, int vflag) } if (!success) error->one(FLERR, "Insufficient memory on accelerator"); + if (atom->molecular != Atom::ATOMIC && neighbor->ago == 0) + neighbor->build_topology(); if (host_start < inum) { cpu_time = platform::walltime(); cpu_compute(host_start, inum, eflag, vflag, ilist, numneigh, firstneigh); diff --git a/src/GPU/pair_lj_spica_coul_long_gpu.cpp b/src/GPU/pair_lj_spica_coul_long_gpu.cpp index b315b8cc57..4317c04220 100644 --- a/src/GPU/pair_lj_spica_coul_long_gpu.cpp +++ b/src/GPU/pair_lj_spica_coul_long_gpu.cpp @@ -125,6 +125,8 @@ void PairLJSPICACoulLongGPU::compute(int eflag, int vflag) } if (!success) error->one(FLERR, "Insufficient memory on accelerator"); + if (atom->molecular != Atom::ATOMIC && neighbor->ago == 0) + neighbor->build_topology(); if (host_start < inum) { cpu_time = platform::walltime(); if (evflag) { diff --git a/src/GPU/pair_lj_spica_gpu.cpp b/src/GPU/pair_lj_spica_gpu.cpp index 71756a8c26..d531e27284 100644 --- a/src/GPU/pair_lj_spica_gpu.cpp +++ b/src/GPU/pair_lj_spica_gpu.cpp @@ -110,6 +110,8 @@ void PairLJSPICAGPU::compute(int eflag, int vflag) } if (!success) error->one(FLERR, "Insufficient memory on accelerator"); + if (atom->molecular != Atom::ATOMIC && neighbor->ago == 0) + neighbor->build_topology(); if (host_start < inum) { cpu_time = platform::walltime(); if (evflag) { diff --git a/src/GPU/pair_mie_cut_gpu.cpp b/src/GPU/pair_mie_cut_gpu.cpp index 075546588a..0dabf9f3e2 100644 --- a/src/GPU/pair_mie_cut_gpu.cpp +++ b/src/GPU/pair_mie_cut_gpu.cpp @@ -107,6 +107,8 @@ void PairMIECutGPU::compute(int eflag, int vflag) } if (!success) error->one(FLERR, "Insufficient memory on accelerator"); + if (atom->molecular != Atom::ATOMIC && neighbor->ago == 0) + neighbor->build_topology(); if (host_start < inum) { cpu_time = platform::walltime(); cpu_compute(host_start, inum, eflag, vflag, ilist, numneigh, firstneigh); diff --git a/src/GPU/pair_morse_gpu.cpp b/src/GPU/pair_morse_gpu.cpp index b0ac2cce14..570027c1d8 100644 --- a/src/GPU/pair_morse_gpu.cpp +++ b/src/GPU/pair_morse_gpu.cpp @@ -105,6 +105,8 @@ void PairMorseGPU::compute(int eflag, int vflag) } if (!success) error->one(FLERR, "Insufficient memory on accelerator"); + if (atom->molecular != Atom::ATOMIC && neighbor->ago == 0) + neighbor->build_topology(); if (host_start < inum) { cpu_time = platform::walltime(); cpu_compute(host_start, inum, eflag, vflag, ilist, numneigh, firstneigh); diff --git a/src/GPU/pair_resquared_gpu.cpp b/src/GPU/pair_resquared_gpu.cpp index c0e700c5e6..8c1d1cec17 100644 --- a/src/GPU/pair_resquared_gpu.cpp +++ b/src/GPU/pair_resquared_gpu.cpp @@ -35,21 +35,28 @@ using namespace LAMMPS_NS; // External functions from cuda library for atom decomposition -int re_gpu_init(const int ntypes, double **shape, double **well, double **cutsq, double **sigma, - double **epsilon, int **form, double **host_lj1, double **host_lj2, - double **host_lj3, double **host_lj4, double **offset, double *special_lj, - const int nlocal, const int nall, const int max_nbors, const int maxspecial, - const double cell_size, int &gpu_mode, FILE *screen); +int re_gpu_init(const int ntypes, double **shape, double **well, double **cutsq, + double **sigma, double **epsilon, int **form, + double **host_lj1, double **host_lj2, double **host_lj3, + double **host_lj4, double **offset, double *special_lj, + const int nlocal, const int nall, const int max_nbors, + const int maxspecial, const double cell_size, int &gpu_mode, + FILE *screen); void re_gpu_clear(); -int **re_gpu_compute_n(const int ago, const int inum, const int nall, double **host_x, - int *host_type, double *sublo, double *subhi, tagint *tag, int **nspecial, - tagint **special, const bool eflag, const bool vflag, const bool eatom, - const bool vatom, int &host_start, int **ilist, int **jnum, - const double cpu_time, bool &success, double **host_quat); -int *re_gpu_compute(const int ago, const int inum, const int nall, double **host_x, int *host_type, - int *ilist, int *numj, int **firstneigh, const bool eflag, const bool vflag, - const bool eatom, const bool vatom, int &host_start, const double cpu_time, - bool &success, double **host_quat); +int **re_gpu_compute_n(const int ago, const int inum, const int nall, + double **host_x, int *host_type, double *sublo, + double *subhi, tagint *tag, int **nspecial, + tagint **special, const bool eflag, const bool vflag, + const bool eatom, const bool vatom, int &host_start, + int **ilist, int **jnum, const double cpu_time, + bool &success, const int *ellipsoid, + const void *bonus); +int *re_gpu_compute(const int ago, const int inum, const int nall, + double **host_x, int *host_type, int *ilist, int *numj, + int **firstneigh, const bool eflag, const bool vflag, + const bool eatom, const bool vatom, int &host_start, + const double cpu_time, bool &success, const int *ellipsoid, + const void *bonus); double re_gpu_bytes(); enum { SPHERE_SPHERE, SPHERE_ELLIPSE, ELLIPSE_SPHERE, ELLIPSE_ELLIPSE }; @@ -61,8 +68,6 @@ PairRESquaredGPU::PairRESquaredGPU(LAMMPS *lmp) : PairRESquared(lmp), gpu_mode(G reinitflag = 0; avec = dynamic_cast(atom->style_match("ellipsoid")); if (!avec) error->all(FLERR, "Pair resquared/gpu requires atom style ellipsoid"); - quat_nmax = 0; - quat = nullptr; suffix_flag |= Suffix::GPU; GPU_EXTRA::gpu_ready(lmp->modify, lmp->error); } @@ -75,7 +80,6 @@ PairRESquaredGPU::~PairRESquaredGPU() { re_gpu_clear(); cpu_time = 0.0; - memory->destroy(quat); } /* ---------------------------------------------------------------------- */ @@ -90,21 +94,8 @@ void PairRESquaredGPU::compute(int eflag, int vflag) bool success = true; int *ilist, *numneigh, **firstneigh; - if (nall > quat_nmax) { - quat_nmax = static_cast(1.1 * nall); - memory->grow(quat, quat_nmax, 4, "pair:quat"); - } AtomVecEllipsoid::Bonus *bonus = avec->bonus; int *ellipsoid = atom->ellipsoid; - for (int i = 0; i < nall; i++) { - int qi = ellipsoid[i]; - if (qi > -1) { - quat[i][0] = bonus[qi].quat[0]; - quat[i][1] = bonus[qi].quat[1]; - quat[i][2] = bonus[qi].quat[2]; - quat[i][3] = bonus[qi].quat[3]; - } - } if (gpu_mode != GPU_FORCE) { double sublo[3], subhi[3]; @@ -120,19 +111,24 @@ void PairRESquaredGPU::compute(int eflag, int vflag) } inum = atom->nlocal; firstneigh = - re_gpu_compute_n(neighbor->ago, inum, nall, atom->x, atom->type, sublo, subhi, atom->tag, - atom->nspecial, atom->special, eflag, vflag, eflag_atom, vflag_atom, - host_start, &ilist, &numneigh, cpu_time, success, quat); + re_gpu_compute_n(neighbor->ago, inum, nall, atom->x, atom->type, sublo, + subhi, atom->tag, atom->nspecial, atom->special, + eflag, vflag, eflag_atom, vflag_atom, host_start, + &ilist, &numneigh, cpu_time, success, ellipsoid, + bonus); } else { inum = list->inum; numneigh = list->numneigh; firstneigh = list->firstneigh; - ilist = re_gpu_compute(neighbor->ago, inum, nall, atom->x, atom->type, list->ilist, numneigh, - firstneigh, eflag, vflag, eflag_atom, vflag_atom, host_start, cpu_time, - success, quat); + ilist = re_gpu_compute(neighbor->ago, inum, nall, atom->x, atom->type, + list->ilist, numneigh, firstneigh, eflag, vflag, + eflag_atom, vflag_atom, host_start, cpu_time, + success, ellipsoid, bonus); } if (!success) error->one(FLERR, "Insufficient memory on accelerator"); + if (atom->molecular != Atom::ATOMIC && neighbor->ago == 0) + neighbor->build_topology(); if (host_start < inum) { cpu_time = platform::walltime(); cpu_compute(host_start, inum, eflag, vflag, ilist, numneigh, firstneigh); @@ -184,14 +180,13 @@ void PairRESquaredGPU::init_style() if (atom->molecular != Atom::ATOMIC) maxspecial = atom->maxspecial; int mnf = 5e-2 * neighbor->oneatom; int success = - re_gpu_init(atom->ntypes + 1, shape1, well, cutsq, sigma, epsilon, form, lj1, lj2, lj3, lj4, - offset, force->special_lj, atom->nlocal, atom->nlocal + atom->nghost, mnf, - maxspecial, cell_size, gpu_mode, screen); + re_gpu_init(atom->ntypes + 1, shape1, well, cutsq, sigma, epsilon, form, + lj1, lj2, lj3, lj4, offset, force->special_lj, atom->nlocal, + atom->nlocal + atom->nghost, mnf, maxspecial, cell_size, + gpu_mode, screen); GPU_EXTRA::check_flag(success, error, world); if (gpu_mode == GPU_FORCE) neighbor->add_request(this, NeighConst::REQ_FULL); - quat_nmax = static_cast(1.1 * (atom->nlocal + atom->nghost)); - memory->grow(quat, quat_nmax, 4, "pair:quat"); } /* ---------------------------------------------------------------------- */ @@ -199,7 +194,7 @@ void PairRESquaredGPU::init_style() double PairRESquaredGPU::memory_usage() { double bytes = Pair::memory_usage(); - return bytes + memory->usage(quat, quat_nmax) + re_gpu_bytes(); + return bytes + re_gpu_bytes(); } /* ---------------------------------------------------------------------- */ diff --git a/src/GPU/pair_resquared_gpu.h b/src/GPU/pair_resquared_gpu.h index 6d79952c39..825655a61d 100644 --- a/src/GPU/pair_resquared_gpu.h +++ b/src/GPU/pair_resquared_gpu.h @@ -38,8 +38,6 @@ class PairRESquaredGPU : public PairRESquared { private: int gpu_mode; double cpu_time; - int quat_nmax; - double **quat; }; } // namespace LAMMPS_NS diff --git a/src/GPU/pair_soft_gpu.cpp b/src/GPU/pair_soft_gpu.cpp index 973e82c13a..9d406d1eaa 100644 --- a/src/GPU/pair_soft_gpu.cpp +++ b/src/GPU/pair_soft_gpu.cpp @@ -108,6 +108,8 @@ void PairSoftGPU::compute(int eflag, int vflag) } if (!success) error->one(FLERR, "Insufficient memory on accelerator"); + if (atom->molecular != Atom::ATOMIC && neighbor->ago == 0) + neighbor->build_topology(); if (host_start < inum) { cpu_time = platform::walltime(); cpu_compute(host_start, inum, eflag, vflag, ilist, numneigh, firstneigh); diff --git a/src/GPU/pair_sw_gpu.cpp b/src/GPU/pair_sw_gpu.cpp index 67c52e0602..7645218a85 100644 --- a/src/GPU/pair_sw_gpu.cpp +++ b/src/GPU/pair_sw_gpu.cpp @@ -114,6 +114,8 @@ void PairSWGPU::compute(int eflag, int vflag) success); } if (!success) error->one(FLERR, "Insufficient memory on accelerator"); + if (atom->molecular != Atom::ATOMIC && neighbor->ago == 0) + neighbor->build_topology(); } /* ---------------------------------------------------------------------- */ diff --git a/src/GPU/pair_table_gpu.cpp b/src/GPU/pair_table_gpu.cpp index 6615710b8a..ec927a7845 100644 --- a/src/GPU/pair_table_gpu.cpp +++ b/src/GPU/pair_table_gpu.cpp @@ -107,6 +107,8 @@ void PairTableGPU::compute(int eflag, int vflag) } if (!success) error->one(FLERR, "Insufficient memory on accelerator"); + if (atom->molecular != Atom::ATOMIC && neighbor->ago == 0) + neighbor->build_topology(); if (host_start < inum) { cpu_time = platform::walltime(); cpu_compute(host_start, inum, eflag, vflag, ilist, numneigh, firstneigh); diff --git a/src/GPU/pair_tersoff_gpu.cpp b/src/GPU/pair_tersoff_gpu.cpp index 9f0c8fa883..8610a3880c 100644 --- a/src/GPU/pair_tersoff_gpu.cpp +++ b/src/GPU/pair_tersoff_gpu.cpp @@ -118,6 +118,8 @@ void PairTersoffGPU::compute(int eflag, int vflag) cpu_time, success); } if (!success) error->one(FLERR, "Insufficient memory on accelerator"); + if (atom->molecular != Atom::ATOMIC && neighbor->ago == 0) + neighbor->build_topology(); } /* ---------------------------------------------------------------------- */ diff --git a/src/GPU/pair_tersoff_mod_gpu.cpp b/src/GPU/pair_tersoff_mod_gpu.cpp index 15bfc9a85e..1bb09c1403 100644 --- a/src/GPU/pair_tersoff_mod_gpu.cpp +++ b/src/GPU/pair_tersoff_mod_gpu.cpp @@ -117,6 +117,8 @@ void PairTersoffMODGPU::compute(int eflag, int vflag) host_start, cpu_time, success); } if (!success) error->one(FLERR, "Insufficient memory on accelerator"); + if (atom->molecular != Atom::ATOMIC && neighbor->ago == 0) + neighbor->build_topology(); } /* ---------------------------------------------------------------------- */ diff --git a/src/GPU/pair_tersoff_zbl_gpu.cpp b/src/GPU/pair_tersoff_zbl_gpu.cpp index 68b0d9dfa7..8d5e05ce4c 100644 --- a/src/GPU/pair_tersoff_zbl_gpu.cpp +++ b/src/GPU/pair_tersoff_zbl_gpu.cpp @@ -121,6 +121,8 @@ void PairTersoffZBLGPU::compute(int eflag, int vflag) host_start, cpu_time, success); } if (!success) error->one(FLERR, "Insufficient memory on accelerator"); + if (atom->molecular != Atom::ATOMIC && neighbor->ago == 0) + neighbor->build_topology(); } /* ---------------------------------------------------------------------- */ diff --git a/src/GPU/pair_ufm_gpu.cpp b/src/GPU/pair_ufm_gpu.cpp index 099bfe1e63..d1c099f9fb 100644 --- a/src/GPU/pair_ufm_gpu.cpp +++ b/src/GPU/pair_ufm_gpu.cpp @@ -111,6 +111,8 @@ void PairUFMGPU::compute(int eflag, int vflag) } if (!success) error->one(FLERR, "Insufficient memory on accelerator"); + if (atom->molecular != Atom::ATOMIC && neighbor->ago == 0) + neighbor->build_topology(); if (host_start < inum) { cpu_time = platform::walltime(); cpu_compute(host_start, inum, eflag, vflag, ilist, numneigh, firstneigh); diff --git a/src/GPU/pair_vashishta_gpu.cpp b/src/GPU/pair_vashishta_gpu.cpp index 0fb0491ad3..38ad2b3c57 100644 --- a/src/GPU/pair_vashishta_gpu.cpp +++ b/src/GPU/pair_vashishta_gpu.cpp @@ -116,6 +116,8 @@ void PairVashishtaGPU::compute(int eflag, int vflag) cpu_time, success); } if (!success) error->one(FLERR, "Insufficient memory on accelerator"); + if (atom->molecular != Atom::ATOMIC && neighbor->ago == 0) + neighbor->build_topology(); } /* ---------------------------------------------------------------------- */ diff --git a/src/GPU/pair_yukawa_colloid_gpu.cpp b/src/GPU/pair_yukawa_colloid_gpu.cpp index 8701a9ee80..c1e785380d 100644 --- a/src/GPU/pair_yukawa_colloid_gpu.cpp +++ b/src/GPU/pair_yukawa_colloid_gpu.cpp @@ -108,6 +108,8 @@ void PairYukawaColloidGPU::compute(int eflag, int vflag) } if (!success) error->one(FLERR, "Insufficient memory on accelerator"); + if (atom->molecular != Atom::ATOMIC && neighbor->ago == 0) + neighbor->build_topology(); if (host_start < inum) { cpu_time = platform::walltime(); cpu_compute(host_start, inum, eflag, vflag, ilist, numneigh, firstneigh); diff --git a/src/GPU/pair_yukawa_gpu.cpp b/src/GPU/pair_yukawa_gpu.cpp index e2caef9515..b27361e32d 100644 --- a/src/GPU/pair_yukawa_gpu.cpp +++ b/src/GPU/pair_yukawa_gpu.cpp @@ -106,6 +106,8 @@ void PairYukawaGPU::compute(int eflag, int vflag) } if (!success) error->one(FLERR, "Insufficient memory on accelerator"); + if (atom->molecular != Atom::ATOMIC && neighbor->ago == 0) + neighbor->build_topology(); if (host_start < inum) { cpu_time = platform::walltime(); cpu_compute(host_start, inum, eflag, vflag, ilist, numneigh, firstneigh); diff --git a/src/GPU/pair_zbl_gpu.cpp b/src/GPU/pair_zbl_gpu.cpp index cbb2c198f7..a1fb3e4663 100644 --- a/src/GPU/pair_zbl_gpu.cpp +++ b/src/GPU/pair_zbl_gpu.cpp @@ -108,6 +108,8 @@ void PairZBLGPU::compute(int eflag, int vflag) } if (!success) error->one(FLERR, "Insufficient memory on accelerator"); + if (atom->molecular != Atom::ATOMIC && neighbor->ago == 0) + neighbor->build_topology(); if (host_start < inum) { cpu_time = platform::walltime(); cpu_compute(host_start, inum, eflag, vflag, ilist, numneigh, firstneigh); diff --git a/src/MAKE/OPTIONS/Makefile.oneapi b/src/MAKE/OPTIONS/Makefile.oneapi index d34f0900c6..7f450d5340 100644 --- a/src/MAKE/OPTIONS/Makefile.oneapi +++ b/src/MAKE/OPTIONS/Makefile.oneapi @@ -6,16 +6,16 @@ SHELL = /bin/sh # compiler/linker settings # specify flags and libraries needed for your compiler -CC = mpiicpc -std=c++11 -OPTFLAGS = -xHost -O2 -fp-model fast=2 -no-prec-div -qoverride-limits -CCFLAGS = -qopenmp -qopenmp-simd -qno-offload -ansi-alias -restrict \ +CC = mpiicpc -cxx=icpx -std=c++11 +OPTFLAGS = -xHost -O2 -ffast-math -freciprocal-math +CCFLAGS = -qopenmp-simd -qopenmp -ansi-alias \ -DLMP_INTEL_USELRT -DLMP_USE_MKL_RNG $(OPTFLAGS) \ -I$(MKLROOT)/include SHFLAGS = -fPIC DEPFLAGS = -M -LINK = mpiicpc -std=c++11 -LINKFLAGS = -qopenmp -qopenmp-simd $(OPTFLAGS) -L$(MKLROOT)/lib/intel64/ +LINK = mpiicpc -cxx=icpx -std=c++11 +LINKFLAGS = -qopenmp-simd -qopenmp $(OPTFLAGS) -L$(MKLROOT)/lib/intel64/ LIB = -ltbbmalloc -lmkl_intel_ilp64 -lmkl_sequential -lmkl_core SIZE = size diff --git a/src/neighbor.cpp b/src/neighbor.cpp index 05371c8259..90e0a81fd0 100644 --- a/src/neighbor.cpp +++ b/src/neighbor.cpp @@ -291,6 +291,10 @@ Neighbor::~Neighbor() void Neighbor::init() { + #ifdef LMP_GPU + overlap_topo = 0; + #endif + int i,j,n; ncalls = ndanger = 0; @@ -2434,7 +2438,13 @@ void Neighbor::build(int topoflag) // build topology lists for bonds/angles/etc + #ifdef LMP_GPU + if (overlap_topo == 0) { + if ((atom->molecular != Atom::ATOMIC) && topoflag) build_topology(); + } + #else if ((atom->molecular != Atom::ATOMIC) && topoflag) build_topology(); + #endif } /* ---------------------------------------------------------------------- @@ -2817,6 +2827,17 @@ int Neighbor::exclude_setting() return exclude; } +/* ---------------------------------------------------------------------- + If nonzero, call build_topology from GPU styles instead to overlap comp +------------------------------------------------------------------------- */ + +#ifdef LMP_GPU +void Neighbor::set_overlap_topo(int s) +{ + overlap_topo = s; +} +#endif + /* ---------------------------------------------------------------------- check if any of the old requested neighbor lists are full ------------------------------------------------------------------------- */ diff --git a/src/neighbor.h b/src/neighbor.h index 241f44be06..dd638880c7 100644 --- a/src/neighbor.h +++ b/src/neighbor.h @@ -155,6 +155,12 @@ class Neighbor : protected Pointers { void exclusion_group_group_delete(int, int); // rm a group-group exclusion int exclude_setting(); // return exclude value to accelerator pkg + // Option to call build_topology from gpu styles instead for overlapped comp + #ifdef LMP_GPU + void set_overlap_topo(int); + int overlap_topo; // 0 for default/old non-overlap mode + #endif + // find a neighbor list based on requestor NeighList *find_list(void *, const int id = 0) const; // find a neighbor request based on requestor From 2627f60a3910136d586e3dad6d186e7a67257af6 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 6 Mar 2023 08:10:30 -0500 Subject: [PATCH 31/44] fix cut-n-paste error --- src/GPU/pair_hippo_gpu.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/GPU/pair_hippo_gpu.cpp b/src/GPU/pair_hippo_gpu.cpp index 8287a7c09d..eb835b5f27 100644 --- a/src/GPU/pair_hippo_gpu.cpp +++ b/src/GPU/pair_hippo_gpu.cpp @@ -174,7 +174,7 @@ PairHippoGPU::~PairHippoGPU() /* ---------------------------------------------------------------------- */ -void PairAmoebaGPU::compute(int eflag, int vflag) +void PairHippoGPU::compute(int eflag, int vflag) { if (atom->molecular != Atom::ATOMIC && neighbor->ago == 0) neighbor->build_topology(); From d7c783560ae4a09601b42d24d2e76e819f7cace4 Mon Sep 17 00:00:00 2001 From: "W. Michael Brown" Date: Mon, 6 Mar 2023 22:10:19 -0800 Subject: [PATCH 32/44] GPU Package: Fixing out of bounds memory access issues with special kernel unroll optimizations. --- lib/gpu/lal_neighbor_gpu.cu | 30 +++++++++++++++++------------- 1 file changed, 17 insertions(+), 13 deletions(-) diff --git a/lib/gpu/lal_neighbor_gpu.cu b/lib/gpu/lal_neighbor_gpu.cu index 49173c4c97..a7506fc5c3 100644 --- a/lib/gpu/lal_neighbor_gpu.cu +++ b/lib/gpu/lal_neighbor_gpu.cu @@ -507,27 +507,27 @@ __kernel void kernel_special(__global int *dev_nbor, if (ii 0 @@ -537,16 +537,19 @@ __kernel void kernel_special(__global int *dev_nbor, } #endif - for ( ; list Date: Tue, 7 Mar 2023 12:07:56 -0500 Subject: [PATCH 33/44] update precomputed constants. apply clang-format --- src/DIELECTRIC/fix_polarize_bem_gmres.cpp | 22 +++++++++---------- src/DIELECTRIC/fix_polarize_bem_icc.cpp | 26 +++++++++++------------ 2 files changed, 24 insertions(+), 24 deletions(-) diff --git a/src/DIELECTRIC/fix_polarize_bem_gmres.cpp b/src/DIELECTRIC/fix_polarize_bem_gmres.cpp index dafe4dc8e0..b11ac7e482 100644 --- a/src/DIELECTRIC/fix_polarize_bem_gmres.cpp +++ b/src/DIELECTRIC/fix_polarize_bem_gmres.cpp @@ -61,7 +61,7 @@ using namespace LAMMPS_NS; using namespace FixConst; -using MathConst::MY_PI; +using MathConst::MY_4PI; /* ---------------------------------------------------------------------- */ @@ -311,13 +311,13 @@ void FixPolarizeBEMGMRES::setup(int /*vflag*/) epsilon0e2q = 1.0; if (strcmp(update->unit_style, "real") == 0) - epsilon0e2q = 0.000240263377163643 * (4 * MY_PI); + epsilon0e2q = 0.000240263377163643 * MY_4PI; else if (strcmp(update->unit_style, "metal") == 0) - epsilon0e2q = 0.00553386738300813 * (4 * MY_PI); + epsilon0e2q = 0.00553386738300813 * MY_4PI; else if (strcmp(update->unit_style, "si") == 0) - epsilon0e2q = 8.854187812813e-12 * (4 * MY_PI); + epsilon0e2q = 8.854187812813e-12 * MY_4PI; else if (strcmp(update->unit_style, "nano") == 0) - epsilon0e2q = 0.000345866711328125 * (4 * MY_PI); + epsilon0e2q = 0.000345866711328125 * MY_4PI; else if (strcmp(update->unit_style, "lj") != 0) error->all(FLERR, "Only unit styles 'lj', 'real', 'metal', 'si' and 'nano' are supported"); @@ -403,7 +403,7 @@ void FixPolarizeBEMGMRES::compute_induced_charges() } double ndotE = epsilon0e2q * (Ex * norm[i][0] + Ey * norm[i][1] + Ez * norm[i][2]) / epsilon[i]; double sigma_f = q[i] / area[i]; - buffer[idx] = (1 - em[i]) * sigma_f - ed[i] * ndotE / (4 * MY_PI); + buffer[idx] = (1 - em[i]) * sigma_f - ed[i] * ndotE / MY_4PI; } MPI_Allreduce(buffer, rhs, num_induced_charges, MPI_DOUBLE, MPI_SUM, world); @@ -464,11 +464,11 @@ void FixPolarizeBEMGMRES::compute_induced_charges() int ncount = group->count(igroup); double sum = 0; MPI_Allreduce(&tmp, &sum, 1, MPI_DOUBLE, MPI_SUM, world); - double qboundave = sum/(double)ncount; + double qboundave = sum / (double) ncount; for (int i = 0; i < nlocal; i++) { if (!(mask[i] & groupbit)) continue; - q[i] -= qboundave; + q[i] -= qboundave; } } @@ -693,7 +693,7 @@ void FixPolarizeBEMGMRES::apply_operator(double *w, double *Aw, int /*n*/) Ez += efield_kspace[i][2]; } double ndotE = epsilon0e2q * (Ex * norm[i][0] + Ey * norm[i][1] + Ez * norm[i][2]) / epsilon[i]; - buffer[idx] = em[i] * w[idx] + ed[i] * ndotE / (4 * MY_PI); + buffer[idx] = em[i] * w[idx] + ed[i] * ndotE / MY_4PI; } MPI_Allreduce(buffer, Aw, num_induced_charges, MPI_DOUBLE, MPI_SUM, world); @@ -765,8 +765,8 @@ void FixPolarizeBEMGMRES::update_residual(double *w, double *r, int /*n*/) Ey += efield_kspace[i][1]; Ez += efield_kspace[i][2]; } - double ndotE = epsilon0e2q * (Ex * norm[i][0] + Ey * norm[i][1] + Ez * norm[i][2]) / - epsilon[i] / (4 * MY_PI); + double ndotE = + epsilon0e2q * (Ex * norm[i][0] + Ey * norm[i][1] + Ez * norm[i][2]) / epsilon[i] / MY_4PI; double sigma_f = q[i] / area[i]; buffer[idx] = (1 - em[i]) * sigma_f - em[i] * w[idx] - ed[i] * ndotE; } diff --git a/src/DIELECTRIC/fix_polarize_bem_icc.cpp b/src/DIELECTRIC/fix_polarize_bem_icc.cpp index 034ada48ab..697d45f416 100644 --- a/src/DIELECTRIC/fix_polarize_bem_icc.cpp +++ b/src/DIELECTRIC/fix_polarize_bem_icc.cpp @@ -49,7 +49,8 @@ using namespace LAMMPS_NS; using namespace FixConst; -using MathConst::MY_PI; +using MathConst::MY_2PI; +using MathConst::MY_4PI; /* ---------------------------------------------------------------------- */ @@ -214,13 +215,13 @@ void FixPolarizeBEMICC::setup(int /*vflag*/) epsilon0e2q = 1.0; if (strcmp(update->unit_style, "real") == 0) - epsilon0e2q = 0.000240263377163643 * (4 * MY_PI); + epsilon0e2q = 0.000240263377163643 * MY_4PI; else if (strcmp(update->unit_style, "metal") == 0) - epsilon0e2q = 0.00553386738300813 * (4 * MY_PI); + epsilon0e2q = 0.00553386738300813 * MY_4PI; else if (strcmp(update->unit_style, "si") == 0) - epsilon0e2q = 8.854187812813e-12 * (4 * MY_PI); + epsilon0e2q = 8.854187812813e-12 * MY_4PI; else if (strcmp(update->unit_style, "nano") == 0) - epsilon0e2q = 0.000345866711328125 * (4 * MY_PI); + epsilon0e2q = 0.000345866711328125 * MY_4PI; else if (strcmp(update->unit_style, "lj") != 0) error->all(FLERR, "Only unit styles 'lj', 'real', 'metal', 'si' and 'nano' are supported"); @@ -286,8 +287,8 @@ void FixPolarizeBEMICC::compute_induced_charges() } // divide (Ex,Ey,Ez) by epsilon[i] here - double ndotE = epsilon0e2q * (Ex * norm[i][0] + Ey * norm[i][1] + Ez * norm[i][2]) / - epsilon[i] / (2 * MY_PI); + double ndotE = + epsilon0e2q * (Ex * norm[i][0] + Ey * norm[i][1] + Ez * norm[i][2]) / epsilon[i] / MY_2PI; double q_free = q[i]; double q_bound = 0; q_bound = (1.0 / em[i] - 1) * q_free - (ed[i] / (2 * em[i])) * ndotE * area[i]; @@ -326,8 +327,8 @@ void FixPolarizeBEMICC::compute_induced_charges() // note the area[i] is included here to ensure correct charge unit // for direct use in force/efield compute - double ndotE = epsilon0e2q * (Ex * norm[i][0] + Ey * norm[i][1] + Ez * norm[i][2]) / - (4 * MY_PI) / epsilon[i]; + double ndotE = + epsilon0e2q * (Ex * norm[i][0] + Ey * norm[i][1] + Ez * norm[i][2]) / MY_4PI / epsilon[i]; double q_bound = q_scaled[i] - q_free; q_bound = (1 - omega) * q_bound + omega * ((1.0 / em[i] - 1) * q_free - (ed[i] / em[i]) * ndotE * area[i]); @@ -343,7 +344,7 @@ void FixPolarizeBEMICC::compute_induced_charges() // hence there's no epsilon_1 in the factor f //double dot = (Ex*norm[i][0] + Ey*norm[i][1] + Ez*norm[i][2]); - //double f = (ed[i] / (2 * em[i])) / (2*MY_PI); + //double f = (ed[i] / (2 * em[i])) / MY_2PI; //q[i] = (1 - omega) * q[i] - omega * epsilon0 * f * dot * area[i]; double delta = fabs(qtmp - q_bound); @@ -378,11 +379,11 @@ void FixPolarizeBEMICC::compute_induced_charges() int ncount = group->count(igroup); double sum = 0; MPI_Allreduce(&tmp, &sum, 1, MPI_DOUBLE, MPI_SUM, world); - double qboundave = sum/(double)ncount; + double qboundave = sum / (double) ncount; for (int i = 0; i < nlocal; i++) { if (!(mask[i] & groupbit)) continue; - q[i] -= qboundave; + q[i] -= qboundave; } } @@ -467,7 +468,6 @@ void FixPolarizeBEMICC::unpack_forward_comm(int n, int first, double *buf) for (m = 0, i = first; m < n; m++, i++) atom->q_scaled[i] = buf[m]; } - /* ---------------------------------------------------------------------- set dielectric params for the atoms in the group ------------------------------------------------------------------------- */ From 353e0820e32e229ddaee15ef4216326542bce6df Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 7 Mar 2023 12:26:43 -0500 Subject: [PATCH 34/44] capture log files for dielectric examples --- examples/PACKAGES/dielectric/data.sphere | 2 +- examples/PACKAGES/dielectric/in.confined | 10 +- examples/PACKAGES/dielectric/in.nopbc | 8 +- .../log.07Mar23.confined.gmres.g++.1 | 187 +++++++++++++++++ .../log.07Mar23.confined.gmres.g++.4 | 187 +++++++++++++++++ .../dielectric/log.07Mar23.confined.icc.g++.1 | 189 ++++++++++++++++++ .../dielectric/log.07Mar23.confined.icc.g++.4 | 189 ++++++++++++++++++ .../dielectric/log.07Mar23.nopbc.gmres.g++.1 | 131 ++++++++++++ .../dielectric/log.07Mar23.nopbc.gmres.g++.4 | 131 ++++++++++++ .../dielectric/log.07Mar23.nopbc.icc.g++.1 | 132 ++++++++++++ .../dielectric/log.07Mar23.nopbc.icc.g++.4 | 132 ++++++++++++ 11 files changed, 1288 insertions(+), 10 deletions(-) create mode 100644 examples/PACKAGES/dielectric/log.07Mar23.confined.gmres.g++.1 create mode 100644 examples/PACKAGES/dielectric/log.07Mar23.confined.gmres.g++.4 create mode 100644 examples/PACKAGES/dielectric/log.07Mar23.confined.icc.g++.1 create mode 100644 examples/PACKAGES/dielectric/log.07Mar23.confined.icc.g++.4 create mode 100644 examples/PACKAGES/dielectric/log.07Mar23.nopbc.gmres.g++.1 create mode 100644 examples/PACKAGES/dielectric/log.07Mar23.nopbc.gmres.g++.4 create mode 100644 examples/PACKAGES/dielectric/log.07Mar23.nopbc.icc.g++.1 create mode 100644 examples/PACKAGES/dielectric/log.07Mar23.nopbc.icc.g++.4 diff --git a/examples/PACKAGES/dielectric/data.sphere b/examples/PACKAGES/dielectric/data.sphere index 3e98e8211f..4a81df26ec 100644 --- a/examples/PACKAGES/dielectric/data.sphere +++ b/examples/PACKAGES/dielectric/data.sphere @@ -14,7 +14,7 @@ Masses 2 1 3 1 -Atoms # dielectric: id mol type q x y z normx normy normz area_per_patch ed em epsilon curvature +Atoms # dielectric : id mol type q x y z normx normy normz area_per_patch ed em epsilon curvature 1 1 1 0 50 55.2573 41.4935 0 0.525731 -0.850651 0.490491 45 57.5 57.5 0 2 1 1 0 50.4064 55.7206 41.8079 0.0406403 0.572055 -0.819208 0.490491 45 57.5 57.5 0 diff --git a/examples/PACKAGES/dielectric/in.confined b/examples/PACKAGES/dielectric/in.confined index 314409fc17..276dd67afc 100644 --- a/examples/PACKAGES/dielectric/in.confined +++ b/examples/PACKAGES/dielectric/in.confined @@ -7,7 +7,7 @@ # Dielectric constants can be set to be different from the input data file variable epsilon1 index 20 -variable epsilon2 index 10 +variable epsilon2 index 10 variable data index data.confined @@ -53,11 +53,11 @@ kspace_modify slab 3.0 neigh_modify every 1 delay 0 check yes one 5000 #compute ef all efield/atom -dump 1 all custom 100 all.dump id mol type q x y z #fx fy fz c_ef[1] c_ef[2] c_ef[3] -dump 2 interface custom 100 interface.dump id mol type q x y z #fx fy fz c_ef[1] c_ef[2] c_ef[3] -dump_modify 1 sort id +#dump 1 all custom 100 all.dump id mol type q x y z #fx fy fz c_ef[1] c_ef[2] c_ef[3] +#dump 2 interface custom 100 interface.dump id mol type q x y z #fx fy fz c_ef[1] c_ef[2] c_ef[3] +#dump_modify 1 sort id -dump 3 ions custom 100 ions.dump id mol type q x y z fx fy fz #c_ef[1] c_ef[2] c_ef[3] +#dump 3 ions custom 100 ions.dump id mol type q x y z fx fy fz #c_ef[1] c_ef[2] c_ef[3] fix 1 ions nve diff --git a/examples/PACKAGES/dielectric/in.nopbc b/examples/PACKAGES/dielectric/in.nopbc index ada9af2bf5..cbb0d45377 100644 --- a/examples/PACKAGES/dielectric/in.nopbc +++ b/examples/PACKAGES/dielectric/in.nopbc @@ -25,10 +25,10 @@ pair_coeff 1 1 0.0 1.0 neigh_modify one 5000 #compute ef all efield/atom -dump 1 all custom 100 all.dump id mol type q x y z #c_ef[1] c_ef[2] c_ef[3] -dump 2 interface custom 100 interface.dump id mol type q x y z #c_ef[1] c_ef[2] c_ef[3] - -dump_modify 1 sort id +#dump 1 all custom 100 all.dump id mol type q x y z #c_ef[1] c_ef[2] c_ef[3] +# +#dump 2 interface custom 100 interface.dump id mol type q x y z #c_ef[1] c_ef[2] c_ef[3] +#dump_modify 1 sort id fix 1 ions nve diff --git a/examples/PACKAGES/dielectric/log.07Mar23.confined.gmres.g++.1 b/examples/PACKAGES/dielectric/log.07Mar23.confined.gmres.g++.1 new file mode 100644 index 0000000000..ca0c22e5d3 --- /dev/null +++ b/examples/PACKAGES/dielectric/log.07Mar23.confined.gmres.g++.1 @@ -0,0 +1,187 @@ +LAMMPS (8 Feb 2023) + using 1 OpenMP thread(s) per MPI task +# Two ions, a cation and an anion, confined between two interfaces: epsilon1 | epsilon2 | epsilon1 +# The interface normal vectors should be consistent with ed, pointing from region with epsilon1 to that with epsilon2 +# bottom interface: n = (0, 0, 1) +# top interface: n = (0, 0, -1) +# so that ed's are the same for both interfaces + +# Dielectric constants can be set to be different from the input data file + +variable epsilon1 index 20 +variable epsilon2 index 10 + +variable data index data.confined + +newton off +units lj +atom_style dielectric +atom_modify map array +dimension 3 +boundary p p f + +variable method index gmres # gmres = BEM/GMRES + # icc = BEM/ICC* + # dof = Direct optimization of the functional + # none + +# compute the relevant values for the interface particles + +variable ed equal "v_epsilon2 - v_epsilon1" +variable em equal "(v_epsilon2 + v_epsilon1)/2" +variable epsilon equal 1.0 # epsilon at the patch, not used for now +variable area equal 0.866 # patch area, same as in the data file + +read_data ${data} +read_data data.confined +Reading data file ... + orthogonal box = (0 0 0) to (40.000006 43.301277 40) + 1 by 1 by 1 MPI processor grid +WARNING: Atom style in data file differs from currently defined atom style (src/read_data.cpp:620) + reading atoms ... + 4002 atoms +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors + special bonds CPU = 0.001 seconds + read_data CPU = 0.013 seconds + +group interface type 1 +4000 atoms in group interface +group ions type 2 3 +2 atoms in group ions + +group cations type 2 +1 atoms in group cations +group anions type 3 +1 atoms in group anions + +# set the dielectric constant of the medium where the ions reside + +set group cations epsilon ${epsilon2} +set group cations epsilon 10 +Setting atom values ... + 1 settings made for epsilon +set group anions epsilon ${epsilon2} +set group anions epsilon 10 +Setting atom values ... + 1 settings made for epsilon + +pair_style lj/cut/coul/long/dielectric 1.122 10.0 +pair_coeff * * 1.0 1.0 +pair_coeff 1 1 0.0 1.0 + +kspace_style pppm/dielectric 0.0001 +kspace_modify slab 3.0 + +neigh_modify every 1 delay 0 check yes one 5000 + +#compute ef all efield/atom +#dump 1 all custom 100 all.dump id mol type q x y z #fx fy fz c_ef[1] c_ef[2] c_ef[3] +#dump 2 interface custom 100 interface.dump id mol type q x y z #fx fy fz c_ef[1] c_ef[2] c_ef[3] +#dump_modify 1 sort id + +#dump 3 ions custom 100 ions.dump id mol type q x y z fx fy fz #c_ef[1] c_ef[2] c_ef[3] + +fix 1 ions nve + +# fix modify is used to set the properties of the interface particle group + +if "${method} == gmres" then "fix 3 interface polarize/bem/gmres 1 1.0e-4" "fix_modify 3 itr_max 50 dielectrics ${ed} ${em} ${epsilon} ${area} NULL" elif "${method} == icc" "fix 3 interface polarize/bem/icc 1 1.0e-4" "fix_modify 3 itr_max 50 dielectrics ${ed} ${em} ${epsilon} ${area} NULL" elif "${method} == dof" "fix 3 interface polarize/functional 1 0.0001" "fix_modify 3 dielectrics ${ed} ${em} ${epsilon} ${area} NULL" else "print 'Unsupported polarization solver' " +fix 3 interface polarize/bem/gmres 1 1.0e-4 +fix_modify 3 itr_max 50 dielectrics ${ed} ${em} ${epsilon} ${area} NULL +fix_modify 3 itr_max 50 dielectrics -10 ${em} ${epsilon} ${area} NULL +fix_modify 3 itr_max 50 dielectrics -10 15 ${epsilon} ${area} NULL +fix_modify 3 itr_max 50 dielectrics -10 15 1 ${area} NULL +fix_modify 3 itr_max 50 dielectrics -10 15 1 0.866 NULL + +thermo 1000 +thermo_style custom step evdwl ecoul elong epair #f_3 +thermo_modify flush yes + +run 0 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- DIELECTRIC package: doi:10.1016/j.cpc.2019.03.006 + +@Article{TrungCPC19, + author = {Trung Dac Nguyen and Honghao Li and Debarshee Bagchi and Francisco J. Solis and Olvera de la Cruz, Monica} + title = {Incorporating Surface Polarization Effects Into Large-Scale + Coarse-Grained Molecular Dynamics Simulation}, + journal = {Comput.\ Phys.\ Commun.}, + year = 2019, + volume = 241, + pages = {80--91} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +PPPM initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:342) + G vector (1/distance) = 0.24260797 + grid = 12 12 36 + stencil order = 5 + estimated absolute RMS force accuracy = 2.5219574e-07 + estimated relative force accuracy = 2.5219574e-07 + using double precision KISS FFT + 3d grid and FFT values/proc = 10982 5184 +Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule +BEM/GMRES solver for 4000 induced charges using maximum 3999 q-vectors +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 5000, page size: 100000 + master list distance cutoff = 10.3 + ghost atom cutoff = 10.3 + binsize = 5.15, bins = 8 9 8 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut/coul/long/dielectric, perpetual + attributes: full, newton off + pair build: full/bin + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 381.6 | 381.6 | 381.6 Mbytes + Step E_vdwl E_coul E_long E_pair + 0 0 -1.7228107e-08 -1.8534756e-05 -1.8551984e-05 +Loop time of 1.872e-06 on 1 procs for 0 steps with 4002 atoms + +160.3% 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 | | 1.872e-06 | | |100.00 + +Nlocal: 4002 ave 4002 max 4002 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 4832 ave 4832 max 4832 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 1.51316e+06 ave 1.51316e+06 max 1.51316e+06 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1513160 +Ave neighs/atom = 378.10095 +Ave special neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 + + + + + +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/dielectric/log.07Mar23.confined.gmres.g++.4 b/examples/PACKAGES/dielectric/log.07Mar23.confined.gmres.g++.4 new file mode 100644 index 0000000000..f4e855ad42 --- /dev/null +++ b/examples/PACKAGES/dielectric/log.07Mar23.confined.gmres.g++.4 @@ -0,0 +1,187 @@ +LAMMPS (8 Feb 2023) + using 1 OpenMP thread(s) per MPI task +# Two ions, a cation and an anion, confined between two interfaces: epsilon1 | epsilon2 | epsilon1 +# The interface normal vectors should be consistent with ed, pointing from region with epsilon1 to that with epsilon2 +# bottom interface: n = (0, 0, 1) +# top interface: n = (0, 0, -1) +# so that ed's are the same for both interfaces + +# Dielectric constants can be set to be different from the input data file + +variable epsilon1 index 20 +variable epsilon2 index 10 + +variable data index data.confined + +newton off +units lj +atom_style dielectric +atom_modify map array +dimension 3 +boundary p p f + +variable method index gmres # gmres = BEM/GMRES + # icc = BEM/ICC* + # dof = Direct optimization of the functional + # none + +# compute the relevant values for the interface particles + +variable ed equal "v_epsilon2 - v_epsilon1" +variable em equal "(v_epsilon2 + v_epsilon1)/2" +variable epsilon equal 1.0 # epsilon at the patch, not used for now +variable area equal 0.866 # patch area, same as in the data file + +read_data ${data} +read_data data.confined +Reading data file ... + orthogonal box = (0 0 0) to (40.000006 43.301277 40) + 2 by 2 by 1 MPI processor grid +WARNING: Atom style in data file differs from currently defined atom style (src/read_data.cpp:620) + reading atoms ... + 4002 atoms +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors + special bonds CPU = 0.001 seconds + read_data CPU = 0.011 seconds + +group interface type 1 +4000 atoms in group interface +group ions type 2 3 +2 atoms in group ions + +group cations type 2 +1 atoms in group cations +group anions type 3 +1 atoms in group anions + +# set the dielectric constant of the medium where the ions reside + +set group cations epsilon ${epsilon2} +set group cations epsilon 10 +Setting atom values ... + 1 settings made for epsilon +set group anions epsilon ${epsilon2} +set group anions epsilon 10 +Setting atom values ... + 1 settings made for epsilon + +pair_style lj/cut/coul/long/dielectric 1.122 10.0 +pair_coeff * * 1.0 1.0 +pair_coeff 1 1 0.0 1.0 + +kspace_style pppm/dielectric 0.0001 +kspace_modify slab 3.0 + +neigh_modify every 1 delay 0 check yes one 5000 + +#compute ef all efield/atom +#dump 1 all custom 100 all.dump id mol type q x y z #fx fy fz c_ef[1] c_ef[2] c_ef[3] +#dump 2 interface custom 100 interface.dump id mol type q x y z #fx fy fz c_ef[1] c_ef[2] c_ef[3] +#dump_modify 1 sort id + +#dump 3 ions custom 100 ions.dump id mol type q x y z fx fy fz #c_ef[1] c_ef[2] c_ef[3] + +fix 1 ions nve + +# fix modify is used to set the properties of the interface particle group + +if "${method} == gmres" then "fix 3 interface polarize/bem/gmres 1 1.0e-4" "fix_modify 3 itr_max 50 dielectrics ${ed} ${em} ${epsilon} ${area} NULL" elif "${method} == icc" "fix 3 interface polarize/bem/icc 1 1.0e-4" "fix_modify 3 itr_max 50 dielectrics ${ed} ${em} ${epsilon} ${area} NULL" elif "${method} == dof" "fix 3 interface polarize/functional 1 0.0001" "fix_modify 3 dielectrics ${ed} ${em} ${epsilon} ${area} NULL" else "print 'Unsupported polarization solver' " +fix 3 interface polarize/bem/gmres 1 1.0e-4 +fix_modify 3 itr_max 50 dielectrics ${ed} ${em} ${epsilon} ${area} NULL +fix_modify 3 itr_max 50 dielectrics -10 ${em} ${epsilon} ${area} NULL +fix_modify 3 itr_max 50 dielectrics -10 15 ${epsilon} ${area} NULL +fix_modify 3 itr_max 50 dielectrics -10 15 1 ${area} NULL +fix_modify 3 itr_max 50 dielectrics -10 15 1 0.866 NULL + +thermo 1000 +thermo_style custom step evdwl ecoul elong epair #f_3 +thermo_modify flush yes + +run 0 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- DIELECTRIC package: doi:10.1016/j.cpc.2019.03.006 + +@Article{TrungCPC19, + author = {Trung Dac Nguyen and Honghao Li and Debarshee Bagchi and Francisco J. Solis and Olvera de la Cruz, Monica} + title = {Incorporating Surface Polarization Effects Into Large-Scale + Coarse-Grained Molecular Dynamics Simulation}, + journal = {Comput.\ Phys.\ Commun.}, + year = 2019, + volume = 241, + pages = {80--91} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +PPPM initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:342) + G vector (1/distance) = 0.24260797 + grid = 12 12 36 + stencil order = 5 + estimated absolute RMS force accuracy = 2.5219574e-07 + estimated relative force accuracy = 2.5219574e-07 + using double precision KISS FFT + 3d grid and FFT values/proc = 4598 1296 +Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule +BEM/GMRES solver for 4000 induced charges using maximum 3999 q-vectors +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 5000, page size: 100000 + master list distance cutoff = 10.3 + ghost atom cutoff = 10.3 + binsize = 5.15, bins = 8 9 8 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut/coul/long/dielectric, perpetual + attributes: full, newton off + pair build: full/bin + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 376.2 | 376.2 | 376.2 Mbytes + Step E_vdwl E_coul E_long E_pair + 0 0 -1.7228107e-08 -1.8534756e-05 -1.8551984e-05 +Loop time of 1.49983e-05 on 4 procs for 0 steps with 4002 atoms + +85.0% CPU use with 4 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 | | 1.5e-05 | | |100.00 + +Nlocal: 1000.5 ave 1001 max 1000 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 2889.5 ave 2890 max 2889 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 378290 ave 378465 max 378117 min +Histogram: 2 0 0 0 0 0 0 0 0 2 + +Total # of neighbors = 1513160 +Ave neighs/atom = 378.10095 +Ave special neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 + + + + + +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/dielectric/log.07Mar23.confined.icc.g++.1 b/examples/PACKAGES/dielectric/log.07Mar23.confined.icc.g++.1 new file mode 100644 index 0000000000..9c1ab22f90 --- /dev/null +++ b/examples/PACKAGES/dielectric/log.07Mar23.confined.icc.g++.1 @@ -0,0 +1,189 @@ +LAMMPS (8 Feb 2023) + using 1 OpenMP thread(s) per MPI task +# Two ions, a cation and an anion, confined between two interfaces: epsilon1 | epsilon2 | epsilon1 +# The interface normal vectors should be consistent with ed, pointing from region with epsilon1 to that with epsilon2 +# bottom interface: n = (0, 0, 1) +# top interface: n = (0, 0, -1) +# so that ed's are the same for both interfaces + +# Dielectric constants can be set to be different from the input data file + +variable epsilon1 index 20 +variable epsilon2 index 10 + +variable data index data.confined + +newton off +units lj +atom_style dielectric +atom_modify map array +dimension 3 +boundary p p f + +variable method index gmres # gmres = BEM/GMRES + # icc = BEM/ICC* + # dof = Direct optimization of the functional + # none + +# compute the relevant values for the interface particles + +variable ed equal "v_epsilon2 - v_epsilon1" +variable em equal "(v_epsilon2 + v_epsilon1)/2" +variable epsilon equal 1.0 # epsilon at the patch, not used for now +variable area equal 0.866 # patch area, same as in the data file + +read_data ${data} +read_data data.confined +Reading data file ... + orthogonal box = (0 0 0) to (40.000006 43.301277 40) + 1 by 1 by 1 MPI processor grid +WARNING: Atom style in data file differs from currently defined atom style (src/read_data.cpp:620) + reading atoms ... + 4002 atoms +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors + special bonds CPU = 0.001 seconds + read_data CPU = 0.013 seconds + +group interface type 1 +4000 atoms in group interface +group ions type 2 3 +2 atoms in group ions + +group cations type 2 +1 atoms in group cations +group anions type 3 +1 atoms in group anions + +# set the dielectric constant of the medium where the ions reside + +set group cations epsilon ${epsilon2} +set group cations epsilon 10 +Setting atom values ... + 1 settings made for epsilon +set group anions epsilon ${epsilon2} +set group anions epsilon 10 +Setting atom values ... + 1 settings made for epsilon + +pair_style lj/cut/coul/long/dielectric 1.122 10.0 +pair_coeff * * 1.0 1.0 +pair_coeff 1 1 0.0 1.0 + +kspace_style pppm/dielectric 0.0001 +kspace_modify slab 3.0 + +neigh_modify every 1 delay 0 check yes one 5000 + +#compute ef all efield/atom +#dump 1 all custom 100 all.dump id mol type q x y z #fx fy fz c_ef[1] c_ef[2] c_ef[3] +#dump 2 interface custom 100 interface.dump id mol type q x y z #fx fy fz c_ef[1] c_ef[2] c_ef[3] +#dump_modify 1 sort id + +#dump 3 ions custom 100 ions.dump id mol type q x y z fx fy fz #c_ef[1] c_ef[2] c_ef[3] + +fix 1 ions nve + +# fix modify is used to set the properties of the interface particle group + +if "${method} == gmres" then "fix 3 interface polarize/bem/gmres 1 1.0e-4" "fix_modify 3 itr_max 50 dielectrics ${ed} ${em} ${epsilon} ${area} NULL" elif "${method} == icc" "fix 3 interface polarize/bem/icc 1 1.0e-4" "fix_modify 3 itr_max 50 dielectrics ${ed} ${em} ${epsilon} ${area} NULL" elif "${method} == dof" "fix 3 interface polarize/functional 1 0.0001" "fix_modify 3 dielectrics ${ed} ${em} ${epsilon} ${area} NULL" else "print 'Unsupported polarization solver' " +fix 3 interface polarize/bem/icc 1 1.0e-4 +fix_modify 3 itr_max 50 dielectrics ${ed} ${em} ${epsilon} ${area} NULL +fix_modify 3 itr_max 50 dielectrics -10 ${em} ${epsilon} ${area} NULL +fix_modify 3 itr_max 50 dielectrics -10 15 ${epsilon} ${area} NULL +fix_modify 3 itr_max 50 dielectrics -10 15 1 ${area} NULL +fix_modify 3 itr_max 50 dielectrics -10 15 1 0.866 NULL + +thermo 1000 +thermo_style custom step evdwl ecoul elong epair #f_3 +thermo_modify flush yes + +run 0 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- DIELECTRIC package: doi:10.1016/j.cpc.2019.03.006 + +@Article{TrungCPC19, + author = {Trung Dac Nguyen and Honghao Li and Debarshee Bagchi and Francisco J. Solis and Olvera de la Cruz, Monica} + title = {Incorporating Surface Polarization Effects Into Large-Scale + Coarse-Grained Molecular Dynamics Simulation}, + journal = {Comput.\ Phys.\ Commun.}, + year = 2019, + volume = 241, + pages = {80--91} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +PPPM initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:342) + G vector (1/distance) = 0.24260797 + grid = 12 12 36 + stencil order = 5 + estimated absolute RMS force accuracy = 2.5219574e-07 + estimated relative force accuracy = 2.5219574e-07 + using double precision KISS FFT + 3d grid and FFT values/proc = 10982 5184 +Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule +BEM/ICC solver for 4000 induced charges + using pair style lj/cut/coul/long/dielectric + using kspace style pppm/dielectric +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 5000, page size: 100000 + master list distance cutoff = 10.3 + ghost atom cutoff = 10.3 + binsize = 5.15, bins = 8 9 8 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut/coul/long/dielectric, perpetual + attributes: full, newton off + pair build: full/bin + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 14.99 | 14.99 | 14.99 Mbytes + Step E_vdwl E_coul E_long E_pair + 0 0 -1.7228514e-08 -1.8534756e-05 -1.8551985e-05 +Loop time of 1.573e-06 on 1 procs for 0 steps with 4002 atoms + +190.7% 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 | | 1.573e-06 | | |100.00 + +Nlocal: 4002 ave 4002 max 4002 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 4832 ave 4832 max 4832 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 1.51316e+06 ave 1.51316e+06 max 1.51316e+06 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1513160 +Ave neighs/atom = 378.10095 +Ave special neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 + + + + + +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/dielectric/log.07Mar23.confined.icc.g++.4 b/examples/PACKAGES/dielectric/log.07Mar23.confined.icc.g++.4 new file mode 100644 index 0000000000..c60b803cd1 --- /dev/null +++ b/examples/PACKAGES/dielectric/log.07Mar23.confined.icc.g++.4 @@ -0,0 +1,189 @@ +LAMMPS (8 Feb 2023) + using 1 OpenMP thread(s) per MPI task +# Two ions, a cation and an anion, confined between two interfaces: epsilon1 | epsilon2 | epsilon1 +# The interface normal vectors should be consistent with ed, pointing from region with epsilon1 to that with epsilon2 +# bottom interface: n = (0, 0, 1) +# top interface: n = (0, 0, -1) +# so that ed's are the same for both interfaces + +# Dielectric constants can be set to be different from the input data file + +variable epsilon1 index 20 +variable epsilon2 index 10 + +variable data index data.confined + +newton off +units lj +atom_style dielectric +atom_modify map array +dimension 3 +boundary p p f + +variable method index gmres # gmres = BEM/GMRES + # icc = BEM/ICC* + # dof = Direct optimization of the functional + # none + +# compute the relevant values for the interface particles + +variable ed equal "v_epsilon2 - v_epsilon1" +variable em equal "(v_epsilon2 + v_epsilon1)/2" +variable epsilon equal 1.0 # epsilon at the patch, not used for now +variable area equal 0.866 # patch area, same as in the data file + +read_data ${data} +read_data data.confined +Reading data file ... + orthogonal box = (0 0 0) to (40.000006 43.301277 40) + 2 by 2 by 1 MPI processor grid +WARNING: Atom style in data file differs from currently defined atom style (src/read_data.cpp:620) + reading atoms ... + 4002 atoms +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors + special bonds CPU = 0.001 seconds + read_data CPU = 0.012 seconds + +group interface type 1 +4000 atoms in group interface +group ions type 2 3 +2 atoms in group ions + +group cations type 2 +1 atoms in group cations +group anions type 3 +1 atoms in group anions + +# set the dielectric constant of the medium where the ions reside + +set group cations epsilon ${epsilon2} +set group cations epsilon 10 +Setting atom values ... + 1 settings made for epsilon +set group anions epsilon ${epsilon2} +set group anions epsilon 10 +Setting atom values ... + 1 settings made for epsilon + +pair_style lj/cut/coul/long/dielectric 1.122 10.0 +pair_coeff * * 1.0 1.0 +pair_coeff 1 1 0.0 1.0 + +kspace_style pppm/dielectric 0.0001 +kspace_modify slab 3.0 + +neigh_modify every 1 delay 0 check yes one 5000 + +#compute ef all efield/atom +#dump 1 all custom 100 all.dump id mol type q x y z #fx fy fz c_ef[1] c_ef[2] c_ef[3] +#dump 2 interface custom 100 interface.dump id mol type q x y z #fx fy fz c_ef[1] c_ef[2] c_ef[3] +#dump_modify 1 sort id + +#dump 3 ions custom 100 ions.dump id mol type q x y z fx fy fz #c_ef[1] c_ef[2] c_ef[3] + +fix 1 ions nve + +# fix modify is used to set the properties of the interface particle group + +if "${method} == gmres" then "fix 3 interface polarize/bem/gmres 1 1.0e-4" "fix_modify 3 itr_max 50 dielectrics ${ed} ${em} ${epsilon} ${area} NULL" elif "${method} == icc" "fix 3 interface polarize/bem/icc 1 1.0e-4" "fix_modify 3 itr_max 50 dielectrics ${ed} ${em} ${epsilon} ${area} NULL" elif "${method} == dof" "fix 3 interface polarize/functional 1 0.0001" "fix_modify 3 dielectrics ${ed} ${em} ${epsilon} ${area} NULL" else "print 'Unsupported polarization solver' " +fix 3 interface polarize/bem/icc 1 1.0e-4 +fix_modify 3 itr_max 50 dielectrics ${ed} ${em} ${epsilon} ${area} NULL +fix_modify 3 itr_max 50 dielectrics -10 ${em} ${epsilon} ${area} NULL +fix_modify 3 itr_max 50 dielectrics -10 15 ${epsilon} ${area} NULL +fix_modify 3 itr_max 50 dielectrics -10 15 1 ${area} NULL +fix_modify 3 itr_max 50 dielectrics -10 15 1 0.866 NULL + +thermo 1000 +thermo_style custom step evdwl ecoul elong epair #f_3 +thermo_modify flush yes + +run 0 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- DIELECTRIC package: doi:10.1016/j.cpc.2019.03.006 + +@Article{TrungCPC19, + author = {Trung Dac Nguyen and Honghao Li and Debarshee Bagchi and Francisco J. Solis and Olvera de la Cruz, Monica} + title = {Incorporating Surface Polarization Effects Into Large-Scale + Coarse-Grained Molecular Dynamics Simulation}, + journal = {Comput.\ Phys.\ Commun.}, + year = 2019, + volume = 241, + pages = {80--91} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +PPPM initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:342) + G vector (1/distance) = 0.24260797 + grid = 12 12 36 + stencil order = 5 + estimated absolute RMS force accuracy = 2.5219574e-07 + estimated relative force accuracy = 2.5219574e-07 + using double precision KISS FFT + 3d grid and FFT values/proc = 4598 1296 +Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule +BEM/ICC solver for 4000 induced charges + using pair style lj/cut/coul/long/dielectric + using kspace style pppm/dielectric +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 5000, page size: 100000 + master list distance cutoff = 10.3 + ghost atom cutoff = 10.3 + binsize = 5.15, bins = 8 9 8 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut/coul/long/dielectric, perpetual + attributes: full, newton off + pair build: full/bin + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 9.647 | 9.647 | 9.647 Mbytes + Step E_vdwl E_coul E_long E_pair + 0 0 -1.7228514e-08 -1.8534756e-05 -1.8551985e-05 +Loop time of 1.23127e-05 on 4 procs for 0 steps with 4002 atoms + +103.6% CPU use with 4 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 | | 1.231e-05 | | |100.00 + +Nlocal: 1000.5 ave 1001 max 1000 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 2889.5 ave 2890 max 2889 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 378290 ave 378465 max 378117 min +Histogram: 2 0 0 0 0 0 0 0 0 2 + +Total # of neighbors = 1513160 +Ave neighs/atom = 378.10095 +Ave special neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 + + + + + +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/dielectric/log.07Mar23.nopbc.gmres.g++.1 b/examples/PACKAGES/dielectric/log.07Mar23.nopbc.gmres.g++.1 new file mode 100644 index 0000000000..08cbbb2b7d --- /dev/null +++ b/examples/PACKAGES/dielectric/log.07Mar23.nopbc.gmres.g++.1 @@ -0,0 +1,131 @@ +LAMMPS (8 Feb 2023) + using 1 OpenMP thread(s) per MPI task +# Interface +newton off +units lj +atom_style dielectric +atom_modify map array +dimension 3 +boundary f f f + +variable method index gmres # gmres = BEM/GMRES + # icc = BEM/ICC* + # dof = Direct optimization of the functional + # none + +variable data index data.sphere + +read_data ${data} +read_data data.sphere +Reading data file ... + orthogonal box = (0 0 0) to (100 100 100) + 1 by 1 by 1 MPI processor grid +WARNING: Atom style in data file differs from currently defined atom style (src/read_data.cpp:620) + reading atoms ... + 2563 atoms +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.011 seconds + +group interface type 1 +2562 atoms in group interface +group ions type 2 3 +1 atoms in group ions + +pair_style lj/cut/coul/cut/dielectric 1.122 20.0 +pair_coeff * * 1.0 1.0 +pair_coeff 1 1 0.0 1.0 + +neigh_modify one 5000 + +#compute ef all efield/atom +#dump 1 all custom 100 all.dump id mol type q x y z #c_ef[1] c_ef[2] c_ef[3] +# +#dump 2 interface custom 100 interface.dump id mol type q x y z #c_ef[1] c_ef[2] c_ef[3] +#dump_modify 1 sort id + +fix 1 ions nve + +if "${method} == gmres" then "fix 3 interface polarize/bem/gmres 1 1.0e-4" elif "${method} == icc" "fix 3 interface polarize/bem/icc 1 1.0e-4" elif "${method} == dof" "fix 3 interface polarize/functional 1 1.0e-4" else "print 'Unsupported method for polarization' " +fix 3 interface polarize/bem/gmres 1 1.0e-4 + +thermo 1000 +thermo_style custom step evdwl ecoul elong epair +thermo_modify flush yes + +run 0 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- DIELECTRIC package: doi:10.1016/j.cpc.2019.03.006 + +@Article{TrungCPC19, + author = {Trung Dac Nguyen and Honghao Li and Debarshee Bagchi and Francisco J. Solis and Olvera de la Cruz, Monica} + title = {Incorporating Surface Polarization Effects Into Large-Scale + Coarse-Grained Molecular Dynamics Simulation}, + journal = {Comput.\ Phys.\ Commun.}, + year = 2019, + volume = 241, + pages = {80--91} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule +BEM/GMRES solver for 2562 induced charges using maximum 2561 q-vectors +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 5000, page size: 100000 + master list distance cutoff = 20.3 + ghost atom cutoff = 20.3 + binsize = 10.15, bins = 10 10 10 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut/coul/cut/dielectric, perpetual + attributes: full, newton off + pair build: full/bin + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 183.5 | 183.5 | 183.5 Mbytes + Step E_vdwl E_coul E_long E_pair + 0 0 2.1870454e-07 0 2.1870454e-07 +Loop time of 1.538e-06 on 1 procs for 0 steps with 2563 atoms + +195.1% 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 +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 | | 1.538e-06 | | |100.00 + +Nlocal: 2563 ave 2563 max 2563 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 6.56561e+06 ave 6.56561e+06 max 6.56561e+06 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 6565612 +Ave neighs/atom = 2561.6902 +Ave special neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 + + + +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/dielectric/log.07Mar23.nopbc.gmres.g++.4 b/examples/PACKAGES/dielectric/log.07Mar23.nopbc.gmres.g++.4 new file mode 100644 index 0000000000..060c00a9be --- /dev/null +++ b/examples/PACKAGES/dielectric/log.07Mar23.nopbc.gmres.g++.4 @@ -0,0 +1,131 @@ +LAMMPS (8 Feb 2023) + using 1 OpenMP thread(s) per MPI task +# Interface +newton off +units lj +atom_style dielectric +atom_modify map array +dimension 3 +boundary f f f + +variable method index gmres # gmres = BEM/GMRES + # icc = BEM/ICC* + # dof = Direct optimization of the functional + # none + +variable data index data.sphere + +read_data ${data} +read_data data.sphere +Reading data file ... + orthogonal box = (0 0 0) to (100 100 100) + 1 by 2 by 2 MPI processor grid +WARNING: Atom style in data file differs from currently defined atom style (src/read_data.cpp:620) + reading atoms ... + 2563 atoms +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors + special bonds CPU = 0.001 seconds + read_data CPU = 0.009 seconds + +group interface type 1 +2562 atoms in group interface +group ions type 2 3 +1 atoms in group ions + +pair_style lj/cut/coul/cut/dielectric 1.122 20.0 +pair_coeff * * 1.0 1.0 +pair_coeff 1 1 0.0 1.0 + +neigh_modify one 5000 + +#compute ef all efield/atom +#dump 1 all custom 100 all.dump id mol type q x y z #c_ef[1] c_ef[2] c_ef[3] +# +#dump 2 interface custom 100 interface.dump id mol type q x y z #c_ef[1] c_ef[2] c_ef[3] +#dump_modify 1 sort id + +fix 1 ions nve + +if "${method} == gmres" then "fix 3 interface polarize/bem/gmres 1 1.0e-4" elif "${method} == icc" "fix 3 interface polarize/bem/icc 1 1.0e-4" elif "${method} == dof" "fix 3 interface polarize/functional 1 1.0e-4" else "print 'Unsupported method for polarization' " +fix 3 interface polarize/bem/gmres 1 1.0e-4 + +thermo 1000 +thermo_style custom step evdwl ecoul elong epair +thermo_modify flush yes + +run 0 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- DIELECTRIC package: doi:10.1016/j.cpc.2019.03.006 + +@Article{TrungCPC19, + author = {Trung Dac Nguyen and Honghao Li and Debarshee Bagchi and Francisco J. Solis and Olvera de la Cruz, Monica} + title = {Incorporating Surface Polarization Effects Into Large-Scale + Coarse-Grained Molecular Dynamics Simulation}, + journal = {Comput.\ Phys.\ Commun.}, + year = 2019, + volume = 241, + pages = {80--91} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule +BEM/GMRES solver for 2562 induced charges using maximum 2561 q-vectors +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 5000, page size: 100000 + master list distance cutoff = 20.3 + ghost atom cutoff = 20.3 + binsize = 10.15, bins = 10 10 10 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut/coul/cut/dielectric, perpetual + attributes: full, newton off + pair build: full/bin + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 164.6 | 164.7 | 165 Mbytes + Step E_vdwl E_coul E_long E_pair + 0 0 2.1870454e-07 0 2.1870454e-07 +Loop time of 2.4415e-06 on 4 procs for 0 steps with 2563 atoms + +133.1% CPU use with 4 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 +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 | | 2.442e-06 | | |100.00 + +Nlocal: 640.75 ave 674 max 609 min +Histogram: 1 0 0 0 2 0 0 0 0 1 +Nghost: 1922.25 ave 1954 max 1889 min +Histogram: 1 0 0 0 0 2 0 0 0 1 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 1.6414e+06 ave 1.72639e+06 max 1.56007e+06 min +Histogram: 1 0 0 0 2 0 0 0 0 1 + +Total # of neighbors = 6565612 +Ave neighs/atom = 2561.6902 +Ave special neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 + + + +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/dielectric/log.07Mar23.nopbc.icc.g++.1 b/examples/PACKAGES/dielectric/log.07Mar23.nopbc.icc.g++.1 new file mode 100644 index 0000000000..cdde6a228a --- /dev/null +++ b/examples/PACKAGES/dielectric/log.07Mar23.nopbc.icc.g++.1 @@ -0,0 +1,132 @@ +LAMMPS (8 Feb 2023) + using 1 OpenMP thread(s) per MPI task +# Interface +newton off +units lj +atom_style dielectric +atom_modify map array +dimension 3 +boundary f f f + +variable method index gmres # gmres = BEM/GMRES + # icc = BEM/ICC* + # dof = Direct optimization of the functional + # none + +variable data index data.sphere + +read_data ${data} +read_data data.sphere +Reading data file ... + orthogonal box = (0 0 0) to (100 100 100) + 1 by 1 by 1 MPI processor grid +WARNING: Atom style in data file differs from currently defined atom style (src/read_data.cpp:620) + reading atoms ... + 2563 atoms +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.011 seconds + +group interface type 1 +2562 atoms in group interface +group ions type 2 3 +1 atoms in group ions + +pair_style lj/cut/coul/cut/dielectric 1.122 20.0 +pair_coeff * * 1.0 1.0 +pair_coeff 1 1 0.0 1.0 + +neigh_modify one 5000 + +#compute ef all efield/atom +#dump 1 all custom 100 all.dump id mol type q x y z #c_ef[1] c_ef[2] c_ef[3] +# +#dump 2 interface custom 100 interface.dump id mol type q x y z #c_ef[1] c_ef[2] c_ef[3] +#dump_modify 1 sort id + +fix 1 ions nve + +if "${method} == gmres" then "fix 3 interface polarize/bem/gmres 1 1.0e-4" elif "${method} == icc" "fix 3 interface polarize/bem/icc 1 1.0e-4" elif "${method} == dof" "fix 3 interface polarize/functional 1 1.0e-4" else "print 'Unsupported method for polarization' " +fix 3 interface polarize/bem/icc 1 1.0e-4 + +thermo 1000 +thermo_style custom step evdwl ecoul elong epair +thermo_modify flush yes + +run 0 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- DIELECTRIC package: doi:10.1016/j.cpc.2019.03.006 + +@Article{TrungCPC19, + author = {Trung Dac Nguyen and Honghao Li and Debarshee Bagchi and Francisco J. Solis and Olvera de la Cruz, Monica} + title = {Incorporating Surface Polarization Effects Into Large-Scale + Coarse-Grained Molecular Dynamics Simulation}, + journal = {Comput.\ Phys.\ Commun.}, + year = 2019, + volume = 241, + pages = {80--91} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule +BEM/ICC solver for 2562 induced charges + using pair style lj/cut/coul/cut/dielectric +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 5000, page size: 100000 + master list distance cutoff = 20.3 + ghost atom cutoff = 20.3 + binsize = 10.15, bins = 10 10 10 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut/coul/cut/dielectric, perpetual + attributes: full, newton off + pair build: full/bin + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 32.96 | 32.96 | 32.96 Mbytes + Step E_vdwl E_coul E_long E_pair + 0 0 2.1870503e-07 0 2.1870503e-07 +Loop time of 1.536e-06 on 1 procs for 0 steps with 2563 atoms + +195.3% 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 +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 | | 1.536e-06 | | |100.00 + +Nlocal: 2563 ave 2563 max 2563 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 6.56561e+06 ave 6.56561e+06 max 6.56561e+06 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 6565612 +Ave neighs/atom = 2561.6902 +Ave special neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 + + + +Total wall time: 0:00:01 diff --git a/examples/PACKAGES/dielectric/log.07Mar23.nopbc.icc.g++.4 b/examples/PACKAGES/dielectric/log.07Mar23.nopbc.icc.g++.4 new file mode 100644 index 0000000000..e329d5c958 --- /dev/null +++ b/examples/PACKAGES/dielectric/log.07Mar23.nopbc.icc.g++.4 @@ -0,0 +1,132 @@ +LAMMPS (8 Feb 2023) + using 1 OpenMP thread(s) per MPI task +# Interface +newton off +units lj +atom_style dielectric +atom_modify map array +dimension 3 +boundary f f f + +variable method index gmres # gmres = BEM/GMRES + # icc = BEM/ICC* + # dof = Direct optimization of the functional + # none + +variable data index data.sphere + +read_data ${data} +read_data data.sphere +Reading data file ... + orthogonal box = (0 0 0) to (100 100 100) + 1 by 2 by 2 MPI processor grid +WARNING: Atom style in data file differs from currently defined atom style (src/read_data.cpp:620) + reading atoms ... + 2563 atoms +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.008 seconds + +group interface type 1 +2562 atoms in group interface +group ions type 2 3 +1 atoms in group ions + +pair_style lj/cut/coul/cut/dielectric 1.122 20.0 +pair_coeff * * 1.0 1.0 +pair_coeff 1 1 0.0 1.0 + +neigh_modify one 5000 + +#compute ef all efield/atom +#dump 1 all custom 100 all.dump id mol type q x y z #c_ef[1] c_ef[2] c_ef[3] +# +#dump 2 interface custom 100 interface.dump id mol type q x y z #c_ef[1] c_ef[2] c_ef[3] +#dump_modify 1 sort id + +fix 1 ions nve + +if "${method} == gmres" then "fix 3 interface polarize/bem/gmres 1 1.0e-4" elif "${method} == icc" "fix 3 interface polarize/bem/icc 1 1.0e-4" elif "${method} == dof" "fix 3 interface polarize/functional 1 1.0e-4" else "print 'Unsupported method for polarization' " +fix 3 interface polarize/bem/icc 1 1.0e-4 + +thermo 1000 +thermo_style custom step evdwl ecoul elong epair +thermo_modify flush yes + +run 0 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- DIELECTRIC package: doi:10.1016/j.cpc.2019.03.006 + +@Article{TrungCPC19, + author = {Trung Dac Nguyen and Honghao Li and Debarshee Bagchi and Francisco J. Solis and Olvera de la Cruz, Monica} + title = {Incorporating Surface Polarization Effects Into Large-Scale + Coarse-Grained Molecular Dynamics Simulation}, + journal = {Comput.\ Phys.\ Commun.}, + year = 2019, + volume = 241, + pages = {80--91} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule +BEM/ICC solver for 2562 induced charges + using pair style lj/cut/coul/cut/dielectric +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 5000, page size: 100000 + master list distance cutoff = 20.3 + ghost atom cutoff = 20.3 + binsize = 10.15, bins = 10 10 10 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut/coul/cut/dielectric, perpetual + attributes: full, newton off + pair build: full/bin + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 14.03 | 14.12 | 14.41 Mbytes + Step E_vdwl E_coul E_long E_pair + 0 0 2.1870503e-07 0 2.1870503e-07 +Loop time of 2.408e-06 on 4 procs for 0 steps with 2563 atoms + +135.0% CPU use with 4 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 +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 | | 2.408e-06 | | |100.00 + +Nlocal: 640.75 ave 674 max 609 min +Histogram: 1 0 0 0 2 0 0 0 0 1 +Nghost: 1922.25 ave 1954 max 1889 min +Histogram: 1 0 0 0 0 2 0 0 0 1 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 1.6414e+06 ave 1.72639e+06 max 1.56007e+06 min +Histogram: 1 0 0 0 2 0 0 0 0 1 + +Total # of neighbors = 6565612 +Ave neighs/atom = 2561.6902 +Ave special neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 + + + +Total wall time: 0:00:00 From 9e57bedea2b4747376d8a9fc7f515a749e9d6817 Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Tue, 7 Mar 2023 11:51:14 -0600 Subject: [PATCH 35/44] Fixed bugs when mistakenly replacing all "NULL" with "nullptr" with FixPolarizeFunctional, reduced the number of induced charges so that in.nopbc with dof finishes in a reasonable time --- examples/PACKAGES/dielectric/data.sphere | 3213 ++++---------------- examples/PACKAGES/dielectric/in.nopbc | 4 +- src/DIELECTRIC/fix_polarize_functional.cpp | 6 +- 3 files changed, 651 insertions(+), 2572 deletions(-) diff --git a/examples/PACKAGES/dielectric/data.sphere b/examples/PACKAGES/dielectric/data.sphere index 4a81df26ec..ede3849635 100644 --- a/examples/PACKAGES/dielectric/data.sphere +++ b/examples/PACKAGES/dielectric/data.sphere @@ -1,6 +1,6 @@ -LAMMPS data file: 2563 atoms for a single point charge near a dielectric sphere, 2564 for two opposite charges +LAMMPS data file: sphere radius = 5; ion distance to center = 7, epsilon inside = 35 outside = 80 -2563 atoms +643 atoms 3 atom types 0.000000 100.000000 xlo xhi @@ -14,2569 +14,648 @@ Masses 2 1 3 1 -Atoms # dielectric : id mol type q x y z normx normy normz area_per_patch ed em epsilon curvature +Atoms # dielectric -1 1 1 0 50 55.2573 41.4935 0 0.525731 -0.850651 0.490491 45 57.5 57.5 0 -2 1 1 0 50.4064 55.7206 41.8079 0.0406403 0.572055 -0.819208 0.490491 45 57.5 57.5 0 -3 1 1 0 49.5936 55.7206 41.8079 -0.0406403 0.572055 -0.819208 0.490491 45 57.5 57.5 0 -4 1 1 0 50.8109 56.1564 42.1616 0.081086 0.615642 -0.783843 0.490491 45 57.5 57.5 0 -5 1 1 0 50 56.1768 42.1357 0 0.617676 -0.786433 0.490491 45 57.5 57.5 0 -6 1 1 0 49.1891 56.1564 42.1616 -0.081086 0.615642 -0.783843 0.490491 45 57.5 57.5 0 -7 1 1 0 51.2114 56.5628 42.5527 0.121144 0.656282 -0.744727 0.490491 45 57.5 57.5 0 -8 1 1 0 50.4064 56.6088 42.5061 0.0406418 0.660883 -0.749387 0.490491 45 57.5 57.5 0 -9 1 1 0 51.6062 56.9378 42.9795 0.160622 0.69378 -0.702047 0.490491 45 57.5 57.5 0 -10 1 1 0 50.8057 57.0062 42.9103 0.0805729 0.700622 -0.708969 0.490491 45 57.5 57.5 0 -11 1 1 0 50 57.0291 42.8872 0 0.702907 -0.711282 0.490491 45 57.5 57.5 0 -12 1 1 0 49.5936 56.6088 42.5061 -0.0406418 0.660883 -0.749387 0.490491 45 57.5 57.5 0 -13 1 1 0 48.7886 56.5628 42.5527 -0.121144 0.656282 -0.744727 0.490491 45 57.5 57.5 0 -14 1 1 0 49.1943 57.0062 42.9103 -0.0805729 0.700622 -0.708969 0.490491 45 57.5 57.5 0 -15 1 1 0 48.3938 56.9378 42.9795 -0.160622 0.69378 -0.702047 0.490491 45 57.5 57.5 0 -16 1 1 0 51.9933 57.2796 43.4399 0.199331 0.727959 -0.656006 0.490491 45 57.5 57.5 0 -17 1 1 0 51.2119 57.3889 43.3716 0.121192 0.738887 -0.662842 0.490491 45 57.5 57.5 0 -18 1 1 0 52.3709 57.5865 43.9317 0.237086 0.758652 -0.606825 0.490491 45 57.5 57.5 0 -19 1 1 0 51.5961 57.7184 43.8454 0.159613 0.771841 -0.615456 0.490491 45 57.5 57.5 0 -20 1 1 0 50.8114 57.802 43.7976 0.0811417 0.780205 -0.620239 0.490491 45 57.5 57.5 0 -21 1 1 0 52.7371 57.8572 44.4526 0.273706 0.785715 -0.55474 0.490491 45 57.5 57.5 0 -22 1 1 0 51.9727 58.015 44.3549 0.197274 0.801504 -0.564513 0.490491 45 57.5 57.5 0 -23 1 1 0 53.0902 58.0902 45 0.309017 0.809017 -0.5 0.490491 45 57.5 57.5 0 -24 1 1 0 52.3345 58.2715 44.888 0.233445 0.827147 -0.511205 0.490491 45 57.5 57.5 0 -25 1 1 0 51.5643 58.4018 44.8074 0.156434 0.840178 -0.519259 0.490491 45 57.5 57.5 0 -26 1 1 0 51.1908 58.1217 44.2886 0.119078 0.81217 -0.57114 0.490491 45 57.5 57.5 0 -27 1 1 0 50.4067 58.1752 44.2554 0.040675 0.817523 -0.574458 0.490491 45 57.5 57.5 0 -28 1 1 0 50.7846 58.4803 44.7589 0.0784592 0.848029 -0.52411 0.490491 45 57.5 57.5 0 -29 1 1 0 50 58.5065 44.7427 0 0.850651 -0.525731 0.490491 45 57.5 57.5 0 -30 1 1 0 48.7881 57.3889 43.3716 -0.121192 0.738887 -0.662842 0.490491 45 57.5 57.5 0 -31 1 1 0 48.0067 57.2796 43.4399 -0.199331 0.727959 -0.656006 0.490491 45 57.5 57.5 0 -32 1 1 0 49.1886 57.802 43.7976 -0.0811417 0.780205 -0.620239 0.490491 45 57.5 57.5 0 -33 1 1 0 48.4039 57.7184 43.8454 -0.159613 0.771841 -0.615456 0.490491 45 57.5 57.5 0 -34 1 1 0 47.6291 57.5865 43.9317 -0.237086 0.758652 -0.606825 0.490491 45 57.5 57.5 0 -35 1 1 0 49.5933 58.1752 44.2554 -0.040675 0.817523 -0.574458 0.490491 45 57.5 57.5 0 -36 1 1 0 48.8092 58.1217 44.2886 -0.119078 0.81217 -0.57114 0.490491 45 57.5 57.5 0 -37 1 1 0 49.2154 58.4803 44.7589 -0.0784592 0.848029 -0.52411 0.490491 45 57.5 57.5 0 -38 1 1 0 48.4357 58.4018 44.8074 -0.156434 0.840178 -0.519259 0.490491 45 57.5 57.5 0 -39 1 1 0 48.0273 58.015 44.3549 -0.197274 0.801504 -0.564513 0.490491 45 57.5 57.5 0 -40 1 1 0 47.2629 57.8572 44.4526 -0.273706 0.785715 -0.55474 0.490491 45 57.5 57.5 0 -41 1 1 0 47.6655 58.2715 44.888 -0.233445 0.827147 -0.511205 0.490491 45 57.5 57.5 0 -42 1 1 0 46.9098 58.0902 45 -0.309017 0.809017 -0.5 0.490491 45 57.5 57.5 0 -43 1 1 0 50.4068 57.435 43.325 0.0406769 0.743496 -0.667502 0.490491 45 57.5 57.5 0 -44 1 1 0 50 57.8279 43.7771 0 0.782786 -0.622291 0.490491 45 57.5 57.5 0 -45 1 1 0 49.5932 57.435 43.325 -0.0406769 0.743496 -0.667502 0.490491 45 57.5 57.5 0 -46 1 1 0 53.4285 58.2845 45.5713 0.342848 0.828447 -0.442867 0.490491 45 57.5 57.5 0 -47 1 1 0 52.7469 58.5264 45.5554 0.274694 0.85264 -0.444464 0.490491 45 57.5 57.5 0 -48 1 1 0 53.7504 58.4391 46.1639 0.375038 0.843912 -0.383614 0.490491 45 57.5 57.5 0 -49 1 1 0 53.0766 58.6973 46.1409 0.307659 0.869725 -0.385906 0.490491 45 57.5 57.5 0 -50 1 1 0 52.3868 58.9101 46.1381 0.238677 0.891007 -0.386187 0.490491 45 57.5 57.5 0 -51 1 1 0 54.0543 58.5534 46.7748 0.405434 0.855337 -0.322525 0.490491 45 57.5 57.5 0 -52 1 1 0 53.3921 58.8284 46.7514 0.339209 0.882837 -0.324863 0.490491 45 57.5 57.5 0 -53 1 1 0 54.3389 58.6267 47.4011 0.433888 0.862669 -0.259892 0.490491 45 57.5 57.5 0 -54 1 1 0 53.6852 58.9174 47.3734 0.368518 0.891742 -0.262661 0.490491 45 57.5 57.5 0 -55 1 1 0 53.0126 59.1624 47.3592 0.301258 0.916244 -0.264082 0.490491 45 57.5 57.5 0 -56 1 1 0 52.7063 59.0583 46.7407 0.270627 0.905832 -0.325929 0.490491 45 57.5 57.5 0 -57 1 1 0 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1 1 0 47.6755 59.3605 52.6415 -0.232455 0.93605 0.264151 0.490491 45 57.5 57.5 0 -212 1 1 0 48.3754 59.5106 52.6287 -0.16246 0.951057 0.262865 0.490491 45 57.5 57.5 0 -213 1 1 0 45.3973 58.6587 51.9602 -0.460266 0.865871 0.196015 0.490491 45 57.5 57.5 0 -214 1 1 0 46.0265 58.964 51.9641 -0.39735 0.896401 0.196412 0.490491 45 57.5 57.5 0 -215 1 1 0 45.1556 58.6493 51.312 -0.484441 0.864929 0.1312 0.490491 45 57.5 57.5 0 -216 1 1 0 45.7764 58.968 51.3175 -0.422363 0.896801 0.131749 0.490491 45 57.5 57.5 0 -217 1 1 0 46.4177 59.243 51.3166 -0.358229 0.924305 0.131656 0.490491 45 57.5 57.5 0 -218 1 1 0 44.937 58.5985 50.6576 -0.506298 0.859848 0.0657577 0.490491 45 57.5 57.5 0 -219 1 1 0 45.5463 58.9293 50.6582 -0.445365 0.892927 0.0658169 0.490491 45 57.5 57.5 0 -220 1 1 0 46.1828 59.2192 50.6599 -0.381722 0.921919 0.0659886 0.490491 45 57.5 57.5 0 -221 1 1 0 46.8322 59.462 50.6604 -0.316778 0.946198 0.0660427 0.490491 45 57.5 57.5 0 -222 1 1 0 48.0822 59.6119 51.9834 -0.19178 0.961188 0.198337 0.490491 45 57.5 57.5 0 -223 1 1 0 48.7727 59.7237 51.9858 -0.122729 0.97237 0.198581 0.490491 45 57.5 57.5 0 -224 1 1 0 47.7988 59.6639 51.3279 -0.220117 0.966393 0.132792 0.490491 45 57.5 57.5 0 -225 1 1 0 48.4845 59.7943 51.3326 -0.151549 0.979426 0.133256 0.490491 45 57.5 57.5 0 -226 1 1 0 49.1776 59.8769 51.3307 -0.0822422 0.987688 0.133071 0.490491 45 57.5 57.5 0 -227 1 1 0 47.5267 59.6664 50.6657 -0.247326 0.966643 0.0665668 0.490491 45 57.5 57.5 0 -228 1 1 0 48.204 59.8148 50.666 -0.179596 0.981483 0.0666046 0.490491 45 57.5 57.5 0 -229 1 1 0 48.8961 59.9165 50.6671 -0.110385 0.991648 0.0667095 0.490491 45 57.5 57.5 0 -230 1 1 0 49.5875 59.9692 50.6674 -0.0412479 0.996917 0.0667412 0.490491 45 57.5 57.5 0 -231 1 1 0 46.6939 59.2268 51.9839 -0.330606 0.922682 0.198387 0.490491 45 57.5 57.5 0 -232 1 1 0 47.1007 59.4782 51.3257 -0.289929 0.947822 0.13257 0.490491 45 57.5 57.5 0 -233 1 1 0 47.3845 59.4443 51.9909 -0.26155 0.944433 0.199094 0.490491 45 57.5 57.5 0 -234 1 1 0 52.7469 58.5264 54.4446 0.274694 0.85264 0.444464 0.490491 45 57.5 57.5 0 -235 1 1 0 53.4285 58.2845 54.4287 0.342848 0.828447 0.442867 0.490491 45 57.5 57.5 0 -236 1 1 0 52.3868 58.9101 53.8619 0.238677 0.891007 0.386187 0.490491 45 57.5 57.5 0 -237 1 1 0 53.0766 58.6973 53.8591 0.307659 0.869725 0.385906 0.490491 45 57.5 57.5 0 -238 1 1 0 53.7504 58.4391 53.8361 0.375038 0.843912 0.383614 0.490491 45 57.5 57.5 0 -239 1 1 0 52.0119 59.2388 53.2553 0.201189 0.92388 0.32553 0.490491 45 57.5 57.5 0 -240 1 1 0 52.7063 59.0583 53.2593 0.270627 0.905832 0.325929 0.490491 45 57.5 57.5 0 -241 1 1 0 51.6246 59.5106 52.6287 0.16246 0.951057 0.262865 0.490491 45 57.5 57.5 0 -242 1 1 0 52.3245 59.3605 52.6415 0.232455 0.93605 0.264151 0.490491 45 57.5 57.5 0 -243 1 1 0 53.0126 59.1624 52.6408 0.301258 0.916244 0.264082 0.490491 45 57.5 57.5 0 -244 1 1 0 53.3921 58.8284 53.2486 0.339209 0.882837 0.324863 0.490491 45 57.5 57.5 0 -245 1 1 0 54.0543 58.5534 53.2252 0.405434 0.855337 0.322525 0.490491 45 57.5 57.5 0 -246 1 1 0 53.6852 58.9174 52.6266 0.368518 0.891742 0.262661 0.490491 45 57.5 57.5 0 -247 1 1 0 54.3389 58.6267 52.5989 0.433888 0.862669 0.259892 0.490491 45 57.5 57.5 0 -248 1 1 0 51.2273 59.7237 51.9858 0.122729 0.97237 0.198581 0.490491 45 57.5 57.5 0 -249 1 1 0 51.9178 59.6119 51.9834 0.19178 0.961188 0.198337 0.490491 45 57.5 57.5 0 -250 1 1 0 50.8224 59.8769 51.3307 0.0822422 0.987688 0.133071 0.490491 45 57.5 57.5 0 -251 1 1 0 51.5155 59.7943 51.3326 0.151549 0.979426 0.133256 0.490491 45 57.5 57.5 0 -252 1 1 0 52.2012 59.6639 51.3279 0.220117 0.966393 0.132792 0.490491 45 57.5 57.5 0 -253 1 1 0 50.4125 59.9692 50.6674 0.0412479 0.996917 0.0667412 0.490491 45 57.5 57.5 0 -254 1 1 0 51.1039 59.9165 50.6671 0.110385 0.991648 0.0667095 0.490491 45 57.5 57.5 0 -255 1 1 0 51.796 59.8148 50.666 0.179596 0.981483 0.0666046 0.490491 45 57.5 57.5 0 -256 1 1 0 52.4733 59.6664 50.6657 0.247326 0.966643 0.0665668 0.490491 45 57.5 57.5 0 -257 1 1 0 53.9735 58.964 51.9641 0.39735 0.896401 0.196412 0.490491 45 57.5 57.5 0 -258 1 1 0 54.6027 58.6587 51.9602 0.460266 0.865871 0.196015 0.490491 45 57.5 57.5 0 -259 1 1 0 53.5823 59.243 51.3166 0.358229 0.924305 0.131656 0.490491 45 57.5 57.5 0 -260 1 1 0 54.2236 58.968 51.3175 0.422363 0.896801 0.131749 0.490491 45 57.5 57.5 0 -261 1 1 0 54.8444 58.6493 51.312 0.484441 0.864929 0.1312 0.490491 45 57.5 57.5 0 -262 1 1 0 53.1678 59.462 50.6604 0.316778 0.946198 0.0660427 0.490491 45 57.5 57.5 0 -263 1 1 0 53.8172 59.2192 50.6599 0.381722 0.921919 0.0659886 0.490491 45 57.5 57.5 0 -264 1 1 0 54.4537 58.9293 50.6582 0.445365 0.892927 0.0658169 0.490491 45 57.5 57.5 0 -265 1 1 0 55.063 58.5985 50.6576 0.506298 0.859848 0.0657577 0.490491 45 57.5 57.5 0 -266 1 1 0 52.6155 59.4443 51.9909 0.26155 0.944433 0.199094 0.490491 45 57.5 57.5 0 -267 1 1 0 52.8993 59.4782 51.3257 0.289929 0.947822 0.13257 0.490491 45 57.5 57.5 0 -268 1 1 0 53.3061 59.2268 51.9839 0.330606 0.922682 0.198387 0.490491 45 57.5 57.5 0 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57.5 57.5 0 -281 1 1 0 50.413 58.8476 54.6421 0.0412991 0.88476 0.464213 0.490491 45 57.5 57.5 0 -282 1 1 0 50.8232 59.1298 53.9961 0.0823235 0.912983 0.399607 0.490491 45 57.5 57.5 0 -283 1 1 0 51.1976 58.7934 54.6088 0.119755 0.879344 0.460882 0.490491 45 57.5 57.5 0 -284 1 1 0 51.228 59.3513 53.3234 0.1228 0.93513 0.332342 0.490491 45 57.5 57.5 0 -285 1 1 0 51.6101 59.0484 53.9414 0.161007 0.904839 0.394136 0.490491 45 57.5 57.5 0 -286 1 1 0 51.9823 58.6853 54.5426 0.198227 0.868535 0.454262 0.490491 45 57.5 57.5 0 -287 1 1 0 49.587 59.4162 53.3414 -0.0413021 0.941618 0.33414 0.490491 45 57.5 57.5 0 -288 1 1 0 50.413 59.4162 53.3414 0.0413021 0.941618 0.33414 0.490491 45 57.5 57.5 0 -289 1 1 0 50 59.1609 54.0097 0 0.916092 0.400968 0.490491 45 57.5 57.5 0 -290 1 1 0 50 54.6566 58.8497 0 0.465657 0.884965 0.490491 45 57.5 57.5 0 -291 1 1 0 49.3424 55.063 58.5985 -0.0657577 0.506298 0.859848 0.490491 45 57.5 57.5 0 -292 1 1 0 50 54.0336 59.1504 0 0.403355 0.915043 0.490491 45 57.5 57.5 0 -293 1 1 0 49.3418 54.4537 58.9293 -0.0658169 0.445365 0.892927 0.490491 45 57.5 57.5 0 -294 1 1 0 48.688 54.8444 58.6493 -0.1312 0.484441 0.864929 0.490491 45 57.5 57.5 0 -295 1 1 0 50 53.3912 59.4074 0 0.339122 0.940742 0.490491 45 57.5 57.5 0 -296 1 1 0 49.3401 53.8172 59.2192 -0.0659885 0.381722 0.921919 0.490491 45 57.5 57.5 0 -297 1 1 0 50 52.7327 59.6194 0 0.273267 0.961938 0.490491 45 57.5 57.5 0 -298 1 1 0 49.3396 53.1678 59.462 -0.0660427 0.316778 0.946198 0.490491 45 57.5 57.5 0 -299 1 1 0 48.6834 53.5823 59.243 -0.131656 0.358229 0.924305 0.490491 45 57.5 57.5 0 -300 1 1 0 48.6825 54.2236 58.968 -0.131749 0.422363 0.896801 0.490491 45 57.5 57.5 0 -301 1 1 0 48.0398 54.6027 58.6587 -0.196015 0.460266 0.865871 0.490491 45 57.5 57.5 0 -302 1 1 0 48.0359 53.9735 58.964 -0.196412 0.39735 0.896401 0.490491 45 57.5 57.5 0 -303 1 1 0 47.4011 54.3389 58.6267 -0.259892 0.433888 0.862669 0.490491 45 57.5 57.5 0 -304 1 1 0 50 52.061 59.7853 0 0.206103 0.97853 0.490491 45 57.5 57.5 0 -305 1 1 0 49.3343 52.4733 59.6664 -0.0665668 0.247326 0.966643 0.490491 45 57.5 57.5 0 -306 1 1 0 50 51.3795 59.9044 0 0.137952 0.990439 0.490491 45 57.5 57.5 0 -307 1 1 0 49.334 51.796 59.8148 -0.0666046 0.179596 0.981483 0.490491 45 57.5 57.5 0 -308 1 1 0 48.6721 52.2012 59.6639 -0.132792 0.220117 0.966393 0.490491 45 57.5 57.5 0 -309 1 1 0 50 50.6914 59.9761 0 0.0691418 0.997607 0.490491 45 57.5 57.5 0 -310 1 1 0 49.3329 51.1039 59.9165 -0.0667095 0.110385 0.991648 0.490491 45 57.5 57.5 0 -311 1 1 0 50 50 60 0 0 1 0.490491 45 57.5 57.5 0 -312 1 1 0 49.3326 50.4125 59.9692 -0.0667412 0.0412479 0.996917 0.490491 45 57.5 57.5 0 -313 1 1 0 48.6693 50.8224 59.8769 -0.133071 0.0822422 0.987688 0.490491 45 57.5 57.5 0 -314 1 1 0 48.6674 51.5155 59.7943 -0.133256 0.151549 0.979426 0.490491 45 57.5 57.5 0 -315 1 1 0 48.0166 51.9178 59.6119 -0.198337 0.19178 0.961188 0.490491 45 57.5 57.5 0 -316 1 1 0 48.0142 51.2273 59.7237 -0.198581 0.122729 0.97237 0.490491 45 57.5 57.5 0 -317 1 1 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0.828447 0.490491 45 57.5 57.5 0 -329 1 1 0 45.5554 52.7469 58.5264 -0.444464 0.274694 0.85264 0.490491 45 57.5 57.5 0 -330 1 1 0 45 53.0902 58.0902 -0.5 0.309017 0.809017 0.490491 45 57.5 57.5 0 -331 1 1 0 48.6743 52.8993 59.4782 -0.13257 0.289929 0.947822 0.490491 45 57.5 57.5 0 -332 1 1 0 48.0091 52.6155 59.4443 -0.199094 0.26155 0.944433 0.490491 45 57.5 57.5 0 -333 1 1 0 48.0161 53.3061 59.2268 -0.198387 0.330606 0.922682 0.490491 45 57.5 57.5 0 -334 1 1 0 50 49.3086 59.9761 0 -0.0691418 0.997607 0.490491 45 57.5 57.5 0 -335 1 1 0 49.3326 49.5875 59.9692 -0.0667412 -0.0412479 0.996917 0.490491 45 57.5 57.5 0 -336 1 1 0 50 48.6205 59.9044 0 -0.137952 0.990439 0.490491 45 57.5 57.5 0 -337 1 1 0 49.3329 48.8961 59.9165 -0.0667095 -0.110385 0.991648 0.490491 45 57.5 57.5 0 -338 1 1 0 48.6693 49.1776 59.8769 -0.133071 -0.0822422 0.987688 0.490491 45 57.5 57.5 0 -339 1 1 0 50 47.939 59.7853 0 -0.206103 0.97853 0.490491 45 57.5 57.5 0 -340 1 1 0 49.334 48.204 59.8148 -0.0666046 -0.179596 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1 0 54.4287 53.4285 58.2845 0.442867 0.342848 0.828447 0.490491 45 57.5 57.5 0 -458 1 1 0 53.8591 53.0766 58.6973 0.385906 0.307659 0.869725 0.490491 45 57.5 57.5 0 -459 1 1 0 55 53.0902 58.0902 0.5 0.309017 0.809017 0.490491 45 57.5 57.5 0 -460 1 1 0 54.4446 52.7469 58.5264 0.444464 0.274694 0.85264 0.490491 45 57.5 57.5 0 -461 1 1 0 53.8619 52.3868 58.9101 0.386187 0.238677 0.891007 0.490491 45 57.5 57.5 0 -462 1 1 0 53.2593 52.7063 59.0583 0.325929 0.270627 0.905832 0.490491 45 57.5 57.5 0 -463 1 1 0 52.6415 52.3245 59.3605 0.264151 0.232455 0.93605 0.490491 45 57.5 57.5 0 -464 1 1 0 53.2553 52.0119 59.2388 0.32553 0.201189 0.92388 0.490491 45 57.5 57.5 0 -465 1 1 0 52.6287 51.6246 59.5106 0.262865 0.16246 0.951057 0.490491 45 57.5 57.5 0 -466 1 1 0 50.6657 52.4733 59.6664 0.0665668 0.247326 0.966643 0.490491 45 57.5 57.5 0 -467 1 1 0 51.3279 52.2012 59.6639 0.132792 0.220117 0.966393 0.490491 45 57.5 57.5 0 -468 1 1 0 50.666 51.796 59.8148 0.0666046 0.179596 0.981483 0.490491 45 57.5 57.5 0 -469 1 1 0 51.9834 51.9178 59.6119 0.198337 0.19178 0.961188 0.490491 45 57.5 57.5 0 -470 1 1 0 51.3326 51.5155 59.7943 0.133256 0.151549 0.979426 0.490491 45 57.5 57.5 0 -471 1 1 0 51.9858 51.2273 59.7237 0.198581 0.122729 0.97237 0.490491 45 57.5 57.5 0 -472 1 1 0 51.3307 50.8224 59.8769 0.133071 0.0822422 0.987688 0.490491 45 57.5 57.5 0 -473 1 1 0 50.6671 51.1039 59.9165 0.0667095 0.110385 0.991648 0.490491 45 57.5 57.5 0 -474 1 1 0 50.6674 50.4125 59.9692 0.0667412 0.0412479 0.996917 0.490491 45 57.5 57.5 0 -475 1 1 0 51.9839 53.3061 59.2268 0.198387 0.330606 0.922682 0.490491 45 57.5 57.5 0 -476 1 1 0 51.9909 52.6155 59.4443 0.199094 0.26155 0.944433 0.490491 45 57.5 57.5 0 -477 1 1 0 51.3257 52.8993 59.4782 0.13257 0.289929 0.947822 0.490491 45 57.5 57.5 0 -478 1 1 0 55.5474 52.7371 57.8572 0.55474 0.273706 0.785715 0.490491 45 57.5 57.5 0 -479 1 1 0 55.112 52.3345 58.2715 0.511205 0.233445 0.827147 0.490491 45 57.5 57.5 0 -480 1 1 0 56.0683 52.3709 57.5865 0.606825 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48.7886 56.5628 0.744727 -0.121144 0.656282 0.490491 45 57.5 57.5 0 -505 1 1 0 57.0205 48.3938 56.9378 0.702047 -0.160622 0.69378 0.490491 45 57.5 57.5 0 -506 1 1 0 55.7446 49.5933 58.1752 0.574458 -0.040675 0.817523 0.490491 45 57.5 57.5 0 -507 1 1 0 55.2411 49.2154 58.4803 0.52411 -0.0784592 0.848029 0.490491 45 57.5 57.5 0 -508 1 1 0 56.2024 49.1886 57.802 0.620239 -0.0811417 0.780205 0.490491 45 57.5 57.5 0 -509 1 1 0 55.7114 48.8092 58.1217 0.57114 -0.119078 0.81217 0.490491 45 57.5 57.5 0 -510 1 1 0 55.1926 48.4357 58.4018 0.519259 -0.156434 0.840178 0.490491 45 57.5 57.5 0 -511 1 1 0 56.6284 48.7881 57.3889 0.662842 -0.121192 0.738887 0.490491 45 57.5 57.5 0 -512 1 1 0 56.1546 48.4039 57.7184 0.615456 -0.159613 0.771841 0.490491 45 57.5 57.5 0 -513 1 1 0 56.5601 48.0067 57.2796 0.656006 -0.199331 0.727959 0.490491 45 57.5 57.5 0 -514 1 1 0 56.0683 47.6291 57.5865 0.606825 -0.237086 0.758652 0.490491 45 57.5 57.5 0 -515 1 1 0 55.6451 48.0273 58.015 0.564513 -0.197274 0.801504 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1 0 54.4287 46.5715 58.2845 0.442867 -0.342848 0.828447 0.490491 45 57.5 57.5 0 -540 1 1 0 53.8361 46.2496 58.4391 0.383614 -0.375038 0.843912 0.490491 45 57.5 57.5 0 -541 1 1 0 53.2486 46.6079 58.8284 0.324863 -0.339209 0.882837 0.490491 45 57.5 57.5 0 -542 1 1 0 52.6266 46.3148 58.9174 0.262661 -0.368518 0.891742 0.490491 45 57.5 57.5 0 -543 1 1 0 53.2252 45.9457 58.5534 0.322525 -0.405434 0.855337 0.490491 45 57.5 57.5 0 -544 1 1 0 52.5989 45.6611 58.6267 0.259892 -0.433888 0.862669 0.490491 45 57.5 57.5 0 -545 1 1 0 50.6604 46.8322 59.462 0.0660427 -0.316778 0.946198 0.490491 45 57.5 57.5 0 -546 1 1 0 51.3166 46.4177 59.243 0.131656 -0.358229 0.924305 0.490491 45 57.5 57.5 0 -547 1 1 0 50.6599 46.1828 59.2192 0.0659885 -0.381722 0.921919 0.490491 45 57.5 57.5 0 -548 1 1 0 51.9641 46.0265 58.964 0.196412 -0.39735 0.896401 0.490491 45 57.5 57.5 0 -549 1 1 0 51.3175 45.7764 58.968 0.131749 -0.422363 0.896801 0.490491 45 57.5 57.5 0 -550 1 1 0 51.9602 45.3973 58.6587 0.196015 -0.460266 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51.228 59.3513 0.332342 0.1228 0.93513 0.490491 45 57.5 57.5 0 -563 1 1 0 54.6421 49.587 58.8476 0.464213 -0.0412991 0.88476 0.490491 45 57.5 57.5 0 -564 1 1 0 54.6088 48.8024 58.7934 0.460882 -0.119755 0.879344 0.490491 45 57.5 57.5 0 -565 1 1 0 53.9961 49.1768 59.1298 0.399607 -0.0823235 0.912983 0.490491 45 57.5 57.5 0 -566 1 1 0 54.5426 48.0177 58.6853 0.454262 -0.198227 0.868535 0.490491 45 57.5 57.5 0 -567 1 1 0 53.9414 48.3899 59.0484 0.394136 -0.161007 0.904839 0.490491 45 57.5 57.5 0 -568 1 1 0 53.3234 48.772 59.3513 0.332342 -0.1228 0.93513 0.490491 45 57.5 57.5 0 -569 1 1 0 52.6552 50.815 59.6065 0.265519 0.081501 0.960655 0.490491 45 57.5 57.5 0 -570 1 1 0 52.664 50 59.6386 0.266405 0 0.963861 0.490491 45 57.5 57.5 0 -571 1 1 0 52.0037 50.4125 59.7885 0.200368 0.0412506 0.978852 0.490491 45 57.5 57.5 0 -572 1 1 0 52.6552 49.185 59.6065 0.265519 -0.081501 0.960655 0.490491 45 57.5 57.5 0 -573 1 1 0 52.0037 49.5875 59.7885 0.200368 -0.0412506 0.978852 0.490491 45 57.5 57.5 0 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51.9641 -0.39735 -0.896401 0.196412 0.490491 45 57.5 57.5 0 -982 1 1 0 45.3973 41.3413 51.9602 -0.460266 -0.865871 0.196015 0.490491 45 57.5 57.5 0 -983 1 1 0 46.4177 40.757 51.3166 -0.358229 -0.924305 0.131656 0.490491 45 57.5 57.5 0 -984 1 1 0 45.7764 41.032 51.3175 -0.422363 -0.896801 0.131749 0.490491 45 57.5 57.5 0 -985 1 1 0 45.1556 41.3507 51.312 -0.484441 -0.864929 0.1312 0.490491 45 57.5 57.5 0 -986 1 1 0 46.8322 40.538 50.6604 -0.316778 -0.946198 0.0660427 0.490491 45 57.5 57.5 0 -987 1 1 0 46.1828 40.7808 50.6599 -0.381722 -0.921919 0.0659886 0.490491 45 57.5 57.5 0 -988 1 1 0 46.6088 40.5926 50 -0.339122 -0.940742 0 0.490491 45 57.5 57.5 0 -989 1 1 0 45.9664 40.8496 50 -0.403355 -0.915043 0 0.490491 45 57.5 57.5 0 -990 1 1 0 45.5463 41.0707 50.6582 -0.445365 -0.892927 0.0658169 0.490491 45 57.5 57.5 0 -991 1 1 0 44.937 41.4015 50.6576 -0.506298 -0.859848 0.0657577 0.490491 45 57.5 57.5 0 -992 1 1 0 45.3434 41.1503 50 -0.465657 -0.884965 0 0.490491 45 57.5 57.5 0 -993 1 1 0 44.7427 41.4935 50 -0.525731 -0.850651 0 0.490491 45 57.5 57.5 0 -994 1 1 0 47.3845 40.5557 51.9909 -0.26155 -0.944433 0.199094 0.490491 45 57.5 57.5 0 -995 1 1 0 47.1007 40.5218 51.3257 -0.289929 -0.947822 0.13257 0.490491 45 57.5 57.5 0 -996 1 1 0 46.6939 40.7732 51.9839 -0.330606 -0.922682 0.198387 0.490491 45 57.5 57.5 0 -997 1 1 0 51.9823 41.3147 54.5426 0.198227 -0.868535 0.454262 0.490491 45 57.5 57.5 0 -998 1 1 0 51.6101 40.9516 53.9414 0.161007 -0.904839 0.394136 0.490491 45 57.5 57.5 0 -999 1 1 0 51.228 40.6487 53.3234 0.1228 -0.93513 0.332342 0.490491 45 57.5 57.5 0 -1000 1 1 0 50.8232 40.8702 53.9961 0.0823235 -0.912983 0.399607 0.490491 45 57.5 57.5 0 -1001 1 1 0 51.1976 41.2066 54.6088 0.119755 -0.879344 0.460882 0.490491 45 57.5 57.5 0 -1002 1 1 0 50.413 41.1524 54.6421 0.0412991 -0.88476 0.464213 0.490491 45 57.5 57.5 0 -1003 1 1 0 50.815 40.3935 52.6552 0.081501 -0.960655 0.265519 0.490491 45 57.5 57.5 0 -1004 1 1 0 50.4125 40.2115 52.0037 0.0412506 -0.978852 0.200368 0.490491 45 57.5 57.5 0 -1005 1 1 0 50 40.3614 52.664 0 -0.963861 0.266405 0.490491 45 57.5 57.5 0 -1006 1 1 0 50 40.0895 51.3352 0 -0.991046 0.133524 0.490491 45 57.5 57.5 0 -1007 1 1 0 49.5875 40.2115 52.0037 -0.0412506 -0.978852 0.200368 0.490491 45 57.5 57.5 0 -1008 1 1 0 49.185 40.3935 52.6552 -0.081501 -0.960655 0.265519 0.490491 45 57.5 57.5 0 -1009 1 1 0 49.587 41.1524 54.6421 -0.0412991 -0.88476 0.464213 0.490491 45 57.5 57.5 0 -1010 1 1 0 49.1768 40.8702 53.9961 -0.0823235 -0.912983 0.399607 0.490491 45 57.5 57.5 0 -1011 1 1 0 48.8024 41.2066 54.6088 -0.119755 -0.879344 0.460882 0.490491 45 57.5 57.5 0 -1012 1 1 0 48.772 40.6487 53.3234 -0.1228 -0.93513 0.332342 0.490491 45 57.5 57.5 0 -1013 1 1 0 48.3899 40.9516 53.9414 -0.161007 -0.904839 0.394136 0.490491 45 57.5 57.5 0 -1014 1 1 0 48.0177 41.3147 54.5426 -0.198227 -0.868535 0.454262 0.490491 45 57.5 57.5 0 -1015 1 1 0 50.413 40.5838 53.3414 0.0413021 -0.941618 0.33414 0.490491 45 57.5 57.5 0 -1016 1 1 0 49.587 40.5838 53.3414 -0.0413021 -0.941618 0.33414 0.490491 45 57.5 57.5 0 -1017 1 1 0 50 40.8391 54.0097 0 -0.916092 0.400968 0.490491 45 57.5 57.5 0 -1018 1 1 0 49.5936 44.2794 41.8079 -0.0406403 -0.572055 -0.819208 0.490491 45 57.5 57.5 0 -1019 1 1 0 50.4064 44.2794 41.8079 0.0406403 -0.572055 -0.819208 0.490491 45 57.5 57.5 0 -1020 1 1 0 49.1891 43.8436 42.1616 -0.081086 -0.615642 -0.783843 0.490491 45 57.5 57.5 0 -1021 1 1 0 50 43.8232 42.1357 0 -0.617676 -0.786433 0.490491 45 57.5 57.5 0 -1022 1 1 0 50.8109 43.8436 42.1616 0.081086 -0.615642 -0.783843 0.490491 45 57.5 57.5 0 -1023 1 1 0 48.7886 43.4372 42.5527 -0.121144 -0.656282 -0.744727 0.490491 45 57.5 57.5 0 -1024 1 1 0 49.5936 43.3912 42.5061 -0.0406418 -0.660883 -0.749387 0.490491 45 57.5 57.5 0 -1025 1 1 0 48.3938 43.0622 42.9795 -0.160622 -0.69378 -0.702047 0.490491 45 57.5 57.5 0 -1026 1 1 0 49.1943 42.9938 42.9103 -0.0805729 -0.700622 -0.708969 0.490491 45 57.5 57.5 0 -1027 1 1 0 50 42.9709 42.8872 0 -0.702907 -0.711282 0.490491 45 57.5 57.5 0 -1028 1 1 0 50.4064 43.3912 42.5061 0.0406418 -0.660883 -0.749387 0.490491 45 57.5 57.5 0 -1029 1 1 0 51.2114 43.4372 42.5527 0.121144 -0.656282 -0.744727 0.490491 45 57.5 57.5 0 -1030 1 1 0 50.8057 42.9938 42.9103 0.0805729 -0.700622 -0.708969 0.490491 45 57.5 57.5 0 -1031 1 1 0 51.6062 43.0622 42.9795 0.160622 -0.69378 -0.702047 0.490491 45 57.5 57.5 0 -1032 1 1 0 48.0067 42.7204 43.4399 -0.199331 -0.727959 -0.656006 0.490491 45 57.5 57.5 0 -1033 1 1 0 48.7881 42.6111 43.3716 -0.121192 -0.738887 -0.662842 0.490491 45 57.5 57.5 0 -1034 1 1 0 47.6291 42.4135 43.9317 -0.237086 -0.758652 -0.606825 0.490491 45 57.5 57.5 0 -1035 1 1 0 48.4039 42.2816 43.8454 -0.159613 -0.771841 -0.615456 0.490491 45 57.5 57.5 0 -1036 1 1 0 49.1886 42.198 43.7976 -0.0811417 -0.780205 -0.620239 0.490491 45 57.5 57.5 0 -1037 1 1 0 47.2629 42.1428 44.4526 -0.273706 -0.785715 -0.55474 0.490491 45 57.5 57.5 0 -1038 1 1 0 48.0273 41.985 44.3549 -0.197274 -0.801504 -0.564513 0.490491 45 57.5 57.5 0 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0.237086 -0.758652 -0.606825 0.490491 45 57.5 57.5 0 -1051 1 1 0 50.4067 41.8248 44.2554 0.040675 -0.817523 -0.574458 0.490491 45 57.5 57.5 0 -1052 1 1 0 51.1908 41.8783 44.2886 0.119078 -0.81217 -0.57114 0.490491 45 57.5 57.5 0 -1053 1 1 0 50.7846 41.5197 44.7589 0.0784592 -0.848029 -0.52411 0.490491 45 57.5 57.5 0 -1054 1 1 0 51.5643 41.5982 44.8074 0.156434 -0.840178 -0.519259 0.490491 45 57.5 57.5 0 -1055 1 1 0 51.9727 41.985 44.3549 0.197274 -0.801504 -0.564513 0.490491 45 57.5 57.5 0 -1056 1 1 0 52.7371 42.1428 44.4526 0.273706 -0.785715 -0.55474 0.490491 45 57.5 57.5 0 -1057 1 1 0 52.3345 41.7285 44.888 0.233445 -0.827147 -0.511205 0.490491 45 57.5 57.5 0 -1058 1 1 0 53.0902 41.9098 45 0.309017 -0.809017 -0.5 0.490491 45 57.5 57.5 0 -1059 1 1 0 49.5932 42.565 43.325 -0.0406769 -0.743496 -0.667502 0.490491 45 57.5 57.5 0 -1060 1 1 0 50 42.1721 43.7771 0 -0.782786 -0.622291 0.490491 45 57.5 57.5 0 -1061 1 1 0 50.4068 42.565 43.325 0.0406769 -0.743496 -0.667502 0.490491 45 57.5 57.5 0 -1062 1 1 0 46.5715 41.7155 45.5713 -0.342848 -0.828447 -0.442867 0.490491 45 57.5 57.5 0 -1063 1 1 0 47.2531 41.4736 45.5554 -0.274694 -0.85264 -0.444464 0.490491 45 57.5 57.5 0 -1064 1 1 0 46.2496 41.5609 46.1639 -0.375038 -0.843912 -0.383614 0.490491 45 57.5 57.5 0 -1065 1 1 0 46.9234 41.3027 46.1409 -0.307659 -0.869725 -0.385906 0.490491 45 57.5 57.5 0 -1066 1 1 0 47.6132 41.0899 46.1381 -0.238677 -0.891007 -0.386187 0.490491 45 57.5 57.5 0 -1067 1 1 0 45.9457 41.4466 46.7748 -0.405434 -0.855337 -0.322525 0.490491 45 57.5 57.5 0 -1068 1 1 0 46.6079 41.1716 46.7514 -0.339209 -0.882837 -0.324863 0.490491 45 57.5 57.5 0 -1069 1 1 0 45.6611 41.3733 47.4011 -0.433888 -0.862669 -0.259892 0.490491 45 57.5 57.5 0 -1070 1 1 0 46.3148 41.0826 47.3734 -0.368518 -0.891742 -0.262661 0.490491 45 57.5 57.5 0 -1071 1 1 0 46.9874 40.8376 47.3592 -0.301258 -0.916244 -0.264082 0.490491 45 57.5 57.5 0 -1072 1 1 0 47.2937 40.9417 46.7407 -0.270627 -0.905832 -0.325929 0.490491 45 57.5 57.5 0 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40.538 49.3396 -0.316778 -0.946198 -0.0660427 0.490491 45 57.5 57.5 0 -1085 1 1 0 48.0822 40.3881 48.0166 -0.19178 -0.961188 -0.198337 0.490491 45 57.5 57.5 0 -1086 1 1 0 48.7727 40.2763 48.0142 -0.122729 -0.97237 -0.198581 0.490491 45 57.5 57.5 0 -1087 1 1 0 47.7988 40.3361 48.6721 -0.220117 -0.966393 -0.132792 0.490491 45 57.5 57.5 0 -1088 1 1 0 48.4845 40.2057 48.6674 -0.151549 -0.979426 -0.133256 0.490491 45 57.5 57.5 0 -1089 1 1 0 49.1776 40.1231 48.6693 -0.0822422 -0.987688 -0.133071 0.490491 45 57.5 57.5 0 -1090 1 1 0 47.5267 40.3336 49.3343 -0.247326 -0.966643 -0.0665668 0.490491 45 57.5 57.5 0 -1091 1 1 0 48.204 40.1852 49.334 -0.179596 -0.981483 -0.0666046 0.490491 45 57.5 57.5 0 -1092 1 1 0 48.8961 40.0835 49.3329 -0.110385 -0.991648 -0.0667095 0.490491 45 57.5 57.5 0 -1093 1 1 0 49.5875 40.0308 49.3326 -0.0412479 -0.996917 -0.0667412 0.490491 45 57.5 57.5 0 -1094 1 1 0 46.6939 40.7732 48.0161 -0.330606 -0.922682 -0.198387 0.490491 45 57.5 57.5 0 -1095 1 1 0 47.1007 40.5218 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40.0895 51.3352 50 -0.991046 0.133524 0 0.490491 45 57.5 57.5 0 -1292 1 1 0 40.2115 52.0037 49.5875 -0.978852 0.200368 -0.0412506 0.490491 45 57.5 57.5 0 -1293 1 1 0 40.3935 52.6552 49.185 -0.960655 0.265519 -0.081501 0.490491 45 57.5 57.5 0 -1294 1 1 0 41.1524 54.6421 49.587 -0.88476 0.464213 -0.0412991 0.490491 45 57.5 57.5 0 -1295 1 1 0 40.8702 53.9961 49.1768 -0.912983 0.399607 -0.0823235 0.490491 45 57.5 57.5 0 -1296 1 1 0 41.2066 54.6088 48.8024 -0.879344 0.460882 -0.119755 0.490491 45 57.5 57.5 0 -1297 1 1 0 40.6487 53.3234 48.772 -0.93513 0.332342 -0.1228 0.490491 45 57.5 57.5 0 -1298 1 1 0 40.9516 53.9414 48.3899 -0.904839 0.394136 -0.161007 0.490491 45 57.5 57.5 0 -1299 1 1 0 41.3147 54.5426 48.0177 -0.868535 0.454262 -0.198227 0.490491 45 57.5 57.5 0 -1300 1 1 0 40.5838 53.3414 50.413 -0.941618 0.33414 0.0413021 0.490491 45 57.5 57.5 0 -1301 1 1 0 40.5838 53.3414 49.587 -0.941618 0.33414 -0.0413021 0.490491 45 57.5 57.5 0 -1302 1 1 0 40.8391 54.0097 50 -0.916092 0.400968 0 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43.4372 42.5527 51.2114 -0.656282 -0.744727 0.121144 0.490491 45 57.5 57.5 0 -1315 1 1 0 42.9938 42.9103 50.8057 -0.700622 -0.708969 0.0805729 0.490491 45 57.5 57.5 0 -1316 1 1 0 43.0622 42.9795 51.6062 -0.69378 -0.702047 0.160622 0.490491 45 57.5 57.5 0 -1317 1 1 0 42.7204 43.4399 48.0067 -0.727959 -0.656006 -0.199331 0.490491 45 57.5 57.5 0 -1318 1 1 0 42.6111 43.3716 48.7881 -0.738887 -0.662842 -0.121192 0.490491 45 57.5 57.5 0 -1319 1 1 0 42.4135 43.9317 47.6291 -0.758652 -0.606825 -0.237086 0.490491 45 57.5 57.5 0 -1320 1 1 0 42.2816 43.8454 48.4039 -0.771841 -0.615456 -0.159613 0.490491 45 57.5 57.5 0 -1321 1 1 0 42.198 43.7976 49.1886 -0.780205 -0.620239 -0.0811417 0.490491 45 57.5 57.5 0 -1322 1 1 0 42.1428 44.4526 47.2629 -0.785715 -0.55474 -0.273706 0.490491 45 57.5 57.5 0 -1323 1 1 0 41.985 44.3549 48.0273 -0.801504 -0.564513 -0.197274 0.490491 45 57.5 57.5 0 -1324 1 1 0 41.9098 45 46.9098 -0.809017 -0.5 -0.309017 0.490491 45 57.5 57.5 0 -1325 1 1 0 41.7285 44.888 47.6655 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45.5554 47.2531 -0.85264 -0.444464 -0.274694 0.490491 45 57.5 57.5 0 -1349 1 1 0 41.5609 46.1639 46.2496 -0.843912 -0.383614 -0.375038 0.490491 45 57.5 57.5 0 -1350 1 1 0 41.3027 46.1409 46.9234 -0.869725 -0.385906 -0.307659 0.490491 45 57.5 57.5 0 -1351 1 1 0 41.0899 46.1381 47.6132 -0.891007 -0.386187 -0.238677 0.490491 45 57.5 57.5 0 -1352 1 1 0 41.4466 46.7748 45.9457 -0.855337 -0.322525 -0.405434 0.490491 45 57.5 57.5 0 -1353 1 1 0 41.1716 46.7514 46.6079 -0.882837 -0.324863 -0.339209 0.490491 45 57.5 57.5 0 -1354 1 1 0 41.3733 47.4011 45.6611 -0.862669 -0.259892 -0.433888 0.490491 45 57.5 57.5 0 -1355 1 1 0 41.0826 47.3734 46.3148 -0.891742 -0.262661 -0.368518 0.490491 45 57.5 57.5 0 -1356 1 1 0 40.8376 47.3592 46.9874 -0.916244 -0.264082 -0.301258 0.490491 45 57.5 57.5 0 -1357 1 1 0 40.9417 46.7407 47.2937 -0.905832 -0.325929 -0.270627 0.490491 45 57.5 57.5 0 -1358 1 1 0 40.7612 46.7447 47.9881 -0.92388 -0.32553 -0.201189 0.490491 45 57.5 57.5 0 -1359 1 1 0 40.6395 47.3585 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0.490491 45 57.5 57.5 0 -1532 1 1 0 59.5106 52.6287 51.6246 0.951057 0.262865 0.16246 0.490491 45 57.5 57.5 0 -1533 1 1 0 59.3605 52.6415 52.3245 0.93605 0.264151 0.232455 0.490491 45 57.5 57.5 0 -1534 1 1 0 59.1624 52.6408 53.0126 0.916244 0.264082 0.301258 0.490491 45 57.5 57.5 0 -1535 1 1 0 58.8284 53.2486 53.3921 0.882837 0.324863 0.339209 0.490491 45 57.5 57.5 0 -1536 1 1 0 58.5534 53.2252 54.0543 0.855337 0.322525 0.405434 0.490491 45 57.5 57.5 0 -1537 1 1 0 58.9174 52.6266 53.6852 0.891742 0.262661 0.368518 0.490491 45 57.5 57.5 0 -1538 1 1 0 58.6267 52.5989 54.3389 0.862669 0.259892 0.433888 0.490491 45 57.5 57.5 0 -1539 1 1 0 59.7237 51.9858 51.2273 0.97237 0.198581 0.122729 0.490491 45 57.5 57.5 0 -1540 1 1 0 59.6119 51.9834 51.9178 0.961188 0.198337 0.19178 0.490491 45 57.5 57.5 0 -1541 1 1 0 59.8769 51.3307 50.8224 0.987688 0.133071 0.0822422 0.490491 45 57.5 57.5 0 -1542 1 1 0 59.7943 51.3326 51.5155 0.979426 0.133256 0.151549 0.490491 45 57.5 57.5 0 -1543 1 1 0 59.6639 51.3279 52.2012 0.966393 0.132792 0.220117 0.490491 45 57.5 57.5 0 -1544 1 1 0 59.9692 50.6674 50.4125 0.996917 0.0667412 0.0412479 0.490491 45 57.5 57.5 0 -1545 1 1 0 59.9165 50.6671 51.1039 0.991648 0.0667095 0.110385 0.490491 45 57.5 57.5 0 -1546 1 1 0 59.9761 50 50.6914 0.997607 0 0.0691418 0.490491 45 57.5 57.5 0 -1547 1 1 0 59.9044 50 51.3795 0.990439 0 0.137952 0.490491 45 57.5 57.5 0 -1548 1 1 0 59.8148 50.666 51.796 0.981483 0.0666046 0.179596 0.490491 45 57.5 57.5 0 -1549 1 1 0 59.6664 50.6657 52.4733 0.966643 0.0665668 0.247326 0.490491 45 57.5 57.5 0 -1550 1 1 0 59.7853 50 52.061 0.97853 0 0.206103 0.490491 45 57.5 57.5 0 -1551 1 1 0 59.6194 50 52.7327 0.961938 0 0.273267 0.490491 45 57.5 57.5 0 -1552 1 1 0 58.964 51.9641 53.9735 0.896401 0.196412 0.39735 0.490491 45 57.5 57.5 0 -1553 1 1 0 58.6587 51.9602 54.6027 0.865871 0.196015 0.460266 0.490491 45 57.5 57.5 0 -1554 1 1 0 59.243 51.3166 53.5823 0.924305 0.131656 0.358229 0.490491 45 57.5 57.5 0 -1555 1 1 0 58.968 51.3175 54.2236 0.896801 0.131749 0.422363 0.490491 45 57.5 57.5 0 -1556 1 1 0 58.6493 51.312 54.8444 0.864929 0.1312 0.484441 0.490491 45 57.5 57.5 0 -1557 1 1 0 59.462 50.6604 53.1678 0.946198 0.0660427 0.316778 0.490491 45 57.5 57.5 0 -1558 1 1 0 59.2192 50.6599 53.8172 0.921919 0.0659886 0.381722 0.490491 45 57.5 57.5 0 -1559 1 1 0 59.4074 50 53.3912 0.940742 0 0.339122 0.490491 45 57.5 57.5 0 -1560 1 1 0 59.1504 50 54.0336 0.915043 0 0.403355 0.490491 45 57.5 57.5 0 -1561 1 1 0 58.9293 50.6582 54.4537 0.892927 0.0658169 0.445365 0.490491 45 57.5 57.5 0 -1562 1 1 0 58.5985 50.6576 55.063 0.859848 0.0657577 0.506298 0.490491 45 57.5 57.5 0 -1563 1 1 0 58.8497 50 54.6566 0.884965 0 0.465657 0.490491 45 57.5 57.5 0 -1564 1 1 0 59.4443 51.9909 52.6155 0.944433 0.199094 0.26155 0.490491 45 57.5 57.5 0 -1565 1 1 0 59.4782 51.3257 52.8993 0.947822 0.13257 0.289929 0.490491 45 57.5 57.5 0 -1566 1 1 0 59.2268 51.9839 53.3061 0.922682 0.198387 0.330606 0.490491 45 57.5 57.5 0 -1567 1 1 0 58.6853 54.5426 48.0177 0.868535 0.454262 -0.198227 0.490491 45 57.5 57.5 0 -1568 1 1 0 59.0484 53.9414 48.3899 0.904839 0.394136 -0.161007 0.490491 45 57.5 57.5 0 -1569 1 1 0 59.3513 53.3234 48.772 0.93513 0.332342 -0.1228 0.490491 45 57.5 57.5 0 -1570 1 1 0 59.1298 53.9961 49.1768 0.912983 0.399607 -0.0823235 0.490491 45 57.5 57.5 0 -1571 1 1 0 58.7934 54.6088 48.8024 0.879344 0.460882 -0.119755 0.490491 45 57.5 57.5 0 -1572 1 1 0 58.8476 54.6421 49.587 0.88476 0.464213 -0.0412991 0.490491 45 57.5 57.5 0 -1573 1 1 0 59.6065 52.6552 49.185 0.960655 0.265519 -0.081501 0.490491 45 57.5 57.5 0 -1574 1 1 0 59.7885 52.0037 49.5875 0.978852 0.200368 -0.0412506 0.490491 45 57.5 57.5 0 -1575 1 1 0 59.6386 52.664 50 0.963861 0.266405 0 0.490491 45 57.5 57.5 0 -1576 1 1 0 59.9105 51.3352 50 0.991046 0.133524 0 0.490491 45 57.5 57.5 0 -1577 1 1 0 59.7885 52.0037 50.4125 0.978852 0.200368 0.0412506 0.490491 45 57.5 57.5 0 -1578 1 1 0 59.6065 52.6552 50.815 0.960655 0.265519 0.081501 0.490491 45 57.5 57.5 0 -1579 1 1 0 58.8476 54.6421 50.413 0.88476 0.464213 0.0412991 0.490491 45 57.5 57.5 0 -1580 1 1 0 59.1298 53.9961 50.8232 0.912983 0.399607 0.0823235 0.490491 45 57.5 57.5 0 -1581 1 1 0 58.7934 54.6088 51.1976 0.879344 0.460882 0.119755 0.490491 45 57.5 57.5 0 -1582 1 1 0 59.3513 53.3234 51.228 0.93513 0.332342 0.1228 0.490491 45 57.5 57.5 0 -1583 1 1 0 59.0484 53.9414 51.6101 0.904839 0.394136 0.161007 0.490491 45 57.5 57.5 0 -1584 1 1 0 58.6853 54.5426 51.9823 0.868535 0.454262 0.198227 0.490491 45 57.5 57.5 0 -1585 1 1 0 59.4162 53.3414 49.587 0.941618 0.33414 -0.0413021 0.490491 45 57.5 57.5 0 -1586 1 1 0 59.4162 53.3414 50.413 0.941618 0.33414 0.0413021 0.490491 45 57.5 57.5 0 -1587 1 1 0 59.1609 54.0097 50 0.916092 0.400968 0 0.490491 45 57.5 57.5 0 -1588 1 1 0 55.7206 41.8079 50.4064 0.572055 -0.819207 0.0406403 0.490491 45 57.5 57.5 0 -1589 1 1 0 55.7206 41.8079 49.5936 0.572055 -0.819207 -0.0406403 0.490491 45 57.5 57.5 0 -1590 1 1 0 56.1564 42.1616 50.8109 0.615642 -0.783843 0.081086 0.490491 45 57.5 57.5 0 -1591 1 1 0 56.1768 42.1357 50 0.617676 -0.786433 0 0.490491 45 57.5 57.5 0 -1592 1 1 0 56.1564 42.1616 49.1891 0.615642 -0.783843 -0.081086 0.490491 45 57.5 57.5 0 -1593 1 1 0 56.5628 42.5527 51.2114 0.656282 -0.744727 0.121144 0.490491 45 57.5 57.5 0 -1594 1 1 0 56.6088 42.5061 50.4064 0.660883 -0.749387 0.0406418 0.490491 45 57.5 57.5 0 -1595 1 1 0 56.9378 42.9795 51.6062 0.69378 -0.702047 0.160622 0.490491 45 57.5 57.5 0 -1596 1 1 0 57.0062 42.9103 50.8057 0.700622 -0.708969 0.0805729 0.490491 45 57.5 57.5 0 -1597 1 1 0 57.0291 42.8872 50 0.702907 -0.711282 0 0.490491 45 57.5 57.5 0 -1598 1 1 0 56.6088 42.5061 49.5936 0.660883 -0.749387 -0.0406418 0.490491 45 57.5 57.5 0 -1599 1 1 0 56.5628 42.5527 48.7886 0.656282 -0.744727 -0.121144 0.490491 45 57.5 57.5 0 -1600 1 1 0 57.0062 42.9103 49.1943 0.700622 -0.708969 -0.0805729 0.490491 45 57.5 57.5 0 -1601 1 1 0 56.9378 42.9795 48.3938 0.69378 -0.702047 -0.160622 0.490491 45 57.5 57.5 0 -1602 1 1 0 57.2796 43.4399 51.9933 0.727959 -0.656006 0.199331 0.490491 45 57.5 57.5 0 -1603 1 1 0 57.3889 43.3716 51.2119 0.738887 -0.662842 0.121192 0.490491 45 57.5 57.5 0 -1604 1 1 0 57.5865 43.9317 52.3709 0.758652 -0.606825 0.237086 0.490491 45 57.5 57.5 0 -1605 1 1 0 57.7184 43.8454 51.5961 0.771841 -0.615456 0.159613 0.490491 45 57.5 57.5 0 -1606 1 1 0 57.802 43.7976 50.8114 0.780205 -0.620239 0.0811417 0.490491 45 57.5 57.5 0 -1607 1 1 0 57.8572 44.4526 52.7371 0.785715 -0.55474 0.273706 0.490491 45 57.5 57.5 0 -1608 1 1 0 58.015 44.3549 51.9727 0.801504 -0.564513 0.197274 0.490491 45 57.5 57.5 0 -1609 1 1 0 58.0902 45 53.0902 0.809017 -0.5 0.309017 0.490491 45 57.5 57.5 0 -1610 1 1 0 58.2715 44.888 52.3345 0.827147 -0.511205 0.233445 0.490491 45 57.5 57.5 0 -1611 1 1 0 58.4018 44.8074 51.5643 0.840178 -0.519259 0.156434 0.490491 45 57.5 57.5 0 -1612 1 1 0 58.1217 44.2886 51.1908 0.81217 -0.57114 0.119078 0.490491 45 57.5 57.5 0 -1613 1 1 0 58.1752 44.2554 50.4067 0.817523 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57.5 0 -1625 1 1 0 58.015 44.3549 48.0273 0.801504 -0.564513 -0.197274 0.490491 45 57.5 57.5 0 -1626 1 1 0 57.8572 44.4526 47.2629 0.785715 -0.55474 -0.273706 0.490491 45 57.5 57.5 0 -1627 1 1 0 58.2715 44.888 47.6655 0.827147 -0.511205 -0.233445 0.490491 45 57.5 57.5 0 -1628 1 1 0 58.0902 45 46.9098 0.809017 -0.5 -0.309017 0.490491 45 57.5 57.5 0 -1629 1 1 0 57.435 43.325 50.4068 0.743496 -0.667502 0.0406769 0.490491 45 57.5 57.5 0 -1630 1 1 0 57.8279 43.7771 50 0.782786 -0.622291 0 0.490491 45 57.5 57.5 0 -1631 1 1 0 57.435 43.325 49.5932 0.743496 -0.667502 -0.0406769 0.490491 45 57.5 57.5 0 -1632 1 1 0 58.2845 45.5713 53.4285 0.828447 -0.442867 0.342848 0.490491 45 57.5 57.5 0 -1633 1 1 0 58.5264 45.5554 52.7469 0.85264 -0.444464 0.274694 0.490491 45 57.5 57.5 0 -1634 1 1 0 58.4391 46.1639 53.7504 0.843912 -0.383614 0.375038 0.490491 45 57.5 57.5 0 -1635 1 1 0 58.6973 46.1409 53.0766 0.869725 -0.385906 0.307659 0.490491 45 57.5 57.5 0 -1636 1 1 0 58.9101 46.1381 52.3868 0.891007 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57.5 0 -1648 1 1 0 58.6493 48.688 54.8444 0.864929 -0.1312 0.484441 0.490491 45 57.5 57.5 0 -1649 1 1 0 58.968 48.6825 54.2236 0.896801 -0.131749 0.422363 0.490491 45 57.5 57.5 0 -1650 1 1 0 59.243 48.6834 53.5823 0.924305 -0.131656 0.358229 0.490491 45 57.5 57.5 0 -1651 1 1 0 58.5985 49.3424 55.063 0.859848 -0.0657577 0.506298 0.490491 45 57.5 57.5 0 -1652 1 1 0 58.9293 49.3418 54.4537 0.892927 -0.0658169 0.445365 0.490491 45 57.5 57.5 0 -1653 1 1 0 59.2192 49.3401 53.8172 0.921919 -0.0659886 0.381722 0.490491 45 57.5 57.5 0 -1654 1 1 0 59.462 49.3396 53.1678 0.946198 -0.0660427 0.316778 0.490491 45 57.5 57.5 0 -1655 1 1 0 59.6119 48.0166 51.9178 0.961188 -0.198337 0.19178 0.490491 45 57.5 57.5 0 -1656 1 1 0 59.7237 48.0142 51.2273 0.97237 -0.198581 0.122729 0.490491 45 57.5 57.5 0 -1657 1 1 0 59.6639 48.6721 52.2012 0.966393 -0.132792 0.220117 0.490491 45 57.5 57.5 0 -1658 1 1 0 59.7943 48.6674 51.5155 0.979426 -0.133256 0.151549 0.490491 45 57.5 57.5 0 -1659 1 1 0 59.8769 48.6693 50.8224 0.987688 -0.133071 0.0822422 0.490491 45 57.5 57.5 0 -1660 1 1 0 59.6664 49.3343 52.4733 0.966643 -0.0665668 0.247326 0.490491 45 57.5 57.5 0 -1661 1 1 0 59.8148 49.334 51.796 0.981483 -0.0666046 0.179596 0.490491 45 57.5 57.5 0 -1662 1 1 0 59.9165 49.3329 51.1039 0.991648 -0.0667095 0.110385 0.490491 45 57.5 57.5 0 -1663 1 1 0 59.9692 49.3326 50.4125 0.996917 -0.0667412 0.0412479 0.490491 45 57.5 57.5 0 -1664 1 1 0 59.2268 48.0161 53.3061 0.922682 -0.198387 0.330606 0.490491 45 57.5 57.5 0 -1665 1 1 0 59.4782 48.6743 52.8993 0.947822 -0.13257 0.289929 0.490491 45 57.5 57.5 0 -1666 1 1 0 59.4443 48.0091 52.6155 0.944433 -0.199094 0.26155 0.490491 45 57.5 57.5 0 -1667 1 1 0 58.5264 45.5554 47.2531 0.85264 -0.444464 -0.274694 0.490491 45 57.5 57.5 0 -1668 1 1 0 58.2845 45.5713 46.5715 0.828447 -0.442867 -0.342848 0.490491 45 57.5 57.5 0 -1669 1 1 0 58.9101 46.1381 47.6132 0.891007 -0.386187 -0.238677 0.490491 45 57.5 57.5 0 -1670 1 1 0 58.6973 46.1409 46.9234 0.869725 -0.385906 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57.5 0 -1682 1 1 0 59.6119 48.0166 48.0822 0.961188 -0.198337 -0.19178 0.490491 45 57.5 57.5 0 -1683 1 1 0 59.8769 48.6693 49.1776 0.987688 -0.133071 -0.0822422 0.490491 45 57.5 57.5 0 -1684 1 1 0 59.7943 48.6674 48.4845 0.979426 -0.133256 -0.151549 0.490491 45 57.5 57.5 0 -1685 1 1 0 59.6639 48.6721 47.7988 0.966393 -0.132792 -0.220117 0.490491 45 57.5 57.5 0 -1686 1 1 0 59.9692 49.3326 49.5875 0.996917 -0.0667412 -0.0412479 0.490491 45 57.5 57.5 0 -1687 1 1 0 59.9165 49.3329 48.8961 0.991648 -0.0667095 -0.110385 0.490491 45 57.5 57.5 0 -1688 1 1 0 59.8148 49.334 48.204 0.981483 -0.0666046 -0.179596 0.490491 45 57.5 57.5 0 -1689 1 1 0 59.6664 49.3343 47.5267 0.966643 -0.0665668 -0.247326 0.490491 45 57.5 57.5 0 -1690 1 1 0 58.964 48.0359 46.0265 0.896401 -0.196412 -0.39735 0.490491 45 57.5 57.5 0 -1691 1 1 0 58.6587 48.0398 45.3973 0.865871 -0.196015 -0.460266 0.490491 45 57.5 57.5 0 -1692 1 1 0 59.243 48.6834 46.4177 0.924305 -0.131656 -0.358229 0.490491 45 57.5 57.5 0 -1693 1 1 0 58.968 48.6825 45.7764 0.896801 -0.131749 -0.422363 0.490491 45 57.5 57.5 0 -1694 1 1 0 58.6493 48.688 45.1556 0.864929 -0.1312 -0.484441 0.490491 45 57.5 57.5 0 -1695 1 1 0 59.462 49.3396 46.8322 0.946198 -0.0660427 -0.316778 0.490491 45 57.5 57.5 0 -1696 1 1 0 59.2192 49.3401 46.1828 0.921919 -0.0659886 -0.381722 0.490491 45 57.5 57.5 0 -1697 1 1 0 58.9293 49.3418 45.5463 0.892927 -0.0658169 -0.445365 0.490491 45 57.5 57.5 0 -1698 1 1 0 58.5985 49.3424 44.937 0.859848 -0.0657577 -0.506298 0.490491 45 57.5 57.5 0 -1699 1 1 0 59.4443 48.0091 47.3845 0.944433 -0.199094 -0.26155 0.490491 45 57.5 57.5 0 -1700 1 1 0 59.4782 48.6743 47.1007 0.947822 -0.13257 -0.289929 0.490491 45 57.5 57.5 0 -1701 1 1 0 59.2268 48.0161 46.6939 0.922682 -0.198387 -0.330606 0.490491 45 57.5 57.5 0 -1702 1 1 0 58.6853 45.4574 51.9823 0.868535 -0.454262 0.198227 0.490491 45 57.5 57.5 0 -1703 1 1 0 59.0484 46.0586 51.6101 0.904839 -0.394136 0.161007 0.490491 45 57.5 57.5 0 -1704 1 1 0 59.3513 46.6766 51.228 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57.5 57.5 0 -1762 1 1 0 42.0983 51.4741 55.949 -0.79017 0.147413 0.594895 0.490491 45 57.5 57.5 0 -1763 1 1 0 42.0735 52.1302 55.7125 -0.79265 0.213023 0.571251 0.490491 45 57.5 57.5 0 -1764 1 1 0 41.7289 51.0649 55.5186 -0.82711 0.106494 0.551859 0.490491 45 57.5 57.5 0 -1765 1 1 0 41.6919 51.7253 55.2913 -0.830812 0.172532 0.529135 0.490491 45 57.5 57.5 0 -1766 1 1 0 41.6964 52.3723 55.0421 -0.830359 0.237228 0.504209 0.490491 45 57.5 57.5 0 -1767 1 1 0 42.6229 53.8673 55.5337 -0.737712 0.38673 0.553372 0.490491 45 57.5 57.5 0 -1768 1 1 0 42.747 54.4826 55.225 -0.725299 0.448259 0.522499 0.490491 45 57.5 57.5 0 -1769 1 1 0 42.1655 53.4615 55.1612 -0.783452 0.346153 0.516122 0.490491 45 57.5 57.5 0 -1770 1 1 0 42.2742 54.0829 54.8624 -0.772575 0.408286 0.48624 0.490491 45 57.5 57.5 0 -1771 1 1 0 42.4206 54.6843 54.5399 -0.757936 0.46843 0.45399 0.490491 45 57.5 57.5 0 -1772 1 1 0 41.7482 53.038 54.7623 -0.825175 0.303801 0.476225 0.490491 45 57.5 57.5 0 -1773 1 1 0 41.8377 53.6603 54.4698 -0.816233 0.366027 0.446977 0.490491 45 57.5 57.5 0 -1774 1 1 0 41.9698 54.2713 54.156 -0.803016 0.427135 0.415597 0.490491 45 57.5 57.5 0 -1775 1 1 0 42.141 54.8571 53.8268 -0.785899 0.485712 0.382683 0.490491 45 57.5 57.5 0 -1776 1 1 0 42.5056 52.5518 56.1093 -0.749435 0.25518 0.610926 0.490491 45 57.5 57.5 0 -1777 1 1 0 42.0989 52.8032 55.4511 -0.790112 0.280319 0.545109 0.490491 45 57.5 57.5 0 -1778 1 1 0 42.5466 53.2214 55.8369 -0.745339 0.322141 0.583692 0.490491 45 57.5 57.5 0 -1779 1 1 0 46.1732 57.859 54.8571 -0.382683 0.785899 0.485712 0.490491 45 57.5 57.5 0 -1780 1 1 0 45.4601 57.5794 54.6843 -0.45399 0.757936 0.46843 0.490491 45 57.5 57.5 0 -1781 1 1 0 45.844 58.0302 54.2713 -0.415597 0.803016 0.427135 0.490491 45 57.5 57.5 0 -1782 1 1 0 44.775 57.253 54.4826 -0.522499 0.725299 0.448259 0.490491 45 57.5 57.5 0 -1783 1 1 0 45.1376 57.7258 54.0829 -0.48624 0.772575 0.408286 0.490491 45 57.5 57.5 0 -1784 1 1 0 44.1221 56.8819 54.2533 -0.587785 0.688191 0.425325 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57.5 0 -1819 1 1 0 45.2908 56.1924 56.2831 -0.470917 0.619242 0.628313 0.490491 45 57.5 57.5 0 -1820 1 1 0 44.8662 56.4658 55.6425 -0.513375 0.646578 0.564254 0.490491 45 57.5 57.5 0 -1821 1 1 0 45.5604 56.7898 55.8472 -0.443957 0.678977 0.584716 0.490491 45 57.5 57.5 0 -1822 1 1 0 44.4758 56.6961 54.9644 -0.552418 0.669612 0.496441 0.490491 45 57.5 57.5 0 -1823 1 1 0 45.1479 57.0447 55.1797 -0.485208 0.704471 0.51797 0.490491 45 57.5 57.5 0 -1824 1 1 0 45.8573 57.3501 55.3678 -0.414272 0.735011 0.536784 0.490491 45 57.5 57.5 0 -1825 1 1 0 43.9252 55.4065 55.8195 -0.607478 0.54065 0.581952 0.490491 45 57.5 57.5 0 -1826 1 1 0 44.1805 56.0748 55.4065 -0.581952 0.607478 0.54065 0.490491 45 57.5 57.5 0 -1827 1 1 0 44.5935 55.8195 56.0748 -0.54065 0.581952 0.607478 0.490491 45 57.5 57.5 0 -1828 1 1 0 51.0649 55.5186 58.2711 0.106494 0.551859 0.82711 0.490491 45 57.5 57.5 0 -1829 1 1 0 51.4741 55.949 57.9017 0.147413 0.594895 0.79017 0.490491 45 57.5 57.5 0 -1830 1 1 0 51.8743 56.3458 57.4979 0.187432 0.634579 0.749786 0.490491 45 57.5 57.5 0 -1831 1 1 0 52.1302 55.7125 57.9265 0.213023 0.571251 0.79265 0.490491 45 57.5 57.5 0 -1832 1 1 0 51.7253 55.2913 58.3081 0.172532 0.529135 0.830812 0.490491 45 57.5 57.5 0 -1833 1 1 0 52.3723 55.0421 58.3036 0.237228 0.504209 0.830359 0.490491 45 57.5 57.5 0 -1834 1 1 0 52.289 56.7232 57.0398 0.228899 0.672319 0.703983 0.490491 45 57.5 57.5 0 -1835 1 1 0 52.6738 57.0524 56.5662 0.267381 0.705236 0.65662 0.490491 45 57.5 57.5 0 -1836 1 1 0 52.96 56.4741 57.0231 0.296004 0.647412 0.70231 0.490491 45 57.5 57.5 0 -1837 1 1 0 53.0521 57.3479 56.0574 0.305212 0.734794 0.605742 0.490491 45 57.5 57.5 0 -1838 1 1 0 53.4143 57.6041 55.5245 0.341435 0.760406 0.552454 0.490491 45 57.5 57.5 0 -1839 1 1 0 53.7175 57.0711 56.015 0.371748 0.707107 0.601501 0.490491 45 57.5 57.5 0 -1840 1 1 0 53.3469 56.7891 56.535 0.334691 0.678913 0.653497 0.490491 45 57.5 57.5 0 -1841 1 1 0 53.6159 56.1919 56.9704 0.361591 0.619186 0.697037 0.490491 45 57.5 57.5 0 -1842 1 1 0 53.9977 56.4945 56.4684 0.399769 0.649448 0.64684 0.490491 45 57.5 57.5 0 -1843 1 1 0 54.2533 55.8779 56.8819 0.425325 0.587785 0.688191 0.490491 45 57.5 57.5 0 -1844 1 1 0 53.038 54.7623 58.2518 0.303801 0.476225 0.825175 0.490491 45 57.5 57.5 0 -1845 1 1 0 53.4615 55.1612 57.8345 0.346153 0.516122 0.783452 0.490491 45 57.5 57.5 0 -1846 1 1 0 53.6603 54.4698 58.1623 0.366027 0.446977 0.816233 0.490491 45 57.5 57.5 0 -1847 1 1 0 53.8673 55.5337 57.3771 0.38673 0.553372 0.737712 0.490491 45 57.5 57.5 0 -1848 1 1 0 54.0829 54.8624 57.7258 0.408286 0.48624 0.772575 0.490491 45 57.5 57.5 0 -1849 1 1 0 54.4826 55.225 57.253 0.448259 0.522499 0.725299 0.490491 45 57.5 57.5 0 -1850 1 1 0 54.6843 54.5399 57.5794 0.46843 0.45399 0.757936 0.490491 45 57.5 57.5 0 -1851 1 1 0 54.2713 54.156 58.0302 0.427135 0.415597 0.803016 0.490491 45 57.5 57.5 0 -1852 1 1 0 54.8571 53.8268 57.859 0.485712 0.382683 0.785899 0.490491 45 57.5 57.5 0 -1853 1 1 0 52.5518 56.1093 57.4944 0.25518 0.610926 0.749435 0.490491 45 57.5 57.5 0 -1854 1 1 0 53.2214 55.8369 57.4534 0.322141 0.583692 0.745339 0.490491 45 57.5 57.5 0 -1855 1 1 0 52.8032 55.4511 57.9011 0.280319 0.545109 0.790112 0.490491 45 57.5 57.5 0 -1856 1 1 0 53.8268 57.859 54.8571 0.382683 0.785899 0.485712 0.490491 45 57.5 57.5 0 -1857 1 1 0 54.156 58.0302 54.2713 0.415597 0.803016 0.427135 0.490491 45 57.5 57.5 0 -1858 1 1 0 54.5399 57.5794 54.6843 0.45399 0.757936 0.46843 0.490491 45 57.5 57.5 0 -1859 1 1 0 54.4698 58.1623 53.6603 0.446977 0.816233 0.366027 0.490491 45 57.5 57.5 0 -1860 1 1 0 54.7623 58.2518 53.038 0.476225 0.825175 0.303801 0.490491 45 57.5 57.5 0 -1861 1 1 0 55.1612 57.8345 53.4615 0.516122 0.783452 0.346153 0.490491 45 57.5 57.5 0 -1862 1 1 0 54.8624 57.7258 54.0829 0.48624 0.772575 0.408286 0.490491 45 57.5 57.5 0 -1863 1 1 0 55.225 57.253 54.4826 0.522499 0.725299 0.448259 0.490491 45 57.5 57.5 0 -1864 1 1 0 55.5337 57.3771 53.8673 0.553372 0.737712 0.38673 0.490491 45 57.5 57.5 0 -1865 1 1 0 55.8779 56.8819 54.2533 0.587785 0.688191 0.425325 0.490491 45 57.5 57.5 0 -1866 1 1 0 55.0421 58.3036 52.3723 0.504209 0.830359 0.237228 0.490491 45 57.5 57.5 0 -1867 1 1 0 55.2913 58.3081 51.7253 0.529135 0.830812 0.172532 0.490491 45 57.5 57.5 0 -1868 1 1 0 55.7125 57.9265 52.1302 0.571251 0.79265 0.213023 0.490491 45 57.5 57.5 0 -1869 1 1 0 55.5186 58.2711 51.0649 0.551859 0.82711 0.106494 0.490491 45 57.5 57.5 0 -1870 1 1 0 55.949 57.9017 51.4741 0.594895 0.79017 0.147413 0.490491 45 57.5 57.5 0 -1871 1 1 0 56.3458 57.4979 51.8743 0.634579 0.749786 0.187432 0.490491 45 57.5 57.5 0 -1872 1 1 0 56.1919 56.9704 53.6159 0.619186 0.697037 0.361591 0.490491 45 57.5 57.5 0 -1873 1 1 0 56.4945 56.4684 53.9977 0.649448 0.64684 0.399769 0.490491 45 57.5 57.5 0 -1874 1 1 0 56.4741 57.0231 52.96 0.647412 0.70231 0.296004 0.490491 45 57.5 57.5 0 -1875 1 1 0 56.7891 56.535 53.3469 0.678913 0.653497 0.334691 0.490491 45 57.5 57.5 0 -1876 1 1 0 57.0711 56.015 53.7175 0.707107 0.601501 0.371748 0.490491 45 57.5 57.5 0 -1877 1 1 0 56.7232 57.0398 52.289 0.672319 0.703983 0.228899 0.490491 45 57.5 57.5 0 -1878 1 1 0 57.0524 56.5662 52.6738 0.705236 0.65662 0.267381 0.490491 45 57.5 57.5 0 -1879 1 1 0 57.3479 56.0574 53.0521 0.734794 0.605742 0.305212 0.490491 45 57.5 57.5 0 -1880 1 1 0 57.6041 55.5245 53.4143 0.760406 0.552454 0.341435 0.490491 45 57.5 57.5 0 -1881 1 1 0 55.4511 57.9011 52.8032 0.545109 0.790112 0.280319 0.490491 45 57.5 57.5 0 -1882 1 1 0 56.1093 57.4944 52.5518 0.610926 0.749435 0.25518 0.490491 45 57.5 57.5 0 -1883 1 1 0 55.8369 57.4534 53.2214 0.583692 0.745339 0.322141 0.490491 45 57.5 57.5 0 -1884 1 1 0 55.5245 53.4143 57.6041 0.552454 0.341435 0.760406 0.490491 45 57.5 57.5 0 -1885 1 1 0 56.015 53.7175 57.0711 0.601501 0.371748 0.707107 0.490491 45 57.5 57.5 0 -1886 1 1 0 56.0574 53.0521 57.3479 0.605742 0.305212 0.734794 0.490491 45 57.5 57.5 0 -1887 1 1 0 56.4684 53.9977 56.4945 0.64684 0.399769 0.649448 0.490491 45 57.5 57.5 0 -1888 1 1 0 56.535 53.3469 56.7891 0.653497 0.334691 0.678913 0.490491 45 57.5 57.5 0 -1889 1 1 0 56.8819 54.2533 55.8779 0.688191 0.425325 0.587785 0.490491 45 57.5 57.5 0 -1890 1 1 0 56.9704 53.6159 56.1919 0.697037 0.361591 0.619186 0.490491 45 57.5 57.5 0 -1891 1 1 0 57.0231 52.96 56.4741 0.70231 0.296004 0.647412 0.490491 45 57.5 57.5 0 -1892 1 1 0 56.5662 52.6738 57.0524 0.65662 0.267381 0.705236 0.490491 45 57.5 57.5 0 -1893 1 1 0 57.0398 52.289 56.7232 0.703983 0.228899 0.672319 0.490491 45 57.5 57.5 0 -1894 1 1 0 57.253 54.4826 55.225 0.725299 0.448259 0.522499 0.490491 45 57.5 57.5 0 -1895 1 1 0 57.3771 53.8673 55.5337 0.737712 0.38673 0.553372 0.490491 45 57.5 57.5 0 -1896 1 1 0 57.5794 54.6843 54.5399 0.757936 0.46843 0.45399 0.490491 45 57.5 57.5 0 -1897 1 1 0 57.7258 54.0829 54.8624 0.772575 0.408286 0.48624 0.490491 45 57.5 57.5 0 -1898 1 1 0 57.8345 53.4615 55.1612 0.783452 0.346153 0.516122 0.490491 45 57.5 57.5 0 -1899 1 1 0 57.859 54.8571 53.8268 0.785899 0.485712 0.382683 0.490491 45 57.5 57.5 0 -1900 1 1 0 58.0302 54.2713 54.156 0.803016 0.427135 0.415597 0.490491 45 57.5 57.5 0 -1901 1 1 0 58.1623 53.6603 54.4698 0.816233 0.366027 0.446977 0.490491 45 57.5 57.5 0 -1902 1 1 0 58.2518 53.038 54.7623 0.825175 0.303801 0.476225 0.490491 45 57.5 57.5 0 -1903 1 1 0 57.4979 51.8743 56.3458 0.749786 0.187432 0.634579 0.490491 45 57.5 57.5 0 -1904 1 1 0 57.9265 52.1302 55.7125 0.79265 0.213023 0.571251 0.490491 45 57.5 57.5 0 -1905 1 1 0 57.9017 51.4741 55.949 0.79017 0.147413 0.594895 0.490491 45 57.5 57.5 0 -1906 1 1 0 58.3036 52.3723 55.0421 0.830359 0.237228 0.504209 0.490491 45 57.5 57.5 0 -1907 1 1 0 58.3081 51.7253 55.2913 0.830812 0.172532 0.529135 0.490491 45 57.5 57.5 0 -1908 1 1 0 58.2711 51.0649 55.5186 0.82711 0.106494 0.551859 0.490491 45 57.5 57.5 0 -1909 1 1 0 57.4534 53.2214 55.8369 0.745339 0.322141 0.583692 0.490491 45 57.5 57.5 0 -1910 1 1 0 57.9011 52.8032 55.4511 0.790112 0.280319 0.545109 0.490491 45 57.5 57.5 0 -1911 1 1 0 57.4944 52.5518 56.1093 0.749435 0.25518 0.610926 0.490491 45 57.5 57.5 0 -1912 1 1 0 54.1427 57.3501 55.3678 0.414272 0.735011 0.536784 0.490491 45 57.5 57.5 0 -1913 1 1 0 54.8521 57.0447 55.1797 0.485208 0.704471 0.51797 0.490491 45 57.5 57.5 0 -1914 1 1 0 55.5242 56.6961 54.9644 0.552418 0.669612 0.496441 0.490491 45 57.5 57.5 0 -1915 1 1 0 55.1338 56.4658 55.6425 0.513375 0.646578 0.564254 0.490491 45 57.5 57.5 0 -1916 1 1 0 54.4396 56.7898 55.8472 0.443957 0.678977 0.584716 0.490491 45 57.5 57.5 0 -1917 1 1 0 54.7092 56.1924 56.2831 0.470917 0.619242 0.628313 0.490491 45 57.5 57.5 0 -1918 1 1 0 56.1924 56.2831 54.7092 0.619242 0.628313 0.470917 0.490491 45 57.5 57.5 0 -1919 1 1 0 56.7898 55.8472 54.4396 0.678977 0.584716 0.443957 0.490491 45 57.5 57.5 0 -1920 1 1 0 56.4658 55.6425 55.1338 0.646578 0.564254 0.513375 0.490491 45 57.5 57.5 0 -1921 1 1 0 57.3501 55.3678 54.1427 0.735011 0.536784 0.414272 0.490491 45 57.5 57.5 0 -1922 1 1 0 57.0447 55.1797 54.8521 0.704471 0.51797 0.485208 0.490491 45 57.5 57.5 0 -1923 1 1 0 56.6961 54.9644 55.5242 0.669612 0.496441 0.552418 0.490491 45 57.5 57.5 0 -1924 1 1 0 54.9644 55.5242 56.6961 0.496441 0.552418 0.669612 0.490491 45 57.5 57.5 0 -1925 1 1 0 55.6425 55.1338 56.4658 0.564254 0.513375 0.646578 0.490491 45 57.5 57.5 0 -1926 1 1 0 55.1797 54.8521 57.0447 0.51797 0.485208 0.704471 0.490491 45 57.5 57.5 0 -1927 1 1 0 56.2831 54.7092 56.1924 0.628313 0.470917 0.619242 0.490491 45 57.5 57.5 0 -1928 1 1 0 55.8472 54.4396 56.7898 0.584716 0.443957 0.678977 0.490491 45 57.5 57.5 0 -1929 1 1 0 55.3678 54.1427 57.3501 0.536784 0.414272 0.735011 0.490491 45 57.5 57.5 0 -1930 1 1 0 55.8195 56.0748 55.4065 0.581952 0.607478 0.54065 0.490491 45 57.5 57.5 0 -1931 1 1 0 56.0748 55.4065 55.8195 0.607478 0.54065 0.581952 0.490491 45 57.5 57.5 0 -1932 1 1 0 55.4065 55.8195 56.0748 0.54065 0.581952 0.607478 0.490491 45 57.5 57.5 0 -1933 1 1 0 48.9351 55.5186 41.7289 -0.106494 0.551859 -0.82711 0.490491 45 57.5 57.5 0 -1934 1 1 0 48.5259 55.949 42.0983 -0.147413 0.594895 -0.79017 0.490491 45 57.5 57.5 0 -1935 1 1 0 48.1257 56.3458 42.5021 -0.187432 0.634579 -0.749786 0.490491 45 57.5 57.5 0 -1936 1 1 0 47.8698 55.7125 42.0735 -0.213023 0.571251 -0.79265 0.490491 45 57.5 57.5 0 -1937 1 1 0 48.2747 55.2913 41.6919 -0.172532 0.529135 -0.830812 0.490491 45 57.5 57.5 0 -1938 1 1 0 47.6277 55.0421 41.6964 -0.237228 0.504209 -0.830359 0.490491 45 57.5 57.5 0 -1939 1 1 0 47.711 56.7232 42.9602 -0.228899 0.672319 -0.703983 0.490491 45 57.5 57.5 0 -1940 1 1 0 47.3262 57.0524 43.4338 -0.267381 0.705236 -0.65662 0.490491 45 57.5 57.5 0 -1941 1 1 0 47.04 56.4741 42.9769 -0.296004 0.647412 -0.70231 0.490491 45 57.5 57.5 0 -1942 1 1 0 46.9479 57.3479 43.9426 -0.305212 0.734794 -0.605742 0.490491 45 57.5 57.5 0 -1943 1 1 0 46.5857 57.6041 44.4755 -0.341435 0.760406 -0.552454 0.490491 45 57.5 57.5 0 -1944 1 1 0 46.2825 57.0711 43.985 -0.371748 0.707107 -0.601501 0.490491 45 57.5 57.5 0 -1945 1 1 0 46.6531 56.7891 43.465 -0.334691 0.678913 -0.653497 0.490491 45 57.5 57.5 0 -1946 1 1 0 46.3841 56.1919 43.0296 -0.361591 0.619186 -0.697037 0.490491 45 57.5 57.5 0 -1947 1 1 0 46.0023 56.4945 43.5316 -0.399769 0.649448 -0.64684 0.490491 45 57.5 57.5 0 -1948 1 1 0 45.7467 55.8779 43.1181 -0.425325 0.587785 -0.688191 0.490491 45 57.5 57.5 0 -1949 1 1 0 46.962 54.7623 41.7482 -0.303801 0.476225 -0.825175 0.490491 45 57.5 57.5 0 -1950 1 1 0 46.5385 55.1612 42.1655 -0.346153 0.516122 -0.783452 0.490491 45 57.5 57.5 0 -1951 1 1 0 46.3397 54.4698 41.8377 -0.366027 0.446977 -0.816233 0.490491 45 57.5 57.5 0 -1952 1 1 0 46.1327 55.5337 42.6229 -0.38673 0.553372 -0.737712 0.490491 45 57.5 57.5 0 -1953 1 1 0 45.9171 54.8624 42.2742 -0.408286 0.48624 -0.772575 0.490491 45 57.5 57.5 0 -1954 1 1 0 45.5174 55.225 42.747 -0.448259 0.522499 -0.725299 0.490491 45 57.5 57.5 0 -1955 1 1 0 45.3157 54.5399 42.4206 -0.46843 0.45399 -0.757936 0.490491 45 57.5 57.5 0 -1956 1 1 0 45.7287 54.156 41.9698 -0.427135 0.415597 -0.803016 0.490491 45 57.5 57.5 0 -1957 1 1 0 45.1429 53.8268 42.141 -0.485712 0.382683 -0.785899 0.490491 45 57.5 57.5 0 -1958 1 1 0 47.4482 56.1093 42.5056 -0.25518 0.610926 -0.749435 0.490491 45 57.5 57.5 0 -1959 1 1 0 46.7786 55.8369 42.5466 -0.322141 0.583692 -0.745339 0.490491 45 57.5 57.5 0 -1960 1 1 0 47.1968 55.4511 42.0989 -0.280319 0.545109 -0.790112 0.490491 45 57.5 57.5 0 -1961 1 1 0 46.1732 57.859 45.1429 -0.382683 0.785899 -0.485712 0.490491 45 57.5 57.5 0 -1962 1 1 0 45.844 58.0302 45.7287 -0.415597 0.803016 -0.427135 0.490491 45 57.5 57.5 0 -1963 1 1 0 45.4601 57.5794 45.3157 -0.45399 0.757936 -0.46843 0.490491 45 57.5 57.5 0 -1964 1 1 0 45.5302 58.1623 46.3397 -0.446977 0.816233 -0.366027 0.490491 45 57.5 57.5 0 -1965 1 1 0 45.2377 58.2518 46.962 -0.476225 0.825175 -0.303801 0.490491 45 57.5 57.5 0 -1966 1 1 0 44.8388 57.8345 46.5385 -0.516122 0.783452 -0.346153 0.490491 45 57.5 57.5 0 -1967 1 1 0 45.1376 57.7258 45.9171 -0.48624 0.772575 -0.408286 0.490491 45 57.5 57.5 0 -1968 1 1 0 44.775 57.253 45.5174 -0.522499 0.725299 -0.448259 0.490491 45 57.5 57.5 0 -1969 1 1 0 44.4663 57.3771 46.1327 -0.553372 0.737712 -0.38673 0.490491 45 57.5 57.5 0 -1970 1 1 0 44.1221 56.8819 45.7467 -0.587785 0.688191 -0.425325 0.490491 45 57.5 57.5 0 -1971 1 1 0 44.9579 58.3036 47.6277 -0.504209 0.830359 -0.237228 0.490491 45 57.5 57.5 0 -1972 1 1 0 44.7087 58.3081 48.2747 -0.529135 0.830812 -0.172532 0.490491 45 57.5 57.5 0 -1973 1 1 0 44.2875 57.9265 47.8698 -0.571251 0.79265 -0.213023 0.490491 45 57.5 57.5 0 -1974 1 1 0 44.4814 58.2711 48.9351 -0.551859 0.82711 -0.106494 0.490491 45 57.5 57.5 0 -1975 1 1 0 44.051 57.9017 48.5259 -0.594895 0.79017 -0.147413 0.490491 45 57.5 57.5 0 -1976 1 1 0 43.6542 57.4979 48.1257 -0.634579 0.749786 -0.187432 0.490491 45 57.5 57.5 0 -1977 1 1 0 43.8081 56.9704 46.3841 -0.619186 0.697037 -0.361591 0.490491 45 57.5 57.5 0 -1978 1 1 0 43.5055 56.4684 46.0023 -0.649448 0.64684 -0.399769 0.490491 45 57.5 57.5 0 -1979 1 1 0 43.5259 57.0231 47.04 -0.647412 0.70231 -0.296004 0.490491 45 57.5 57.5 0 -1980 1 1 0 43.2109 56.535 46.6531 -0.678913 0.653497 -0.334691 0.490491 45 57.5 57.5 0 -1981 1 1 0 42.9289 56.015 46.2825 -0.707107 0.601501 -0.371748 0.490491 45 57.5 57.5 0 -1982 1 1 0 43.2768 57.0398 47.711 -0.672319 0.703983 -0.228899 0.490491 45 57.5 57.5 0 -1983 1 1 0 42.9476 56.5662 47.3262 -0.705236 0.65662 -0.267381 0.490491 45 57.5 57.5 0 -1984 1 1 0 42.6521 56.0574 46.9479 -0.734794 0.605742 -0.305212 0.490491 45 57.5 57.5 0 -1985 1 1 0 42.3959 55.5245 46.5857 -0.760406 0.552454 -0.341435 0.490491 45 57.5 57.5 0 -1986 1 1 0 44.5489 57.9011 47.1968 -0.545109 0.790112 -0.280319 0.490491 45 57.5 57.5 0 -1987 1 1 0 43.8907 57.4944 47.4482 -0.610926 0.749435 -0.25518 0.490491 45 57.5 57.5 0 -1988 1 1 0 44.1631 57.4534 46.7786 -0.583692 0.745339 -0.322141 0.490491 45 57.5 57.5 0 -1989 1 1 0 44.4755 53.4143 42.3959 -0.552454 0.341435 -0.760406 0.490491 45 57.5 57.5 0 -1990 1 1 0 43.985 53.7175 42.9289 -0.601501 0.371748 -0.707107 0.490491 45 57.5 57.5 0 -1991 1 1 0 43.9426 53.0521 42.6521 -0.605742 0.305212 -0.734794 0.490491 45 57.5 57.5 0 -1992 1 1 0 43.5316 53.9977 43.5055 -0.64684 0.399769 -0.649448 0.490491 45 57.5 57.5 0 -1993 1 1 0 43.465 53.3469 43.2109 -0.653497 0.334691 -0.678913 0.490491 45 57.5 57.5 0 -1994 1 1 0 43.1181 54.2533 44.1221 -0.688191 0.425325 -0.587785 0.490491 45 57.5 57.5 0 -1995 1 1 0 43.0296 53.6159 43.8081 -0.697037 0.361591 -0.619186 0.490491 45 57.5 57.5 0 -1996 1 1 0 42.9769 52.96 43.5259 -0.70231 0.296004 -0.647412 0.490491 45 57.5 57.5 0 -1997 1 1 0 43.4338 52.6738 42.9476 -0.65662 0.267381 -0.705236 0.490491 45 57.5 57.5 0 -1998 1 1 0 42.9602 52.289 43.2768 -0.703983 0.228899 -0.672319 0.490491 45 57.5 57.5 0 -1999 1 1 0 42.747 54.4826 44.775 -0.725299 0.448259 -0.522499 0.490491 45 57.5 57.5 0 -2000 1 1 0 42.6229 53.8673 44.4663 -0.737712 0.38673 -0.553372 0.490491 45 57.5 57.5 0 -2001 1 1 0 42.4206 54.6843 45.4601 -0.757936 0.46843 -0.45399 0.490491 45 57.5 57.5 0 -2002 1 1 0 42.2742 54.0829 45.1376 -0.772575 0.408286 -0.48624 0.490491 45 57.5 57.5 0 -2003 1 1 0 42.1655 53.4615 44.8388 -0.783452 0.346153 -0.516122 0.490491 45 57.5 57.5 0 -2004 1 1 0 42.141 54.8571 46.1732 -0.785899 0.485712 -0.382683 0.490491 45 57.5 57.5 0 -2005 1 1 0 41.9698 54.2713 45.844 -0.803016 0.427135 -0.415597 0.490491 45 57.5 57.5 0 -2006 1 1 0 41.8377 53.6603 45.5302 -0.816233 0.366027 -0.446977 0.490491 45 57.5 57.5 0 -2007 1 1 0 41.7482 53.038 45.2377 -0.825175 0.303801 -0.476225 0.490491 45 57.5 57.5 0 -2008 1 1 0 42.5021 51.8743 43.6542 -0.749786 0.187432 -0.634579 0.490491 45 57.5 57.5 0 -2009 1 1 0 42.0735 52.1302 44.2875 -0.79265 0.213023 -0.571251 0.490491 45 57.5 57.5 0 -2010 1 1 0 42.0983 51.4741 44.051 -0.79017 0.147413 -0.594895 0.490491 45 57.5 57.5 0 -2011 1 1 0 41.6964 52.3723 44.9579 -0.830359 0.237228 -0.504209 0.490491 45 57.5 57.5 0 -2012 1 1 0 41.6919 51.7253 44.7087 -0.830812 0.172532 -0.529135 0.490491 45 57.5 57.5 0 -2013 1 1 0 41.7289 51.0649 44.4814 -0.82711 0.106494 -0.551859 0.490491 45 57.5 57.5 0 -2014 1 1 0 42.5466 53.2214 44.1631 -0.745339 0.322141 -0.583692 0.490491 45 57.5 57.5 0 -2015 1 1 0 42.0989 52.8032 44.5489 -0.790112 0.280319 -0.545109 0.490491 45 57.5 57.5 0 -2016 1 1 0 42.5056 52.5518 43.8907 -0.749435 0.25518 -0.610926 0.490491 45 57.5 57.5 0 -2017 1 1 0 45.8573 57.3501 44.6322 -0.414272 0.735011 -0.536784 0.490491 45 57.5 57.5 0 -2018 1 1 0 45.1479 57.0447 44.8203 -0.485208 0.704471 -0.51797 0.490491 45 57.5 57.5 0 -2019 1 1 0 44.4758 56.6961 45.0356 -0.552418 0.669612 -0.496441 0.490491 45 57.5 57.5 0 -2020 1 1 0 44.8662 56.4658 44.3575 -0.513375 0.646578 -0.564254 0.490491 45 57.5 57.5 0 -2021 1 1 0 45.5604 56.7898 44.1528 -0.443957 0.678977 -0.584716 0.490491 45 57.5 57.5 0 -2022 1 1 0 45.2908 56.1924 43.7169 -0.470917 0.619242 -0.628313 0.490491 45 57.5 57.5 0 -2023 1 1 0 43.8076 56.2831 45.2908 -0.619242 0.628313 -0.470917 0.490491 45 57.5 57.5 0 -2024 1 1 0 43.2102 55.8472 45.5604 -0.678977 0.584716 -0.443957 0.490491 45 57.5 57.5 0 -2025 1 1 0 43.5342 55.6425 44.8662 -0.646578 0.564254 -0.513375 0.490491 45 57.5 57.5 0 -2026 1 1 0 42.6499 55.3678 45.8573 -0.735011 0.536784 -0.414272 0.490491 45 57.5 57.5 0 -2027 1 1 0 42.9553 55.1797 45.1479 -0.704471 0.51797 -0.485208 0.490491 45 57.5 57.5 0 -2028 1 1 0 43.3039 54.9644 44.4758 -0.669612 0.496441 -0.552418 0.490491 45 57.5 57.5 0 -2029 1 1 0 45.0356 55.5242 43.3039 -0.496441 0.552418 -0.669612 0.490491 45 57.5 57.5 0 -2030 1 1 0 44.3575 55.1338 43.5342 -0.564254 0.513375 -0.646578 0.490491 45 57.5 57.5 0 -2031 1 1 0 44.8203 54.8521 42.9553 -0.51797 0.485208 -0.704471 0.490491 45 57.5 57.5 0 -2032 1 1 0 43.7169 54.7092 43.8076 -0.628313 0.470917 -0.619242 0.490491 45 57.5 57.5 0 -2033 1 1 0 44.1528 54.4396 43.2102 -0.584716 0.443957 -0.678977 0.490491 45 57.5 57.5 0 -2034 1 1 0 44.6322 54.1427 42.6499 -0.536784 0.414272 -0.735011 0.490491 45 57.5 57.5 0 -2035 1 1 0 44.1805 56.0748 44.5935 -0.581952 0.607478 -0.54065 0.490491 45 57.5 57.5 0 -2036 1 1 0 43.9252 55.4065 44.1805 -0.607478 0.54065 -0.581952 0.490491 45 57.5 57.5 0 -2037 1 1 0 44.5935 55.8195 43.9252 -0.54065 0.581952 -0.607478 0.490491 45 57.5 57.5 0 -2038 1 1 0 51.0649 55.5186 41.7289 0.106494 0.551859 -0.82711 0.490491 45 57.5 57.5 0 -2039 1 1 0 51.7253 55.2913 41.6919 0.172532 0.529135 -0.830812 0.490491 45 57.5 57.5 0 -2040 1 1 0 52.3723 55.0421 41.6964 0.237228 0.504209 -0.830359 0.490491 45 57.5 57.5 0 -2041 1 1 0 52.1302 55.7125 42.0735 0.213023 0.571251 -0.79265 0.490491 45 57.5 57.5 0 -2042 1 1 0 51.4741 55.949 42.0983 0.147413 0.594895 -0.79017 0.490491 45 57.5 57.5 0 -2043 1 1 0 51.8743 56.3458 42.5021 0.187432 0.634579 -0.749786 0.490491 45 57.5 57.5 0 -2044 1 1 0 53.038 54.7623 41.7482 0.303801 0.476225 -0.825175 0.490491 45 57.5 57.5 0 -2045 1 1 0 53.6603 54.4698 41.8377 0.366027 0.446977 -0.816233 0.490491 45 57.5 57.5 0 -2046 1 1 0 53.4615 55.1612 42.1655 0.346153 0.516122 -0.783452 0.490491 45 57.5 57.5 0 -2047 1 1 0 54.2713 54.156 41.9698 0.427135 0.415597 -0.803016 0.490491 45 57.5 57.5 0 -2048 1 1 0 54.8571 53.8268 42.141 0.485712 0.382683 -0.785899 0.490491 45 57.5 57.5 0 -2049 1 1 0 54.6843 54.5399 42.4206 0.46843 0.45399 -0.757936 0.490491 45 57.5 57.5 0 -2050 1 1 0 54.0829 54.8624 42.2742 0.408286 0.48624 -0.772575 0.490491 45 57.5 57.5 0 -2051 1 1 0 53.8673 55.5337 42.6229 0.38673 0.553372 -0.737712 0.490491 45 57.5 57.5 0 -2052 1 1 0 54.4826 55.225 42.747 0.448259 0.522499 -0.725299 0.490491 45 57.5 57.5 0 -2053 1 1 0 54.2533 55.8779 43.1181 0.425325 0.587785 -0.688191 0.490491 45 57.5 57.5 0 -2054 1 1 0 52.289 56.7232 42.9602 0.228899 0.672319 -0.703983 0.490491 45 57.5 57.5 0 -2055 1 1 0 52.96 56.4741 42.9769 0.296004 0.647412 -0.70231 0.490491 45 57.5 57.5 0 -2056 1 1 0 52.6738 57.0524 43.4338 0.267381 0.705236 -0.65662 0.490491 45 57.5 57.5 0 -2057 1 1 0 53.6159 56.1919 43.0296 0.361591 0.619186 -0.697037 0.490491 45 57.5 57.5 0 -2058 1 1 0 53.3469 56.7891 43.465 0.334691 0.678913 -0.653497 0.490491 45 57.5 57.5 0 -2059 1 1 0 53.9977 56.4945 43.5316 0.399769 0.649448 -0.64684 0.490491 45 57.5 57.5 0 -2060 1 1 0 53.7175 57.0711 43.985 0.371748 0.707107 -0.601501 0.490491 45 57.5 57.5 0 -2061 1 1 0 53.0521 57.3479 43.9426 0.305212 0.734794 -0.605742 0.490491 45 57.5 57.5 0 -2062 1 1 0 53.4143 57.6041 44.4755 0.341435 0.760406 -0.552454 0.490491 45 57.5 57.5 0 -2063 1 1 0 52.8032 55.4511 42.0989 0.280319 0.545109 -0.790112 0.490491 45 57.5 57.5 0 -2064 1 1 0 53.2214 55.8369 42.5466 0.322141 0.583692 -0.745339 0.490491 45 57.5 57.5 0 -2065 1 1 0 52.5518 56.1093 42.5056 0.25518 0.610926 -0.749435 0.490491 45 57.5 57.5 0 -2066 1 1 0 55.5245 53.4143 42.3959 0.552454 0.341435 -0.760406 0.490491 45 57.5 57.5 0 -2067 1 1 0 56.0574 53.0521 42.6521 0.605742 0.305212 -0.734794 0.490491 45 57.5 57.5 0 -2068 1 1 0 56.015 53.7175 42.9289 0.601501 0.371748 -0.707107 0.490491 45 57.5 57.5 0 -2069 1 1 0 56.5662 52.6738 42.9476 0.65662 0.267381 -0.705236 0.490491 45 57.5 57.5 0 -2070 1 1 0 57.0398 52.289 43.2768 0.703983 0.228899 -0.672319 0.490491 45 57.5 57.5 0 -2071 1 1 0 57.0231 52.96 43.5259 0.70231 0.296004 -0.647412 0.490491 45 57.5 57.5 0 -2072 1 1 0 56.535 53.3469 43.2109 0.653497 0.334691 -0.678913 0.490491 45 57.5 57.5 0 -2073 1 1 0 56.4684 53.9977 43.5055 0.64684 0.399769 -0.649448 0.490491 45 57.5 57.5 0 -2074 1 1 0 56.9704 53.6159 43.8081 0.697037 0.361591 -0.619186 0.490491 45 57.5 57.5 0 -2075 1 1 0 56.8819 54.2533 44.1221 0.688191 0.425325 -0.587785 0.490491 45 57.5 57.5 0 -2076 1 1 0 57.4979 51.8743 43.6542 0.749786 0.187432 -0.634579 0.490491 45 57.5 57.5 0 -2077 1 1 0 57.9017 51.4741 44.051 0.79017 0.147413 -0.594895 0.490491 45 57.5 57.5 0 -2078 1 1 0 57.9265 52.1302 44.2875 0.79265 0.213023 -0.571251 0.490491 45 57.5 57.5 0 -2079 1 1 0 58.2711 51.0649 44.4814 0.82711 0.106494 -0.551859 0.490491 45 57.5 57.5 0 -2080 1 1 0 58.3081 51.7253 44.7087 0.830812 0.172532 -0.529135 0.490491 45 57.5 57.5 0 -2081 1 1 0 58.3036 52.3723 44.9579 0.830359 0.237228 -0.504209 0.490491 45 57.5 57.5 0 -2082 1 1 0 57.3771 53.8673 44.4663 0.737712 0.38673 -0.553372 0.490491 45 57.5 57.5 0 -2083 1 1 0 57.253 54.4826 44.775 0.725299 0.448259 -0.522499 0.490491 45 57.5 57.5 0 -2084 1 1 0 57.8345 53.4615 44.8388 0.783452 0.346153 -0.516122 0.490491 45 57.5 57.5 0 -2085 1 1 0 57.7258 54.0829 45.1376 0.772575 0.408286 -0.48624 0.490491 45 57.5 57.5 0 -2086 1 1 0 57.5794 54.6843 45.4601 0.757936 0.46843 -0.45399 0.490491 45 57.5 57.5 0 -2087 1 1 0 58.2518 53.038 45.2377 0.825175 0.303801 -0.476225 0.490491 45 57.5 57.5 0 -2088 1 1 0 58.1623 53.6603 45.5302 0.816233 0.366027 -0.446977 0.490491 45 57.5 57.5 0 -2089 1 1 0 58.0302 54.2713 45.844 0.803016 0.427135 -0.415597 0.490491 45 57.5 57.5 0 -2090 1 1 0 57.859 54.8571 46.1732 0.785899 0.485712 -0.382683 0.490491 45 57.5 57.5 0 -2091 1 1 0 57.4944 52.5518 43.8907 0.749435 0.25518 -0.610926 0.490491 45 57.5 57.5 0 -2092 1 1 0 57.9011 52.8032 44.5489 0.790112 0.280319 -0.545109 0.490491 45 57.5 57.5 0 -2093 1 1 0 57.4534 53.2214 44.1631 0.745339 0.322141 -0.583692 0.490491 45 57.5 57.5 0 -2094 1 1 0 53.8268 57.859 45.1429 0.382683 0.785899 -0.485712 0.490491 45 57.5 57.5 0 -2095 1 1 0 54.5399 57.5794 45.3157 0.45399 0.757936 -0.46843 0.490491 45 57.5 57.5 0 -2096 1 1 0 54.156 58.0302 45.7287 0.415597 0.803016 -0.427135 0.490491 45 57.5 57.5 0 -2097 1 1 0 55.225 57.253 45.5174 0.522499 0.725299 -0.448259 0.490491 45 57.5 57.5 0 -2098 1 1 0 54.8624 57.7258 45.9171 0.48624 0.772575 -0.408286 0.490491 45 57.5 57.5 0 -2099 1 1 0 55.8779 56.8819 45.7467 0.587785 0.688191 -0.425325 0.490491 45 57.5 57.5 0 -2100 1 1 0 55.5337 57.3771 46.1327 0.553372 0.737712 -0.38673 0.490491 45 57.5 57.5 0 -2101 1 1 0 55.1612 57.8345 46.5385 0.516122 0.783452 -0.346153 0.490491 45 57.5 57.5 0 -2102 1 1 0 54.4698 58.1623 46.3397 0.446977 0.816233 -0.366027 0.490491 45 57.5 57.5 0 -2103 1 1 0 54.7623 58.2518 46.962 0.476225 0.825175 -0.303801 0.490491 45 57.5 57.5 0 -2104 1 1 0 56.4945 56.4684 46.0023 0.649448 0.64684 -0.399769 0.490491 45 57.5 57.5 0 -2105 1 1 0 56.1919 56.9704 46.3841 0.619186 0.697037 -0.361591 0.490491 45 57.5 57.5 0 -2106 1 1 0 57.0711 56.015 46.2825 0.707107 0.601501 -0.371748 0.490491 45 57.5 57.5 0 -2107 1 1 0 56.7891 56.535 46.6531 0.678913 0.653497 -0.334691 0.490491 45 57.5 57.5 0 -2108 1 1 0 56.4741 57.0231 47.04 0.647412 0.70231 -0.296004 0.490491 45 57.5 57.5 0 -2109 1 1 0 57.6041 55.5245 46.5857 0.760406 0.552454 -0.341435 0.490491 45 57.5 57.5 0 -2110 1 1 0 57.3479 56.0574 46.9479 0.734794 0.605742 -0.305212 0.490491 45 57.5 57.5 0 -2111 1 1 0 57.0524 56.5662 47.3262 0.705236 0.65662 -0.267381 0.490491 45 57.5 57.5 0 -2112 1 1 0 56.7232 57.0398 47.711 0.672319 0.703983 -0.228899 0.490491 45 57.5 57.5 0 -2113 1 1 0 55.0421 58.3036 47.6277 0.504209 0.830359 -0.237228 0.490491 45 57.5 57.5 0 -2114 1 1 0 55.7125 57.9265 47.8698 0.571251 0.79265 -0.213023 0.490491 45 57.5 57.5 0 -2115 1 1 0 55.2913 58.3081 48.2747 0.529135 0.830812 -0.172532 0.490491 45 57.5 57.5 0 -2116 1 1 0 56.3458 57.4979 48.1257 0.634579 0.749786 -0.187432 0.490491 45 57.5 57.5 0 -2117 1 1 0 55.949 57.9017 48.5259 0.594895 0.79017 -0.147413 0.490491 45 57.5 57.5 0 -2118 1 1 0 55.5186 58.2711 48.9351 0.551859 0.82711 -0.106494 0.490491 45 57.5 57.5 0 -2119 1 1 0 55.8369 57.4534 46.7786 0.583692 0.745339 -0.322141 0.490491 45 57.5 57.5 0 -2120 1 1 0 56.1093 57.4944 47.4482 0.610926 0.749435 -0.25518 0.490491 45 57.5 57.5 0 -2121 1 1 0 55.4511 57.9011 47.1968 0.545109 0.790112 -0.280319 0.490491 45 57.5 57.5 0 -2122 1 1 0 55.3678 54.1427 42.6499 0.536784 0.414272 -0.735011 0.490491 45 57.5 57.5 0 -2123 1 1 0 55.8472 54.4396 43.2102 0.584716 0.443957 -0.678977 0.490491 45 57.5 57.5 0 -2124 1 1 0 56.2831 54.7092 43.8076 0.628313 0.470917 -0.619242 0.490491 45 57.5 57.5 0 -2125 1 1 0 55.6425 55.1338 43.5342 0.564254 0.513375 -0.646578 0.490491 45 57.5 57.5 0 -2126 1 1 0 55.1797 54.8521 42.9553 0.51797 0.485208 -0.704471 0.490491 45 57.5 57.5 0 -2127 1 1 0 54.9644 55.5242 43.3039 0.496441 0.552418 -0.669612 0.490491 45 57.5 57.5 0 -2128 1 1 0 56.6961 54.9644 44.4758 0.669612 0.496441 -0.552418 0.490491 45 57.5 57.5 0 -2129 1 1 0 57.0447 55.1797 45.1479 0.704471 0.51797 -0.485208 0.490491 45 57.5 57.5 0 -2130 1 1 0 56.4658 55.6425 44.8662 0.646578 0.564254 -0.513375 0.490491 45 57.5 57.5 0 -2131 1 1 0 57.3501 55.3678 45.8573 0.735011 0.536784 -0.414272 0.490491 45 57.5 57.5 0 -2132 1 1 0 56.7898 55.8472 45.5604 0.678977 0.584716 -0.443957 0.490491 45 57.5 57.5 0 -2133 1 1 0 56.1924 56.2831 45.2908 0.619242 0.628313 -0.470917 0.490491 45 57.5 57.5 0 -2134 1 1 0 54.7092 56.1924 43.7169 0.470917 0.619242 -0.628313 0.490491 45 57.5 57.5 0 -2135 1 1 0 55.1338 56.4658 44.3575 0.513375 0.646578 -0.564254 0.490491 45 57.5 57.5 0 -2136 1 1 0 54.4396 56.7898 44.1528 0.443957 0.678977 -0.584716 0.490491 45 57.5 57.5 0 -2137 1 1 0 55.5242 56.6961 45.0356 0.552418 0.669612 -0.496441 0.490491 45 57.5 57.5 0 -2138 1 1 0 54.8521 57.0447 44.8203 0.485208 0.704471 -0.51797 0.490491 45 57.5 57.5 0 -2139 1 1 0 54.1427 57.3501 44.6322 0.414272 0.735011 -0.536784 0.490491 45 57.5 57.5 0 -2140 1 1 0 56.0748 55.4065 44.1805 0.607478 0.54065 -0.581952 0.490491 45 57.5 57.5 0 -2141 1 1 0 55.8195 56.0748 44.5935 0.581952 0.607478 -0.54065 0.490491 45 57.5 57.5 0 -2142 1 1 0 55.4065 55.8195 43.9252 0.54065 0.581952 -0.607478 0.490491 45 57.5 57.5 0 -2143 1 1 0 48.9351 44.4814 41.7289 -0.106494 -0.551859 -0.82711 0.490491 45 57.5 57.5 0 -2144 1 1 0 48.2747 44.7087 41.6919 -0.172532 -0.529135 -0.830812 0.490491 45 57.5 57.5 0 -2145 1 1 0 47.6277 44.9579 41.6964 -0.237228 -0.504209 -0.830359 0.490491 45 57.5 57.5 0 -2146 1 1 0 47.8698 44.2875 42.0735 -0.213023 -0.571251 -0.79265 0.490491 45 57.5 57.5 0 -2147 1 1 0 48.5259 44.051 42.0983 -0.147413 -0.594895 -0.79017 0.490491 45 57.5 57.5 0 -2148 1 1 0 48.1257 43.6542 42.5021 -0.187432 -0.634579 -0.749786 0.490491 45 57.5 57.5 0 -2149 1 1 0 46.962 45.2377 41.7482 -0.303801 -0.476225 -0.825175 0.490491 45 57.5 57.5 0 -2150 1 1 0 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52.5669 -0.646578 0.564254 0.513375 0.489345 45 57.5 1 0.2 +495 1 1 -1 47.4331 53.2329 52.8213 -0.513375 0.646578 0.564254 0.489345 45 57.5 1 0.2 +496 1 1 1 51.0651 52.8563 53.9632 0.213023 0.571252 0.792649 0.489345 45 57.5 1 0.2 +497 1 1 -1 51.48 53.2371 53.5116 0.296004 0.647412 0.70231 0.489345 45 57.5 1 0.2 +498 1 1 1 51.8587 53.5355 53.0075 0.371748 0.707107 0.601501 0.489345 45 57.5 1 0.2 +499 1 1 -1 52.1266 52.9389 53.441 0.425325 0.587785 0.688191 0.489345 45 57.5 1 0.2 +500 1 1 1 51.7308 52.5806 53.9173 0.346153 0.516121 0.783452 0.489345 45 57.5 1 0.2 +501 1 1 -1 52.3421 52.27 53.7897 0.468429 0.45399 0.757936 0.489345 45 57.5 1 0.2 +502 1 1 1 52.27 53.7897 52.3421 0.45399 0.757936 0.468429 0.489345 45 57.5 1 0.2 +503 1 1 -1 52.5806 53.9173 51.7308 0.516121 0.783452 0.346153 0.489345 45 57.5 1 0.2 +504 1 1 1 52.9389 53.441 52.1266 0.587785 0.688191 0.425325 0.489345 45 57.5 1 0.2 +505 1 1 -1 52.8563 53.9632 51.0651 0.571252 0.792649 0.213023 0.489345 45 57.5 1 0.2 +506 1 1 1 53.2371 53.5116 51.48 0.647412 0.70231 0.296004 0.489345 45 57.5 1 0.2 +507 1 1 -1 53.5355 53.0075 51.8587 0.707107 0.601501 0.371748 0.489345 45 57.5 1 0.2 +508 1 1 1 53.0075 51.8587 53.5355 0.601501 0.371748 0.707107 0.489345 45 57.5 1 0.2 +509 1 1 -1 53.441 52.1266 52.9389 0.688191 0.425325 0.587785 0.489345 45 57.5 1 0.2 +510 1 1 1 53.5116 51.48 53.2371 0.70231 0.296004 0.647412 0.489345 45 57.5 1 0.2 +511 1 1 -1 53.7897 52.3421 52.27 0.757936 0.468429 0.45399 0.489345 45 57.5 1 0.2 +512 1 1 1 53.9173 51.7308 52.5806 0.783452 0.346153 0.516121 0.489345 45 57.5 1 0.2 +513 1 1 -1 53.9632 51.0651 52.8563 0.792649 0.213023 0.571252 0.489345 45 57.5 1 0.2 +514 1 1 1 52.5669 53.2329 52.8213 0.513375 0.646578 0.564254 0.489345 45 57.5 1 0.2 +515 1 1 -1 53.2329 52.8213 52.5669 0.646578 0.564254 0.513375 0.489345 45 57.5 1 0.2 +516 1 1 1 52.8213 52.5669 53.2329 0.564254 0.513375 0.646578 0.489345 45 57.5 1 0.2 +517 1 1 -1 48.9349 52.8563 46.0368 -0.213023 0.571252 -0.792649 0.489345 45 57.5 1 0.2 +518 1 1 1 48.52 53.2371 46.4884 -0.296004 0.647412 -0.70231 0.489345 45 57.5 1 0.2 +519 1 1 -1 48.1413 53.5355 46.9925 -0.371748 0.707107 -0.601501 0.489345 45 57.5 1 0.2 +520 1 1 1 47.8734 52.9389 46.559 -0.425325 0.587785 -0.688191 0.489345 45 57.5 1 0.2 +521 1 1 -1 48.2692 52.5806 46.0827 -0.346153 0.516121 -0.783452 0.489345 45 57.5 1 0.2 +522 1 1 1 47.6579 52.27 46.2103 -0.468429 0.45399 -0.757936 0.489345 45 57.5 1 0.2 +523 1 1 -1 47.73 53.7897 47.6579 -0.45399 0.757936 -0.468429 0.489345 45 57.5 1 0.2 +524 1 1 1 47.4194 53.9173 48.2692 -0.516121 0.783452 -0.346153 0.489345 45 57.5 1 0.2 +525 1 1 -1 47.0611 53.441 47.8734 -0.587785 0.688191 -0.425325 0.489345 45 57.5 1 0.2 +526 1 1 1 47.1437 53.9632 48.9349 -0.571252 0.792649 -0.213023 0.489345 45 57.5 1 0.2 +527 1 1 -1 46.7629 53.5116 48.52 -0.647412 0.70231 -0.296004 0.489345 45 57.5 1 0.2 +528 1 1 1 46.4645 53.0075 48.1413 -0.707107 0.601501 -0.371748 0.489345 45 57.5 1 0.2 +529 1 1 -1 46.9925 51.8587 46.4645 -0.601501 0.371748 -0.707107 0.489345 45 57.5 1 0.2 +530 1 1 1 46.559 52.1266 47.0611 -0.688191 0.425325 -0.587785 0.489345 45 57.5 1 0.2 +531 1 1 -1 46.4884 51.48 46.7629 -0.70231 0.296004 -0.647412 0.489345 45 57.5 1 0.2 +532 1 1 1 46.2103 52.3421 47.73 -0.757936 0.468429 -0.45399 0.489345 45 57.5 1 0.2 +533 1 1 -1 46.0827 51.7308 47.4194 -0.783452 0.346153 -0.516121 0.489345 45 57.5 1 0.2 +534 1 1 1 46.0368 51.0651 47.1437 -0.792649 0.213023 -0.571252 0.489345 45 57.5 1 0.2 +535 1 1 -1 47.4331 53.2329 47.1787 -0.513375 0.646578 -0.564254 0.489345 45 57.5 1 0.2 +536 1 1 1 46.7671 52.8213 47.4331 -0.646578 0.564254 -0.513375 0.489345 45 57.5 1 0.2 +537 1 1 -1 47.1787 52.5669 46.7671 -0.564254 0.513375 -0.646578 0.489345 45 57.5 1 0.2 +538 1 1 1 51.0651 52.8563 46.0368 0.213023 0.571252 -0.792649 0.489345 45 57.5 1 0.2 +539 1 1 -1 51.7308 52.5806 46.0827 0.346153 0.516121 -0.783452 0.489345 45 57.5 1 0.2 +540 1 1 1 52.3421 52.27 46.2103 0.468429 0.45399 -0.757936 0.489345 45 57.5 1 0.2 +541 1 1 -1 52.1266 52.9389 46.559 0.425325 0.587785 -0.688191 0.489345 45 57.5 1 0.2 +542 1 1 1 51.48 53.2371 46.4884 0.296004 0.647412 -0.70231 0.489345 45 57.5 1 0.2 +543 1 1 -1 51.8587 53.5355 46.9925 0.371748 0.707107 -0.601501 0.489345 45 57.5 1 0.2 +544 1 1 1 53.0075 51.8587 46.4645 0.601501 0.371748 -0.707107 0.489345 45 57.5 1 0.2 +545 1 1 -1 53.5116 51.48 46.7629 0.70231 0.296004 -0.647412 0.489345 45 57.5 1 0.2 +546 1 1 1 53.441 52.1266 47.0611 0.688191 0.425325 -0.587785 0.489345 45 57.5 1 0.2 +547 1 1 -1 53.9632 51.0651 47.1437 0.792649 0.213023 -0.571252 0.489345 45 57.5 1 0.2 +548 1 1 1 53.9173 51.7308 47.4194 0.783452 0.346153 -0.516121 0.489345 45 57.5 1 0.2 +549 1 1 -1 53.7897 52.3421 47.73 0.757936 0.468429 -0.45399 0.489345 45 57.5 1 0.2 +550 1 1 1 52.27 53.7897 47.6579 0.45399 0.757936 -0.468429 0.489345 45 57.5 1 0.2 +551 1 1 -1 52.9389 53.441 47.8734 0.587785 0.688191 -0.425325 0.489345 45 57.5 1 0.2 +552 1 1 1 52.5806 53.9173 48.2692 0.516121 0.783452 -0.346153 0.489345 45 57.5 1 0.2 +553 1 1 -1 53.5355 53.0075 48.1413 0.707107 0.601501 -0.371748 0.489345 45 57.5 1 0.2 +554 1 1 1 53.2371 53.5116 48.52 0.647412 0.70231 -0.296004 0.489345 45 57.5 1 0.2 +555 1 1 -1 52.8563 53.9632 48.9349 0.571252 0.792649 -0.213023 0.489345 45 57.5 1 0.2 +556 1 1 1 52.8213 52.5669 46.7671 0.564254 0.513375 -0.646578 0.489345 45 57.5 1 0.2 +557 1 1 -1 53.2329 52.8213 47.4331 0.646578 0.564254 -0.513375 0.489345 45 57.5 1 0.2 +558 1 1 1 52.5669 53.2329 47.1787 0.513375 0.646578 -0.564254 0.489345 45 57.5 1 0.2 +559 1 1 -1 48.9349 47.1437 46.0368 -0.213023 -0.571252 -0.792649 0.489345 45 57.5 1 0.2 +560 1 1 1 48.2692 47.4194 46.0827 -0.346153 -0.516121 -0.783452 0.489345 45 57.5 1 0.2 +561 1 1 -1 47.6579 47.73 46.2103 -0.468429 -0.45399 -0.757936 0.489345 45 57.5 1 0.2 +562 1 1 1 47.8734 47.0611 46.559 -0.425325 -0.587785 -0.688191 0.489345 45 57.5 1 0.2 +563 1 1 -1 48.52 46.7629 46.4884 -0.296004 -0.647412 -0.70231 0.489345 45 57.5 1 0.2 +564 1 1 1 48.1413 46.4645 46.9925 -0.371748 -0.707107 -0.601501 0.489345 45 57.5 1 0.2 +565 1 1 -1 46.9925 48.1413 46.4645 -0.601501 -0.371748 -0.707107 0.489345 45 57.5 1 0.2 +566 1 1 1 46.4884 48.52 46.7629 -0.70231 -0.296004 -0.647412 0.489345 45 57.5 1 0.2 +567 1 1 -1 46.559 47.8734 47.0611 -0.688191 -0.425325 -0.587785 0.489345 45 57.5 1 0.2 +568 1 1 1 46.0368 48.9349 47.1437 -0.792649 -0.213023 -0.571252 0.489345 45 57.5 1 0.2 +569 1 1 -1 46.0827 48.2692 47.4194 -0.783452 -0.346153 -0.516121 0.489345 45 57.5 1 0.2 +570 1 1 1 46.2103 47.6579 47.73 -0.757936 -0.468429 -0.45399 0.489345 45 57.5 1 0.2 +571 1 1 -1 47.73 46.2103 47.6579 -0.45399 -0.757936 -0.468429 0.489345 45 57.5 1 0.2 +572 1 1 1 47.0611 46.559 47.8734 -0.587785 -0.688191 -0.425325 0.489345 45 57.5 1 0.2 +573 1 1 -1 47.4194 46.0827 48.2692 -0.516121 -0.783452 -0.346153 0.489345 45 57.5 1 0.2 +574 1 1 1 46.4645 46.9925 48.1413 -0.707107 -0.601501 -0.371748 0.489345 45 57.5 1 0.2 +575 1 1 -1 46.7629 46.4884 48.52 -0.647412 -0.70231 -0.296004 0.489345 45 57.5 1 0.2 +576 1 1 1 47.1437 46.0368 48.9349 -0.571252 -0.792649 -0.213023 0.489345 45 57.5 1 0.2 +577 1 1 -1 47.1787 47.4331 46.7671 -0.564254 -0.513375 -0.646578 0.489345 45 57.5 1 0.2 +578 1 1 1 46.7671 47.1787 47.4331 -0.646578 -0.564254 -0.513375 0.489345 45 57.5 1 0.2 +579 1 1 -1 47.4331 46.7671 47.1787 -0.513375 -0.646578 -0.564254 0.489345 45 57.5 1 0.2 +580 1 1 1 51.0651 47.1437 46.0368 0.213023 -0.571252 -0.792649 0.489345 45 57.5 1 0.2 +581 1 1 -1 51.48 46.7629 46.4884 0.296004 -0.647412 -0.70231 0.489345 45 57.5 1 0.2 +582 1 1 1 51.8587 46.4645 46.9925 0.371748 -0.707107 -0.601501 0.489345 45 57.5 1 0.2 +583 1 1 -1 52.1266 47.0611 46.559 0.425325 -0.587785 -0.688191 0.489345 45 57.5 1 0.2 +584 1 1 1 51.7308 47.4194 46.0827 0.346153 -0.516121 -0.783452 0.489345 45 57.5 1 0.2 +585 1 1 -1 52.3421 47.73 46.2103 0.468429 -0.45399 -0.757936 0.489345 45 57.5 1 0.2 +586 1 1 1 52.27 46.2103 47.6579 0.45399 -0.757936 -0.468429 0.489345 45 57.5 1 0.2 +587 1 1 -1 52.5806 46.0827 48.2692 0.516121 -0.783452 -0.346153 0.489345 45 57.5 1 0.2 +588 1 1 1 52.9389 46.559 47.8734 0.587785 -0.688191 -0.425325 0.489345 45 57.5 1 0.2 +589 1 1 -1 52.8563 46.0368 48.9349 0.571252 -0.792649 -0.213023 0.489345 45 57.5 1 0.2 +590 1 1 1 53.2371 46.4884 48.52 0.647412 -0.70231 -0.296004 0.489345 45 57.5 1 0.2 +591 1 1 -1 53.5355 46.9925 48.1413 0.707107 -0.601501 -0.371748 0.489345 45 57.5 1 0.2 +592 1 1 1 53.0075 48.1413 46.4645 0.601501 -0.371748 -0.707107 0.489345 45 57.5 1 0.2 +593 1 1 -1 53.441 47.8734 47.0611 0.688191 -0.425325 -0.587785 0.489345 45 57.5 1 0.2 +594 1 1 1 53.5116 48.52 46.7629 0.70231 -0.296004 -0.647412 0.489345 45 57.5 1 0.2 +595 1 1 -1 53.7897 47.6579 47.73 0.757936 -0.468429 -0.45399 0.489345 45 57.5 1 0.2 +596 1 1 1 53.9173 48.2692 47.4194 0.783452 -0.346153 -0.516121 0.489345 45 57.5 1 0.2 +597 1 1 -1 53.9632 48.9349 47.1437 0.792649 -0.213023 -0.571252 0.489345 45 57.5 1 0.2 +598 1 1 1 52.5669 46.7671 47.1787 0.513375 -0.646578 -0.564254 0.489345 45 57.5 1 0.2 +599 1 1 -1 53.2329 47.1787 47.4331 0.646578 -0.564254 -0.513375 0.489345 45 57.5 1 0.2 +600 1 1 1 52.8213 47.4331 46.7671 0.564254 -0.513375 -0.646578 0.489345 45 57.5 1 0.2 +601 1 1 -1 48.9349 47.1437 53.9632 -0.213023 -0.571252 0.792649 0.489345 45 57.5 1 0.2 +602 1 1 1 48.52 46.7629 53.5116 -0.296004 -0.647412 0.70231 0.489345 45 57.5 1 0.2 +603 1 1 -1 48.1413 46.4645 53.0075 -0.371748 -0.707107 0.601501 0.489345 45 57.5 1 0.2 +604 1 1 1 47.8734 47.0611 53.441 -0.425325 -0.587785 0.688191 0.489345 45 57.5 1 0.2 +605 1 1 -1 48.2692 47.4194 53.9173 -0.346153 -0.516121 0.783452 0.489345 45 57.5 1 0.2 +606 1 1 1 47.6579 47.73 53.7897 -0.468429 -0.45399 0.757936 0.489345 45 57.5 1 0.2 +607 1 1 -1 47.73 46.2103 52.3421 -0.45399 -0.757936 0.468429 0.489345 45 57.5 1 0.2 +608 1 1 1 47.4194 46.0827 51.7308 -0.516121 -0.783452 0.346153 0.489345 45 57.5 1 0.2 +609 1 1 -1 47.0611 46.559 52.1266 -0.587785 -0.688191 0.425325 0.489345 45 57.5 1 0.2 +610 1 1 1 47.1437 46.0368 51.0651 -0.571252 -0.792649 0.213023 0.489345 45 57.5 1 0.2 +611 1 1 -1 46.7629 46.4884 51.48 -0.647412 -0.70231 0.296004 0.489345 45 57.5 1 0.2 +612 1 1 1 46.4645 46.9925 51.8587 -0.707107 -0.601501 0.371748 0.489345 45 57.5 1 0.2 +613 1 1 -1 46.9925 48.1413 53.5355 -0.601501 -0.371748 0.707107 0.489345 45 57.5 1 0.2 +614 1 1 1 46.559 47.8734 52.9389 -0.688191 -0.425325 0.587785 0.489345 45 57.5 1 0.2 +615 1 1 -1 46.4884 48.52 53.2371 -0.70231 -0.296004 0.647412 0.489345 45 57.5 1 0.2 +616 1 1 1 46.2103 47.6579 52.27 -0.757936 -0.468429 0.45399 0.489345 45 57.5 1 0.2 +617 1 1 -1 46.0827 48.2692 52.5806 -0.783452 -0.346153 0.516121 0.489345 45 57.5 1 0.2 +618 1 1 1 46.0368 48.9349 52.8563 -0.792649 -0.213023 0.571252 0.489345 45 57.5 1 0.2 +619 1 1 -1 47.4331 46.7671 52.8213 -0.513375 -0.646578 0.564254 0.489345 45 57.5 1 0.2 +620 1 1 1 46.7671 47.1787 52.5669 -0.646578 -0.564254 0.513375 0.489345 45 57.5 1 0.2 +621 1 1 -1 47.1787 47.4331 53.2329 -0.564254 -0.513375 0.646578 0.489345 45 57.5 1 0.2 +622 1 1 1 51.0651 47.1437 53.9632 0.213023 -0.571252 0.792649 0.489345 45 57.5 1 0.2 +623 1 1 -1 51.7308 47.4194 53.9173 0.346153 -0.516121 0.783452 0.489345 45 57.5 1 0.2 +624 1 1 1 52.3421 47.73 53.7897 0.468429 -0.45399 0.757936 0.489345 45 57.5 1 0.2 +625 1 1 -1 52.1266 47.0611 53.441 0.425325 -0.587785 0.688191 0.489345 45 57.5 1 0.2 +626 1 1 1 51.48 46.7629 53.5116 0.296004 -0.647412 0.70231 0.489345 45 57.5 1 0.2 +627 1 1 -1 51.8587 46.4645 53.0075 0.371748 -0.707107 0.601501 0.489345 45 57.5 1 0.2 +628 1 1 1 53.0075 48.1413 53.5355 0.601501 -0.371748 0.707107 0.489345 45 57.5 1 0.2 +629 1 1 -1 53.5116 48.52 53.2371 0.70231 -0.296004 0.647412 0.489345 45 57.5 1 0.2 +630 1 1 1 53.441 47.8734 52.9389 0.688191 -0.425325 0.587785 0.489345 45 57.5 1 0.2 +631 1 1 -1 53.9632 48.9349 52.8563 0.792649 -0.213023 0.571252 0.489345 45 57.5 1 0.2 +632 1 1 1 53.9173 48.2692 52.5806 0.783452 -0.346153 0.516121 0.489345 45 57.5 1 0.2 +633 1 1 -1 53.7897 47.6579 52.27 0.757936 -0.468429 0.45399 0.489345 45 57.5 1 0.2 +634 1 1 1 52.27 46.2103 52.3421 0.45399 -0.757936 0.468429 0.489345 45 57.5 1 0.2 +635 1 1 -1 52.9389 46.559 52.1266 0.587785 -0.688191 0.425325 0.489345 45 57.5 1 0.2 +636 1 1 1 52.5806 46.0827 51.7308 0.516121 -0.783452 0.346153 0.489345 45 57.5 1 0.2 +637 1 1 -1 53.5355 46.9925 51.8587 0.707107 -0.601501 0.371748 0.489345 45 57.5 1 0.2 +638 1 1 1 53.2371 46.4884 51.48 0.647412 -0.70231 0.296004 0.489345 45 57.5 1 0.2 +639 1 1 -1 52.8563 46.0368 51.0651 0.571252 -0.792649 0.213023 0.489345 45 57.5 1 0.2 +640 1 1 1 52.8213 47.4331 53.2329 0.564254 -0.513375 0.646578 0.489345 45 57.5 1 0.2 +641 1 1 -1 53.2329 47.1787 52.5669 0.646578 -0.564254 0.513375 0.489345 45 57.5 1 0.2 +642 1 1 1 52.5669 46.7671 52.8213 0.513375 -0.646578 0.564254 0.489345 45 57.5 1 0.2 +643 2 2 1 50 50 57 0 0 1 0.489345 45 57.5 80 0 diff --git a/examples/PACKAGES/dielectric/in.nopbc b/examples/PACKAGES/dielectric/in.nopbc index cbb0d45377..724ad8456a 100644 --- a/examples/PACKAGES/dielectric/in.nopbc +++ b/examples/PACKAGES/dielectric/in.nopbc @@ -18,7 +18,7 @@ read_data ${data} group interface type 1 group ions type 2 3 -pair_style lj/cut/coul/cut/dielectric 1.122 20.0 +pair_style lj/cut/coul/cut/dielectric 1.122 12.0 pair_coeff * * 1.0 1.0 pair_coeff 1 1 0.0 1.0 @@ -27,7 +27,7 @@ neigh_modify one 5000 #compute ef all efield/atom #dump 1 all custom 100 all.dump id mol type q x y z #c_ef[1] c_ef[2] c_ef[3] # -#dump 2 interface custom 100 interface.dump id mol type q x y z #c_ef[1] c_ef[2] c_ef[3] +dump 2 interface custom 100 interface.dump id mol type q x y z #c_ef[1] c_ef[2] c_ef[3] #dump_modify 1 sort id fix 1 ions nve diff --git a/src/DIELECTRIC/fix_polarize_functional.cpp b/src/DIELECTRIC/fix_polarize_functional.cpp index d751bcd6ce..a0dc034818 100644 --- a/src/DIELECTRIC/fix_polarize_functional.cpp +++ b/src/DIELECTRIC/fix_polarize_functional.cpp @@ -502,11 +502,11 @@ int FixPolarizeFunctional::modify_param(int narg, char **arg) int set_charge = 0; double ediff = utils::numeric(FLERR, arg[iarg + 1], false, lmp); double emean = utils::numeric(FLERR, arg[iarg + 2], false, lmp); - if (strcmp(arg[iarg + 3], "nullptr") != 0) + if (strcmp(arg[iarg + 3], "NULL") != 0) epsiloni = utils::numeric(FLERR, arg[iarg + 3], false, lmp); - if (strcmp(arg[iarg + 4], "nullptr") != 0) + if (strcmp(arg[iarg + 4], "NULL") != 0) areai = utils::numeric(FLERR, arg[iarg + 4], false, lmp); - if (strcmp(arg[iarg + 5], "nullptr") != 0) { + if (strcmp(arg[iarg + 5], "NULL") != 0) { q_unscaled = utils::numeric(FLERR, arg[iarg + 5], false, lmp); set_charge = 1; } From b65623ef1fa281c15d13cb40dfa7eac945216eec Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Tue, 7 Mar 2023 11:57:49 -0600 Subject: [PATCH 36/44] Added back comments to data.sphere --- examples/PACKAGES/dielectric/data.sphere | 1288 +++++++++++----------- 1 file changed, 644 insertions(+), 644 deletions(-) diff --git a/examples/PACKAGES/dielectric/data.sphere b/examples/PACKAGES/dielectric/data.sphere index ede3849635..0c22c2d560 100644 --- a/examples/PACKAGES/dielectric/data.sphere +++ b/examples/PACKAGES/dielectric/data.sphere @@ -1,4 +1,4 @@ -LAMMPS data file: sphere radius = 5; ion distance to center = 7, epsilon inside = 35 outside = 80 +LAMMPS data file: a single ion near a dielectric sphere (radius = 5); ion distance to sphere center = 7; epsilon inside sphere = 35 outside = 80 643 atoms 3 atom types @@ -14,648 +14,648 @@ Masses 2 1 3 1 -Atoms # dielectric +Atoms # dielectric: id mol type q x y z normx normy normz area_per_patch ed em epsilon mean_curvature -1 1 1 -1 50 52.6287 45.7467 0 0.525731 -0.850651 0.489345 45 57.5 1 0.2 -2 1 1 1 50.4054 53.0782 46.0808 0.0810867 0.615642 -0.783843 0.489345 45 57.5 1 0.2 -3 1 1 -1 49.5946 53.0782 46.0808 -0.0810867 0.615642 -0.783843 0.489345 45 57.5 1 0.2 -4 1 1 1 50.8031 53.4689 46.4898 0.160622 0.693781 -0.702046 0.489345 45 57.5 1 0.2 -5 1 1 -1 50 53.5145 46.4436 0 0.702907 -0.711282 0.489345 45 57.5 1 0.2 -6 1 1 1 49.1969 53.4689 46.4898 -0.160622 0.693781 -0.702046 0.489345 45 57.5 1 0.2 -7 1 1 -1 51.1854 53.7933 46.9659 0.237086 0.758653 -0.606824 0.489345 45 57.5 1 0.2 -8 1 1 1 50.4057 53.901 46.8988 0.0811424 0.780205 -0.620239 0.489345 45 57.5 1 0.2 -9 1 1 -1 51.5451 54.0451 47.5 0.309017 0.809017 -0.499999 0.489345 45 57.5 1 0.2 -10 1 1 1 50.7822 54.2009 47.4037 0.156435 0.840178 -0.519258 0.489345 45 57.5 1 0.2 -11 1 1 -1 50 54.2533 47.3713 0 0.850651 -0.52573 0.489345 45 57.5 1 0.2 -12 1 1 1 49.5943 53.901 46.8988 -0.0811424 0.780205 -0.620239 0.489345 45 57.5 1 0.2 -13 1 1 -1 48.8146 53.7933 46.9659 -0.237086 0.758653 -0.606824 0.489345 45 57.5 1 0.2 -14 1 1 1 49.2178 54.2009 47.4037 -0.156435 0.840178 -0.519258 0.489345 45 57.5 1 0.2 -15 1 1 -1 48.4549 54.0451 47.5 -0.309017 0.809017 -0.499999 0.489345 45 57.5 1 0.2 -16 1 1 1 51.8752 54.2196 48.0819 0.375038 0.843912 -0.383614 0.489345 45 57.5 1 0.2 -17 1 1 -1 51.1934 54.455 48.0691 0.238678 0.891006 -0.386187 0.489345 45 57.5 1 0.2 -18 1 1 1 52.1694 54.3133 48.7005 0.433888 0.862669 -0.259892 0.489345 45 57.5 1 0.2 -19 1 1 -1 51.5063 54.5812 48.6796 0.301259 0.916244 -0.264082 0.489345 45 57.5 1 0.2 -20 1 1 1 50.8123 54.7553 48.6857 0.16246 0.951056 -0.262865 0.489345 45 57.5 1 0.2 -21 1 1 -1 52.4222 54.3246 49.344 0.484441 0.864929 -0.1312 0.489345 45 57.5 1 0.2 -22 1 1 1 51.7911 54.6215 49.3417 0.358229 0.924304 -0.131656 0.489345 45 57.5 1 0.2 -23 1 1 -1 52.6287 54.2533 50 0.525731 0.850651 0 0.489345 45 57.5 1 0.2 -24 1 1 1 52.0168 54.5752 50 0.403355 0.915043 0 0.489345 45 57.5 1 0.2 -25 1 1 -1 51.3663 54.8097 50 0.273267 0.961938 0 0.489345 45 57.5 1 0.2 -26 1 1 1 51.1006 54.832 49.336 0.220117 0.966393 -0.132793 0.489345 45 57.5 1 0.2 -27 1 1 -1 50.4112 54.9384 49.3346 0.0822426 0.987688 -0.133071 0.489345 45 57.5 1 0.2 -28 1 1 1 50.6898 54.9522 50 0.137952 0.990439 0 0.489345 45 57.5 1 0.2 -29 1 1 -1 50 55 50 0 1 0 0.489345 45 57.5 1 0.2 -30 1 1 1 48.8066 54.455 48.0691 -0.238678 0.891006 -0.386187 0.489345 45 57.5 1 0.2 -31 1 1 -1 48.1248 54.2196 48.0819 -0.375038 0.843912 -0.383614 0.489345 45 57.5 1 0.2 -32 1 1 1 49.1877 54.7553 48.6857 -0.16246 0.951056 -0.262865 0.489345 45 57.5 1 0.2 -33 1 1 -1 48.4937 54.5812 48.6796 -0.301259 0.916244 -0.264082 0.489345 45 57.5 1 0.2 -34 1 1 1 47.8306 54.3133 48.7005 -0.433888 0.862669 -0.259892 0.489345 45 57.5 1 0.2 -35 1 1 -1 49.5888 54.9384 49.3346 -0.0822426 0.987688 -0.133071 0.489345 45 57.5 1 0.2 -36 1 1 1 48.8994 54.832 49.336 -0.220117 0.966393 -0.132793 0.489345 45 57.5 1 0.2 -37 1 1 -1 49.3102 54.9522 50 -0.137952 0.990439 0 0.489345 45 57.5 1 0.2 -38 1 1 1 48.6337 54.8097 50 -0.273267 0.961938 0 0.489345 45 57.5 1 0.2 -39 1 1 -1 48.2089 54.6215 49.3417 -0.358229 0.924304 -0.131656 0.489345 45 57.5 1 0.2 -40 1 1 1 47.5778 54.3246 49.344 -0.484441 0.864929 -0.1312 0.489345 45 57.5 1 0.2 -41 1 1 -1 47.9832 54.5752 50 -0.403355 0.915043 0 0.489345 45 57.5 1 0.2 -42 1 1 1 47.3713 54.2533 50 -0.525731 0.850651 0 0.489345 45 57.5 1 0.2 -43 1 1 -1 50.4116 54.5649 48.002 0.0823234 0.912983 -0.399606 0.489345 45 57.5 1 0.2 -44 1 1 1 50 54.8193 48.668 0 0.963861 -0.266405 0.489345 45 57.5 1 0.2 -45 1 1 -1 49.5884 54.5649 48.002 -0.0823234 0.912983 -0.399606 0.489345 45 57.5 1 0.2 -46 1 1 1 50 52.6287 54.2533 0 0.525731 0.850651 0.489345 45 57.5 1 0.2 -47 1 1 -1 49.5946 53.0782 53.9192 -0.0810867 0.615642 0.783843 0.489345 45 57.5 1 0.2 -48 1 1 1 50.4054 53.0782 53.9192 0.0810867 0.615642 0.783843 0.489345 45 57.5 1 0.2 -49 1 1 -1 49.1969 53.4689 53.5102 -0.160622 0.693781 0.702046 0.489345 45 57.5 1 0.2 -50 1 1 1 50 53.5145 53.5564 0 0.702907 0.711282 0.489345 45 57.5 1 0.2 -51 1 1 -1 50.8031 53.4689 53.5102 0.160622 0.693781 0.702046 0.489345 45 57.5 1 0.2 -52 1 1 1 48.8146 53.7933 53.0341 -0.237086 0.758653 0.606824 0.489345 45 57.5 1 0.2 -53 1 1 -1 49.5943 53.901 53.1012 -0.0811424 0.780205 0.620239 0.489345 45 57.5 1 0.2 -54 1 1 1 48.4549 54.0451 52.5 -0.309017 0.809017 0.499999 0.489345 45 57.5 1 0.2 -55 1 1 -1 49.2178 54.2009 52.5963 -0.156435 0.840178 0.519258 0.489345 45 57.5 1 0.2 -56 1 1 1 50 54.2533 52.6287 0 0.850651 0.52573 0.489345 45 57.5 1 0.2 -57 1 1 -1 50.4057 53.901 53.1012 0.0811424 0.780205 0.620239 0.489345 45 57.5 1 0.2 -58 1 1 1 51.1854 53.7933 53.0341 0.237086 0.758653 0.606824 0.489345 45 57.5 1 0.2 -59 1 1 -1 50.7822 54.2009 52.5963 0.156435 0.840178 0.519258 0.489345 45 57.5 1 0.2 -60 1 1 1 51.5451 54.0451 52.5 0.309017 0.809017 0.499999 0.489345 45 57.5 1 0.2 -61 1 1 -1 48.1248 54.2196 51.9181 -0.375038 0.843912 0.383614 0.489345 45 57.5 1 0.2 -62 1 1 1 48.8066 54.455 51.9309 -0.238678 0.891006 0.386187 0.489345 45 57.5 1 0.2 -63 1 1 -1 47.8306 54.3133 51.2995 -0.433888 0.862669 0.259892 0.489345 45 57.5 1 0.2 -64 1 1 1 48.4937 54.5812 51.3204 -0.301259 0.916244 0.264082 0.489345 45 57.5 1 0.2 -65 1 1 -1 49.1877 54.7553 51.3143 -0.16246 0.951056 0.262865 0.489345 45 57.5 1 0.2 -66 1 1 1 47.5778 54.3246 50.656 -0.484441 0.864929 0.1312 0.489345 45 57.5 1 0.2 -67 1 1 -1 48.2089 54.6215 50.6583 -0.358229 0.924304 0.131656 0.489345 45 57.5 1 0.2 -68 1 1 1 48.8994 54.832 50.664 -0.220117 0.966393 0.132793 0.489345 45 57.5 1 0.2 -69 1 1 -1 49.5888 54.9384 50.6654 -0.0822426 0.987688 0.133071 0.489345 45 57.5 1 0.2 -70 1 1 1 51.1934 54.455 51.9309 0.238678 0.891006 0.386187 0.489345 45 57.5 1 0.2 -71 1 1 -1 51.8752 54.2196 51.9181 0.375038 0.843912 0.383614 0.489345 45 57.5 1 0.2 -72 1 1 1 50.8123 54.7553 51.3143 0.16246 0.951056 0.262865 0.489345 45 57.5 1 0.2 -73 1 1 -1 51.5063 54.5812 51.3204 0.301259 0.916244 0.264082 0.489345 45 57.5 1 0.2 -74 1 1 1 52.1694 54.3133 51.2995 0.433888 0.862669 0.259892 0.489345 45 57.5 1 0.2 -75 1 1 -1 50.4112 54.9384 50.6654 0.0822426 0.987688 0.133071 0.489345 45 57.5 1 0.2 -76 1 1 1 51.1006 54.832 50.664 0.220117 0.966393 0.132793 0.489345 45 57.5 1 0.2 -77 1 1 -1 51.7911 54.6215 50.6583 0.358229 0.924304 0.131656 0.489345 45 57.5 1 0.2 -78 1 1 1 52.4222 54.3246 50.656 0.484441 0.864929 0.1312 0.489345 45 57.5 1 0.2 -79 1 1 -1 49.5884 54.5649 51.998 -0.0823234 0.912983 0.399606 0.489345 45 57.5 1 0.2 -80 1 1 1 50 54.8193 51.332 0 0.963861 0.266405 0.489345 45 57.5 1 0.2 -81 1 1 -1 50.4116 54.5649 51.998 0.0823234 0.912983 0.399606 0.489345 45 57.5 1 0.2 -82 1 1 1 50 52.0168 54.5752 0 0.403355 0.915043 0.489345 45 57.5 1 0.2 -83 1 1 -1 49.344 52.4222 54.3246 -0.1312 0.484441 0.864929 0.489345 45 57.5 1 0.2 -84 1 1 1 50 51.3663 54.8097 0 0.273267 0.961938 0.489345 45 57.5 1 0.2 -85 1 1 -1 49.3417 51.7911 54.6215 -0.131656 0.358229 0.924304 0.489345 45 57.5 1 0.2 -86 1 1 1 48.7005 52.1694 54.3133 -0.259892 0.433888 0.862669 0.489345 45 57.5 1 0.2 -87 1 1 -1 50 50.6898 54.9522 0 0.137952 0.990439 0.489345 45 57.5 1 0.2 -88 1 1 1 49.336 51.1006 54.832 -0.132793 0.220117 0.966393 0.489345 45 57.5 1 0.2 -89 1 1 -1 50 50 55 0 0 1 0.489345 45 57.5 1 0.2 -90 1 1 1 49.3346 50.4112 54.9384 -0.133071 0.0822426 0.987688 0.489345 45 57.5 1 0.2 -91 1 1 -1 48.6857 50.8123 54.7553 -0.262865 0.16246 0.951056 0.489345 45 57.5 1 0.2 -92 1 1 1 48.6796 51.5063 54.5812 -0.264082 0.301259 0.916244 0.489345 45 57.5 1 0.2 -93 1 1 -1 48.0819 51.8752 54.2196 -0.383614 0.375038 0.843912 0.489345 45 57.5 1 0.2 -94 1 1 1 48.0691 51.1934 54.455 -0.386187 0.238678 0.891006 0.489345 45 57.5 1 0.2 -95 1 1 -1 47.5 51.5451 54.0451 -0.499999 0.309017 0.809017 0.489345 45 57.5 1 0.2 -96 1 1 1 50 49.3102 54.9522 0 -0.137952 0.990439 0.489345 45 57.5 1 0.2 -97 1 1 -1 49.3346 49.5888 54.9384 -0.133071 -0.0822426 0.987688 0.489345 45 57.5 1 0.2 -98 1 1 1 50 48.6337 54.8097 0 -0.273267 0.961938 0.489345 45 57.5 1 0.2 -99 1 1 -1 49.336 48.8994 54.832 -0.132793 -0.220117 0.966393 0.489345 45 57.5 1 0.2 -100 1 1 1 48.6857 49.1877 54.7553 -0.262865 -0.16246 0.951056 0.489345 45 57.5 1 0.2 -101 1 1 -1 50 47.9832 54.5752 0 -0.403355 0.915043 0.489345 45 57.5 1 0.2 -102 1 1 1 49.3417 48.2089 54.6215 -0.131656 -0.358229 0.924304 0.489345 45 57.5 1 0.2 -103 1 1 -1 50 47.3713 54.2533 0 -0.525731 0.850651 0.489345 45 57.5 1 0.2 -104 1 1 1 49.344 47.5778 54.3246 -0.1312 -0.484441 0.864929 0.489345 45 57.5 1 0.2 -105 1 1 -1 48.7005 47.8306 54.3133 -0.259892 -0.433888 0.862669 0.489345 45 57.5 1 0.2 -106 1 1 1 48.6796 48.4937 54.5812 -0.264082 -0.301259 0.916244 0.489345 45 57.5 1 0.2 -107 1 1 -1 48.0691 48.8066 54.455 -0.386187 -0.238678 0.891006 0.489345 45 57.5 1 0.2 -108 1 1 1 48.0819 48.1248 54.2196 -0.383614 -0.375038 0.843912 0.489345 45 57.5 1 0.2 -109 1 1 -1 47.5 48.4549 54.0451 -0.499999 -0.309017 0.809017 0.489345 45 57.5 1 0.2 -110 1 1 1 47.4037 50.7822 54.2009 -0.519258 0.156435 0.840178 0.489345 45 57.5 1 0.2 -111 1 1 -1 46.9659 51.1854 53.7933 -0.606824 0.237086 0.758653 0.489345 45 57.5 1 0.2 -112 1 1 1 47.3713 50 54.2533 -0.52573 0 0.850651 0.489345 45 57.5 1 0.2 -113 1 1 -1 46.8988 50.4057 53.901 -0.620239 0.0811424 0.780205 0.489345 45 57.5 1 0.2 -114 1 1 1 46.4898 50.8031 53.4689 -0.702046 0.160622 0.693781 0.489345 45 57.5 1 0.2 -115 1 1 -1 47.4037 49.2178 54.2009 -0.519258 -0.156435 0.840178 0.489345 45 57.5 1 0.2 -116 1 1 1 46.8988 49.5943 53.901 -0.620239 -0.0811424 0.780205 0.489345 45 57.5 1 0.2 -117 1 1 -1 46.9659 48.8146 53.7933 -0.606824 -0.237086 0.758653 0.489345 45 57.5 1 0.2 -118 1 1 1 46.4898 49.1969 53.4689 -0.702046 -0.160622 0.693781 0.489345 45 57.5 1 0.2 -119 1 1 -1 46.4436 50 53.5145 -0.711282 0 0.702907 0.489345 45 57.5 1 0.2 -120 1 1 1 46.0808 50.4054 53.0782 -0.783843 0.0810867 0.615642 0.489345 45 57.5 1 0.2 -121 1 1 -1 46.0808 49.5946 53.0782 -0.783843 -0.0810867 0.615642 0.489345 45 57.5 1 0.2 -122 1 1 1 45.7467 50 52.6287 -0.850651 0 0.525731 0.489345 45 57.5 1 0.2 -123 1 1 -1 48.668 50 54.8193 -0.266405 0 0.963861 0.489345 45 57.5 1 0.2 -124 1 1 1 48.002 49.5884 54.5649 -0.399606 -0.0823234 0.912983 0.489345 45 57.5 1 0.2 -125 1 1 -1 48.002 50.4116 54.5649 -0.399606 0.0823234 0.912983 0.489345 45 57.5 1 0.2 -126 1 1 1 50.656 52.4222 54.3246 0.1312 0.484441 0.864929 0.489345 45 57.5 1 0.2 -127 1 1 -1 51.2995 52.1694 54.3133 0.259892 0.433888 0.862669 0.489345 45 57.5 1 0.2 -128 1 1 1 50.6583 51.7911 54.6215 0.131656 0.358229 0.924304 0.489345 45 57.5 1 0.2 -129 1 1 -1 51.9181 51.8752 54.2196 0.383614 0.375038 0.843912 0.489345 45 57.5 1 0.2 -130 1 1 1 51.3204 51.5063 54.5812 0.264082 0.301259 0.916244 0.489345 45 57.5 1 0.2 -131 1 1 -1 52.5 51.5451 54.0451 0.499999 0.309017 0.809017 0.489345 45 57.5 1 0.2 -132 1 1 1 51.9309 51.1934 54.455 0.386187 0.238678 0.891006 0.489345 45 57.5 1 0.2 -133 1 1 -1 51.3143 50.8123 54.7553 0.262865 0.16246 0.951056 0.489345 45 57.5 1 0.2 -134 1 1 1 50.664 51.1006 54.832 0.132793 0.220117 0.966393 0.489345 45 57.5 1 0.2 -135 1 1 -1 50.6654 50.4112 54.9384 0.133071 0.0822426 0.987688 0.489345 45 57.5 1 0.2 -136 1 1 1 53.0341 51.1854 53.7933 0.606824 0.237086 0.758653 0.489345 45 57.5 1 0.2 -137 1 1 -1 52.5963 50.7822 54.2009 0.519258 0.156435 0.840178 0.489345 45 57.5 1 0.2 -138 1 1 1 53.5102 50.8031 53.4689 0.702046 0.160622 0.693781 0.489345 45 57.5 1 0.2 -139 1 1 -1 53.1012 50.4057 53.901 0.620239 0.0811424 0.780205 0.489345 45 57.5 1 0.2 -140 1 1 1 52.6287 50 54.2533 0.52573 0 0.850651 0.489345 45 57.5 1 0.2 -141 1 1 -1 53.9192 50.4054 53.0782 0.783843 0.0810867 0.615642 0.489345 45 57.5 1 0.2 -142 1 1 1 53.5564 50 53.5145 0.711282 0 0.702907 0.489345 45 57.5 1 0.2 -143 1 1 -1 54.2533 50 52.6287 0.850651 0 0.525731 0.489345 45 57.5 1 0.2 -144 1 1 1 53.9192 49.5946 53.0782 0.783843 -0.0810867 0.615642 0.489345 45 57.5 1 0.2 -145 1 1 -1 53.5102 49.1969 53.4689 0.702046 -0.160622 0.693781 0.489345 45 57.5 1 0.2 -146 1 1 1 53.1012 49.5943 53.901 0.620239 -0.0811424 0.780205 0.489345 45 57.5 1 0.2 -147 1 1 -1 52.5963 49.2178 54.2009 0.519258 -0.156435 0.840178 0.489345 45 57.5 1 0.2 -148 1 1 1 53.0341 48.8146 53.7933 0.606824 -0.237086 0.758653 0.489345 45 57.5 1 0.2 -149 1 1 -1 52.5 48.4549 54.0451 0.499999 -0.309017 0.809017 0.489345 45 57.5 1 0.2 -150 1 1 1 50.6654 49.5888 54.9384 0.133071 -0.0822426 0.987688 0.489345 45 57.5 1 0.2 -151 1 1 -1 51.3143 49.1877 54.7553 0.262865 -0.16246 0.951056 0.489345 45 57.5 1 0.2 -152 1 1 1 50.664 48.8994 54.832 0.132793 -0.220117 0.966393 0.489345 45 57.5 1 0.2 -153 1 1 -1 51.9309 48.8066 54.455 0.386187 -0.238678 0.891006 0.489345 45 57.5 1 0.2 -154 1 1 1 51.3204 48.4937 54.5812 0.264082 -0.301259 0.916244 0.489345 45 57.5 1 0.2 -155 1 1 -1 51.9181 48.1248 54.2196 0.383614 -0.375038 0.843912 0.489345 45 57.5 1 0.2 -156 1 1 1 51.2995 47.8306 54.3133 0.259892 -0.433888 0.862669 0.489345 45 57.5 1 0.2 -157 1 1 -1 50.6583 48.2089 54.6215 0.131656 -0.358229 0.924304 0.489345 45 57.5 1 0.2 -158 1 1 1 50.656 47.5778 54.3246 0.1312 -0.484441 0.864929 0.489345 45 57.5 1 0.2 -159 1 1 -1 51.998 50.4116 54.5649 0.399606 0.0823234 0.912983 0.489345 45 57.5 1 0.2 -160 1 1 1 51.998 49.5884 54.5649 0.399606 -0.0823234 0.912983 0.489345 45 57.5 1 0.2 -161 1 1 -1 51.332 50 54.8193 0.266405 0 0.963861 0.489345 45 57.5 1 0.2 -162 1 1 1 50 52.0168 45.4248 0 0.403355 -0.915043 0.489345 45 57.5 1 0.2 -163 1 1 -1 50.656 52.4222 45.6754 0.1312 0.484441 -0.864929 0.489345 45 57.5 1 0.2 -164 1 1 1 50 51.3663 45.1903 0 0.273267 -0.961938 0.489345 45 57.5 1 0.2 -165 1 1 -1 50.6583 51.7911 45.3785 0.131656 0.358229 -0.924304 0.489345 45 57.5 1 0.2 -166 1 1 1 51.2995 52.1694 45.6867 0.259892 0.433888 -0.862669 0.489345 45 57.5 1 0.2 -167 1 1 -1 50 50.6898 45.0478 0 0.137952 -0.990439 0.489345 45 57.5 1 0.2 -168 1 1 1 50.664 51.1006 45.168 0.132793 0.220117 -0.966393 0.489345 45 57.5 1 0.2 -169 1 1 -1 50 50 45 0 0 -1 0.489345 45 57.5 1 0.2 -170 1 1 1 50.6654 50.4112 45.0616 0.133071 0.0822426 -0.987688 0.489345 45 57.5 1 0.2 -171 1 1 -1 51.3143 50.8123 45.2447 0.262865 0.16246 -0.951056 0.489345 45 57.5 1 0.2 -172 1 1 1 51.3204 51.5063 45.4188 0.264082 0.301259 -0.916244 0.489345 45 57.5 1 0.2 -173 1 1 -1 51.9181 51.8752 45.7804 0.383614 0.375038 -0.843912 0.489345 45 57.5 1 0.2 -174 1 1 1 51.9309 51.1934 45.545 0.386187 0.238678 -0.891006 0.489345 45 57.5 1 0.2 -175 1 1 -1 52.5 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52.5669 -0.646578 0.564254 0.513375 0.489345 45 57.5 1 0.2 -495 1 1 -1 47.4331 53.2329 52.8213 -0.513375 0.646578 0.564254 0.489345 45 57.5 1 0.2 -496 1 1 1 51.0651 52.8563 53.9632 0.213023 0.571252 0.792649 0.489345 45 57.5 1 0.2 -497 1 1 -1 51.48 53.2371 53.5116 0.296004 0.647412 0.70231 0.489345 45 57.5 1 0.2 -498 1 1 1 51.8587 53.5355 53.0075 0.371748 0.707107 0.601501 0.489345 45 57.5 1 0.2 -499 1 1 -1 52.1266 52.9389 53.441 0.425325 0.587785 0.688191 0.489345 45 57.5 1 0.2 -500 1 1 1 51.7308 52.5806 53.9173 0.346153 0.516121 0.783452 0.489345 45 57.5 1 0.2 -501 1 1 -1 52.3421 52.27 53.7897 0.468429 0.45399 0.757936 0.489345 45 57.5 1 0.2 -502 1 1 1 52.27 53.7897 52.3421 0.45399 0.757936 0.468429 0.489345 45 57.5 1 0.2 -503 1 1 -1 52.5806 53.9173 51.7308 0.516121 0.783452 0.346153 0.489345 45 57.5 1 0.2 -504 1 1 1 52.9389 53.441 52.1266 0.587785 0.688191 0.425325 0.489345 45 57.5 1 0.2 -505 1 1 -1 52.8563 53.9632 51.0651 0.571252 0.792649 0.213023 0.489345 45 57.5 1 0.2 -506 1 1 1 53.2371 53.5116 51.48 0.647412 0.70231 0.296004 0.489345 45 57.5 1 0.2 -507 1 1 -1 53.5355 53.0075 51.8587 0.707107 0.601501 0.371748 0.489345 45 57.5 1 0.2 -508 1 1 1 53.0075 51.8587 53.5355 0.601501 0.371748 0.707107 0.489345 45 57.5 1 0.2 -509 1 1 -1 53.441 52.1266 52.9389 0.688191 0.425325 0.587785 0.489345 45 57.5 1 0.2 -510 1 1 1 53.5116 51.48 53.2371 0.70231 0.296004 0.647412 0.489345 45 57.5 1 0.2 -511 1 1 -1 53.7897 52.3421 52.27 0.757936 0.468429 0.45399 0.489345 45 57.5 1 0.2 -512 1 1 1 53.9173 51.7308 52.5806 0.783452 0.346153 0.516121 0.489345 45 57.5 1 0.2 -513 1 1 -1 53.9632 51.0651 52.8563 0.792649 0.213023 0.571252 0.489345 45 57.5 1 0.2 -514 1 1 1 52.5669 53.2329 52.8213 0.513375 0.646578 0.564254 0.489345 45 57.5 1 0.2 -515 1 1 -1 53.2329 52.8213 52.5669 0.646578 0.564254 0.513375 0.489345 45 57.5 1 0.2 -516 1 1 1 52.8213 52.5669 53.2329 0.564254 0.513375 0.646578 0.489345 45 57.5 1 0.2 -517 1 1 -1 48.9349 52.8563 46.0368 -0.213023 0.571252 -0.792649 0.489345 45 57.5 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0.371748 -0.707107 0.489345 45 57.5 1 0.2 -530 1 1 1 46.559 52.1266 47.0611 -0.688191 0.425325 -0.587785 0.489345 45 57.5 1 0.2 -531 1 1 -1 46.4884 51.48 46.7629 -0.70231 0.296004 -0.647412 0.489345 45 57.5 1 0.2 -532 1 1 1 46.2103 52.3421 47.73 -0.757936 0.468429 -0.45399 0.489345 45 57.5 1 0.2 -533 1 1 -1 46.0827 51.7308 47.4194 -0.783452 0.346153 -0.516121 0.489345 45 57.5 1 0.2 -534 1 1 1 46.0368 51.0651 47.1437 -0.792649 0.213023 -0.571252 0.489345 45 57.5 1 0.2 -535 1 1 -1 47.4331 53.2329 47.1787 -0.513375 0.646578 -0.564254 0.489345 45 57.5 1 0.2 -536 1 1 1 46.7671 52.8213 47.4331 -0.646578 0.564254 -0.513375 0.489345 45 57.5 1 0.2 -537 1 1 -1 47.1787 52.5669 46.7671 -0.564254 0.513375 -0.646578 0.489345 45 57.5 1 0.2 -538 1 1 1 51.0651 52.8563 46.0368 0.213023 0.571252 -0.792649 0.489345 45 57.5 1 0.2 -539 1 1 -1 51.7308 52.5806 46.0827 0.346153 0.516121 -0.783452 0.489345 45 57.5 1 0.2 -540 1 1 1 52.3421 52.27 46.2103 0.468429 0.45399 -0.757936 0.489345 45 57.5 1 0.2 -541 1 1 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48.2692 0.516121 -0.783452 -0.346153 0.489345 45 57.5 1 0.2 -588 1 1 1 52.9389 46.559 47.8734 0.587785 -0.688191 -0.425325 0.489345 45 57.5 1 0.2 -589 1 1 -1 52.8563 46.0368 48.9349 0.571252 -0.792649 -0.213023 0.489345 45 57.5 1 0.2 -590 1 1 1 53.2371 46.4884 48.52 0.647412 -0.70231 -0.296004 0.489345 45 57.5 1 0.2 -591 1 1 -1 53.5355 46.9925 48.1413 0.707107 -0.601501 -0.371748 0.489345 45 57.5 1 0.2 -592 1 1 1 53.0075 48.1413 46.4645 0.601501 -0.371748 -0.707107 0.489345 45 57.5 1 0.2 -593 1 1 -1 53.441 47.8734 47.0611 0.688191 -0.425325 -0.587785 0.489345 45 57.5 1 0.2 -594 1 1 1 53.5116 48.52 46.7629 0.70231 -0.296004 -0.647412 0.489345 45 57.5 1 0.2 -595 1 1 -1 53.7897 47.6579 47.73 0.757936 -0.468429 -0.45399 0.489345 45 57.5 1 0.2 -596 1 1 1 53.9173 48.2692 47.4194 0.783452 -0.346153 -0.516121 0.489345 45 57.5 1 0.2 -597 1 1 -1 53.9632 48.9349 47.1437 0.792649 -0.213023 -0.571252 0.489345 45 57.5 1 0.2 -598 1 1 1 52.5669 46.7671 47.1787 0.513375 -0.646578 -0.564254 0.489345 45 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0.2 +442 1 1 1 53.4689 46.4898 50.8031 0.693781 -0.702046 0.160622 0.489345 45 57.5 57.5 0.2 +443 1 1 -1 53.5145 46.4436 50 0.702907 -0.711282 0 0.489345 45 57.5 57.5 0.2 +444 1 1 1 53.4689 46.4898 49.1969 0.693781 -0.702046 -0.160622 0.489345 45 57.5 57.5 0.2 +445 1 1 -1 53.7933 46.9659 51.1854 0.758653 -0.606824 0.237086 0.489345 45 57.5 57.5 0.2 +446 1 1 1 53.901 46.8988 50.4057 0.780205 -0.620239 0.0811424 0.489345 45 57.5 57.5 0.2 +447 1 1 -1 54.0451 47.5 51.5451 0.809017 -0.499999 0.309017 0.489345 45 57.5 57.5 0.2 +448 1 1 1 54.2009 47.4037 50.7822 0.840178 -0.519258 0.156435 0.489345 45 57.5 57.5 0.2 +449 1 1 -1 54.2533 47.3713 50 0.850651 -0.52573 0 0.489345 45 57.5 57.5 0.2 +450 1 1 1 53.901 46.8988 49.5943 0.780205 -0.620239 -0.0811424 0.489345 45 57.5 57.5 0.2 +451 1 1 -1 53.7933 46.9659 48.8146 0.758653 -0.606824 -0.237086 0.489345 45 57.5 57.5 0.2 +452 1 1 1 54.2009 47.4037 49.2178 0.840178 -0.519258 -0.156435 0.489345 45 57.5 57.5 0.2 +453 1 1 -1 54.0451 47.5 48.4549 0.809017 -0.499999 -0.309017 0.489345 45 57.5 57.5 0.2 +454 1 1 1 54.2196 48.0819 51.8752 0.843912 -0.383614 0.375038 0.489345 45 57.5 57.5 0.2 +455 1 1 -1 54.455 48.0691 51.1934 0.891006 -0.386187 0.238678 0.489345 45 57.5 57.5 0.2 +456 1 1 1 54.3133 48.7005 52.1694 0.862669 -0.259892 0.433888 0.489345 45 57.5 57.5 0.2 +457 1 1 -1 54.5812 48.6796 51.5063 0.916244 -0.264082 0.301259 0.489345 45 57.5 57.5 0.2 +458 1 1 1 54.7553 48.6857 50.8123 0.951056 -0.262865 0.16246 0.489345 45 57.5 57.5 0.2 +459 1 1 -1 54.3246 49.344 52.4222 0.864929 -0.1312 0.484441 0.489345 45 57.5 57.5 0.2 +460 1 1 1 54.6215 49.3417 51.7911 0.924304 -0.131656 0.358229 0.489345 45 57.5 57.5 0.2 +461 1 1 -1 54.832 49.336 51.1006 0.966393 -0.132793 0.220117 0.489345 45 57.5 57.5 0.2 +462 1 1 1 54.9384 49.3346 50.4112 0.987688 -0.133071 0.0822426 0.489345 45 57.5 57.5 0.2 +463 1 1 -1 54.455 48.0691 48.8066 0.891006 -0.386187 -0.238678 0.489345 45 57.5 57.5 0.2 +464 1 1 1 54.2196 48.0819 48.1248 0.843912 -0.383614 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57.5 57.5 0.2 +476 1 1 1 48.2692 52.5806 53.9173 -0.346153 0.516121 0.783452 0.489345 45 57.5 57.5 0.2 +477 1 1 -1 47.6579 52.27 53.7897 -0.468429 0.45399 0.757936 0.489345 45 57.5 57.5 0.2 +478 1 1 1 47.8734 52.9389 53.441 -0.425325 0.587785 0.688191 0.489345 45 57.5 57.5 0.2 +479 1 1 -1 48.52 53.2371 53.5116 -0.296004 0.647412 0.70231 0.489345 45 57.5 57.5 0.2 +480 1 1 1 48.1413 53.5355 53.0075 -0.371748 0.707107 0.601501 0.489345 45 57.5 57.5 0.2 +481 1 1 -1 46.9925 51.8587 53.5355 -0.601501 0.371748 0.707107 0.489345 45 57.5 57.5 0.2 +482 1 1 1 46.4884 51.48 53.2371 -0.70231 0.296004 0.647412 0.489345 45 57.5 57.5 0.2 +483 1 1 -1 46.559 52.1266 52.9389 -0.688191 0.425325 0.587785 0.489345 45 57.5 57.5 0.2 +484 1 1 1 46.0368 51.0651 52.8563 -0.792649 0.213023 0.571252 0.489345 45 57.5 57.5 0.2 +485 1 1 -1 46.0827 51.7308 52.5806 -0.783452 0.346153 0.516121 0.489345 45 57.5 57.5 0.2 +486 1 1 1 46.2103 52.3421 52.27 -0.757936 0.468429 0.45399 0.489345 45 57.5 57.5 0.2 +487 1 1 -1 47.73 53.7897 52.3421 -0.45399 0.757936 0.468429 0.489345 45 57.5 57.5 0.2 +488 1 1 1 47.0611 53.441 52.1266 -0.587785 0.688191 0.425325 0.489345 45 57.5 57.5 0.2 +489 1 1 -1 47.4194 53.9173 51.7308 -0.516121 0.783452 0.346153 0.489345 45 57.5 57.5 0.2 +490 1 1 1 46.4645 53.0075 51.8587 -0.707107 0.601501 0.371748 0.489345 45 57.5 57.5 0.2 +491 1 1 -1 46.7629 53.5116 51.48 -0.647412 0.70231 0.296004 0.489345 45 57.5 57.5 0.2 +492 1 1 1 47.1437 53.9632 51.0651 -0.571252 0.792649 0.213023 0.489345 45 57.5 57.5 0.2 +493 1 1 -1 47.1787 52.5669 53.2329 -0.564254 0.513375 0.646578 0.489345 45 57.5 57.5 0.2 +494 1 1 1 46.7671 52.8213 52.5669 -0.646578 0.564254 0.513375 0.489345 45 57.5 57.5 0.2 +495 1 1 -1 47.4331 53.2329 52.8213 -0.513375 0.646578 0.564254 0.489345 45 57.5 57.5 0.2 +496 1 1 1 51.0651 52.8563 53.9632 0.213023 0.571252 0.792649 0.489345 45 57.5 57.5 0.2 +497 1 1 -1 51.48 53.2371 53.5116 0.296004 0.647412 0.70231 0.489345 45 57.5 57.5 0.2 +498 1 1 1 51.8587 53.5355 53.0075 0.371748 0.707107 0.601501 0.489345 45 57.5 57.5 0.2 +499 1 1 -1 52.1266 52.9389 53.441 0.425325 0.587785 0.688191 0.489345 45 57.5 57.5 0.2 +500 1 1 1 51.7308 52.5806 53.9173 0.346153 0.516121 0.783452 0.489345 45 57.5 57.5 0.2 +501 1 1 -1 52.3421 52.27 53.7897 0.468429 0.45399 0.757936 0.489345 45 57.5 57.5 0.2 +502 1 1 1 52.27 53.7897 52.3421 0.45399 0.757936 0.468429 0.489345 45 57.5 57.5 0.2 +503 1 1 -1 52.5806 53.9173 51.7308 0.516121 0.783452 0.346153 0.489345 45 57.5 57.5 0.2 +504 1 1 1 52.9389 53.441 52.1266 0.587785 0.688191 0.425325 0.489345 45 57.5 57.5 0.2 +505 1 1 -1 52.8563 53.9632 51.0651 0.571252 0.792649 0.213023 0.489345 45 57.5 57.5 0.2 +506 1 1 1 53.2371 53.5116 51.48 0.647412 0.70231 0.296004 0.489345 45 57.5 57.5 0.2 +507 1 1 -1 53.5355 53.0075 51.8587 0.707107 0.601501 0.371748 0.489345 45 57.5 57.5 0.2 +508 1 1 1 53.0075 51.8587 53.5355 0.601501 0.371748 0.707107 0.489345 45 57.5 57.5 0.2 +509 1 1 -1 53.441 52.1266 52.9389 0.688191 0.425325 0.587785 0.489345 45 57.5 57.5 0.2 +510 1 1 1 53.5116 51.48 53.2371 0.70231 0.296004 0.647412 0.489345 45 57.5 57.5 0.2 +511 1 1 -1 53.7897 52.3421 52.27 0.757936 0.468429 0.45399 0.489345 45 57.5 57.5 0.2 +512 1 1 1 53.9173 51.7308 52.5806 0.783452 0.346153 0.516121 0.489345 45 57.5 57.5 0.2 +513 1 1 -1 53.9632 51.0651 52.8563 0.792649 0.213023 0.571252 0.489345 45 57.5 57.5 0.2 +514 1 1 1 52.5669 53.2329 52.8213 0.513375 0.646578 0.564254 0.489345 45 57.5 57.5 0.2 +515 1 1 -1 53.2329 52.8213 52.5669 0.646578 0.564254 0.513375 0.489345 45 57.5 57.5 0.2 +516 1 1 1 52.8213 52.5669 53.2329 0.564254 0.513375 0.646578 0.489345 45 57.5 57.5 0.2 +517 1 1 -1 48.9349 52.8563 46.0368 -0.213023 0.571252 -0.792649 0.489345 45 57.5 57.5 0.2 +518 1 1 1 48.52 53.2371 46.4884 -0.296004 0.647412 -0.70231 0.489345 45 57.5 57.5 0.2 +519 1 1 -1 48.1413 53.5355 46.9925 -0.371748 0.707107 -0.601501 0.489345 45 57.5 57.5 0.2 +520 1 1 1 47.8734 52.9389 46.559 -0.425325 0.587785 -0.688191 0.489345 45 57.5 57.5 0.2 +521 1 1 -1 48.2692 52.5806 46.0827 -0.346153 0.516121 -0.783452 0.489345 45 57.5 57.5 0.2 +522 1 1 1 47.6579 52.27 46.2103 -0.468429 0.45399 -0.757936 0.489345 45 57.5 57.5 0.2 +523 1 1 -1 47.73 53.7897 47.6579 -0.45399 0.757936 -0.468429 0.489345 45 57.5 57.5 0.2 +524 1 1 1 47.4194 53.9173 48.2692 -0.516121 0.783452 -0.346153 0.489345 45 57.5 57.5 0.2 +525 1 1 -1 47.0611 53.441 47.8734 -0.587785 0.688191 -0.425325 0.489345 45 57.5 57.5 0.2 +526 1 1 1 47.1437 53.9632 48.9349 -0.571252 0.792649 -0.213023 0.489345 45 57.5 57.5 0.2 +527 1 1 -1 46.7629 53.5116 48.52 -0.647412 0.70231 -0.296004 0.489345 45 57.5 57.5 0.2 +528 1 1 1 46.4645 53.0075 48.1413 -0.707107 0.601501 -0.371748 0.489345 45 57.5 57.5 0.2 +529 1 1 -1 46.9925 51.8587 46.4645 -0.601501 0.371748 -0.707107 0.489345 45 57.5 57.5 0.2 +530 1 1 1 46.559 52.1266 47.0611 -0.688191 0.425325 -0.587785 0.489345 45 57.5 57.5 0.2 +531 1 1 -1 46.4884 51.48 46.7629 -0.70231 0.296004 -0.647412 0.489345 45 57.5 57.5 0.2 +532 1 1 1 46.2103 52.3421 47.73 -0.757936 0.468429 -0.45399 0.489345 45 57.5 57.5 0.2 +533 1 1 -1 46.0827 51.7308 47.4194 -0.783452 0.346153 -0.516121 0.489345 45 57.5 57.5 0.2 +534 1 1 1 46.0368 51.0651 47.1437 -0.792649 0.213023 -0.571252 0.489345 45 57.5 57.5 0.2 +535 1 1 -1 47.4331 53.2329 47.1787 -0.513375 0.646578 -0.564254 0.489345 45 57.5 57.5 0.2 +536 1 1 1 46.7671 52.8213 47.4331 -0.646578 0.564254 -0.513375 0.489345 45 57.5 57.5 0.2 +537 1 1 -1 47.1787 52.5669 46.7671 -0.564254 0.513375 -0.646578 0.489345 45 57.5 57.5 0.2 +538 1 1 1 51.0651 52.8563 46.0368 0.213023 0.571252 -0.792649 0.489345 45 57.5 57.5 0.2 +539 1 1 -1 51.7308 52.5806 46.0827 0.346153 0.516121 -0.783452 0.489345 45 57.5 57.5 0.2 +540 1 1 1 52.3421 52.27 46.2103 0.468429 0.45399 -0.757936 0.489345 45 57.5 57.5 0.2 +541 1 1 -1 52.1266 52.9389 46.559 0.425325 0.587785 -0.688191 0.489345 45 57.5 57.5 0.2 +542 1 1 1 51.48 53.2371 46.4884 0.296004 0.647412 -0.70231 0.489345 45 57.5 57.5 0.2 +543 1 1 -1 51.8587 53.5355 46.9925 0.371748 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57.5 57.5 0.2 +555 1 1 -1 52.8563 53.9632 48.9349 0.571252 0.792649 -0.213023 0.489345 45 57.5 57.5 0.2 +556 1 1 1 52.8213 52.5669 46.7671 0.564254 0.513375 -0.646578 0.489345 45 57.5 57.5 0.2 +557 1 1 -1 53.2329 52.8213 47.4331 0.646578 0.564254 -0.513375 0.489345 45 57.5 57.5 0.2 +558 1 1 1 52.5669 53.2329 47.1787 0.513375 0.646578 -0.564254 0.489345 45 57.5 57.5 0.2 +559 1 1 -1 48.9349 47.1437 46.0368 -0.213023 -0.571252 -0.792649 0.489345 45 57.5 57.5 0.2 +560 1 1 1 48.2692 47.4194 46.0827 -0.346153 -0.516121 -0.783452 0.489345 45 57.5 57.5 0.2 +561 1 1 -1 47.6579 47.73 46.2103 -0.468429 -0.45399 -0.757936 0.489345 45 57.5 57.5 0.2 +562 1 1 1 47.8734 47.0611 46.559 -0.425325 -0.587785 -0.688191 0.489345 45 57.5 57.5 0.2 +563 1 1 -1 48.52 46.7629 46.4884 -0.296004 -0.647412 -0.70231 0.489345 45 57.5 57.5 0.2 +564 1 1 1 48.1413 46.4645 46.9925 -0.371748 -0.707107 -0.601501 0.489345 45 57.5 57.5 0.2 +565 1 1 -1 46.9925 48.1413 46.4645 -0.601501 -0.371748 -0.707107 0.489345 45 57.5 57.5 0.2 +566 1 1 1 46.4884 48.52 46.7629 -0.70231 -0.296004 -0.647412 0.489345 45 57.5 57.5 0.2 +567 1 1 -1 46.559 47.8734 47.0611 -0.688191 -0.425325 -0.587785 0.489345 45 57.5 57.5 0.2 +568 1 1 1 46.0368 48.9349 47.1437 -0.792649 -0.213023 -0.571252 0.489345 45 57.5 57.5 0.2 +569 1 1 -1 46.0827 48.2692 47.4194 -0.783452 -0.346153 -0.516121 0.489345 45 57.5 57.5 0.2 +570 1 1 1 46.2103 47.6579 47.73 -0.757936 -0.468429 -0.45399 0.489345 45 57.5 57.5 0.2 +571 1 1 -1 47.73 46.2103 47.6579 -0.45399 -0.757936 -0.468429 0.489345 45 57.5 57.5 0.2 +572 1 1 1 47.0611 46.559 47.8734 -0.587785 -0.688191 -0.425325 0.489345 45 57.5 57.5 0.2 +573 1 1 -1 47.4194 46.0827 48.2692 -0.516121 -0.783452 -0.346153 0.489345 45 57.5 57.5 0.2 +574 1 1 1 46.4645 46.9925 48.1413 -0.707107 -0.601501 -0.371748 0.489345 45 57.5 57.5 0.2 +575 1 1 -1 46.7629 46.4884 48.52 -0.647412 -0.70231 -0.296004 0.489345 45 57.5 57.5 0.2 +576 1 1 1 47.1437 46.0368 48.9349 -0.571252 -0.792649 -0.213023 0.489345 45 57.5 57.5 0.2 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52.9389 46.559 47.8734 0.587785 -0.688191 -0.425325 0.489345 45 57.5 57.5 0.2 +589 1 1 -1 52.8563 46.0368 48.9349 0.571252 -0.792649 -0.213023 0.489345 45 57.5 57.5 0.2 +590 1 1 1 53.2371 46.4884 48.52 0.647412 -0.70231 -0.296004 0.489345 45 57.5 57.5 0.2 +591 1 1 -1 53.5355 46.9925 48.1413 0.707107 -0.601501 -0.371748 0.489345 45 57.5 57.5 0.2 +592 1 1 1 53.0075 48.1413 46.4645 0.601501 -0.371748 -0.707107 0.489345 45 57.5 57.5 0.2 +593 1 1 -1 53.441 47.8734 47.0611 0.688191 -0.425325 -0.587785 0.489345 45 57.5 57.5 0.2 +594 1 1 1 53.5116 48.52 46.7629 0.70231 -0.296004 -0.647412 0.489345 45 57.5 57.5 0.2 +595 1 1 -1 53.7897 47.6579 47.73 0.757936 -0.468429 -0.45399 0.489345 45 57.5 57.5 0.2 +596 1 1 1 53.9173 48.2692 47.4194 0.783452 -0.346153 -0.516121 0.489345 45 57.5 57.5 0.2 +597 1 1 -1 53.9632 48.9349 47.1437 0.792649 -0.213023 -0.571252 0.489345 45 57.5 57.5 0.2 +598 1 1 1 52.5669 46.7671 47.1787 0.513375 -0.646578 -0.564254 0.489345 45 57.5 57.5 0.2 +599 1 1 -1 53.2329 47.1787 47.4331 0.646578 -0.564254 -0.513375 0.489345 45 57.5 57.5 0.2 +600 1 1 1 52.8213 47.4331 46.7671 0.564254 -0.513375 -0.646578 0.489345 45 57.5 57.5 0.2 +601 1 1 -1 48.9349 47.1437 53.9632 -0.213023 -0.571252 0.792649 0.489345 45 57.5 57.5 0.2 +602 1 1 1 48.52 46.7629 53.5116 -0.296004 -0.647412 0.70231 0.489345 45 57.5 57.5 0.2 +603 1 1 -1 48.1413 46.4645 53.0075 -0.371748 -0.707107 0.601501 0.489345 45 57.5 57.5 0.2 +604 1 1 1 47.8734 47.0611 53.441 -0.425325 -0.587785 0.688191 0.489345 45 57.5 57.5 0.2 +605 1 1 -1 48.2692 47.4194 53.9173 -0.346153 -0.516121 0.783452 0.489345 45 57.5 57.5 0.2 +606 1 1 1 47.6579 47.73 53.7897 -0.468429 -0.45399 0.757936 0.489345 45 57.5 57.5 0.2 +607 1 1 -1 47.73 46.2103 52.3421 -0.45399 -0.757936 0.468429 0.489345 45 57.5 57.5 0.2 +608 1 1 1 47.4194 46.0827 51.7308 -0.516121 -0.783452 0.346153 0.489345 45 57.5 57.5 0.2 +609 1 1 -1 47.0611 46.559 52.1266 -0.587785 -0.688191 0.425325 0.489345 45 57.5 57.5 0.2 +610 1 1 1 47.1437 46.0368 51.0651 -0.571252 -0.792649 0.213023 0.489345 45 57.5 57.5 0.2 +611 1 1 -1 46.7629 46.4884 51.48 -0.647412 -0.70231 0.296004 0.489345 45 57.5 57.5 0.2 +612 1 1 1 46.4645 46.9925 51.8587 -0.707107 -0.601501 0.371748 0.489345 45 57.5 57.5 0.2 +613 1 1 -1 46.9925 48.1413 53.5355 -0.601501 -0.371748 0.707107 0.489345 45 57.5 57.5 0.2 +614 1 1 1 46.559 47.8734 52.9389 -0.688191 -0.425325 0.587785 0.489345 45 57.5 57.5 0.2 +615 1 1 -1 46.4884 48.52 53.2371 -0.70231 -0.296004 0.647412 0.489345 45 57.5 57.5 0.2 +616 1 1 1 46.2103 47.6579 52.27 -0.757936 -0.468429 0.45399 0.489345 45 57.5 57.5 0.2 +617 1 1 -1 46.0827 48.2692 52.5806 -0.783452 -0.346153 0.516121 0.489345 45 57.5 57.5 0.2 +618 1 1 1 46.0368 48.9349 52.8563 -0.792649 -0.213023 0.571252 0.489345 45 57.5 57.5 0.2 +619 1 1 -1 47.4331 46.7671 52.8213 -0.513375 -0.646578 0.564254 0.489345 45 57.5 57.5 0.2 +620 1 1 1 46.7671 47.1787 52.5669 -0.646578 -0.564254 0.513375 0.489345 45 57.5 57.5 0.2 +621 1 1 -1 47.1787 47.4331 53.2329 -0.564254 -0.513375 0.646578 0.489345 45 57.5 57.5 0.2 +622 1 1 1 51.0651 47.1437 53.9632 0.213023 -0.571252 0.792649 0.489345 45 57.5 57.5 0.2 +623 1 1 -1 51.7308 47.4194 53.9173 0.346153 -0.516121 0.783452 0.489345 45 57.5 57.5 0.2 +624 1 1 1 52.3421 47.73 53.7897 0.468429 -0.45399 0.757936 0.489345 45 57.5 57.5 0.2 +625 1 1 -1 52.1266 47.0611 53.441 0.425325 -0.587785 0.688191 0.489345 45 57.5 57.5 0.2 +626 1 1 1 51.48 46.7629 53.5116 0.296004 -0.647412 0.70231 0.489345 45 57.5 57.5 0.2 +627 1 1 -1 51.8587 46.4645 53.0075 0.371748 -0.707107 0.601501 0.489345 45 57.5 57.5 0.2 +628 1 1 1 53.0075 48.1413 53.5355 0.601501 -0.371748 0.707107 0.489345 45 57.5 57.5 0.2 +629 1 1 -1 53.5116 48.52 53.2371 0.70231 -0.296004 0.647412 0.489345 45 57.5 57.5 0.2 +630 1 1 1 53.441 47.8734 52.9389 0.688191 -0.425325 0.587785 0.489345 45 57.5 57.5 0.2 +631 1 1 -1 53.9632 48.9349 52.8563 0.792649 -0.213023 0.571252 0.489345 45 57.5 57.5 0.2 +632 1 1 1 53.9173 48.2692 52.5806 0.783452 -0.346153 0.516121 0.489345 45 57.5 57.5 0.2 +633 1 1 -1 53.7897 47.6579 52.27 0.757936 -0.468429 0.45399 0.489345 45 57.5 57.5 0.2 +634 1 1 1 52.27 46.2103 52.3421 0.45399 -0.757936 0.468429 0.489345 45 57.5 57.5 0.2 +635 1 1 -1 52.9389 46.559 52.1266 0.587785 -0.688191 0.425325 0.489345 45 57.5 57.5 0.2 +636 1 1 1 52.5806 46.0827 51.7308 0.516121 -0.783452 0.346153 0.489345 45 57.5 57.5 0.2 +637 1 1 -1 53.5355 46.9925 51.8587 0.707107 -0.601501 0.371748 0.489345 45 57.5 57.5 0.2 +638 1 1 1 53.2371 46.4884 51.48 0.647412 -0.70231 0.296004 0.489345 45 57.5 57.5 0.2 +639 1 1 -1 52.8563 46.0368 51.0651 0.571252 -0.792649 0.213023 0.489345 45 57.5 57.5 0.2 +640 1 1 1 52.8213 47.4331 53.2329 0.564254 -0.513375 0.646578 0.489345 45 57.5 57.5 0.2 +641 1 1 -1 53.2329 47.1787 52.5669 0.646578 -0.564254 0.513375 0.489345 45 57.5 57.5 0.2 +642 1 1 1 52.5669 46.7671 52.8213 0.513375 -0.646578 0.564254 0.489345 45 57.5 57.5 0.2 643 2 2 1 50 50 57 0 0 1 0.489345 45 57.5 80 0 From a3c90296648f56c698f42b2caf3157a5513ba1c6 Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Tue, 7 Mar 2023 12:02:56 -0600 Subject: [PATCH 37/44] Reverted the cutoff to 20.0 for in.nopbc --- examples/PACKAGES/dielectric/in.nopbc | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/examples/PACKAGES/dielectric/in.nopbc b/examples/PACKAGES/dielectric/in.nopbc index 724ad8456a..e6f63f3444 100644 --- a/examples/PACKAGES/dielectric/in.nopbc +++ b/examples/PACKAGES/dielectric/in.nopbc @@ -18,7 +18,7 @@ read_data ${data} group interface type 1 group ions type 2 3 -pair_style lj/cut/coul/cut/dielectric 1.122 12.0 +pair_style lj/cut/coul/cut/dielectric 1.122 20.0 pair_coeff * * 1.0 1.0 pair_coeff 1 1 0.0 1.0 From c2d0734bc46439852fe5615d585d2aae3fd0f5ce Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 7 Mar 2023 14:36:56 -0500 Subject: [PATCH 38/44] rerun updated examples and record log files --- examples/PACKAGES/dielectric/in.nopbc | 2 +- .../dielectric/log.07Mar23.confined.dof.g++.1 | 192 ++++++++++++++++++ .../dielectric/log.07Mar23.confined.dof.g++.4 | 192 ++++++++++++++++++ .../log.07Mar23.confined.gmres.g++.1 | 8 +- .../log.07Mar23.confined.gmres.g++.4 | 8 +- .../dielectric/log.07Mar23.confined.icc.g++.1 | 6 +- .../dielectric/log.07Mar23.confined.icc.g++.4 | 8 +- .../dielectric/log.07Mar23.nopbc.dof.g++.1 | 136 +++++++++++++ .../dielectric/log.07Mar23.nopbc.dof.g++.4 | 136 +++++++++++++ .../dielectric/log.07Mar23.nopbc.gmres.g++.1 | 26 +-- .../dielectric/log.07Mar23.nopbc.gmres.g++.4 | 30 +-- .../dielectric/log.07Mar23.nopbc.icc.g++.1 | 28 +-- .../dielectric/log.07Mar23.nopbc.icc.g++.4 | 30 +-- 13 files changed, 729 insertions(+), 73 deletions(-) create mode 100644 examples/PACKAGES/dielectric/log.07Mar23.confined.dof.g++.1 create mode 100644 examples/PACKAGES/dielectric/log.07Mar23.confined.dof.g++.4 create mode 100644 examples/PACKAGES/dielectric/log.07Mar23.nopbc.dof.g++.1 create mode 100644 examples/PACKAGES/dielectric/log.07Mar23.nopbc.dof.g++.4 diff --git a/examples/PACKAGES/dielectric/in.nopbc b/examples/PACKAGES/dielectric/in.nopbc index e6f63f3444..cbb0d45377 100644 --- a/examples/PACKAGES/dielectric/in.nopbc +++ b/examples/PACKAGES/dielectric/in.nopbc @@ -27,7 +27,7 @@ neigh_modify one 5000 #compute ef all efield/atom #dump 1 all custom 100 all.dump id mol type q x y z #c_ef[1] c_ef[2] c_ef[3] # -dump 2 interface custom 100 interface.dump id mol type q x y z #c_ef[1] c_ef[2] c_ef[3] +#dump 2 interface custom 100 interface.dump id mol type q x y z #c_ef[1] c_ef[2] c_ef[3] #dump_modify 1 sort id fix 1 ions nve diff --git a/examples/PACKAGES/dielectric/log.07Mar23.confined.dof.g++.1 b/examples/PACKAGES/dielectric/log.07Mar23.confined.dof.g++.1 new file mode 100644 index 0000000000..2634bf3232 --- /dev/null +++ b/examples/PACKAGES/dielectric/log.07Mar23.confined.dof.g++.1 @@ -0,0 +1,192 @@ +LAMMPS (8 Feb 2023) + using 1 OpenMP thread(s) per MPI task +# Two ions, a cation and an anion, confined between two interfaces: epsilon1 | epsilon2 | epsilon1 +# The interface normal vectors should be consistent with ed, pointing from region with epsilon1 to that with epsilon2 +# bottom interface: n = (0, 0, 1) +# top interface: n = (0, 0, -1) +# so that ed's are the same for both interfaces + +# Dielectric constants can be set to be different from the input data file + +variable epsilon1 index 20 +variable epsilon2 index 10 + +variable data index data.confined + +newton off +units lj +atom_style dielectric +atom_modify map array +dimension 3 +boundary p p f + +variable method index gmres # gmres = BEM/GMRES + # icc = BEM/ICC* + # dof = Direct optimization of the functional + # none + +# compute the relevant values for the interface particles + +variable ed equal "v_epsilon2 - v_epsilon1" +variable em equal "(v_epsilon2 + v_epsilon1)/2" +variable epsilon equal 1.0 # epsilon at the patch, not used for now +variable area equal 0.866 # patch area, same as in the data file + +read_data ${data} +read_data data.confined +Reading data file ... + orthogonal box = (0 0 0) to (40.000006 43.301277 40) + 1 by 1 by 1 MPI processor grid +WARNING: Atom style in data file differs from currently defined atom style (src/read_data.cpp:620) + reading atoms ... + 4002 atoms +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors + special bonds CPU = 0.001 seconds + read_data CPU = 0.013 seconds + +group interface type 1 +4000 atoms in group interface +group ions type 2 3 +2 atoms in group ions + +group cations type 2 +1 atoms in group cations +group anions type 3 +1 atoms in group anions + +# set the dielectric constant of the medium where the ions reside + +set group cations epsilon ${epsilon2} +set group cations epsilon 10 +Setting atom values ... + 1 settings made for epsilon +set group anions epsilon ${epsilon2} +set group anions epsilon 10 +Setting atom values ... + 1 settings made for epsilon + +pair_style lj/cut/coul/long/dielectric 1.122 10.0 +pair_coeff * * 1.0 1.0 +pair_coeff 1 1 0.0 1.0 + +kspace_style pppm/dielectric 0.0001 +kspace_modify slab 3.0 + +neigh_modify every 1 delay 0 check yes one 5000 + +#compute ef all efield/atom +#dump 1 all custom 100 all.dump id mol type q x y z #fx fy fz c_ef[1] c_ef[2] c_ef[3] +#dump 2 interface custom 100 interface.dump id mol type q x y z #fx fy fz c_ef[1] c_ef[2] c_ef[3] +#dump_modify 1 sort id + +#dump 3 ions custom 100 ions.dump id mol type q x y z fx fy fz #c_ef[1] c_ef[2] c_ef[3] + +fix 1 ions nve + +# fix modify is used to set the properties of the interface particle group + +if "${method} == gmres" then "fix 3 interface polarize/bem/gmres 1 1.0e-4" "fix_modify 3 itr_max 50 dielectrics ${ed} ${em} ${epsilon} ${area} NULL" elif "${method} == icc" "fix 3 interface polarize/bem/icc 1 1.0e-4" "fix_modify 3 itr_max 50 dielectrics ${ed} ${em} ${epsilon} ${area} NULL" elif "${method} == dof" "fix 3 interface polarize/functional 1 0.0001" "fix_modify 3 dielectrics ${ed} ${em} ${epsilon} ${area} NULL" else "print 'Unsupported polarization solver' " +fix 3 interface polarize/functional 1 0.0001 +fix_modify 3 dielectrics ${ed} ${em} ${epsilon} ${area} NULL +fix_modify 3 dielectrics -10 ${em} ${epsilon} ${area} NULL +fix_modify 3 dielectrics -10 15 ${epsilon} ${area} NULL +fix_modify 3 dielectrics -10 15 1 ${area} NULL +fix_modify 3 dielectrics -10 15 1 0.866 NULL + +thermo 1000 +thermo_style custom step evdwl ecoul elong epair #f_3 +thermo_modify flush yes + +run 0 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- DIELECTRIC package: doi:10.1016/j.cpc.2019.03.006 + +@Article{TrungCPC19, + author = {Trung Dac Nguyen and Honghao Li and Debarshee Bagchi and Francisco J. Solis and Olvera de la Cruz, Monica} + title = {Incorporating Surface Polarization Effects Into Large-Scale + Coarse-Grained Molecular Dynamics Simulation}, + journal = {Comput.\ Phys.\ Commun.}, + year = 2019, + volume = 241, + pages = {80--91} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +PPPM initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:342) + G vector (1/distance) = 0.24260797 + grid = 12 12 36 + stencil order = 5 + estimated absolute RMS force accuracy = 2.5219574e-07 + estimated relative force accuracy = 2.5219574e-07 + using double precision KISS FFT + 3d grid and FFT values/proc = 10982 5184 +Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule +Direct solver using a variational approach for 4000 induced charges +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 5000, page size: 100000 + master list distance cutoff = 10.3 + ghost atom cutoff = 10.3 + binsize = 5.15, bins = 8 9 8 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair lj/cut/coul/long/dielectric, perpetual + attributes: full, newton off + pair build: full/bin + stencil: full/bin/3d + bin: standard + (2) fix polarize/functional, perpetual, copy from (1) + attributes: full, newton off + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 753.9 | 753.9 | 753.9 Mbytes + Step E_vdwl E_coul E_long E_pair + 0 0 0 -1.8534698e-05 -1.8534698e-05 +Loop time of 1.622e-06 on 1 procs for 0 steps with 4002 atoms + +185.0% 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 | | 1.622e-06 | | |100.00 + +Nlocal: 4002 ave 4002 max 4002 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 4832 ave 4832 max 4832 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 1.51316e+06 ave 1.51316e+06 max 1.51316e+06 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1513160 +Ave neighs/atom = 378.10095 +Ave special neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 + + + + + +Total wall time: 0:00:05 diff --git a/examples/PACKAGES/dielectric/log.07Mar23.confined.dof.g++.4 b/examples/PACKAGES/dielectric/log.07Mar23.confined.dof.g++.4 new file mode 100644 index 0000000000..7ece331863 --- /dev/null +++ b/examples/PACKAGES/dielectric/log.07Mar23.confined.dof.g++.4 @@ -0,0 +1,192 @@ +LAMMPS (8 Feb 2023) + using 1 OpenMP thread(s) per MPI task +# Two ions, a cation and an anion, confined between two interfaces: epsilon1 | epsilon2 | epsilon1 +# The interface normal vectors should be consistent with ed, pointing from region with epsilon1 to that with epsilon2 +# bottom interface: n = (0, 0, 1) +# top interface: n = (0, 0, -1) +# so that ed's are the same for both interfaces + +# Dielectric constants can be set to be different from the input data file + +variable epsilon1 index 20 +variable epsilon2 index 10 + +variable data index data.confined + +newton off +units lj +atom_style dielectric +atom_modify map array +dimension 3 +boundary p p f + +variable method index gmres # gmres = BEM/GMRES + # icc = BEM/ICC* + # dof = Direct optimization of the functional + # none + +# compute the relevant values for the interface particles + +variable ed equal "v_epsilon2 - v_epsilon1" +variable em equal "(v_epsilon2 + v_epsilon1)/2" +variable epsilon equal 1.0 # epsilon at the patch, not used for now +variable area equal 0.866 # patch area, same as in the data file + +read_data ${data} +read_data data.confined +Reading data file ... + orthogonal box = (0 0 0) to (40.000006 43.301277 40) + 2 by 2 by 1 MPI processor grid +WARNING: Atom style in data file differs from currently defined atom style (src/read_data.cpp:620) + reading atoms ... + 4002 atoms +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.013 seconds + +group interface type 1 +4000 atoms in group interface +group ions type 2 3 +2 atoms in group ions + +group cations type 2 +1 atoms in group cations +group anions type 3 +1 atoms in group anions + +# set the dielectric constant of the medium where the ions reside + +set group cations epsilon ${epsilon2} +set group cations epsilon 10 +Setting atom values ... + 1 settings made for epsilon +set group anions epsilon ${epsilon2} +set group anions epsilon 10 +Setting atom values ... + 1 settings made for epsilon + +pair_style lj/cut/coul/long/dielectric 1.122 10.0 +pair_coeff * * 1.0 1.0 +pair_coeff 1 1 0.0 1.0 + +kspace_style pppm/dielectric 0.0001 +kspace_modify slab 3.0 + +neigh_modify every 1 delay 0 check yes one 5000 + +#compute ef all efield/atom +#dump 1 all custom 100 all.dump id mol type q x y z #fx fy fz c_ef[1] c_ef[2] c_ef[3] +#dump 2 interface custom 100 interface.dump id mol type q x y z #fx fy fz c_ef[1] c_ef[2] c_ef[3] +#dump_modify 1 sort id + +#dump 3 ions custom 100 ions.dump id mol type q x y z fx fy fz #c_ef[1] c_ef[2] c_ef[3] + +fix 1 ions nve + +# fix modify is used to set the properties of the interface particle group + +if "${method} == gmres" then "fix 3 interface polarize/bem/gmres 1 1.0e-4" "fix_modify 3 itr_max 50 dielectrics ${ed} ${em} ${epsilon} ${area} NULL" elif "${method} == icc" "fix 3 interface polarize/bem/icc 1 1.0e-4" "fix_modify 3 itr_max 50 dielectrics ${ed} ${em} ${epsilon} ${area} NULL" elif "${method} == dof" "fix 3 interface polarize/functional 1 0.0001" "fix_modify 3 dielectrics ${ed} ${em} ${epsilon} ${area} NULL" else "print 'Unsupported polarization solver' " +fix 3 interface polarize/functional 1 0.0001 +fix_modify 3 dielectrics ${ed} ${em} ${epsilon} ${area} NULL +fix_modify 3 dielectrics -10 ${em} ${epsilon} ${area} NULL +fix_modify 3 dielectrics -10 15 ${epsilon} ${area} NULL +fix_modify 3 dielectrics -10 15 1 ${area} NULL +fix_modify 3 dielectrics -10 15 1 0.866 NULL + +thermo 1000 +thermo_style custom step evdwl ecoul elong epair #f_3 +thermo_modify flush yes + +run 0 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- DIELECTRIC package: doi:10.1016/j.cpc.2019.03.006 + +@Article{TrungCPC19, + author = {Trung Dac Nguyen and Honghao Li and Debarshee Bagchi and Francisco J. Solis and Olvera de la Cruz, Monica} + title = {Incorporating Surface Polarization Effects Into Large-Scale + Coarse-Grained Molecular Dynamics Simulation}, + journal = {Comput.\ Phys.\ Commun.}, + year = 2019, + volume = 241, + pages = {80--91} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +PPPM initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:342) + G vector (1/distance) = 0.24260797 + grid = 12 12 36 + stencil order = 5 + estimated absolute RMS force accuracy = 2.5219574e-07 + estimated relative force accuracy = 2.5219574e-07 + using double precision KISS FFT + 3d grid and FFT values/proc = 4598 1296 +Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule +Direct solver using a variational approach for 4000 induced charges +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 5000, page size: 100000 + master list distance cutoff = 10.3 + ghost atom cutoff = 10.3 + binsize = 5.15, bins = 8 9 8 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair lj/cut/coul/long/dielectric, perpetual + attributes: full, newton off + pair build: full/bin + stencil: full/bin/3d + bin: standard + (2) fix polarize/functional, perpetual, copy from (1) + attributes: full, newton off + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 744 | 744 | 744 Mbytes + Step E_vdwl E_coul E_long E_pair + 0 0 0 -1.8534698e-05 -1.8534698e-05 +Loop time of 2.36225e-06 on 4 procs for 0 steps with 4002 atoms + +148.2% CPU use with 4 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 | | 2.362e-06 | | |100.00 + +Nlocal: 1000.5 ave 1001 max 1000 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 2889.5 ave 2890 max 2889 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 378290 ave 378465 max 378117 min +Histogram: 2 0 0 0 0 0 0 0 0 2 + +Total # of neighbors = 1513160 +Ave neighs/atom = 378.10095 +Ave special neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 + + + + + +Total wall time: 0:00:02 diff --git a/examples/PACKAGES/dielectric/log.07Mar23.confined.gmres.g++.1 b/examples/PACKAGES/dielectric/log.07Mar23.confined.gmres.g++.1 index ca0c22e5d3..5b6461dcdb 100644 --- a/examples/PACKAGES/dielectric/log.07Mar23.confined.gmres.g++.1 +++ b/examples/PACKAGES/dielectric/log.07Mar23.confined.gmres.g++.1 @@ -47,7 +47,7 @@ Finding 1-2 1-3 1-4 neighbors ... 0 = max # of 1-3 neighbors 0 = max # of 1-4 neighbors 1 = max # of special neighbors - special bonds CPU = 0.001 seconds + special bonds CPU = 0.000 seconds read_data CPU = 0.013 seconds group interface type 1 @@ -149,9 +149,9 @@ Neighbor list info ... Per MPI rank memory allocation (min/avg/max) = 381.6 | 381.6 | 381.6 Mbytes Step E_vdwl E_coul E_long E_pair 0 0 -1.7228107e-08 -1.8534756e-05 -1.8551984e-05 -Loop time of 1.872e-06 on 1 procs for 0 steps with 4002 atoms +Loop time of 1.939e-06 on 1 procs for 0 steps with 4002 atoms -160.3% CPU use with 1 MPI tasks x 1 OpenMP threads +103.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -163,7 +163,7 @@ 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 | | 1.872e-06 | | |100.00 +Other | | 1.939e-06 | | |100.00 Nlocal: 4002 ave 4002 max 4002 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/PACKAGES/dielectric/log.07Mar23.confined.gmres.g++.4 b/examples/PACKAGES/dielectric/log.07Mar23.confined.gmres.g++.4 index f4e855ad42..fa59c736d4 100644 --- a/examples/PACKAGES/dielectric/log.07Mar23.confined.gmres.g++.4 +++ b/examples/PACKAGES/dielectric/log.07Mar23.confined.gmres.g++.4 @@ -48,7 +48,7 @@ Finding 1-2 1-3 1-4 neighbors ... 0 = max # of 1-4 neighbors 1 = max # of special neighbors special bonds CPU = 0.001 seconds - read_data CPU = 0.011 seconds + read_data CPU = 0.012 seconds group interface type 1 4000 atoms in group interface @@ -149,9 +149,9 @@ Neighbor list info ... Per MPI rank memory allocation (min/avg/max) = 376.2 | 376.2 | 376.2 Mbytes Step E_vdwl E_coul E_long E_pair 0 0 -1.7228107e-08 -1.8534756e-05 -1.8551984e-05 -Loop time of 1.49983e-05 on 4 procs for 0 steps with 4002 atoms +Loop time of 1.6531e-05 on 4 procs for 0 steps with 4002 atoms -85.0% CPU use with 4 MPI tasks x 1 OpenMP threads +102.8% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -163,7 +163,7 @@ 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 | | 1.5e-05 | | |100.00 +Other | | 1.653e-05 | | |100.00 Nlocal: 1000.5 ave 1001 max 1000 min Histogram: 2 0 0 0 0 0 0 0 0 2 diff --git a/examples/PACKAGES/dielectric/log.07Mar23.confined.icc.g++.1 b/examples/PACKAGES/dielectric/log.07Mar23.confined.icc.g++.1 index 9c1ab22f90..d63235cff1 100644 --- a/examples/PACKAGES/dielectric/log.07Mar23.confined.icc.g++.1 +++ b/examples/PACKAGES/dielectric/log.07Mar23.confined.icc.g++.1 @@ -151,9 +151,9 @@ Neighbor list info ... Per MPI rank memory allocation (min/avg/max) = 14.99 | 14.99 | 14.99 Mbytes Step E_vdwl E_coul E_long E_pair 0 0 -1.7228514e-08 -1.8534756e-05 -1.8551985e-05 -Loop time of 1.573e-06 on 1 procs for 0 steps with 4002 atoms +Loop time of 1.823e-06 on 1 procs for 0 steps with 4002 atoms -190.7% CPU use with 1 MPI tasks x 1 OpenMP threads +109.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -165,7 +165,7 @@ 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 | | 1.573e-06 | | |100.00 +Other | | 1.823e-06 | | |100.00 Nlocal: 4002 ave 4002 max 4002 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/PACKAGES/dielectric/log.07Mar23.confined.icc.g++.4 b/examples/PACKAGES/dielectric/log.07Mar23.confined.icc.g++.4 index c60b803cd1..e908ce82f9 100644 --- a/examples/PACKAGES/dielectric/log.07Mar23.confined.icc.g++.4 +++ b/examples/PACKAGES/dielectric/log.07Mar23.confined.icc.g++.4 @@ -47,7 +47,7 @@ Finding 1-2 1-3 1-4 neighbors ... 0 = max # of 1-3 neighbors 0 = max # of 1-4 neighbors 1 = max # of special neighbors - special bonds CPU = 0.001 seconds + special bonds CPU = 0.000 seconds read_data CPU = 0.012 seconds group interface type 1 @@ -151,9 +151,9 @@ Neighbor list info ... Per MPI rank memory allocation (min/avg/max) = 9.647 | 9.647 | 9.647 Mbytes Step E_vdwl E_coul E_long E_pair 0 0 -1.7228514e-08 -1.8534756e-05 -1.8551985e-05 -Loop time of 1.23127e-05 on 4 procs for 0 steps with 4002 atoms +Loop time of 2.29425e-06 on 4 procs for 0 steps with 4002 atoms -103.6% CPU use with 4 MPI tasks x 1 OpenMP threads +141.7% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -165,7 +165,7 @@ 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 | | 1.231e-05 | | |100.00 +Other | | 2.294e-06 | | |100.00 Nlocal: 1000.5 ave 1001 max 1000 min Histogram: 2 0 0 0 0 0 0 0 0 2 diff --git a/examples/PACKAGES/dielectric/log.07Mar23.nopbc.dof.g++.1 b/examples/PACKAGES/dielectric/log.07Mar23.nopbc.dof.g++.1 new file mode 100644 index 0000000000..f964d4d8f4 --- /dev/null +++ b/examples/PACKAGES/dielectric/log.07Mar23.nopbc.dof.g++.1 @@ -0,0 +1,136 @@ +LAMMPS (8 Feb 2023) + using 1 OpenMP thread(s) per MPI task +# Interface +newton off +units lj +atom_style dielectric +atom_modify map array +dimension 3 +boundary f f f + +variable method index gmres # gmres = BEM/GMRES + # icc = BEM/ICC* + # dof = Direct optimization of the functional + # none + +variable data index data.sphere + +read_data ${data} +read_data data.sphere +Reading data file ... + orthogonal box = (0 0 0) to (100 100 100) + 1 by 1 by 1 MPI processor grid +WARNING: Atom style in data file differs from currently defined atom style (src/read_data.cpp:620) + reading atoms ... + 643 atoms +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.004 seconds + +group interface type 1 +642 atoms in group interface +group ions type 2 3 +1 atoms in group ions + +pair_style lj/cut/coul/cut/dielectric 1.122 20.0 +pair_coeff * * 1.0 1.0 +pair_coeff 1 1 0.0 1.0 + +neigh_modify one 5000 + +#compute ef all efield/atom +#dump 1 all custom 100 all.dump id mol type q x y z #c_ef[1] c_ef[2] c_ef[3] +# +#dump 2 interface custom 100 interface.dump id mol type q x y z #c_ef[1] c_ef[2] c_ef[3] +#dump_modify 1 sort id + +fix 1 ions nve + +if "${method} == gmres" then "fix 3 interface polarize/bem/gmres 1 1.0e-4" elif "${method} == icc" "fix 3 interface polarize/bem/icc 1 1.0e-4" elif "${method} == dof" "fix 3 interface polarize/functional 1 1.0e-4" else "print 'Unsupported method for polarization' " +fix 3 interface polarize/functional 1 1.0e-4 + +thermo 1000 +thermo_style custom step evdwl ecoul elong epair +thermo_modify flush yes + +run 0 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- DIELECTRIC package: doi:10.1016/j.cpc.2019.03.006 + +@Article{TrungCPC19, + author = {Trung Dac Nguyen and Honghao Li and Debarshee Bagchi and Francisco J. Solis and Olvera de la Cruz, Monica} + title = {Incorporating Surface Polarization Effects Into Large-Scale + Coarse-Grained Molecular Dynamics Simulation}, + journal = {Comput.\ Phys.\ Commun.}, + year = 2019, + volume = 241, + pages = {80--91} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule +Direct solver using a variational approach for 642 induced charges +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 5000, page size: 100000 + master list distance cutoff = 20.3 + ghost atom cutoff = 20.3 + binsize = 10.15, bins = 10 10 10 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair lj/cut/coul/cut/dielectric, perpetual + attributes: full, newton off + pair build: full/bin + stencil: full/bin/3d + bin: standard + (2) fix polarize/functional, perpetual, copy from (1) + attributes: full, newton off + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 29.83 | 29.83 | 29.83 Mbytes + Step E_vdwl E_coul E_long E_pair + 0 0 -0.011053355 0 -0.011053355 +Loop time of 1.691e-06 on 1 procs for 0 steps with 643 atoms + +177.4% 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 +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 | | 1.691e-06 | | |100.00 + +Nlocal: 643 ave 643 max 643 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 412806 ave 412806 max 412806 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 412806 +Ave neighs/atom = 642 +Ave special neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 + + + +Total wall time: 0:00:02 diff --git a/examples/PACKAGES/dielectric/log.07Mar23.nopbc.dof.g++.4 b/examples/PACKAGES/dielectric/log.07Mar23.nopbc.dof.g++.4 new file mode 100644 index 0000000000..f1848bd130 --- /dev/null +++ b/examples/PACKAGES/dielectric/log.07Mar23.nopbc.dof.g++.4 @@ -0,0 +1,136 @@ +LAMMPS (8 Feb 2023) + using 1 OpenMP thread(s) per MPI task +# Interface +newton off +units lj +atom_style dielectric +atom_modify map array +dimension 3 +boundary f f f + +variable method index gmres # gmres = BEM/GMRES + # icc = BEM/ICC* + # dof = Direct optimization of the functional + # none + +variable data index data.sphere + +read_data ${data} +read_data data.sphere +Reading data file ... + orthogonal box = (0 0 0) to (100 100 100) + 1 by 2 by 2 MPI processor grid +WARNING: Atom style in data file differs from currently defined atom style (src/read_data.cpp:620) + reading atoms ... + 643 atoms +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors + special bonds CPU = 0.001 seconds + read_data CPU = 0.004 seconds + +group interface type 1 +642 atoms in group interface +group ions type 2 3 +1 atoms in group ions + +pair_style lj/cut/coul/cut/dielectric 1.122 20.0 +pair_coeff * * 1.0 1.0 +pair_coeff 1 1 0.0 1.0 + +neigh_modify one 5000 + +#compute ef all efield/atom +#dump 1 all custom 100 all.dump id mol type q x y z #c_ef[1] c_ef[2] c_ef[3] +# +#dump 2 interface custom 100 interface.dump id mol type q x y z #c_ef[1] c_ef[2] c_ef[3] +#dump_modify 1 sort id + +fix 1 ions nve + +if "${method} == gmres" then "fix 3 interface polarize/bem/gmres 1 1.0e-4" elif "${method} == icc" "fix 3 interface polarize/bem/icc 1 1.0e-4" elif "${method} == dof" "fix 3 interface polarize/functional 1 1.0e-4" else "print 'Unsupported method for polarization' " +fix 3 interface polarize/functional 1 1.0e-4 + +thermo 1000 +thermo_style custom step evdwl ecoul elong epair +thermo_modify flush yes + +run 0 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- DIELECTRIC package: doi:10.1016/j.cpc.2019.03.006 + +@Article{TrungCPC19, + author = {Trung Dac Nguyen and Honghao Li and Debarshee Bagchi and Francisco J. Solis and Olvera de la Cruz, Monica} + title = {Incorporating Surface Polarization Effects Into Large-Scale + Coarse-Grained Molecular Dynamics Simulation}, + journal = {Comput.\ Phys.\ Commun.}, + year = 2019, + volume = 241, + pages = {80--91} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule +Direct solver using a variational approach for 642 induced charges +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 5000, page size: 100000 + master list distance cutoff = 20.3 + ghost atom cutoff = 20.3 + binsize = 10.15, bins = 10 10 10 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair lj/cut/coul/cut/dielectric, perpetual + attributes: full, newton off + pair build: full/bin + stencil: full/bin/3d + bin: standard + (2) fix polarize/functional, perpetual, copy from (1) + attributes: full, newton off + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 26.9 | 27.48 | 27.67 Mbytes + Step E_vdwl E_coul E_long E_pair + 0 0 -0.011053355 0 -0.011053355 +Loop time of 2.96225e-06 on 4 procs for 0 steps with 643 atoms + +143.5% CPU use with 4 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 +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 | | 2.962e-06 | | |100.00 + +Nlocal: 160.75 ave 178 max 145 min +Histogram: 1 0 0 0 2 0 0 0 0 1 +Nghost: 482.25 ave 498 max 465 min +Histogram: 1 0 0 0 0 2 0 0 0 1 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 103202 ave 114276 max 93090 min +Histogram: 1 0 0 0 2 0 0 0 0 1 + +Total # of neighbors = 412806 +Ave neighs/atom = 642 +Ave special neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 + + + +Total wall time: 0:00:01 diff --git a/examples/PACKAGES/dielectric/log.07Mar23.nopbc.gmres.g++.1 b/examples/PACKAGES/dielectric/log.07Mar23.nopbc.gmres.g++.1 index 08cbbb2b7d..77e448b807 100644 --- a/examples/PACKAGES/dielectric/log.07Mar23.nopbc.gmres.g++.1 +++ b/examples/PACKAGES/dielectric/log.07Mar23.nopbc.gmres.g++.1 @@ -22,7 +22,7 @@ Reading data file ... 1 by 1 by 1 MPI processor grid WARNING: Atom style in data file differs from currently defined atom style (src/read_data.cpp:620) reading atoms ... - 2563 atoms + 643 atoms Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 0 0 special bond factors coul: 0 0 0 @@ -31,10 +31,10 @@ Finding 1-2 1-3 1-4 neighbors ... 0 = max # of 1-4 neighbors 1 = max # of special neighbors special bonds CPU = 0.000 seconds - read_data CPU = 0.011 seconds + read_data CPU = 0.004 seconds group interface type 1 -2562 atoms in group interface +642 atoms in group interface group ions type 2 3 1 atoms in group ions @@ -80,7 +80,7 @@ Your simulation uses code contributions which should be cited: CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule -BEM/GMRES solver for 2562 induced charges using maximum 2561 q-vectors +BEM/GMRES solver for 642 induced charges using maximum 641 q-vectors Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 5000, page size: 100000 @@ -93,12 +93,12 @@ Neighbor list info ... pair build: full/bin stencil: full/bin/3d bin: standard -Per MPI rank memory allocation (min/avg/max) = 183.5 | 183.5 | 183.5 Mbytes +Per MPI rank memory allocation (min/avg/max) = 18.6 | 18.6 | 18.6 Mbytes Step E_vdwl E_coul E_long E_pair - 0 0 2.1870454e-07 0 2.1870454e-07 -Loop time of 1.538e-06 on 1 procs for 0 steps with 2563 atoms + 0 0 -0.011226675 0 -0.011226675 +Loop time of 1.659e-06 on 1 procs for 0 steps with 643 atoms -195.1% CPU use with 1 MPI tasks x 1 OpenMP threads +120.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -109,19 +109,19 @@ 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 | | 1.538e-06 | | |100.00 +Other | | 1.659e-06 | | |100.00 -Nlocal: 2563 ave 2563 max 2563 min +Nlocal: 643 ave 643 max 643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 6.56561e+06 ave 6.56561e+06 max 6.56561e+06 min +FullNghs: 412806 ave 412806 max 412806 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Total # of neighbors = 6565612 -Ave neighs/atom = 2561.6902 +Total # of neighbors = 412806 +Ave neighs/atom = 642 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 diff --git a/examples/PACKAGES/dielectric/log.07Mar23.nopbc.gmres.g++.4 b/examples/PACKAGES/dielectric/log.07Mar23.nopbc.gmres.g++.4 index 060c00a9be..2a7c703e1a 100644 --- a/examples/PACKAGES/dielectric/log.07Mar23.nopbc.gmres.g++.4 +++ b/examples/PACKAGES/dielectric/log.07Mar23.nopbc.gmres.g++.4 @@ -22,7 +22,7 @@ Reading data file ... 1 by 2 by 2 MPI processor grid WARNING: Atom style in data file differs from currently defined atom style (src/read_data.cpp:620) reading atoms ... - 2563 atoms + 643 atoms Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 0 0 special bond factors coul: 0 0 0 @@ -30,11 +30,11 @@ Finding 1-2 1-3 1-4 neighbors ... 0 = max # of 1-3 neighbors 0 = max # of 1-4 neighbors 1 = max # of special neighbors - special bonds CPU = 0.001 seconds - read_data CPU = 0.009 seconds + special bonds CPU = 0.000 seconds + read_data CPU = 0.003 seconds group interface type 1 -2562 atoms in group interface +642 atoms in group interface group ions type 2 3 1 atoms in group ions @@ -80,7 +80,7 @@ Your simulation uses code contributions which should be cited: CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule -BEM/GMRES solver for 2562 induced charges using maximum 2561 q-vectors +BEM/GMRES solver for 642 induced charges using maximum 641 q-vectors Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 5000, page size: 100000 @@ -93,12 +93,12 @@ Neighbor list info ... pair build: full/bin stencil: full/bin/3d bin: standard -Per MPI rank memory allocation (min/avg/max) = 164.6 | 164.7 | 165 Mbytes +Per MPI rank memory allocation (min/avg/max) = 17.2 | 17.49 | 17.58 Mbytes Step E_vdwl E_coul E_long E_pair - 0 0 2.1870454e-07 0 2.1870454e-07 -Loop time of 2.4415e-06 on 4 procs for 0 steps with 2563 atoms + 0 0 -0.011226675 0 -0.011226675 +Loop time of 6.7975e-06 on 4 procs for 0 steps with 643 atoms -133.1% CPU use with 4 MPI tasks x 1 OpenMP threads +80.9% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -109,19 +109,19 @@ 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 | | 2.442e-06 | | |100.00 +Other | | 6.797e-06 | | |100.00 -Nlocal: 640.75 ave 674 max 609 min +Nlocal: 160.75 ave 178 max 145 min Histogram: 1 0 0 0 2 0 0 0 0 1 -Nghost: 1922.25 ave 1954 max 1889 min +Nghost: 482.25 ave 498 max 465 min Histogram: 1 0 0 0 0 2 0 0 0 1 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 -FullNghs: 1.6414e+06 ave 1.72639e+06 max 1.56007e+06 min +FullNghs: 103202 ave 114276 max 93090 min Histogram: 1 0 0 0 2 0 0 0 0 1 -Total # of neighbors = 6565612 -Ave neighs/atom = 2561.6902 +Total # of neighbors = 412806 +Ave neighs/atom = 642 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 diff --git a/examples/PACKAGES/dielectric/log.07Mar23.nopbc.icc.g++.1 b/examples/PACKAGES/dielectric/log.07Mar23.nopbc.icc.g++.1 index cdde6a228a..91e9ba130b 100644 --- a/examples/PACKAGES/dielectric/log.07Mar23.nopbc.icc.g++.1 +++ b/examples/PACKAGES/dielectric/log.07Mar23.nopbc.icc.g++.1 @@ -22,7 +22,7 @@ Reading data file ... 1 by 1 by 1 MPI processor grid WARNING: Atom style in data file differs from currently defined atom style (src/read_data.cpp:620) reading atoms ... - 2563 atoms + 643 atoms Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 0 0 special bond factors coul: 0 0 0 @@ -31,10 +31,10 @@ Finding 1-2 1-3 1-4 neighbors ... 0 = max # of 1-4 neighbors 1 = max # of special neighbors special bonds CPU = 0.000 seconds - read_data CPU = 0.011 seconds + read_data CPU = 0.004 seconds group interface type 1 -2562 atoms in group interface +642 atoms in group interface group ions type 2 3 1 atoms in group ions @@ -80,7 +80,7 @@ Your simulation uses code contributions which should be cited: CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule -BEM/ICC solver for 2562 induced charges +BEM/ICC solver for 642 induced charges using pair style lj/cut/coul/cut/dielectric Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes @@ -94,12 +94,12 @@ Neighbor list info ... pair build: full/bin stencil: full/bin/3d bin: standard -Per MPI rank memory allocation (min/avg/max) = 32.96 | 32.96 | 32.96 Mbytes +Per MPI rank memory allocation (min/avg/max) = 8.898 | 8.898 | 8.898 Mbytes Step E_vdwl E_coul E_long E_pair - 0 0 2.1870503e-07 0 2.1870503e-07 -Loop time of 1.536e-06 on 1 procs for 0 steps with 2563 atoms + 0 0 -0.011226707 0 -0.011226707 +Loop time of 1.532e-06 on 1 procs for 0 steps with 643 atoms -195.3% CPU use with 1 MPI tasks x 1 OpenMP threads +130.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -110,23 +110,23 @@ 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 | | 1.536e-06 | | |100.00 +Other | | 1.532e-06 | | |100.00 -Nlocal: 2563 ave 2563 max 2563 min +Nlocal: 643 ave 643 max 643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 6.56561e+06 ave 6.56561e+06 max 6.56561e+06 min +FullNghs: 412806 ave 412806 max 412806 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Total # of neighbors = 6565612 -Ave neighs/atom = 2561.6902 +Total # of neighbors = 412806 +Ave neighs/atom = 642 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 -Total wall time: 0:00:01 +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/dielectric/log.07Mar23.nopbc.icc.g++.4 b/examples/PACKAGES/dielectric/log.07Mar23.nopbc.icc.g++.4 index e329d5c958..0d4eaf79ff 100644 --- a/examples/PACKAGES/dielectric/log.07Mar23.nopbc.icc.g++.4 +++ b/examples/PACKAGES/dielectric/log.07Mar23.nopbc.icc.g++.4 @@ -22,7 +22,7 @@ Reading data file ... 1 by 2 by 2 MPI processor grid WARNING: Atom style in data file differs from currently defined atom style (src/read_data.cpp:620) reading atoms ... - 2563 atoms + 643 atoms Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 0 0 special bond factors coul: 0 0 0 @@ -30,11 +30,11 @@ Finding 1-2 1-3 1-4 neighbors ... 0 = max # of 1-3 neighbors 0 = max # of 1-4 neighbors 1 = max # of special neighbors - special bonds CPU = 0.000 seconds - read_data CPU = 0.008 seconds + special bonds CPU = 0.001 seconds + read_data CPU = 0.004 seconds group interface type 1 -2562 atoms in group interface +642 atoms in group interface group ions type 2 3 1 atoms in group ions @@ -80,7 +80,7 @@ Your simulation uses code contributions which should be cited: CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule -BEM/ICC solver for 2562 induced charges +BEM/ICC solver for 642 induced charges using pair style lj/cut/coul/cut/dielectric Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes @@ -94,12 +94,12 @@ Neighbor list info ... pair build: full/bin stencil: full/bin/3d bin: standard -Per MPI rank memory allocation (min/avg/max) = 14.03 | 14.12 | 14.41 Mbytes +Per MPI rank memory allocation (min/avg/max) = 7.496 | 7.783 | 7.878 Mbytes Step E_vdwl E_coul E_long E_pair - 0 0 2.1870503e-07 0 2.1870503e-07 -Loop time of 2.408e-06 on 4 procs for 0 steps with 2563 atoms + 0 0 -0.011226707 0 -0.011226707 +Loop time of 6.43925e-06 on 4 procs for 0 steps with 643 atoms -135.0% CPU use with 4 MPI tasks x 1 OpenMP threads +93.2% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -110,19 +110,19 @@ 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 | | 2.408e-06 | | |100.00 +Other | | 6.439e-06 | | |100.00 -Nlocal: 640.75 ave 674 max 609 min +Nlocal: 160.75 ave 178 max 145 min Histogram: 1 0 0 0 2 0 0 0 0 1 -Nghost: 1922.25 ave 1954 max 1889 min +Nghost: 482.25 ave 498 max 465 min Histogram: 1 0 0 0 0 2 0 0 0 1 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 -FullNghs: 1.6414e+06 ave 1.72639e+06 max 1.56007e+06 min +FullNghs: 103202 ave 114276 max 93090 min Histogram: 1 0 0 0 2 0 0 0 0 1 -Total # of neighbors = 6565612 -Ave neighs/atom = 2561.6902 +Total # of neighbors = 412806 +Ave neighs/atom = 642 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 From c96ac858bfef6f92554c0b906617919a6c05641e Mon Sep 17 00:00:00 2001 From: "W. Michael Brown" Date: Tue, 7 Mar 2023 21:43:19 -0800 Subject: [PATCH 39/44] GPU Package: Adding JIT test for OpenCL prefetch support. --- lib/gpu/geryon/ocl_kernel.h | 5 ++++- lib/gpu/lal_device.cpp | 42 +++++++++++++++++++++++++++++++++++++ lib/gpu/lal_device.h | 1 + 3 files changed, 47 insertions(+), 1 deletion(-) diff --git a/lib/gpu/geryon/ocl_kernel.h b/lib/gpu/geryon/ocl_kernel.h index 14a319f391..7b7fca9dfc 100644 --- a/lib/gpu/geryon/ocl_kernel.h +++ b/lib/gpu/geryon/ocl_kernel.h @@ -95,7 +95,8 @@ class UCL_Program { /// Load a program from a string and compile with flags inline int load_string(const void *program, const char *flags="", - std::string *log=nullptr, FILE* foutput=nullptr) { + std::string *log=nullptr, FILE* foutput=nullptr, + const int compile_test=0) { cl_int error_flag; const char *prog=(const char *)program; _program=clCreateProgramWithSource(_context,1,&prog,nullptr,&error_flag); @@ -131,6 +132,8 @@ class UCL_Program { } #endif + if (build_status != CL_SUCCESS && compile_test) return UCL_COMPILE_ERROR; + if (build_status != CL_SUCCESS || log!=NULL) { size_t ms; CL_SAFE_CALL(clGetProgramBuildInfo(_program,_device,CL_PROGRAM_BUILD_LOG, diff --git a/lib/gpu/lal_device.cpp b/lib/gpu/lal_device.cpp index af53572590..cbf3f5f885 100644 --- a/lib/gpu/lal_device.cpp +++ b/lib/gpu/lal_device.cpp @@ -26,6 +26,22 @@ #if defined(USE_OPENCL) #include "device_cl.h" +const char *ocl_prefetch_test = +" #if (NBOR_PREFETCH == 1) \n"\ +" inline void ucl_prefetch(const __global int *p) { prefetch(p, 1); } \n"\ +" #else \n"\ +" enum LSC_LDCC {LSC_LDCC_DEFAULT, LSC_LDCC_L1UC_L3UC, LSC_LDCC_L1UC_L3C, \n"\ +" LSC_LDCC_L1C_L3UC, LSC_LDCC_L1C_L3C, LSC_LDCC_L1S_L3UC, \n"\ +" LSC_LDCC_L1S_L3C, LSC_LDCC_L1IAR_L3C, }; \n"\ +" void __builtin_IB_lsc_prefetch_global_uint(const __global uint *, int, \n"\ +" enum LSC_LDCC); \n"\ +" inline void ucl_prefetch(const __global int *p) { \n"\ +" __builtin_IB_lsc_prefetch_global_uint((const __global uint *)p, 0, \n"\ +" LSC_LDCC_L1C_L3UC); \n"\ +" } \n"\ +" #endif \n"\ +" __kernel void ptest(__global int *i) { ucl_prefetch(i); i[0]++; } \n"; + #ifdef LAL_OCL_EXTRA_ARGS #define LAL_DM_STRINGIFY(x) #x #define LAL_PRE_STRINGIFY(x) LAL_DM_STRINGIFY(x) @@ -396,9 +412,31 @@ int DeviceT::set_ocl_params(std::string s_config, const std::string &extra_args) params[4]="0"; #endif } + + // Test OCL JIT to make sure any prefetch options are supported #ifdef LAL_DISABLE_PREFETCH params[18]="0"; #endif + _nbor_prefetch=-1; + if (params[18]=="2") { + _nbor_prefetch=2; + UCL_Program ptest(*gpu); + std::string ptest_args=_ocl_compile_string+" -DNBOR_PREFETCH="+params[18]; + int success=ptest.load_string(ocl_prefetch_test,ptest_args.c_str(), + nullptr,nullptr,1); + if (success!=UCL_SUCCESS) params[18]="1"; + } + if (params[18]=="1") { + _nbor_prefetch=1; + UCL_Program ptest(*gpu); + std::string ptest_args=_ocl_compile_string+" -DNBOR_PREFETCH="+params[18]; + int success=ptest.load_string(ocl_prefetch_test,ptest_args.c_str(), + nullptr,nullptr,1); + if (success!=UCL_SUCCESS) params[18]="0"; + } + if (_nbor_prefetch<0) params[18]="0"; + if (params[18]=="0") _nbor_prefetch=0; + if (params[4]!="0") _ocl_compile_string+="-cl-fast-relaxed-math "; _ocl_compile_string+=std::string(OCL_INT_TYPE)+" "+ std::string(OCL_PRECISION_COMPILE); @@ -844,6 +882,10 @@ void DeviceT::output_times(UCL_Timer &time_pair, Answer &ans, fprintf(screen,"Average split: %.4f.\n",avg_split); fprintf(screen,"Lanes / atom: %d.\n",threads_per_atom); fprintf(screen,"Vector width: %d.\n", simd_size()); + fprintf(screen,"Prefetch mode: "); + if (_nbor_prefetch==2) fprintf(screen,"Intrinsics.\n"); + else if (_nbor_prefetch==1) fprintf(screen,"API.\n"); + else fprintf(screen,"None.\n"); fprintf(screen,"Max Mem / Proc: %.2f MB.\n",max_mb); if (nbor.gpu_nbor()==2) fprintf(screen,"CPU Neighbor: %.4f s.\n",times[8]/_replica_size); diff --git a/lib/gpu/lal_device.h b/lib/gpu/lal_device.h index 3b27223007..ba693e551a 100644 --- a/lib/gpu/lal_device.h +++ b/lib/gpu/lal_device.h @@ -346,6 +346,7 @@ class Device { int _block_pair, _block_bio_pair, _block_ellipse; int _pppm_block, _block_nbor_build, _block_cell_2d, _block_cell_id; int _max_shared_types, _max_bio_shared_types, _pppm_max_spline; + int _nbor_prefetch; UCL_Program *dev_program; UCL_Kernel k_zero, k_info; From 4b434c9a03fad0f7b5ac7112796cfe43694f4c0b Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 8 Mar 2023 18:40:29 -0500 Subject: [PATCH 40/44] remove ifdefs --- src/neighbor.cpp | 20 +++++++------------- src/neighbor.h | 7 +++---- 2 files changed, 10 insertions(+), 17 deletions(-) diff --git a/src/neighbor.cpp b/src/neighbor.cpp index 90e0a81fd0..3228f29fd9 100644 --- a/src/neighbor.cpp +++ b/src/neighbor.cpp @@ -216,6 +216,10 @@ pairclass(nullptr), pairnames(nullptr), pairmasks(nullptr) // Kokkos setting copymode = 0; + + // GPU setting + + overlap_topo = 0; } /* ---------------------------------------------------------------------- */ @@ -291,12 +295,9 @@ Neighbor::~Neighbor() void Neighbor::init() { - #ifdef LMP_GPU - overlap_topo = 0; - #endif - int i,j,n; + overlap_topo = 0; ncalls = ndanger = 0; dimension = domain->dimension; triclinic = domain->triclinic; @@ -2437,14 +2438,9 @@ void Neighbor::build(int topoflag) } // build topology lists for bonds/angles/etc + // skip if GPU package styles will call it explicitly to overlap with GPU computation. - #ifdef LMP_GPU - if (overlap_topo == 0) { - if ((atom->molecular != Atom::ATOMIC) && topoflag) build_topology(); - } - #else - if ((atom->molecular != Atom::ATOMIC) && topoflag) build_topology(); - #endif + if ((atom->molecular != Atom::ATOMIC) && topoflag && !overlap_topo) build_topology(); } /* ---------------------------------------------------------------------- @@ -2831,12 +2827,10 @@ int Neighbor::exclude_setting() If nonzero, call build_topology from GPU styles instead to overlap comp ------------------------------------------------------------------------- */ -#ifdef LMP_GPU void Neighbor::set_overlap_topo(int s) { overlap_topo = s; } -#endif /* ---------------------------------------------------------------------- check if any of the old requested neighbor lists are full diff --git a/src/neighbor.h b/src/neighbor.h index dd638880c7..9c51361aa8 100644 --- a/src/neighbor.h +++ b/src/neighbor.h @@ -155,11 +155,10 @@ class Neighbor : protected Pointers { void exclusion_group_group_delete(int, int); // rm a group-group exclusion int exclude_setting(); // return exclude value to accelerator pkg - // Option to call build_topology from gpu styles instead for overlapped comp - #ifdef LMP_GPU + // Option to call build_topology (e.g. from gpu styles instead for overlapped computation) + + int overlap_topo; // 0 for default/old non-overlap mode void set_overlap_topo(int); - int overlap_topo; // 0 for default/old non-overlap mode - #endif // find a neighbor list based on requestor NeighList *find_list(void *, const int id = 0) const; From 0088607bc71dc140374c77282b15d4d97d730f4c Mon Sep 17 00:00:00 2001 From: Evangelos Voyiatzis Date: Thu, 9 Mar 2023 08:31:44 +0200 Subject: [PATCH 41/44] Include method declaration in pair_nm_cut_coul_cut.h --- src/EXTRA-PAIR/pair_nm_cut_coul_cut.h | 1 + 1 file changed, 1 insertion(+) diff --git a/src/EXTRA-PAIR/pair_nm_cut_coul_cut.h b/src/EXTRA-PAIR/pair_nm_cut_coul_cut.h index ff51920c63..f2254f7fd3 100644 --- a/src/EXTRA-PAIR/pair_nm_cut_coul_cut.h +++ b/src/EXTRA-PAIR/pair_nm_cut_coul_cut.h @@ -41,6 +41,7 @@ class PairNMCutCoulCut : public Pair { void write_data(FILE *) override; void write_data_all(FILE *) override; double single(int, int, int, int, double, double, double, double &) override; + void born_matrix(int, int, int, int, double, double, double, double &, double &) override; void *extract(const char *, int &) override; protected: From 7da2f62bf6b3285bd0acfe04999b1bcf0fdc11f2 Mon Sep 17 00:00:00 2001 From: Evangelos Voyiatzis Date: Thu, 9 Mar 2023 08:33:57 +0200 Subject: [PATCH 42/44] Implement born_matrix in pair_nm_cut_coul_cut.cpp --- src/EXTRA-PAIR/pair_nm_cut_coul_cut.cpp | 33 +++++++++++++++++++++++++ 1 file changed, 33 insertions(+) diff --git a/src/EXTRA-PAIR/pair_nm_cut_coul_cut.cpp b/src/EXTRA-PAIR/pair_nm_cut_coul_cut.cpp index adc6d5a058..531f0e615f 100644 --- a/src/EXTRA-PAIR/pair_nm_cut_coul_cut.cpp +++ b/src/EXTRA-PAIR/pair_nm_cut_coul_cut.cpp @@ -37,6 +37,7 @@ using namespace MathConst; PairNMCutCoulCut::PairNMCutCoulCut(LAMMPS *lmp) : Pair(lmp) { + born_matrix_enable = 1; writedata = 1; } @@ -481,6 +482,38 @@ double PairNMCutCoulCut::single(int i, int j, int itype, int jtype, /* ---------------------------------------------------------------------- */ +void PairNMCutCoulCut::born_matrix(int i, int j, int itype, int jtype, double rsq, + double factor_coul, double factor_lj, double &dupair, + double &du2pair) +{ + double r, rinv, r2inv, r3inv; + double du_lj, du2_lj, du_coul, du2_coul; + + double *q = atom->q; + double qqrd2e = force->qqrd2e; + + r2inv = 1.0 / rsq; + rinv = sqrt(r2inv); + r3inv = r2inv * rinv; + r = sqrt(rsq); + + double prefactor = e0nm[itype][jtype]*nm[itype][jtype]; + + du_lj = prefactor * + (r0m[itype][jtype]/pow(r,mm[itype][jtype]) - r0n[itype][jtype]/pow(r,nn[itype][jtype])) / r; + du2_lj = prefactor * + (r0n[itype][jtype]*(nn[itype][jtype] + 1.0) / pow(r,nn[itype][jtype]) - + r0m[itype][jtype]*(mm[itype][jtype] + 1.0) / pow(r,mm[itype][jtype])) / rsq; + + du_coul = -qqrd2e * q[i] * q[j] * r2inv; + du2_coul = 2.0 * qqrd2e * q[i] * q[j] * r3inv; + + dupair = factor_lj * du_lj + factor_coul * du_coul; + du2pair = factor_lj * du2_lj + factor_coul * du2_coul; +} + +/* ---------------------------------------------------------------------- */ + void *PairNMCutCoulCut::extract(const char *str, int &dim) { dim = 2; From 544a4e3d7f2582b4a44020657bbfb686d06db71b Mon Sep 17 00:00:00 2001 From: Evangelos Voyiatzis Date: Thu, 9 Mar 2023 10:03:57 +0200 Subject: [PATCH 43/44] Include method declaration in pair_lj_cut_coul_cut.h --- src/pair_lj_cut_coul_cut.h | 1 + 1 file changed, 1 insertion(+) diff --git a/src/pair_lj_cut_coul_cut.h b/src/pair_lj_cut_coul_cut.h index b4e1bfb5c9..fdf54d9340 100644 --- a/src/pair_lj_cut_coul_cut.h +++ b/src/pair_lj_cut_coul_cut.h @@ -40,6 +40,7 @@ class PairLJCutCoulCut : public Pair { void write_data(FILE *) override; void write_data_all(FILE *) override; double single(int, int, int, int, double, double, double, double &) override; + void born_matrix(int, int, int, int, double, double, double, double &, double &) override; void *extract(const char *, int &) override; protected: From d5f6c7e0be742ad19d34cf4e0e8754d029e5197c Mon Sep 17 00:00:00 2001 From: Evangelos Voyiatzis Date: Thu, 9 Mar 2023 10:06:04 +0200 Subject: [PATCH 44/44] Implement born_matrix in pair_lj_cut_coul_cut.cpp --- src/pair_lj_cut_coul_cut.cpp | 30 ++++++++++++++++++++++++++++++ 1 file changed, 30 insertions(+) diff --git a/src/pair_lj_cut_coul_cut.cpp b/src/pair_lj_cut_coul_cut.cpp index bc5f5ed93e..5438e82377 100644 --- a/src/pair_lj_cut_coul_cut.cpp +++ b/src/pair_lj_cut_coul_cut.cpp @@ -32,6 +32,7 @@ using namespace MathConst; PairLJCutCoulCut::PairLJCutCoulCut(LAMMPS *lmp) : Pair(lmp) { + born_matrix_enable = 1; writedata = 1; } @@ -460,6 +461,35 @@ double PairLJCutCoulCut::single(int i, int j, int itype, int jtype, double rsq, /* ---------------------------------------------------------------------- */ +void PairLJCutCoulCut::born_matrix(int i, int j, int itype, int jtype, double rsq, + double factor_coul, double factor_lj, double &dupair, + double &du2pair) +{ + double rinv, r2inv, r3inv, r6inv, du, du2; + double du_lj, du2_lj, du_coul, du2_coul; + + double *q = atom->q; + double qqrd2e = force->qqrd2e; + + r2inv = 1.0 / rsq; + rinv = sqrt(r2inv); + r3inv = r2inv * rinv; + r6inv = r2inv * r2inv * r2inv; + + // Reminder: lj1 = 48*e*s^12, lj2 = 24*e*s^6 + + du_lj = r6inv * rinv * (lj2[itype][jtype] - lj1[itype][jtype] * r6inv); + du2_lj = r6inv * r2inv * (13 * lj1[itype][jtype] * r6inv - 7 * lj2[itype][jtype]); + + du_coul = -qqrd2e * q[i] * q[j] * r2inv; + du2_coul = 2.0 * qqrd2e * q[i] * q[j] * r3inv; + + dupair = factor_lj * du_lj + factor_coul * du_coul; + du2pair = factor_lj * du2_lj + factor_coul * du2_coul; +} + +/* ---------------------------------------------------------------------- */ + void *PairLJCutCoulCut::extract(const char *str, int &dim) { dim = 2;