From 8b031ab609336956d59aaa8ff2b54ffac7a7d009 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Thu, 27 Jun 2013 14:21:12 +0000 Subject: [PATCH 01/38] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10099 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- lib/meam/Makefile.gfortran | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/lib/meam/Makefile.gfortran b/lib/meam/Makefile.gfortran index a1a829ef75..fe7de2200d 100644 --- a/lib/meam/Makefile.gfortran +++ b/lib/meam/Makefile.gfortran @@ -11,7 +11,7 @@ SHELL = /bin/sh # which file will be copied to Makefile.lammps -EXTRAMAKE = Makefile.lammps.installed +EXTRAMAKE = Makefile.lammps.gfortran # ------ FILES ------ From 33e5f0e99ad0484347304c502d928ef4bd87ea44 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Thu, 27 Jun 2013 19:43:07 +0000 Subject: [PATCH 02/38] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10100 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- doc/Section_howto.html | 11 +++++++++++ doc/Section_howto.txt | 11 +++++++++++ doc/thermo_style.html | 8 ++++---- doc/thermo_style.txt | 8 ++++---- 4 files changed, 30 insertions(+), 8 deletions(-) diff --git a/doc/Section_howto.html b/doc/Section_howto.html index 7d8677f8e2..3b63c4fa43 100644 --- a/doc/Section_howto.html +++ b/doc/Section_howto.html @@ -1359,6 +1359,17 @@ output. In each case, the compute, fix, or variable must generate global values for input to the thermo_style custom command.

+

Note that thermodynamic output values can be "extensive" or +"intensive". The former scale with the number of atoms in the system +(e.g. total energy), the latter do not (e.g. temperature). The +setting for thermo_modify norm determines whether +extensive quantities are normalized or not. Computes and fixes +produce either extensive or intensive values; see their individual doc +pages for details. Equal-style variables produce only +intensive values; you can include a division by "natoms" in the +formula if desired, to make an extensive calculation produce an +intensive result. +

Dump file output

Dump file output is specified by the dump and diff --git a/doc/Section_howto.txt b/doc/Section_howto.txt index f8254f90b9..49ad45fbda 100644 --- a/doc/Section_howto.txt +++ b/doc/Section_howto.txt @@ -1348,6 +1348,17 @@ output. In each case, the compute, fix, or variable must generate global values for input to the "thermo_style custom"_dump.html command. +Note that thermodynamic output values can be "extensive" or +"intensive". The former scale with the number of atoms in the system +(e.g. total energy), the latter do not (e.g. temperature). The +setting for "thermo_modify norm"_thermo_modify.html determines whether +extensive quantities are normalized or not. Computes and fixes +produce either extensive or intensive values; see their individual doc +pages for details. "Equal-style variables"_variable.html produce only +intensive values; you can include a division by "natoms" in the +formula if desired, to make an extensive calculation produce an +intensive result. + Dump file output :h5,link(dump) Dump file output is specified by the "dump"_dump.html and diff --git a/doc/thermo_style.html b/doc/thermo_style.html index 78bcc3038e..fe94a4d8d5 100644 --- a/doc/thermo_style.html +++ b/doc/thermo_style.html @@ -308,10 +308,10 @@ equal-style variables can be referenced. See the or they can invoke other computes, fixes, or variables when evaluated, so this is a very general means of creating thermodynamic output.

-

See Section_modify for information on how to add -new compute and fix styles to LAMMPS to calculate quantities that can -then be referenced with these keywords to generate thermodynamic -output. +

Note that equal-style variables are assumed to be "intensive" global +quantities, which are thus printed as-is, without normalization by +thermo_style custom. You can include a division by "natoms" in the +variable formula if this is not the case.

diff --git a/doc/thermo_style.txt b/doc/thermo_style.txt index 29acefe6ab..a4f06ed840 100644 --- a/doc/thermo_style.txt +++ b/doc/thermo_style.txt @@ -302,10 +302,10 @@ equal-style variables can be referenced. See the or they can invoke other computes, fixes, or variables when evaluated, so this is a very general means of creating thermodynamic output. -See "Section_modify"_Section_modify.html for information on how to add -new compute and fix styles to LAMMPS to calculate quantities that can -then be referenced with these keywords to generate thermodynamic -output. +Note that equal-style variables are assumed to be "intensive" global +quantities, which are thus printed as-is, without normalization by +thermo_style custom. You can include a division by "natoms" in the +variable formula if this is not the case. :line From e0211874ac3cdbc545fa0477085aee113b8a972b Mon Sep 17 00:00:00 2001 From: sjplimp Date: Thu, 27 Jun 2013 19:49:41 +0000 Subject: [PATCH 03/38] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10101 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- src/USER-MISC/pair_list.cpp | 3 +++ src/USER-MISC/pair_list.h | 38 +++++++++++++++++++++++++++++++++++++ src/atom.h | 6 ++++-- 3 files changed, 45 insertions(+), 2 deletions(-) diff --git a/src/USER-MISC/pair_list.cpp b/src/USER-MISC/pair_list.cpp index d1e2e93ce1..d23215a9b9 100644 --- a/src/USER-MISC/pair_list.cpp +++ b/src/USER-MISC/pair_list.cpp @@ -375,6 +375,9 @@ void PairList::init_style() if (atom->tag_enable == 0) error->all(FLERR,"Pair style list requires atom IDs"); + if (atom->map_style == 0) + error->all(FLERR,"Pair style list requires an atom map"); + if (offset_flag) { for (int n=0; n < npairs; ++n) { list_parm_t &par = params[n]; diff --git a/src/USER-MISC/pair_list.h b/src/USER-MISC/pair_list.h index 8869a52f52..9d199f5ba7 100644 --- a/src/USER-MISC/pair_list.h +++ b/src/USER-MISC/pair_list.h @@ -74,5 +74,43 @@ class PairList : public Pair { /* ERROR/WARNING messages: +E: Not all pairs processed in pair_style list + +Not all interacting pairs for which coefficients were found. This can be intentional +and then you need to set the 'nocheck' option. If not, it usually means that the +communication cutoff is too small. This can be ameliorated by either increasing +the cutoff in the pair_style command or the communication cutoff. + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Cannot open pair list file + +Self-explanatory. The file with the list of pairs cannot be open for reading. +Check the path and permissions. + +E: Incorrectly formatted ... + +Self-explanatory. The content of the pair list file does not match the documented +format. Please re-read the documentation and carefully compare it to your file. + +E: Unknown pair list potential style + +Self-explanatory. You requested a potential type that is not yet implemented or have a typo. + +E: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +E: Pair style list requires atom IDs + +Self-explanatory. The pairs in the list are identified via atom IDs, so they need to be present. + +E: Pair style list requires an atom map + +Self-explanatory. Atoms are looked up via an atom map. Create one using the atom_style map command. */ diff --git a/src/atom.h b/src/atom.h index 375417942f..4d617585ae 100644 --- a/src/atom.h +++ b/src/atom.h @@ -1,4 +1,4 @@ -/* ---------------------------------------------------------------------- +/* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator http://lammps.sandia.gov, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov @@ -185,10 +185,12 @@ class Atom : protected Pointers { // functions for global to local ID mapping // map lookup function inlined for efficiency + // return -1 if no map defined inline int map(int global) { if (map_style == 1) return map_array[global]; - else return map_find_hash(global); + else if (map_style == 2) return map_find_hash(global); + else return -1; }; void map_init(); From 0d6f0c69fd62079c1a653b5472e6e63d2619b59b Mon Sep 17 00:00:00 2001 From: sjplimp Date: Thu, 27 Jun 2013 19:57:07 +0000 Subject: [PATCH 04/38] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10102 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- doc/pair_sph_taitwater_morris.html | 2 +- doc/pair_sph_taitwater_morris.txt | 2 +- doc/pair_tersoff_zbl.html | 2 +- doc/pair_tersoff_zbl.txt | 2 +- doc/tad.html | 2 +- doc/tad.txt | 2 +- 6 files changed, 6 insertions(+), 6 deletions(-) diff --git a/doc/pair_sph_taitwater_morris.html b/doc/pair_sph_taitwater_morris.html index 4abffb4c53..4a2568ff79 100644 --- a/doc/pair_sph_taitwater_morris.html +++ b/doc/pair_sph_taitwater_morris.html @@ -78,6 +78,6 @@ LAMMPS section for more info. -

(Morris) Morris, Fox, Zhu, J Comp Physics, 136, 214–226 (1997). +

(Morris) Morris, Fox, Zhu, J Comp Physics, 136, 214-226 (1997).

diff --git a/doc/pair_sph_taitwater_morris.txt b/doc/pair_sph_taitwater_morris.txt index 8bedfd4991..e6c5a6bb20 100644 --- a/doc/pair_sph_taitwater_morris.txt +++ b/doc/pair_sph_taitwater_morris.txt @@ -74,6 +74,6 @@ LAMMPS"_Section_start.html#start_3 section for more info. :line :link(Morris) -[(Morris)] Morris, Fox, Zhu, J Comp Physics, 136, 214–226 (1997). +[(Morris)] Morris, Fox, Zhu, J Comp Physics, 136, 214-226 (1997). diff --git a/doc/pair_tersoff_zbl.html b/doc/pair_tersoff_zbl.html index 9aa63e8be0..50d4b0993d 100644 --- a/doc/pair_tersoff_zbl.html +++ b/doc/pair_tersoff_zbl.html @@ -157,7 +157,7 @@ using the Tersoff_2 mixing rules:

-

Values not shown are determined by the first atom type. Finally, the +

Values not shown are determined by the first atom type. Finally, the Tersoff_2 parameters R and S must be converted to the LAMMPS parameters R and D (R is different in both forms), using the following relations: R=(R'+S')/2 and D=(S'-R')/2, where the primes indicate the diff --git a/doc/pair_tersoff_zbl.txt b/doc/pair_tersoff_zbl.txt index 40d17db4c1..d39e713678 100644 --- a/doc/pair_tersoff_zbl.txt +++ b/doc/pair_tersoff_zbl.txt @@ -153,7 +153,7 @@ using the Tersoff_2 mixing rules: :c,image(Eqs/pair_tersoff_2.jpg) -Values not shown are determined by the first atom type. Finally, the +Values not shown are determined by the first atom type. Finally, the Tersoff_2 parameters R and S must be converted to the LAMMPS parameters R and D (R is different in both forms), using the following relations: R=(R'+S')/2 and D=(S'-R')/2, where the primes indicate the diff --git a/doc/tad.html b/doc/tad.html index 459bdb1c1d..97ce1745e4 100644 --- a/doc/tad.html +++ b/doc/tad.html @@ -308,7 +308,7 @@ dt/reset and fix deposit. -

(Voter) Sørensen and Voter, J Chem Phys, 112, 9599 (2000) +

(Voter) Sorensen and Voter, J Chem Phys, 112, 9599 (2000)

diff --git a/doc/tad.txt b/doc/tad.txt index e62e92a664..acc3355bf2 100644 --- a/doc/tad.txt +++ b/doc/tad.txt @@ -298,7 +298,7 @@ The option defaults are {min} = 0.1 0.1 40 50, {neb} = 0.01 100 100 :line :link(Voter) -[(Voter)] Sørensen and Voter, J Chem Phys, 112, 9599 (2000) +[(Voter)] Sorensen and Voter, J Chem Phys, 112, 9599 (2000) :link(Voter2) [(Voter2)] Voter, Montalenti, Germann, Annual Review of Materials From 2dbe3f80a2e886e4c28399bb726583a7dcf71533 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Thu, 27 Jun 2013 20:02:55 +0000 Subject: [PATCH 05/38] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10103 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- src/ASPHERE/pair_gayberne.cpp | 26 ++++----- src/ASPHERE/pair_line_lj.cpp | 8 +-- src/ASPHERE/pair_resquared.cpp | 20 +++---- src/ASPHERE/pair_tri_lj.cpp | 8 +-- src/BODY/compute_body_local.cpp | 2 +- src/BODY/pair_body.cpp | 8 +-- src/CLASS2/angle_class2.cpp | 22 +++---- src/CLASS2/bond_class2.cpp | 8 +-- src/CLASS2/dihedral_class2.cpp | 64 ++++++++++----------- src/CLASS2/improper_class2.cpp | 16 +++--- src/CLASS2/pair_lj_class2.cpp | 8 +-- src/CLASS2/pair_lj_class2_coul_cut.cpp | 12 ++-- src/CLASS2/pair_lj_class2_coul_long.cpp | 10 ++-- src/COLLOID/pair_colloid.cpp | 12 ++-- src/DIPOLE/pair_lj_cut_dipole_cut.cpp | 12 ++-- src/DIPOLE/pair_lj_long_dipole_long.cpp | 10 ++-- src/GPU/fix_gpu.cpp | 2 +- src/GRANULAR/pair_gran_hertz_history.cpp | 12 ++-- src/GRANULAR/pair_gran_hooke_history.cpp | 12 ++-- src/KSPACE/pair_born_coul_long.cpp | 16 +++--- src/KSPACE/pair_buck_coul_long.cpp | 12 ++-- src/KSPACE/pair_buck_long_coul_long.cpp | 12 ++-- src/KSPACE/pair_coul_long.cpp | 2 +- src/KSPACE/pair_lj_charmm_coul_long.cpp | 14 ++--- src/KSPACE/pair_lj_cut_coul_long.cpp | 10 ++-- src/KSPACE/pair_lj_cut_tip4p_long.cpp | 14 ++--- src/KSPACE/pair_lj_long_coul_long.cpp | 10 ++-- src/KSPACE/pair_lj_long_tip4p_long.cpp | 14 ++--- src/MANYBODY/fix_qeq_comb.cpp | 4 +- src/MANYBODY/pair_airebo.cpp | 6 +- src/MC/pair_dsmc.cpp | 16 +++--- src/MOLECULE/angle_charmm.cpp | 8 +-- src/MOLECULE/angle_cosine.cpp | 2 +- src/MOLECULE/angle_cosine_squared.cpp | 4 +- src/MOLECULE/angle_harmonic.cpp | 4 +- src/MOLECULE/angle_table.cpp | 2 +- src/MOLECULE/bond_fene.cpp | 8 +-- src/MOLECULE/bond_fene_expand.cpp | 10 ++-- src/MOLECULE/bond_harmonic.cpp | 4 +- src/MOLECULE/bond_morse.cpp | 6 +- src/MOLECULE/bond_nonlinear.cpp | 6 +- src/MOLECULE/bond_quartic.cpp | 10 ++-- src/MOLECULE/bond_table.cpp | 2 +- src/MOLECULE/dihedral_charmm.cpp | 8 +-- src/MOLECULE/dihedral_harmonic.cpp | 6 +- src/MOLECULE/dihedral_helix.cpp | 6 +- src/MOLECULE/dihedral_multi_harmonic.cpp | 10 ++-- src/MOLECULE/dihedral_opls.cpp | 8 +-- src/MOLECULE/improper_cvff.cpp | 6 +- src/MOLECULE/improper_harmonic.cpp | 4 +- src/MOLECULE/pair_hbond_dreiding_lj.cpp | 20 +++---- src/MOLECULE/pair_hbond_dreiding_morse.cpp | 14 ++--- src/MOLECULE/pair_lj_charmm_coul_charmm.cpp | 16 +++--- src/MOLECULE/pair_lj_cut_tip4p_cut.cpp | 20 +++---- src/PERI/pair_peri_pmb.cpp | 8 +-- src/REAX/pair_reax.cpp | 10 ++-- src/USER-AWPMD/pair_awpmd_cut.cpp | 10 ++-- src/USER-CG-CMM/angle_sdk.cpp | 8 +-- src/USER-CG-CMM/pair_cmm_common.cpp | 14 ++--- src/USER-CG-CMM/pair_lj_sdk.cpp | 8 +-- src/USER-CG-CMM/pair_lj_sdk_coul_long.cpp | 10 ++-- src/USER-EFF/pair_eff_cut.cpp | 22 +++---- src/USER-MISC/angle_cosine_shift.cpp | 4 +- src/USER-MISC/angle_cosine_shift_exp.cpp | 6 +- src/USER-MISC/angle_dipole.cpp | 4 +- src/USER-MISC/angle_fourier.cpp | 8 +-- src/USER-MISC/angle_fourier_simple.cpp | 6 +- src/USER-MISC/angle_quartic.cpp | 8 +-- src/USER-MISC/bond_harmonic_shift.cpp | 6 +- src/USER-MISC/bond_harmonic_shift_cut.cpp | 6 +- src/USER-MISC/dihedral_cosine_shift_exp.cpp | 6 +- src/USER-MISC/dihedral_fourier.cpp | 8 +-- src/USER-MISC/dihedral_nharmonic.cpp | 4 +- src/USER-MISC/dihedral_quadratic.cpp | 4 +- src/USER-MISC/dihedral_table.cpp | 2 +- src/USER-MISC/improper_cossq.cpp | 4 +- src/USER-MISC/improper_fourier.cpp | 10 ++-- src/USER-MISC/improper_ring.cpp | 4 +- src/USER-MISC/pair_coul_diel.cpp | 10 ++-- src/USER-MISC/pair_gauss_cut.cpp | 10 ++-- src/USER-MISC/pair_list.cpp | 18 +++--- src/USER-MISC/pair_lj_sf.cpp | 8 +-- src/USER-MISC/pair_lj_sf_dipole_sf.cpp | 12 ++-- src/USER-SPH/pair_sph_heatconduction.cpp | 4 +- src/USER-SPH/pair_sph_idealgas.cpp | 4 +- src/USER-SPH/pair_sph_lj.cpp | 4 +- src/USER-SPH/pair_sph_rhosum.cpp | 4 +- src/USER-SPH/pair_sph_taitwater.cpp | 8 +-- src/USER-SPH/pair_sph_taitwater_morris.cpp | 8 +-- src/atom.cpp | 4 +- src/balance.cpp | 6 +- src/fix_langevin.cpp | 2 +- src/fix_restrain.cpp | 18 +++--- src/force.cpp | 13 +++-- src/force.h | 4 +- src/lattice.cpp | 46 +++++++-------- src/pair_born.cpp | 12 ++-- src/pair_born_coul_wolf.cpp | 18 +++--- src/pair_buck.cpp | 10 ++-- src/pair_buck_coul_cut.cpp | 14 ++--- src/pair_coul_cut.cpp | 4 +- src/pair_coul_debye.cpp | 4 +- src/pair_coul_dsf.cpp | 4 +- src/pair_coul_wolf.cpp | 4 +- src/pair_dpd.cpp | 12 ++-- src/pair_dpd_tstat.cpp | 12 ++-- src/pair_lj96_cut.cpp | 2 +- src/pair_lj_cubic.cpp | 4 +- src/pair_lj_cut.cpp | 8 +-- src/pair_lj_cut_coul_cut.cpp | 12 ++-- src/pair_lj_cut_coul_debye.cpp | 6 +- src/pair_lj_cut_coul_dsf.cpp | 12 ++-- src/pair_lj_expand.cpp | 10 ++-- src/pair_lj_gromacs.cpp | 12 ++-- src/pair_lj_gromacs_coul_gromacs.cpp | 12 ++-- src/pair_lj_smooth.cpp | 12 ++-- src/pair_mie_cut.cpp | 12 ++-- src/pair_morse.cpp | 10 ++-- src/pair_soft.cpp | 6 +- src/pair_table.cpp | 4 +- src/pair_yukawa.cpp | 8 +-- 121 files changed, 588 insertions(+), 585 deletions(-) diff --git a/src/ASPHERE/pair_gayberne.cpp b/src/ASPHERE/pair_gayberne.cpp index 4aa0436109..4bc4cbc08c 100755 --- a/src/ASPHERE/pair_gayberne.cpp +++ b/src/ASPHERE/pair_gayberne.cpp @@ -256,10 +256,10 @@ void PairGayBerne::settings(int narg, char **arg) { if (narg != 4) error->all(FLERR,"Illegal pair_style command"); - gamma = force->numeric(arg[0]); - upsilon = force->numeric(arg[1])/2.0; - mu = force->numeric(arg[2]); - cut_global = force->numeric(arg[3]); + gamma = force->numeric(FLERR,arg[0]); + upsilon = force->numeric(FLERR,arg[1])/2.0; + mu = force->numeric(FLERR,arg[2]); + cut_global = force->numeric(FLERR,arg[3]); // reset cutoffs that have been explicitly set @@ -285,17 +285,17 @@ void PairGayBerne::coeff(int narg, char **arg) force->bounds(arg[0],atom->ntypes,ilo,ihi); force->bounds(arg[1],atom->ntypes,jlo,jhi); - double epsilon_one = force->numeric(arg[2]); - double sigma_one = force->numeric(arg[3]); - double eia_one = force->numeric(arg[4]); - double eib_one = force->numeric(arg[5]); - double eic_one = force->numeric(arg[6]); - double eja_one = force->numeric(arg[7]); - double ejb_one = force->numeric(arg[8]); - double ejc_one = force->numeric(arg[9]); + double epsilon_one = force->numeric(FLERR,arg[2]); + double sigma_one = force->numeric(FLERR,arg[3]); + double eia_one = force->numeric(FLERR,arg[4]); + double eib_one = force->numeric(FLERR,arg[5]); + double eic_one = force->numeric(FLERR,arg[6]); + double eja_one = force->numeric(FLERR,arg[7]); + double ejb_one = force->numeric(FLERR,arg[8]); + double ejc_one = force->numeric(FLERR,arg[9]); double cut_one = cut_global; - if (narg == 11) cut_one = force->numeric(arg[10]); + if (narg == 11) cut_one = force->numeric(FLERR,arg[10]); int count = 0; for (int i = ilo; i <= ihi; i++) { diff --git a/src/ASPHERE/pair_line_lj.cpp b/src/ASPHERE/pair_line_lj.cpp index 37f68d8c7f..27d63e5ddb 100644 --- a/src/ASPHERE/pair_line_lj.cpp +++ b/src/ASPHERE/pair_line_lj.cpp @@ -335,7 +335,7 @@ void PairLineLJ::settings(int narg, char **arg) { if (narg != 1) error->all(FLERR,"Illegal pair_style command"); - cut_global = force->numeric(arg[0]); + cut_global = force->numeric(FLERR,arg[0]); // reset cutoffs that have been explicitly set @@ -361,11 +361,11 @@ void PairLineLJ::coeff(int narg, char **arg) force->bounds(arg[0],atom->ntypes,ilo,ihi); force->bounds(arg[1],atom->ntypes,jlo,jhi); - double epsilon_one = force->numeric(arg[2]); - double sigma_one = force->numeric(arg[3]); + double epsilon_one = force->numeric(FLERR,arg[2]); + double sigma_one = force->numeric(FLERR,arg[3]); double cut_one = cut_global; - if (narg == 5) cut_one = force->numeric(arg[4]); + if (narg == 5) cut_one = force->numeric(FLERR,arg[4]); int count = 0; for (int i = ilo; i <= ihi; i++) { diff --git a/src/ASPHERE/pair_resquared.cpp b/src/ASPHERE/pair_resquared.cpp index 22881d35e5..2eb0a52820 100755 --- a/src/ASPHERE/pair_resquared.cpp +++ b/src/ASPHERE/pair_resquared.cpp @@ -246,7 +246,7 @@ void PairRESquared::settings(int narg, char **arg) { if (narg != 1) error->all(FLERR,"Illegal pair_style command"); - cut_global = force->numeric(arg[0]); + cut_global = force->numeric(FLERR,arg[0]); // reset cutoffs that have been explicitly set @@ -272,17 +272,17 @@ void PairRESquared::coeff(int narg, char **arg) force->bounds(arg[0],atom->ntypes,ilo,ihi); force->bounds(arg[1],atom->ntypes,jlo,jhi); - double epsilon_one = force->numeric(arg[2]); - double sigma_one = force->numeric(arg[3]); - double eia_one = force->numeric(arg[4]); - double eib_one = force->numeric(arg[5]); - double eic_one = force->numeric(arg[6]); - double eja_one = force->numeric(arg[7]); - double ejb_one = force->numeric(arg[8]); - double ejc_one = force->numeric(arg[9]); + double epsilon_one = force->numeric(FLERR,arg[2]); + double sigma_one = force->numeric(FLERR,arg[3]); + double eia_one = force->numeric(FLERR,arg[4]); + double eib_one = force->numeric(FLERR,arg[5]); + double eic_one = force->numeric(FLERR,arg[6]); + double eja_one = force->numeric(FLERR,arg[7]); + double ejb_one = force->numeric(FLERR,arg[8]); + double ejc_one = force->numeric(FLERR,arg[9]); double cut_one = cut_global; - if (narg == 11) cut_one = force->numeric(arg[10]); + if (narg == 11) cut_one = force->numeric(FLERR,arg[10]); int count = 0; for (int i = ilo; i <= ihi; i++) { diff --git a/src/ASPHERE/pair_tri_lj.cpp b/src/ASPHERE/pair_tri_lj.cpp index 55ef3c9c8b..9d7c3fef6f 100644 --- a/src/ASPHERE/pair_tri_lj.cpp +++ b/src/ASPHERE/pair_tri_lj.cpp @@ -419,7 +419,7 @@ void PairTriLJ::settings(int narg, char **arg) { if (narg != 1) error->all(FLERR,"Illegal pair_style command"); - cut_global = force->numeric(arg[0]); + cut_global = force->numeric(FLERR,arg[0]); // reset cutoffs that have been explicitly set @@ -445,11 +445,11 @@ void PairTriLJ::coeff(int narg, char **arg) force->bounds(arg[0],atom->ntypes,ilo,ihi); force->bounds(arg[1],atom->ntypes,jlo,jhi); - double epsilon_one = force->numeric(arg[2]); - double sigma_one = force->numeric(arg[3]); + double epsilon_one = force->numeric(FLERR,arg[2]); + double sigma_one = force->numeric(FLERR,arg[3]); double cut_one = cut_global; - if (narg == 5) cut_one = force->numeric(arg[4]); + if (narg == 5) cut_one = force->numeric(FLERR,arg[4]); int count = 0; for (int i = ilo; i <= ihi; i++) { diff --git a/src/BODY/compute_body_local.cpp b/src/BODY/compute_body_local.cpp index fef644a5ec..732b801d0f 100644 --- a/src/BODY/compute_body_local.cpp +++ b/src/BODY/compute_body_local.cpp @@ -50,7 +50,7 @@ ComputeBodyLocal::ComputeBodyLocal(LAMMPS *lmp, int narg, char **arg) : if (strcmp(arg[iarg],"type") == 0) which[nvalues++] = TYPE; else { which[nvalues] = INDEX; - index[nvalues] = force->inumeric(arg[iarg]) - 1; + index[nvalues] = force->inumeric(FLERR,arg[iarg]) - 1; nvalues++; } } diff --git a/src/BODY/pair_body.cpp b/src/BODY/pair_body.cpp index 5f9b4faeaa..494bc49243 100644 --- a/src/BODY/pair_body.cpp +++ b/src/BODY/pair_body.cpp @@ -365,7 +365,7 @@ void PairBody::settings(int narg, char **arg) { if (narg != 1) error->all(FLERR,"Illegal pair_style command"); - cut_global = force->numeric(arg[0]); + cut_global = force->numeric(FLERR,arg[0]); // reset cutoffs that have been explicitly set @@ -391,11 +391,11 @@ void PairBody::coeff(int narg, char **arg) force->bounds(arg[0],atom->ntypes,ilo,ihi); force->bounds(arg[1],atom->ntypes,jlo,jhi); - double epsilon_one = force->numeric(arg[2]); - double sigma_one = force->numeric(arg[3]); + double epsilon_one = force->numeric(FLERR,arg[2]); + double sigma_one = force->numeric(FLERR,arg[3]); double cut_one = cut_global; - if (narg == 5) cut_one = force->numeric(arg[4]); + if (narg == 5) cut_one = force->numeric(FLERR,arg[4]); int count = 0; for (int i = ilo; i <= ihi; i++) { diff --git a/src/CLASS2/angle_class2.cpp b/src/CLASS2/angle_class2.cpp index 7aabc352b6..2eabc20b38 100644 --- a/src/CLASS2/angle_class2.cpp +++ b/src/CLASS2/angle_class2.cpp @@ -278,9 +278,9 @@ void AngleClass2::coeff(int narg, char **arg) if (strcmp(arg[1],"bb") == 0) { if (narg != 5) error->all(FLERR,"Incorrect args for angle coefficients"); - double bb_k_one = force->numeric(arg[2]); - double bb_r1_one = force->numeric(arg[3]); - double bb_r2_one = force->numeric(arg[4]); + double bb_k_one = force->numeric(FLERR,arg[2]); + double bb_r1_one = force->numeric(FLERR,arg[3]); + double bb_r2_one = force->numeric(FLERR,arg[4]); for (int i = ilo; i <= ihi; i++) { bb_k[i] = bb_k_one; @@ -293,10 +293,10 @@ void AngleClass2::coeff(int narg, char **arg) } else if (strcmp(arg[1],"ba") == 0) { if (narg != 6) error->all(FLERR,"Incorrect args for angle coefficients"); - double ba_k1_one = force->numeric(arg[2]); - double ba_k2_one = force->numeric(arg[3]); - double ba_r1_one = force->numeric(arg[4]); - double ba_r2_one = force->numeric(arg[5]); + double ba_k1_one = force->numeric(FLERR,arg[2]); + double ba_k2_one = force->numeric(FLERR,arg[3]); + double ba_r1_one = force->numeric(FLERR,arg[4]); + double ba_r2_one = force->numeric(FLERR,arg[5]); for (int i = ilo; i <= ihi; i++) { ba_k1[i] = ba_k1_one; @@ -310,10 +310,10 @@ void AngleClass2::coeff(int narg, char **arg) } else { if (narg != 5) error->all(FLERR,"Incorrect args for angle coefficients"); - double theta0_one = force->numeric(arg[1]); - double k2_one = force->numeric(arg[2]); - double k3_one = force->numeric(arg[3]); - double k4_one = force->numeric(arg[4]); + double theta0_one = force->numeric(FLERR,arg[1]); + double k2_one = force->numeric(FLERR,arg[2]); + double k3_one = force->numeric(FLERR,arg[3]); + double k4_one = force->numeric(FLERR,arg[4]); // convert theta0 from degrees to radians diff --git a/src/CLASS2/bond_class2.cpp b/src/CLASS2/bond_class2.cpp index c0f75dfdf6..19b4916210 100644 --- a/src/CLASS2/bond_class2.cpp +++ b/src/CLASS2/bond_class2.cpp @@ -134,10 +134,10 @@ void BondClass2::coeff(int narg, char **arg) int ilo,ihi; force->bounds(arg[0],atom->nbondtypes,ilo,ihi); - double r0_one = force->numeric(arg[1]); - double k2_one = force->numeric(arg[2]); - double k3_one = force->numeric(arg[3]); - double k4_one = force->numeric(arg[4]); + double r0_one = force->numeric(FLERR,arg[1]); + double k2_one = force->numeric(FLERR,arg[2]); + double k3_one = force->numeric(FLERR,arg[3]); + double k4_one = force->numeric(FLERR,arg[4]); int count = 0; for (int i = ilo; i <= ihi; i++) { diff --git a/src/CLASS2/dihedral_class2.cpp b/src/CLASS2/dihedral_class2.cpp index 69200072de..dd273aa777 100644 --- a/src/CLASS2/dihedral_class2.cpp +++ b/src/CLASS2/dihedral_class2.cpp @@ -644,10 +644,10 @@ void DihedralClass2::coeff(int narg, char **arg) if (strcmp(arg[1],"mbt") == 0) { if (narg != 6) error->all(FLERR,"Incorrect args for dihedral coefficients"); - double f1_one = force->numeric(arg[2]); - double f2_one = force->numeric(arg[3]); - double f3_one = force->numeric(arg[4]); - double r0_one = force->numeric(arg[5]); + double f1_one = force->numeric(FLERR,arg[2]); + double f2_one = force->numeric(FLERR,arg[3]); + double f3_one = force->numeric(FLERR,arg[4]); + double r0_one = force->numeric(FLERR,arg[5]); for (int i = ilo; i <= ihi; i++) { mbt_f1[i] = f1_one; @@ -661,14 +661,14 @@ void DihedralClass2::coeff(int narg, char **arg) } else if (strcmp(arg[1],"ebt") == 0) { if (narg != 10) error->all(FLERR,"Incorrect args for dihedral coefficients"); - double f1_1_one = force->numeric(arg[2]); - double f2_1_one = force->numeric(arg[3]); - double f3_1_one = force->numeric(arg[4]); - double f1_2_one = force->numeric(arg[5]); - double f2_2_one = force->numeric(arg[6]); - double f3_2_one = force->numeric(arg[7]); - double r0_1_one = force->numeric(arg[8]); - double r0_2_one = force->numeric(arg[9]); + double f1_1_one = force->numeric(FLERR,arg[2]); + double f2_1_one = force->numeric(FLERR,arg[3]); + double f3_1_one = force->numeric(FLERR,arg[4]); + double f1_2_one = force->numeric(FLERR,arg[5]); + double f2_2_one = force->numeric(FLERR,arg[6]); + double f3_2_one = force->numeric(FLERR,arg[7]); + double r0_1_one = force->numeric(FLERR,arg[8]); + double r0_2_one = force->numeric(FLERR,arg[9]); for (int i = ilo; i <= ihi; i++) { ebt_f1_1[i] = f1_1_one; @@ -686,14 +686,14 @@ void DihedralClass2::coeff(int narg, char **arg) } else if (strcmp(arg[1],"at") == 0) { if (narg != 10) error->all(FLERR,"Incorrect args for dihedral coefficients"); - double f1_1_one = force->numeric(arg[2]); - double f2_1_one = force->numeric(arg[3]); - double f3_1_one = force->numeric(arg[4]); - double f1_2_one = force->numeric(arg[5]); - double f2_2_one = force->numeric(arg[6]); - double f3_2_one = force->numeric(arg[7]); - double theta0_1_one = force->numeric(arg[8]); - double theta0_2_one = force->numeric(arg[9]); + double f1_1_one = force->numeric(FLERR,arg[2]); + double f2_1_one = force->numeric(FLERR,arg[3]); + double f3_1_one = force->numeric(FLERR,arg[4]); + double f1_2_one = force->numeric(FLERR,arg[5]); + double f2_2_one = force->numeric(FLERR,arg[6]); + double f3_2_one = force->numeric(FLERR,arg[7]); + double theta0_1_one = force->numeric(FLERR,arg[8]); + double theta0_2_one = force->numeric(FLERR,arg[9]); // convert theta0's from degrees to radians @@ -713,9 +713,9 @@ void DihedralClass2::coeff(int narg, char **arg) } else if (strcmp(arg[1],"aat") == 0) { if (narg != 5) error->all(FLERR,"Incorrect args for dihedral coefficients"); - double k_one = force->numeric(arg[2]); - double theta0_1_one = force->numeric(arg[3]); - double theta0_2_one = force->numeric(arg[4]); + double k_one = force->numeric(FLERR,arg[2]); + double theta0_1_one = force->numeric(FLERR,arg[3]); + double theta0_2_one = force->numeric(FLERR,arg[4]); // convert theta0's from degrees to radians @@ -730,9 +730,9 @@ void DihedralClass2::coeff(int narg, char **arg) } else if (strcmp(arg[1],"bb13") == 0) { if (narg != 5) error->all(FLERR,"Incorrect args for dihedral coefficients"); - double k_one = force->numeric(arg[2]); - double r10_one = force->numeric(arg[3]); - double r30_one = force->numeric(arg[4]); + double k_one = force->numeric(FLERR,arg[2]); + double r10_one = force->numeric(FLERR,arg[3]); + double r30_one = force->numeric(FLERR,arg[4]); for (int i = ilo; i <= ihi; i++) { bb13t_k[i] = k_one; @@ -745,12 +745,12 @@ void DihedralClass2::coeff(int narg, char **arg) } else { if (narg != 7) error->all(FLERR,"Incorrect args for dihedral coefficients"); - double k1_one = force->numeric(arg[1]); - double phi1_one = force->numeric(arg[2]); - double k2_one = force->numeric(arg[3]); - double phi2_one = force->numeric(arg[4]); - double k3_one = force->numeric(arg[5]); - double phi3_one = force->numeric(arg[6]); + double k1_one = force->numeric(FLERR,arg[1]); + double phi1_one = force->numeric(FLERR,arg[2]); + double k2_one = force->numeric(FLERR,arg[3]); + double phi2_one = force->numeric(FLERR,arg[4]); + double k3_one = force->numeric(FLERR,arg[5]); + double phi3_one = force->numeric(FLERR,arg[6]); // convert phi's from degrees to radians diff --git a/src/CLASS2/improper_class2.cpp b/src/CLASS2/improper_class2.cpp index 4d06ba9333..6b6d503d44 100644 --- a/src/CLASS2/improper_class2.cpp +++ b/src/CLASS2/improper_class2.cpp @@ -532,12 +532,12 @@ void ImproperClass2::coeff(int narg, char **arg) if (strcmp(arg[1],"aa") == 0) { if (narg != 8) error->all(FLERR,"Incorrect args for improper coefficients"); - double k1_one = force->numeric(arg[2]); - double k2_one = force->numeric(arg[3]); - double k3_one = force->numeric(arg[4]); - double theta0_1_one = force->numeric(arg[5]); - double theta0_2_one = force->numeric(arg[6]); - double theta0_3_one = force->numeric(arg[7]); + double k1_one = force->numeric(FLERR,arg[2]); + double k2_one = force->numeric(FLERR,arg[3]); + double k3_one = force->numeric(FLERR,arg[4]); + double theta0_1_one = force->numeric(FLERR,arg[5]); + double theta0_2_one = force->numeric(FLERR,arg[6]); + double theta0_3_one = force->numeric(FLERR,arg[7]); // convert theta0's from degrees to radians @@ -555,8 +555,8 @@ void ImproperClass2::coeff(int narg, char **arg) } else { if (narg != 3) error->all(FLERR,"Incorrect args for improper coefficients"); - double k0_one = force->numeric(arg[1]); - double chi0_one = force->numeric(arg[2]); + double k0_one = force->numeric(FLERR,arg[1]); + double chi0_one = force->numeric(FLERR,arg[2]); // convert chi0 from degrees to radians diff --git a/src/CLASS2/pair_lj_class2.cpp b/src/CLASS2/pair_lj_class2.cpp index 7006450b28..da7dbb7941 100644 --- a/src/CLASS2/pair_lj_class2.cpp +++ b/src/CLASS2/pair_lj_class2.cpp @@ -162,7 +162,7 @@ void PairLJClass2::settings(int narg, char **arg) { if (narg != 1) error->all(FLERR,"Illegal pair_style command"); - cut_global = force->numeric(arg[0]); + cut_global = force->numeric(FLERR,arg[0]); // reset cutoffs that have been explicitly set @@ -187,11 +187,11 @@ void PairLJClass2::coeff(int narg, char **arg) force->bounds(arg[0],atom->ntypes,ilo,ihi); force->bounds(arg[1],atom->ntypes,jlo,jhi); - double epsilon_one = force->numeric(arg[2]); - double sigma_one = force->numeric(arg[3]); + double epsilon_one = force->numeric(FLERR,arg[2]); + double sigma_one = force->numeric(FLERR,arg[3]); double cut_one = cut_global; - if (narg == 5) cut_one = force->numeric(arg[4]); + if (narg == 5) cut_one = force->numeric(FLERR,arg[4]); int count = 0; for (int i = ilo; i <= ihi; i++) { diff --git a/src/CLASS2/pair_lj_class2_coul_cut.cpp b/src/CLASS2/pair_lj_class2_coul_cut.cpp index 1b193bccae..76b7188758 100644 --- a/src/CLASS2/pair_lj_class2_coul_cut.cpp +++ b/src/CLASS2/pair_lj_class2_coul_cut.cpp @@ -188,9 +188,9 @@ void PairLJClass2CoulCut::settings(int narg, char **arg) { if (narg < 1 || narg > 2) error->all(FLERR,"Illegal pair_style command"); - cut_lj_global = force->numeric(arg[0]); + cut_lj_global = force->numeric(FLERR,arg[0]); if (narg == 1) cut_coul_global = cut_lj_global; - else cut_coul_global = force->numeric(arg[1]); + else cut_coul_global = force->numeric(FLERR,arg[1]); // reset cutoffs that have been explicitly set @@ -218,13 +218,13 @@ void PairLJClass2CoulCut::coeff(int narg, char **arg) force->bounds(arg[0],atom->ntypes,ilo,ihi); force->bounds(arg[1],atom->ntypes,jlo,jhi); - double epsilon_one = force->numeric(arg[2]); - double sigma_one = force->numeric(arg[3]); + double epsilon_one = force->numeric(FLERR,arg[2]); + double sigma_one = force->numeric(FLERR,arg[3]); double cut_lj_one = cut_lj_global; double cut_coul_one = cut_coul_global; - if (narg >= 5) cut_coul_one = cut_lj_one = force->numeric(arg[4]); - if (narg == 6) cut_coul_one = force->numeric(arg[5]); + if (narg >= 5) cut_coul_one = cut_lj_one = force->numeric(FLERR,arg[4]); + if (narg == 6) cut_coul_one = force->numeric(FLERR,arg[5]); int count = 0; for (int i = ilo; i <= ihi; i++) { diff --git a/src/CLASS2/pair_lj_class2_coul_long.cpp b/src/CLASS2/pair_lj_class2_coul_long.cpp index ba24fe1864..914a7d2c74 100644 --- a/src/CLASS2/pair_lj_class2_coul_long.cpp +++ b/src/CLASS2/pair_lj_class2_coul_long.cpp @@ -228,9 +228,9 @@ void PairLJClass2CoulLong::settings(int narg, char **arg) { if (narg < 1 || narg > 2) error->all(FLERR,"Illegal pair_style command"); - cut_lj_global = force->numeric(arg[0]); + cut_lj_global = force->numeric(FLERR,arg[0]); if (narg == 1) cut_coul = cut_lj_global; - else cut_coul = force->numeric(arg[1]); + else cut_coul = force->numeric(FLERR,arg[1]); // reset cutoffs that have been explicitly set @@ -256,11 +256,11 @@ void PairLJClass2CoulLong::coeff(int narg, char **arg) force->bounds(arg[0],atom->ntypes,ilo,ihi); force->bounds(arg[1],atom->ntypes,jlo,jhi); - double epsilon_one = force->numeric(arg[2]); - double sigma_one = force->numeric(arg[3]); + double epsilon_one = force->numeric(FLERR,arg[2]); + double sigma_one = force->numeric(FLERR,arg[3]); double cut_lj_one = cut_lj_global; - if (narg == 5) cut_lj_one = force->numeric(arg[4]); + if (narg == 5) cut_lj_one = force->numeric(FLERR,arg[4]); int count = 0; for (int i = ilo; i <= ihi; i++) { diff --git a/src/COLLOID/pair_colloid.cpp b/src/COLLOID/pair_colloid.cpp index 5ec424d581..76bd5a5dfd 100644 --- a/src/COLLOID/pair_colloid.cpp +++ b/src/COLLOID/pair_colloid.cpp @@ -244,7 +244,7 @@ void PairColloid::settings(int narg, char **arg) { if (narg != 1) error->all(FLERR,"Illegal pair_style command"); - cut_global = force->numeric(arg[0]); + cut_global = force->numeric(FLERR,arg[0]); // reset cutoffs that have been explicitly set @@ -270,13 +270,13 @@ void PairColloid::coeff(int narg, char **arg) force->bounds(arg[0],atom->ntypes,ilo,ihi); force->bounds(arg[1],atom->ntypes,jlo,jhi); - double a12_one = force->numeric(arg[2]); - double sigma_one = force->numeric(arg[3]); - double d1_one = force->numeric(arg[4]); - double d2_one = force->numeric(arg[5]); + double a12_one = force->numeric(FLERR,arg[2]); + double sigma_one = force->numeric(FLERR,arg[3]); + double d1_one = force->numeric(FLERR,arg[4]); + double d2_one = force->numeric(FLERR,arg[5]); double cut_one = cut_global; - if (narg == 7) cut_one = force->numeric(arg[6]); + if (narg == 7) cut_one = force->numeric(FLERR,arg[6]); if (d1_one < 0.0 || d2_one < 0.0) error->all(FLERR,"Invalid d1 or d2 value for pair colloid coeff"); diff --git a/src/DIPOLE/pair_lj_cut_dipole_cut.cpp b/src/DIPOLE/pair_lj_cut_dipole_cut.cpp index 3ea3a0d353..b0c247b667 100755 --- a/src/DIPOLE/pair_lj_cut_dipole_cut.cpp +++ b/src/DIPOLE/pair_lj_cut_dipole_cut.cpp @@ -298,9 +298,9 @@ void PairLJCutDipoleCut::settings(int narg, char **arg) if (strcmp(update->unit_style,"electron") == 0) error->all(FLERR,"Cannot (yet) use 'electron' units with dipoles"); - cut_lj_global = force->numeric(arg[0]); + cut_lj_global = force->numeric(FLERR,arg[0]); if (narg == 1) cut_coul_global = cut_lj_global; - else cut_coul_global = force->numeric(arg[1]); + else cut_coul_global = force->numeric(FLERR,arg[1]); // reset cutoffs that have been explicitly set @@ -329,13 +329,13 @@ void PairLJCutDipoleCut::coeff(int narg, char **arg) force->bounds(arg[0],atom->ntypes,ilo,ihi); force->bounds(arg[1],atom->ntypes,jlo,jhi); - double epsilon_one = force->numeric(arg[2]); - double sigma_one = force->numeric(arg[3]); + double epsilon_one = force->numeric(FLERR,arg[2]); + double sigma_one = force->numeric(FLERR,arg[3]); double cut_lj_one = cut_lj_global; double cut_coul_one = cut_coul_global; - if (narg >= 5) cut_coul_one = cut_lj_one = force->numeric(arg[4]); - if (narg == 6) cut_coul_one = force->numeric(arg[5]); + if (narg >= 5) cut_coul_one = cut_lj_one = force->numeric(FLERR,arg[4]); + if (narg == 6) cut_coul_one = force->numeric(FLERR,arg[5]); int count = 0; for (int i = ilo; i <= ihi; i++) { diff --git a/src/DIPOLE/pair_lj_long_dipole_long.cpp b/src/DIPOLE/pair_lj_long_dipole_long.cpp index b06cc5e33d..cbac0f2767 100755 --- a/src/DIPOLE/pair_lj_long_dipole_long.cpp +++ b/src/DIPOLE/pair_lj_long_dipole_long.cpp @@ -98,10 +98,10 @@ void PairLJLongDipoleLong::settings(int narg, char **arg) error->all(FLERR,PAIR_MISSING); if (!((ewald_order^ewald_off)&(1<<3))) error->all(FLERR,PAIR_COUL_CUT); - cut_lj_global = force->numeric(*(arg++)); + cut_lj_global = force->numeric(FLERR,*(arg++)); if (narg == 4 && (ewald_order==74)) error->all(FLERR,PAIR_CUTOFF); - if (narg == 4) cut_coul = force->numeric(*(arg++)); + if (narg == 4) cut_coul = force->numeric(FLERR,*(arg++)); else cut_coul = cut_lj_global; if (allocated) { // reset explicit cuts @@ -201,11 +201,11 @@ void PairLJLongDipoleLong::coeff(int narg, char **arg) force->bounds(arg[0],atom->ntypes,ilo,ihi); force->bounds(arg[1],atom->ntypes,jlo,jhi); - double epsilon_one = force->numeric(arg[2]); - double sigma_one = force->numeric(arg[3]); + double epsilon_one = force->numeric(FLERR,arg[2]); + double sigma_one = force->numeric(FLERR,arg[3]); double cut_lj_one = cut_lj_global; - if (narg == 5) cut_lj_one = force->numeric(arg[4]); + if (narg == 5) cut_lj_one = force->numeric(FLERR,arg[4]); int count = 0; for (int i = ilo; i <= ihi; i++) { diff --git a/src/GPU/fix_gpu.cpp b/src/GPU/fix_gpu.cpp index 17f33a0b37..9707531d16 100644 --- a/src/GPU/fix_gpu.cpp +++ b/src/GPU/fix_gpu.cpp @@ -71,7 +71,7 @@ FixGPU::FixGPU(LAMMPS *lmp, int narg, char **arg) : first_gpu = atoi(arg[4]); last_gpu = atoi(arg[5]); - _particle_split = force->numeric(arg[6]); + _particle_split = force->numeric(FLERR,arg[6]); if (_particle_split==0 || _particle_split>1) error->all(FLERR,"Illegal fix GPU command"); diff --git a/src/GRANULAR/pair_gran_hertz_history.cpp b/src/GRANULAR/pair_gran_hertz_history.cpp index 719bbae98c..66f00be97f 100644 --- a/src/GRANULAR/pair_gran_hertz_history.cpp +++ b/src/GRANULAR/pair_gran_hertz_history.cpp @@ -274,16 +274,16 @@ void PairGranHertzHistory::settings(int narg, char **arg) { if (narg != 6) error->all(FLERR,"Illegal pair_style command"); - kn = force->numeric(arg[0]); + kn = force->numeric(FLERR,arg[0]); if (strcmp(arg[1],"NULL") == 0) kt = kn * 2.0/7.0; - else kt = force->numeric(arg[1]); + else kt = force->numeric(FLERR,arg[1]); - gamman = force->numeric(arg[2]); + gamman = force->numeric(FLERR,arg[2]); if (strcmp(arg[3],"NULL") == 0) gammat = 0.5 * gamman; - else gammat = force->numeric(arg[3]); + else gammat = force->numeric(FLERR,arg[3]); - xmu = force->numeric(arg[4]); - dampflag = force->inumeric(arg[5]); + xmu = force->numeric(FLERR,arg[4]); + dampflag = force->inumeric(FLERR,arg[5]); if (dampflag == 0) gammat = 0.0; if (kn < 0.0 || kt < 0.0 || gamman < 0.0 || gammat < 0.0 || diff --git a/src/GRANULAR/pair_gran_hooke_history.cpp b/src/GRANULAR/pair_gran_hooke_history.cpp index b68a2049e4..115d19f602 100644 --- a/src/GRANULAR/pair_gran_hooke_history.cpp +++ b/src/GRANULAR/pair_gran_hooke_history.cpp @@ -333,16 +333,16 @@ void PairGranHookeHistory::settings(int narg, char **arg) { if (narg != 6) error->all(FLERR,"Illegal pair_style command"); - kn = force->numeric(arg[0]); + kn = force->numeric(FLERR,arg[0]); if (strcmp(arg[1],"NULL") == 0) kt = kn * 2.0/7.0; - else kt = force->numeric(arg[1]); + else kt = force->numeric(FLERR,arg[1]); - gamman = force->numeric(arg[2]); + gamman = force->numeric(FLERR,arg[2]); if (strcmp(arg[3],"NULL") == 0) gammat = 0.5 * gamman; - else gammat = force->numeric(arg[3]); + else gammat = force->numeric(FLERR,arg[3]); - xmu = force->numeric(arg[4]); - dampflag = force->inumeric(arg[5]); + xmu = force->numeric(FLERR,arg[4]); + dampflag = force->inumeric(FLERR,arg[5]); if (dampflag == 0) gammat = 0.0; if (kn < 0.0 || kt < 0.0 || gamman < 0.0 || gammat < 0.0 || diff --git a/src/KSPACE/pair_born_coul_long.cpp b/src/KSPACE/pair_born_coul_long.cpp index 01db5ab53d..00df5ff6e9 100644 --- a/src/KSPACE/pair_born_coul_long.cpp +++ b/src/KSPACE/pair_born_coul_long.cpp @@ -240,9 +240,9 @@ void PairBornCoulLong::settings(int narg, char **arg) { if (narg < 1 || narg > 2) error->all(FLERR,"Illegal pair_style command"); - cut_lj_global = force->numeric(arg[0]); + cut_lj_global = force->numeric(FLERR,arg[0]); if (narg == 1) cut_coul = cut_lj_global; - else cut_coul = force->numeric(arg[1]); + else cut_coul = force->numeric(FLERR,arg[1]); // reset cutoffs that have been explicitly set @@ -267,15 +267,15 @@ void PairBornCoulLong::coeff(int narg, char **arg) force->bounds(arg[0],atom->ntypes,ilo,ihi); force->bounds(arg[1],atom->ntypes,jlo,jhi); - double a_one = force->numeric(arg[2]); - double rho_one = force->numeric(arg[3]); - double sigma_one = force->numeric(arg[4]); + double a_one = force->numeric(FLERR,arg[2]); + double rho_one = force->numeric(FLERR,arg[3]); + double sigma_one = force->numeric(FLERR,arg[4]); if (rho_one <= 0) error->all(FLERR,"Incorrect args for pair coefficients"); - double c_one = force->numeric(arg[5]); - double d_one = force->numeric(arg[6]); + double c_one = force->numeric(FLERR,arg[5]); + double d_one = force->numeric(FLERR,arg[6]); double cut_lj_one = cut_lj_global; - if (narg == 8) cut_lj_one = force->numeric(arg[7]); + if (narg == 8) cut_lj_one = force->numeric(FLERR,arg[7]); int count = 0; for (int i = ilo; i <= ihi; i++) { diff --git a/src/KSPACE/pair_buck_coul_long.cpp b/src/KSPACE/pair_buck_coul_long.cpp index 4ee47cabae..21721a3494 100644 --- a/src/KSPACE/pair_buck_coul_long.cpp +++ b/src/KSPACE/pair_buck_coul_long.cpp @@ -228,9 +228,9 @@ void PairBuckCoulLong::settings(int narg, char **arg) { if (narg < 1 || narg > 2) error->all(FLERR,"Illegal pair_style command"); - cut_lj_global = force->numeric(arg[0]); + cut_lj_global = force->numeric(FLERR,arg[0]); if (narg == 1) cut_coul = cut_lj_global; - else cut_coul = force->numeric(arg[1]); + else cut_coul = force->numeric(FLERR,arg[1]); // reset cutoffs that have been explicitly set @@ -256,13 +256,13 @@ void PairBuckCoulLong::coeff(int narg, char **arg) force->bounds(arg[0],atom->ntypes,ilo,ihi); force->bounds(arg[1],atom->ntypes,jlo,jhi); - double a_one = force->numeric(arg[2]); - double rho_one = force->numeric(arg[3]); + double a_one = force->numeric(FLERR,arg[2]); + double rho_one = force->numeric(FLERR,arg[3]); if (rho_one <= 0) error->all(FLERR,"Incorrect args for pair coefficients"); - double c_one = force->numeric(arg[4]); + double c_one = force->numeric(FLERR,arg[4]); double cut_lj_one = cut_lj_global; - if (narg == 6) cut_lj_one = force->numeric(arg[5]); + if (narg == 6) cut_lj_one = force->numeric(FLERR,arg[5]); int count = 0; for (int i = ilo; i <= ihi; i++) { diff --git a/src/KSPACE/pair_buck_long_coul_long.cpp b/src/KSPACE/pair_buck_long_coul_long.cpp index a40970fff5..3e185bf2e3 100644 --- a/src/KSPACE/pair_buck_long_coul_long.cpp +++ b/src/KSPACE/pair_buck_long_coul_long.cpp @@ -94,10 +94,10 @@ void PairBuckLongCoulLong::settings(int narg, char **arg) error->all(FLERR,"LJ6 off not supported in pair_style buck/long/coul/long"); if (!((ewald_order^ewald_off) & (1<<1))) error->all(FLERR,"Coulomb cut not supported in pair_style buck/long/coul/coul"); - cut_buck_global = force->numeric(*(arg++)); + cut_buck_global = force->numeric(FLERR,*(arg++)); if (narg == 4 && ((ewald_order & 0x42) == 0x42)) error->all(FLERR,"Only one cutoff allowed when requesting all long"); - if (narg == 4) cut_coul = force->numeric(*arg); + if (narg == 4) cut_coul = force->numeric(FLERR,*arg); else cut_coul = cut_buck_global; if (allocated) { @@ -199,12 +199,12 @@ void PairBuckLongCoulLong::coeff(int narg, char **arg) force->bounds(*(arg++),atom->ntypes,ilo,ihi); force->bounds(*(arg++),atom->ntypes,jlo,jhi); - double buck_a_one = force->numeric(*(arg++)); - double buck_rho_one = force->numeric(*(arg++)); - double buck_c_one = force->numeric(*(arg++)); + double buck_a_one = force->numeric(FLERR,*(arg++)); + double buck_rho_one = force->numeric(FLERR,*(arg++)); + double buck_c_one = force->numeric(FLERR,*(arg++)); double cut_buck_one = cut_buck_global; - if (narg == 6) cut_buck_one = force->numeric(*(arg++)); + if (narg == 6) cut_buck_one = force->numeric(FLERR,*(arg++)); int count = 0; for (int i = ilo; i <= ihi; i++) { diff --git a/src/KSPACE/pair_coul_long.cpp b/src/KSPACE/pair_coul_long.cpp index ff554c5323..c38977ef6a 100644 --- a/src/KSPACE/pair_coul_long.cpp +++ b/src/KSPACE/pair_coul_long.cpp @@ -199,7 +199,7 @@ void PairCoulLong::settings(int narg, char **arg) { if (narg != 1) error->all(FLERR,"Illegal pair_style command"); - cut_coul = force->numeric(arg[0]); + cut_coul = force->numeric(FLERR,arg[0]); } /* ---------------------------------------------------------------------- diff --git a/src/KSPACE/pair_lj_charmm_coul_long.cpp b/src/KSPACE/pair_lj_charmm_coul_long.cpp index 8170483ecf..3bf137fe78 100644 --- a/src/KSPACE/pair_lj_charmm_coul_long.cpp +++ b/src/KSPACE/pair_lj_charmm_coul_long.cpp @@ -654,10 +654,10 @@ void PairLJCharmmCoulLong::settings(int narg, char **arg) { if (narg != 2 && narg != 3) error->all(FLERR,"Illegal pair_style command"); - cut_lj_inner = force->numeric(arg[0]); - cut_lj = force->numeric(arg[1]); + cut_lj_inner = force->numeric(FLERR,arg[0]); + cut_lj = force->numeric(FLERR,arg[1]); if (narg == 2) cut_coul = cut_lj; - else cut_coul = force->numeric(arg[2]); + else cut_coul = force->numeric(FLERR,arg[2]); } /* ---------------------------------------------------------------------- @@ -673,13 +673,13 @@ void PairLJCharmmCoulLong::coeff(int narg, char **arg) force->bounds(arg[0],atom->ntypes,ilo,ihi); force->bounds(arg[1],atom->ntypes,jlo,jhi); - double epsilon_one = force->numeric(arg[2]); - double sigma_one = force->numeric(arg[3]); + double epsilon_one = force->numeric(FLERR,arg[2]); + double sigma_one = force->numeric(FLERR,arg[3]); double eps14_one = epsilon_one; double sigma14_one = sigma_one; if (narg == 6) { - eps14_one = force->numeric(arg[4]); - sigma14_one = force->numeric(arg[5]); + eps14_one = force->numeric(FLERR,arg[4]); + sigma14_one = force->numeric(FLERR,arg[5]); } int count = 0; diff --git a/src/KSPACE/pair_lj_cut_coul_long.cpp b/src/KSPACE/pair_lj_cut_coul_long.cpp index 97772aadd4..198f3da7ec 100644 --- a/src/KSPACE/pair_lj_cut_coul_long.cpp +++ b/src/KSPACE/pair_lj_cut_coul_long.cpp @@ -597,9 +597,9 @@ void PairLJCutCoulLong::settings(int narg, char **arg) { if (narg < 1 || narg > 2) error->all(FLERR,"Illegal pair_style command"); - cut_lj_global = force->numeric(arg[0]); + cut_lj_global = force->numeric(FLERR,arg[0]); if (narg == 1) cut_coul = cut_lj_global; - else cut_coul = force->numeric(arg[1]); + else cut_coul = force->numeric(FLERR,arg[1]); // reset cutoffs that have been explicitly set @@ -625,11 +625,11 @@ void PairLJCutCoulLong::coeff(int narg, char **arg) force->bounds(arg[0],atom->ntypes,ilo,ihi); force->bounds(arg[1],atom->ntypes,jlo,jhi); - double epsilon_one = force->numeric(arg[2]); - double sigma_one = force->numeric(arg[3]); + double epsilon_one = force->numeric(FLERR,arg[2]); + double sigma_one = force->numeric(FLERR,arg[3]); double cut_lj_one = cut_lj_global; - if (narg == 5) cut_lj_one = force->numeric(arg[4]); + if (narg == 5) cut_lj_one = force->numeric(FLERR,arg[4]); int count = 0; for (int i = ilo; i <= ihi; i++) { diff --git a/src/KSPACE/pair_lj_cut_tip4p_long.cpp b/src/KSPACE/pair_lj_cut_tip4p_long.cpp index 14164c812c..930e8c0723 100644 --- a/src/KSPACE/pair_lj_cut_tip4p_long.cpp +++ b/src/KSPACE/pair_lj_cut_tip4p_long.cpp @@ -422,15 +422,15 @@ void PairLJCutTIP4PLong::settings(int narg, char **arg) { if (narg < 6 || narg > 7) error->all(FLERR,"Illegal pair_style command"); - typeO = force->inumeric(arg[0]); - typeH = force->inumeric(arg[1]); - typeB = force->inumeric(arg[2]); - typeA = force->inumeric(arg[3]); - qdist = force->numeric(arg[4]); + typeO = force->inumeric(FLERR,arg[0]); + typeH = force->inumeric(FLERR,arg[1]); + typeB = force->inumeric(FLERR,arg[2]); + typeA = force->inumeric(FLERR,arg[3]); + qdist = force->numeric(FLERR,arg[4]); - cut_lj_global = force->numeric(arg[5]); + cut_lj_global = force->numeric(FLERR,arg[5]); if (narg == 6) cut_coul = cut_lj_global; - else cut_coul = force->numeric(arg[6]); + else cut_coul = force->numeric(FLERR,arg[6]); // reset cutoffs that have been explicitly set diff --git a/src/KSPACE/pair_lj_long_coul_long.cpp b/src/KSPACE/pair_lj_long_coul_long.cpp index fdf4f5ac09..96af73c172 100644 --- a/src/KSPACE/pair_lj_long_coul_long.cpp +++ b/src/KSPACE/pair_lj_long_coul_long.cpp @@ -92,10 +92,10 @@ void PairLJLongCoulLong::settings(int narg, char **arg) error->all(FLERR,"Cutoffs missing in pair_style lj/long/coul/long"); if (!((ewald_order^ewald_off) & (1<<1))) error->all(FLERR,"Coulomb cut not supported in pair_style lj/long/coul/long"); - cut_lj_global = force->numeric(*(arg++)); + cut_lj_global = force->numeric(FLERR,*(arg++)); if (narg == 4 && ((ewald_order & 0x42) == 0x42)) error->all(FLERR,"Only one cutoff allowed when requesting all long"); - if (narg == 4) cut_coul = force->numeric(*arg); + if (narg == 4) cut_coul = force->numeric(FLERR,*arg); else cut_coul = cut_lj_global; if (allocated) { @@ -195,11 +195,11 @@ void PairLJLongCoulLong::coeff(int narg, char **arg) force->bounds(arg[0],atom->ntypes,ilo,ihi); force->bounds(arg[1],atom->ntypes,jlo,jhi); - double epsilon_one = force->numeric(arg[2]); - double sigma_one = force->numeric(arg[3]); + double epsilon_one = force->numeric(FLERR,arg[2]); + double sigma_one = force->numeric(FLERR,arg[3]); double cut_lj_one = cut_lj_global; - if (narg == 5) cut_lj_one = force->numeric(arg[4]); + if (narg == 5) cut_lj_one = force->numeric(FLERR,arg[4]); int count = 0; for (int i = ilo; i <= ihi; i++) { diff --git a/src/KSPACE/pair_lj_long_tip4p_long.cpp b/src/KSPACE/pair_lj_long_tip4p_long.cpp index a0d55a0add..f2825c32b5 100755 --- a/src/KSPACE/pair_lj_long_tip4p_long.cpp +++ b/src/KSPACE/pair_lj_long_tip4p_long.cpp @@ -1391,16 +1391,16 @@ void PairLJLongTIP4PLong::settings(int narg, char **arg) if (!((ewald_order^ewald_off)&(1<<1))) error->all(FLERR, "Coulomb cut not supported in pair_style lj/long/tip4p/long"); - typeO = force->inumeric(arg[1]); - typeH = force->inumeric(arg[2]); - typeB = force->inumeric(arg[3]); - typeA = force->inumeric(arg[4]); - qdist = force->numeric(arg[5]); + typeO = force->inumeric(FLERR,arg[1]); + typeH = force->inumeric(FLERR,arg[2]); + typeB = force->inumeric(FLERR,arg[3]); + typeA = force->inumeric(FLERR,arg[4]); + qdist = force->numeric(FLERR,arg[5]); - cut_lj_global = force->numeric(arg[6]); + cut_lj_global = force->numeric(FLERR,arg[6]); if (narg == 8) cut_coul = cut_lj_global; - else cut_coul = force->numeric(arg[7]); + else cut_coul = force->numeric(FLERR,arg[7]); // reset cutoffs that have been explicitly set diff --git a/src/MANYBODY/fix_qeq_comb.cpp b/src/MANYBODY/fix_qeq_comb.cpp index 9920d3dce8..6f724a18f6 100644 --- a/src/MANYBODY/fix_qeq_comb.cpp +++ b/src/MANYBODY/fix_qeq_comb.cpp @@ -47,8 +47,8 @@ FixQEQComb::FixQEQComb(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) size_peratom_cols = 0; peratom_freq = 1; - nevery = force->inumeric(arg[3]); - precision = force->numeric(arg[4]); + nevery = force->inumeric(FLERR,arg[3]); + precision = force->numeric(FLERR,arg[4]); if (nevery <= 0 || precision <= 0.0) error->all(FLERR,"Illegal fix qeq/comb command"); diff --git a/src/MANYBODY/pair_airebo.cpp b/src/MANYBODY/pair_airebo.cpp index 6e1edb1ab5..28939dbeb3 100644 --- a/src/MANYBODY/pair_airebo.cpp +++ b/src/MANYBODY/pair_airebo.cpp @@ -138,12 +138,12 @@ void PairAIREBO::settings(int narg, char **arg) { if (narg != 1 && narg != 3) error->all(FLERR,"Illegal pair_style command"); - cutlj = force->numeric(arg[0]); + cutlj = force->numeric(FLERR,arg[0]); ljflag = torflag = 1; if (narg == 3) { - ljflag = force->inumeric(arg[1]); - torflag = force->inumeric(arg[2]); + ljflag = force->inumeric(FLERR,arg[1]); + torflag = force->inumeric(FLERR,arg[2]); } } diff --git a/src/MC/pair_dsmc.cpp b/src/MC/pair_dsmc.cpp index 15ff2135aa..444c49f25d 100644 --- a/src/MC/pair_dsmc.cpp +++ b/src/MC/pair_dsmc.cpp @@ -209,12 +209,12 @@ void PairDSMC::settings(int narg, char **arg) if (narg != 6) error->all(FLERR,"Illegal pair_style command"); cut_global = 0.0; - max_cell_size = force->numeric(arg[0]); - seed = force->inumeric(arg[1]); - weighting = force->numeric(arg[2]); - T_ref = force->numeric(arg[3]); - recompute_vsigmamax_stride = force->inumeric(arg[4]); - vsigmamax_samples = force->inumeric(arg[5]); + max_cell_size = force->numeric(FLERR,arg[0]); + seed = force->inumeric(FLERR,arg[1]); + weighting = force->numeric(FLERR,arg[2]); + T_ref = force->numeric(FLERR,arg[3]); + recompute_vsigmamax_stride = force->inumeric(FLERR,arg[4]); + vsigmamax_samples = force->inumeric(FLERR,arg[5]); // initialize Marsaglia RNG with processor-unique seed @@ -248,10 +248,10 @@ void PairDSMC::coeff(int narg, char **arg) force->bounds(arg[0],atom->ntypes,ilo,ihi); force->bounds(arg[1],atom->ntypes,jlo,jhi); - double sigma_one = force->numeric(arg[2]); + double sigma_one = force->numeric(FLERR,arg[2]); double cut_one = cut_global; - if (narg == 4) cut_one = force->numeric(arg[3]); + if (narg == 4) cut_one = force->numeric(FLERR,arg[3]); int count = 0; for (int i = ilo; i <= ihi; i++) { diff --git a/src/MOLECULE/angle_charmm.cpp b/src/MOLECULE/angle_charmm.cpp index 9717fcffa2..b6d2978ceb 100644 --- a/src/MOLECULE/angle_charmm.cpp +++ b/src/MOLECULE/angle_charmm.cpp @@ -198,10 +198,10 @@ void AngleCharmm::coeff(int narg, char **arg) int ilo,ihi; force->bounds(arg[0],atom->nangletypes,ilo,ihi); - double k_one = force->numeric(arg[1]); - double theta0_one = force->numeric(arg[2]); - double k_ub_one = force->numeric(arg[3]); - double r_ub_one = force->numeric(arg[4]); + double k_one = force->numeric(FLERR,arg[1]); + double theta0_one = force->numeric(FLERR,arg[2]); + double k_ub_one = force->numeric(FLERR,arg[3]); + double r_ub_one = force->numeric(FLERR,arg[4]); // convert theta0 from degrees to radians diff --git a/src/MOLECULE/angle_cosine.cpp b/src/MOLECULE/angle_cosine.cpp index 24eccb2a69..f43c7bc6e9 100644 --- a/src/MOLECULE/angle_cosine.cpp +++ b/src/MOLECULE/angle_cosine.cpp @@ -158,7 +158,7 @@ void AngleCosine::coeff(int narg, char **arg) int ilo,ihi; force->bounds(arg[0],atom->nangletypes,ilo,ihi); - double k_one = force->numeric(arg[1]); + double k_one = force->numeric(FLERR,arg[1]); int count = 0; for (int i = ilo; i <= ihi; i++) { diff --git a/src/MOLECULE/angle_cosine_squared.cpp b/src/MOLECULE/angle_cosine_squared.cpp index a198a2c498..578d641de3 100644 --- a/src/MOLECULE/angle_cosine_squared.cpp +++ b/src/MOLECULE/angle_cosine_squared.cpp @@ -170,8 +170,8 @@ void AngleCosineSquared::coeff(int narg, char **arg) int ilo,ihi; force->bounds(arg[0],atom->nangletypes,ilo,ihi); - double k_one = force->numeric(arg[1]); - double theta0_one = force->numeric(arg[2]); + double k_one = force->numeric(FLERR,arg[1]); + double theta0_one = force->numeric(FLERR,arg[2]); // convert theta0 from degrees to radians diff --git a/src/MOLECULE/angle_harmonic.cpp b/src/MOLECULE/angle_harmonic.cpp index c996c4e866..9bb7adbebc 100644 --- a/src/MOLECULE/angle_harmonic.cpp +++ b/src/MOLECULE/angle_harmonic.cpp @@ -170,8 +170,8 @@ void AngleHarmonic::coeff(int narg, char **arg) int ilo,ihi; force->bounds(arg[0],atom->nangletypes,ilo,ihi); - double k_one = force->numeric(arg[1]); - double theta0_one = force->numeric(arg[2]); + double k_one = force->numeric(FLERR,arg[1]); + double theta0_one = force->numeric(FLERR,arg[2]); // convert theta0 from degrees to radians diff --git a/src/MOLECULE/angle_table.cpp b/src/MOLECULE/angle_table.cpp index 96e0c37a02..ca8b6c3e73 100644 --- a/src/MOLECULE/angle_table.cpp +++ b/src/MOLECULE/angle_table.cpp @@ -187,7 +187,7 @@ void AngleTable::settings(int narg, char **arg) else if (strcmp(arg[0],"spline") == 0) tabstyle = SPLINE; else error->all(FLERR,"Unknown table style in angle style table"); - tablength = force->inumeric(arg[1]); + tablength = force->inumeric(FLERR,arg[1]); if (tablength < 2) error->all(FLERR,"Illegal number of angle table entries"); // delete old tables, since cannot just change settings diff --git a/src/MOLECULE/bond_fene.cpp b/src/MOLECULE/bond_fene.cpp index 4dc4f59708..8eca809d1b 100644 --- a/src/MOLECULE/bond_fene.cpp +++ b/src/MOLECULE/bond_fene.cpp @@ -155,10 +155,10 @@ void BondFENE::coeff(int narg, char **arg) int ilo,ihi; force->bounds(arg[0],atom->nbondtypes,ilo,ihi); - double k_one = force->numeric(arg[1]); - double r0_one = force->numeric(arg[2]); - double epsilon_one = force->numeric(arg[3]); - double sigma_one = force->numeric(arg[4]); + double k_one = force->numeric(FLERR,arg[1]); + double r0_one = force->numeric(FLERR,arg[2]); + double epsilon_one = force->numeric(FLERR,arg[3]); + double sigma_one = force->numeric(FLERR,arg[4]); int count = 0; for (int i = ilo; i <= ihi; i++) { diff --git a/src/MOLECULE/bond_fene_expand.cpp b/src/MOLECULE/bond_fene_expand.cpp index 4783e79876..214e632795 100644 --- a/src/MOLECULE/bond_fene_expand.cpp +++ b/src/MOLECULE/bond_fene_expand.cpp @@ -161,11 +161,11 @@ void BondFENEExpand::coeff(int narg, char **arg) int ilo,ihi; force->bounds(arg[0],atom->nbondtypes,ilo,ihi); - double k_one = force->numeric(arg[1]); - double r0_one = force->numeric(arg[2]); - double epsilon_one = force->numeric(arg[3]); - double sigma_one = force->numeric(arg[4]); - double shift_one = force->numeric(arg[5]); + double k_one = force->numeric(FLERR,arg[1]); + double r0_one = force->numeric(FLERR,arg[2]); + double epsilon_one = force->numeric(FLERR,arg[3]); + double sigma_one = force->numeric(FLERR,arg[4]); + double shift_one = force->numeric(FLERR,arg[5]); int count = 0; for (int i = ilo; i <= ihi; i++) { diff --git a/src/MOLECULE/bond_harmonic.cpp b/src/MOLECULE/bond_harmonic.cpp index 2eb85fa5d1..aeb50eb928 100644 --- a/src/MOLECULE/bond_harmonic.cpp +++ b/src/MOLECULE/bond_harmonic.cpp @@ -123,8 +123,8 @@ void BondHarmonic::coeff(int narg, char **arg) int ilo,ihi; force->bounds(arg[0],atom->nbondtypes,ilo,ihi); - double k_one = force->numeric(arg[1]); - double r0_one = force->numeric(arg[2]); + double k_one = force->numeric(FLERR,arg[1]); + double r0_one = force->numeric(FLERR,arg[2]); int count = 0; for (int i = ilo; i <= ihi; i++) { diff --git a/src/MOLECULE/bond_morse.cpp b/src/MOLECULE/bond_morse.cpp index 883f4f2f09..03af2dd1c6 100644 --- a/src/MOLECULE/bond_morse.cpp +++ b/src/MOLECULE/bond_morse.cpp @@ -128,9 +128,9 @@ void BondMorse::coeff(int narg, char **arg) int ilo,ihi; force->bounds(arg[0],atom->nbondtypes,ilo,ihi); - double d0_one = force->numeric(arg[1]); - double alpha_one = force->numeric(arg[2]); - double r0_one = force->numeric(arg[3]); + double d0_one = force->numeric(FLERR,arg[1]); + double alpha_one = force->numeric(FLERR,arg[2]); + double r0_one = force->numeric(FLERR,arg[3]); int count = 0; for (int i = ilo; i <= ihi; i++) { diff --git a/src/MOLECULE/bond_nonlinear.cpp b/src/MOLECULE/bond_nonlinear.cpp index a3f4520c8d..0ed5f0f4e8 100644 --- a/src/MOLECULE/bond_nonlinear.cpp +++ b/src/MOLECULE/bond_nonlinear.cpp @@ -125,9 +125,9 @@ void BondNonlinear::coeff(int narg, char **arg) int ilo,ihi; force->bounds(arg[0],atom->nbondtypes,ilo,ihi); - double epsilon_one = force->numeric(arg[1]); - double r0_one = force->numeric(arg[2]); - double lamda_one = force->numeric(arg[3]); + double epsilon_one = force->numeric(FLERR,arg[1]); + double r0_one = force->numeric(FLERR,arg[2]); + double lamda_one = force->numeric(FLERR,arg[3]); int count = 0; for (int i = ilo; i <= ihi; i++) { diff --git a/src/MOLECULE/bond_quartic.cpp b/src/MOLECULE/bond_quartic.cpp index e69ef5e6f2..d2f7a47b20 100755 --- a/src/MOLECULE/bond_quartic.cpp +++ b/src/MOLECULE/bond_quartic.cpp @@ -205,11 +205,11 @@ void BondQuartic::coeff(int narg, char **arg) int ilo,ihi; force->bounds(arg[0],atom->nbondtypes,ilo,ihi); - double k_one = force->numeric(arg[1]); - double b1_one = force->numeric(arg[2]); - double b2_one = force->numeric(arg[3]); - double rc_one = force->numeric(arg[4]); - double u0_one = force->numeric(arg[5]); + double k_one = force->numeric(FLERR,arg[1]); + double b1_one = force->numeric(FLERR,arg[2]); + double b2_one = force->numeric(FLERR,arg[3]); + double rc_one = force->numeric(FLERR,arg[4]); + double u0_one = force->numeric(FLERR,arg[5]); int count = 0; for (int i = ilo; i <= ihi; i++) { diff --git a/src/MOLECULE/bond_table.cpp b/src/MOLECULE/bond_table.cpp index 0a61969106..80b040254b 100644 --- a/src/MOLECULE/bond_table.cpp +++ b/src/MOLECULE/bond_table.cpp @@ -138,7 +138,7 @@ void BondTable::settings(int narg, char **arg) else if (strcmp(arg[0],"spline") == 0) tabstyle = SPLINE; else error->all(FLERR,"Unknown table style in bond style table"); - tablength = force->inumeric(arg[1]); + tablength = force->inumeric(FLERR,arg[1]); if (tablength < 2) error->all(FLERR,"Illegal number of bond table entries"); // delete old tables, since cannot just change settings diff --git a/src/MOLECULE/dihedral_charmm.cpp b/src/MOLECULE/dihedral_charmm.cpp index 6c07195939..97236e3320 100644 --- a/src/MOLECULE/dihedral_charmm.cpp +++ b/src/MOLECULE/dihedral_charmm.cpp @@ -331,10 +331,10 @@ void DihedralCharmm::coeff(int narg, char **arg) // arbitrary phase angle shift could be allowed, but would break // backwards compatibility and is probably not needed - double k_one = force->numeric(arg[1]); - int multiplicity_one = force->inumeric(arg[2]); - int shift_one = force->inumeric(arg[3]); - double weight_one = force->numeric(arg[4]); + double k_one = force->numeric(FLERR,arg[1]); + int multiplicity_one = force->inumeric(FLERR,arg[2]); + int shift_one = force->inumeric(FLERR,arg[3]); + double weight_one = force->numeric(FLERR,arg[4]); if (multiplicity_one < 0) error->all(FLERR,"Incorrect multiplicity arg for dihedral coefficients"); diff --git a/src/MOLECULE/dihedral_harmonic.cpp b/src/MOLECULE/dihedral_harmonic.cpp index f384bb7459..a7f353269b 100644 --- a/src/MOLECULE/dihedral_harmonic.cpp +++ b/src/MOLECULE/dihedral_harmonic.cpp @@ -277,9 +277,9 @@ void DihedralHarmonic::coeff(int narg, char **arg) int ilo,ihi; force->bounds(arg[0],atom->ndihedraltypes,ilo,ihi); - double k_one = force->numeric(arg[1]); - int sign_one = force->inumeric(arg[2]); - int multiplicity_one = force->inumeric(arg[3]); + double k_one = force->numeric(FLERR,arg[1]); + int sign_one = force->inumeric(FLERR,arg[2]); + int multiplicity_one = force->inumeric(FLERR,arg[3]); // require sign = +/- 1 for backwards compatibility // arbitrary phase angle shift could be allowed, but would break diff --git a/src/MOLECULE/dihedral_helix.cpp b/src/MOLECULE/dihedral_helix.cpp index 04bc7b029c..fd5d72e845 100644 --- a/src/MOLECULE/dihedral_helix.cpp +++ b/src/MOLECULE/dihedral_helix.cpp @@ -285,9 +285,9 @@ void DihedralHelix::coeff(int narg, char **arg) int ilo,ihi; force->bounds(arg[0],atom->ndihedraltypes,ilo,ihi); - double aphi_one = force->numeric(arg[1]); - double bphi_one = force->numeric(arg[2]); - double cphi_one = force->numeric(arg[3]); + double aphi_one = force->numeric(FLERR,arg[1]); + double bphi_one = force->numeric(FLERR,arg[2]); + double cphi_one = force->numeric(FLERR,arg[3]); int count = 0; for (int i = ilo; i <= ihi; i++) { diff --git a/src/MOLECULE/dihedral_multi_harmonic.cpp b/src/MOLECULE/dihedral_multi_harmonic.cpp index d004a4cd94..2e3b4e79dc 100644 --- a/src/MOLECULE/dihedral_multi_harmonic.cpp +++ b/src/MOLECULE/dihedral_multi_harmonic.cpp @@ -273,11 +273,11 @@ void DihedralMultiHarmonic::coeff(int narg, char **arg) int ilo,ihi; force->bounds(arg[0],atom->ndihedraltypes,ilo,ihi); - double a1_one = force->numeric(arg[1]); - double a2_one = force->numeric(arg[2]); - double a3_one = force->numeric(arg[3]); - double a4_one = force->numeric(arg[4]); - double a5_one = force->numeric(arg[5]); + double a1_one = force->numeric(FLERR,arg[1]); + double a2_one = force->numeric(FLERR,arg[2]); + double a3_one = force->numeric(FLERR,arg[3]); + double a4_one = force->numeric(FLERR,arg[4]); + double a5_one = force->numeric(FLERR,arg[5]); int count = 0; for (int i = ilo; i <= ihi; i++) { diff --git a/src/MOLECULE/dihedral_opls.cpp b/src/MOLECULE/dihedral_opls.cpp index 0e40843fa9..15a4b0a61e 100644 --- a/src/MOLECULE/dihedral_opls.cpp +++ b/src/MOLECULE/dihedral_opls.cpp @@ -286,10 +286,10 @@ void DihedralOPLS::coeff(int narg, char **arg) int ilo,ihi; force->bounds(arg[0],atom->ndihedraltypes,ilo,ihi); - double k1_one = force->numeric(arg[1]); - double k2_one = force->numeric(arg[2]); - double k3_one = force->numeric(arg[3]); - double k4_one = force->numeric(arg[4]); + double k1_one = force->numeric(FLERR,arg[1]); + double k2_one = force->numeric(FLERR,arg[2]); + double k3_one = force->numeric(FLERR,arg[3]); + double k4_one = force->numeric(FLERR,arg[4]); // store 1/2 factor with prefactor diff --git a/src/MOLECULE/improper_cvff.cpp b/src/MOLECULE/improper_cvff.cpp index a0aa12832e..f031ddfdb8 100644 --- a/src/MOLECULE/improper_cvff.cpp +++ b/src/MOLECULE/improper_cvff.cpp @@ -297,9 +297,9 @@ void ImproperCvff::coeff(int narg, char **arg) int ilo,ihi; force->bounds(arg[0],atom->nimpropertypes,ilo,ihi); - double k_one = force->numeric(arg[1]); - int sign_one = force->inumeric(arg[2]); - int multiplicity_one = force->inumeric(arg[3]); + double k_one = force->numeric(FLERR,arg[1]); + int sign_one = force->inumeric(FLERR,arg[2]); + int multiplicity_one = force->inumeric(FLERR,arg[3]); int count = 0; for (int i = ilo; i <= ihi; i++) { diff --git a/src/MOLECULE/improper_harmonic.cpp b/src/MOLECULE/improper_harmonic.cpp index cbf5563c53..4db32456b3 100644 --- a/src/MOLECULE/improper_harmonic.cpp +++ b/src/MOLECULE/improper_harmonic.cpp @@ -242,8 +242,8 @@ void ImproperHarmonic::coeff(int narg, char **arg) int ilo,ihi; force->bounds(arg[0],atom->nimpropertypes,ilo,ihi); - double k_one = force->numeric(arg[1]); - double chi_one = force->numeric(arg[2]); + double k_one = force->numeric(FLERR,arg[1]); + double chi_one = force->numeric(FLERR,arg[2]); // convert chi from degrees to radians diff --git a/src/MOLECULE/pair_hbond_dreiding_lj.cpp b/src/MOLECULE/pair_hbond_dreiding_lj.cpp index 4239bea8a4..575836fe6d 100644 --- a/src/MOLECULE/pair_hbond_dreiding_lj.cpp +++ b/src/MOLECULE/pair_hbond_dreiding_lj.cpp @@ -278,10 +278,10 @@ void PairHbondDreidingLJ::settings(int narg, char **arg) { if (narg != 4) error->all(FLERR,"Illegal pair_style command"); - ap_global = force->inumeric(arg[0]); - cut_inner_global = force->numeric(arg[1]); - cut_outer_global = force->numeric(arg[2]); - cut_angle_global = force->numeric(arg[3]) * MY_PI/180.0; + ap_global = force->inumeric(FLERR,arg[0]); + cut_inner_global = force->numeric(FLERR,arg[1]); + cut_outer_global = force->numeric(FLERR,arg[2]); + cut_angle_global = force->numeric(FLERR,arg[3]) * MY_PI/180.0; } /* ---------------------------------------------------------------------- @@ -304,21 +304,21 @@ void PairHbondDreidingLJ::coeff(int narg, char **arg) else if (strcmp(arg[3],"j") == 0) donor_flag = 1; else error->all(FLERR,"Incorrect args for pair coefficients"); - double epsilon_one = force->numeric(arg[4]); - double sigma_one = force->numeric(arg[5]); + double epsilon_one = force->numeric(FLERR,arg[4]); + double sigma_one = force->numeric(FLERR,arg[5]); int ap_one = ap_global; - if (narg > 6) ap_one = force->inumeric(arg[6]); + if (narg > 6) ap_one = force->inumeric(FLERR,arg[6]); double cut_inner_one = cut_inner_global; double cut_outer_one = cut_outer_global; if (narg > 8) { - cut_inner_one = force->numeric(arg[7]); - cut_outer_one = force->numeric(arg[8]); + cut_inner_one = force->numeric(FLERR,arg[7]); + cut_outer_one = force->numeric(FLERR,arg[8]); } if (cut_inner_one>cut_outer_one) error->all(FLERR,"Pair inner cutoff >= Pair outer cutoff"); double cut_angle_one = cut_angle_global; - if (narg == 10) cut_angle_one = force->numeric(arg[9]) * MY_PI/180.0; + if (narg == 10) cut_angle_one = force->numeric(FLERR,arg[9]) * MY_PI/180.0; // grow params array if necessary if (nparams == maxparam) { diff --git a/src/MOLECULE/pair_hbond_dreiding_morse.cpp b/src/MOLECULE/pair_hbond_dreiding_morse.cpp index d7f0f25993..02d6bbba0d 100644 --- a/src/MOLECULE/pair_hbond_dreiding_morse.cpp +++ b/src/MOLECULE/pair_hbond_dreiding_morse.cpp @@ -230,22 +230,22 @@ void PairHbondDreidingMorse::coeff(int narg, char **arg) else if (strcmp(arg[3],"j") == 0) donor_flag = 1; else error->all(FLERR,"Incorrect args for pair coefficients"); - double d0_one = force->numeric(arg[4]); - double alpha_one = force->numeric(arg[5]); - double r0_one = force->numeric(arg[6]); + double d0_one = force->numeric(FLERR,arg[4]); + double alpha_one = force->numeric(FLERR,arg[5]); + double r0_one = force->numeric(FLERR,arg[6]); int ap_one = ap_global; - if (narg > 7) ap_one = force->inumeric(arg[7]); + if (narg > 7) ap_one = force->inumeric(FLERR,arg[7]); double cut_inner_one = cut_inner_global; double cut_outer_one = cut_outer_global; if (narg > 9) { - cut_inner_one = force->numeric(arg[8]); - cut_outer_one = force->numeric(arg[9]); + cut_inner_one = force->numeric(FLERR,arg[8]); + cut_outer_one = force->numeric(FLERR,arg[9]); } if (cut_inner_one>cut_outer_one) error->all(FLERR,"Pair inner cutoff >= Pair outer cutoff"); double cut_angle_one = cut_angle_global; - if (narg > 10) cut_angle_one = force->numeric(arg[10]) * MY_PI/180.0; + if (narg > 10) cut_angle_one = force->numeric(FLERR,arg[10]) * MY_PI/180.0; // grow params array if necessary diff --git a/src/MOLECULE/pair_lj_charmm_coul_charmm.cpp b/src/MOLECULE/pair_lj_charmm_coul_charmm.cpp index 60d00fb560..72a08707c5 100644 --- a/src/MOLECULE/pair_lj_charmm_coul_charmm.cpp +++ b/src/MOLECULE/pair_lj_charmm_coul_charmm.cpp @@ -224,14 +224,14 @@ void PairLJCharmmCoulCharmm::settings(int narg, char **arg) if (narg != 2 && narg != 4) error->all(FLERR,"Illegal pair_style command"); - cut_lj_inner = force->numeric(arg[0]); - cut_lj = force->numeric(arg[1]); + cut_lj_inner = force->numeric(FLERR,arg[0]); + cut_lj = force->numeric(FLERR,arg[1]); if (narg == 2) { cut_coul_inner = cut_lj_inner; cut_coul = cut_lj; } else { - cut_coul_inner = force->numeric(arg[2]); - cut_coul = force->numeric(arg[3]); + cut_coul_inner = force->numeric(FLERR,arg[2]); + cut_coul = force->numeric(FLERR,arg[3]); } } @@ -249,13 +249,13 @@ void PairLJCharmmCoulCharmm::coeff(int narg, char **arg) force->bounds(arg[0],atom->ntypes,ilo,ihi); force->bounds(arg[1],atom->ntypes,jlo,jhi); - double epsilon_one = force->numeric(arg[2]); - double sigma_one = force->numeric(arg[3]); + double epsilon_one = force->numeric(FLERR,arg[2]); + double sigma_one = force->numeric(FLERR,arg[3]); double eps14_one = epsilon_one; double sigma14_one = sigma_one; if (narg == 6) { - eps14_one = force->numeric(arg[4]); - sigma14_one = force->numeric(arg[5]); + eps14_one = force->numeric(FLERR,arg[4]); + sigma14_one = force->numeric(FLERR,arg[5]); } int count = 0; diff --git a/src/MOLECULE/pair_lj_cut_tip4p_cut.cpp b/src/MOLECULE/pair_lj_cut_tip4p_cut.cpp index 72f809aec7..595680b0c6 100644 --- a/src/MOLECULE/pair_lj_cut_tip4p_cut.cpp +++ b/src/MOLECULE/pair_lj_cut_tip4p_cut.cpp @@ -412,15 +412,15 @@ void PairLJCutTIP4PCut::settings(int narg, char **arg) { if (narg < 6 || narg > 7) error->all(FLERR,"Illegal pair_style command"); - typeO = force->inumeric(arg[0]); - typeH = force->inumeric(arg[1]); - typeB = force->inumeric(arg[2]); - typeA = force->inumeric(arg[3]); - qdist = force->numeric(arg[4]); + typeO = force->inumeric(FLERR,arg[0]); + typeH = force->inumeric(FLERR,arg[1]); + typeB = force->inumeric(FLERR,arg[2]); + typeA = force->inumeric(FLERR,arg[3]); + qdist = force->numeric(FLERR,arg[4]); - cut_lj_global = force->numeric(arg[5]); + cut_lj_global = force->numeric(FLERR,arg[5]); if (narg == 6) cut_coul = cut_lj_global; - else cut_coul = force->numeric(arg[6]); + else cut_coul = force->numeric(FLERR,arg[6]); cut_coulsq = cut_coul * cut_coul; cut_coulsqplus = (cut_coul + 2.0*qdist) * (cut_coul + 2.0*qdist); @@ -447,11 +447,11 @@ void PairLJCutTIP4PCut::coeff(int narg, char **arg) force->bounds(arg[0],atom->ntypes,ilo,ihi); force->bounds(arg[1],atom->ntypes,jlo,jhi); - double epsilon_one = force->numeric(arg[2]); - double sigma_one = force->numeric(arg[3]); + double epsilon_one = force->numeric(FLERR,arg[2]); + double sigma_one = force->numeric(FLERR,arg[3]); double cut_lj_one = cut_lj_global; - if (narg == 5) cut_lj_one = force->numeric(arg[4]); + if (narg == 5) cut_lj_one = force->numeric(FLERR,arg[4]); int count = 0; for (int i = ilo; i <= ihi; i++) { diff --git a/src/PERI/pair_peri_pmb.cpp b/src/PERI/pair_peri_pmb.cpp index 501c14a121..439f4b5d09 100644 --- a/src/PERI/pair_peri_pmb.cpp +++ b/src/PERI/pair_peri_pmb.cpp @@ -315,10 +315,10 @@ void PairPeriPMB::coeff(int narg, char **arg) force->bounds(arg[0],atom->ntypes,ilo,ihi); force->bounds(arg[1],atom->ntypes,jlo,jhi); - double kspring_one = force->numeric(arg[2]); - double cut_one = force->numeric(arg[3]); - double s00_one = force->numeric(arg[4]); - double alpha_one = force->numeric(arg[5]); + double kspring_one = force->numeric(FLERR,arg[2]); + double cut_one = force->numeric(FLERR,arg[3]); + double s00_one = force->numeric(FLERR,arg[4]); + double alpha_one = force->numeric(FLERR,arg[5]); int count = 0; for (int i = ilo; i <= ihi; i++) { diff --git a/src/REAX/pair_reax.cpp b/src/REAX/pair_reax.cpp index 7ce0295dc1..341aba65d7 100644 --- a/src/REAX/pair_reax.cpp +++ b/src/REAX/pair_reax.cpp @@ -486,10 +486,10 @@ void PairREAX::settings(int narg, char **arg) if (narg != 0 && narg !=4) error->all(FLERR,"Illegal pair_style command"); if (narg == 4) { - hbcut = force->numeric(arg[0]); - ihbnew = static_cast (force->numeric(arg[1])); - itripstaball = static_cast (force->numeric(arg[2])); - precision = force->numeric(arg[3]); + hbcut = force->numeric(FLERR,arg[0]); + ihbnew = static_cast (force->numeric(FLERR,arg[1])); + itripstaball = static_cast (force->numeric(FLERR,arg[2])); + precision = force->numeric(FLERR,arg[3]); if (hbcut <= 0.0 || (ihbnew != 0 && ihbnew != 1) || @@ -531,7 +531,7 @@ void PairREAX::coeff(int narg, char **arg) error->all(FLERR,"Cannot currently use pair reax with pair hybrid"); continue; } - map[i-2] = force->inumeric(arg[i]); + map[i-2] = force->inumeric(FLERR,arg[i]); } int n = atom->ntypes; diff --git a/src/USER-AWPMD/pair_awpmd_cut.cpp b/src/USER-AWPMD/pair_awpmd_cut.cpp index da7825398e..5c21d684d7 100644 --- a/src/USER-AWPMD/pair_awpmd_cut.cpp +++ b/src/USER-AWPMD/pair_awpmd_cut.cpp @@ -410,7 +410,7 @@ void PairAWPMDCut::allocate() void PairAWPMDCut::settings(int narg, char **arg){ if (narg < 1) error->all(FLERR,"Illegal pair_style command"); - cut_global = force->numeric(arg[0]); + cut_global = force->numeric(FLERR,arg[0]); ermscale=1.; width_pbc=0.; @@ -430,21 +430,21 @@ void PairAWPMDCut::settings(int narg, char **arg){ i++; if(i>=narg) error->all(FLERR,"Setting 'fix' should be followed by a number in awpmd/cut"); - wpmd->w0=force->numeric(arg[i]); + wpmd->w0=force->numeric(FLERR,arg[i]); } else if(!strcmp(arg[i],"harm")){ wpmd->constraint=AWPMD::HARM; i++; if(i>=narg) error->all(FLERR,"Setting 'harm' should be followed by a number in awpmd/cut"); - wpmd->w0=force->numeric(arg[i]); + wpmd->w0=force->numeric(FLERR,arg[i]); wpmd->set_harm_constr(wpmd->w0); } else if(!strcmp(arg[i],"pbc")){ i++; if(i>=narg) error->all(FLERR,"Setting 'pbc' should be followed by a number in awpmd/cut"); - width_pbc=force->numeric(arg[i]); + width_pbc=force->numeric(FLERR,arg[i]); } else if(!strcmp(arg[i],"relax")) wpmd->constraint=AWPMD::RELAX; @@ -452,7 +452,7 @@ void PairAWPMDCut::settings(int narg, char **arg){ i++; if(i>=narg) error->all(FLERR,"Setting 'ermscale' should be followed by a number in awpmd/cut"); - ermscale=force->numeric(arg[i]); + ermscale=force->numeric(FLERR,arg[i]); } else if(!strcmp(arg[i],"flex_press")) flexible_pressure_flag = 1; diff --git a/src/USER-CG-CMM/angle_sdk.cpp b/src/USER-CG-CMM/angle_sdk.cpp index 0c3d45bbb2..0ee3f47749 100644 --- a/src/USER-CG-CMM/angle_sdk.cpp +++ b/src/USER-CG-CMM/angle_sdk.cpp @@ -242,8 +242,8 @@ void AngleSDK::coeff(int narg, char **arg) int ilo,ihi; force->bounds(arg[0],atom->nangletypes,ilo,ihi); - double k_one = force->numeric(arg[1]); - double theta0_one = force->numeric(arg[2]); + double k_one = force->numeric(FLERR,arg[1]); + double theta0_one = force->numeric(FLERR,arg[2]); double repscale_one; // backward compatibility with old cg/cmm style input: @@ -252,9 +252,9 @@ void AngleSDK::coeff(int narg, char **arg) // otherwise assume repscale 1.0, since we were using // epsilon to turn repulsion on or off. if (narg == 6) { - repscale_one = force->numeric(arg[4]); + repscale_one = force->numeric(FLERR,arg[4]); if (repscale_one > 0.0) repscale_one = 1.0; - } else if (narg == 4) repscale_one = force->numeric(arg[3]); + } else if (narg == 4) repscale_one = force->numeric(FLERR,arg[3]); else if (narg == 3) repscale_one = 1.0; else error->all(FLERR,"Incorrect args for angle coefficients"); diff --git a/src/USER-CG-CMM/pair_cmm_common.cpp b/src/USER-CG-CMM/pair_cmm_common.cpp index cf6d0a5b5e..4856f5c00e 100644 --- a/src/USER-CG-CMM/pair_cmm_common.cpp +++ b/src/USER-CG-CMM/pair_cmm_common.cpp @@ -105,13 +105,13 @@ void PairCMMCommon::settings(int narg, char **arg) { if ((narg < 1) || (narg > 3)) error->all(FLERR,"Illegal pair_style command"); - cut_lj_global = force->numeric(arg[0]); + cut_lj_global = force->numeric(FLERR,arg[0]); if (narg == 1) cut_coul_global = cut_lj_global; - else cut_coul_global = force->numeric(arg[1]); + else cut_coul_global = force->numeric(FLERR,arg[1]); cut_coulsq_global = cut_coul_global*cut_coul_global; // exponential coulomb screening (optional) - if (narg == 3) kappa = force->numeric(arg[2]); + if (narg == 3) kappa = force->numeric(FLERR,arg[2]); if (fabs(kappa) < SMALL) kappa=0.0; // reset cutoffs that have been explicitly set @@ -148,13 +148,13 @@ void PairCMMCommon::coeff(int narg, char **arg) int cg_type_one=find_cg_type(arg[2]); if (cg_type_one == CG_NOT_SET) error->all(FLERR,"Error reading CG type flag."); - double epsilon_one = force->numeric(arg[3]); - double sigma_one = force->numeric(arg[4]); + double epsilon_one = force->numeric(FLERR,arg[3]); + double sigma_one = force->numeric(FLERR,arg[4]); double cut_lj_one = cut_lj_global; double cut_coul_one = cut_coul_global; - if (narg >= 6) cut_lj_one = force->numeric(arg[5]); - if (narg == 7) cut_coul_one = force->numeric(arg[6]); + if (narg >= 6) cut_lj_one = force->numeric(FLERR,arg[5]); + if (narg == 7) cut_coul_one = force->numeric(FLERR,arg[6]); int count = 0; for (int i = ilo; i <= ihi; i++) { diff --git a/src/USER-CG-CMM/pair_lj_sdk.cpp b/src/USER-CG-CMM/pair_lj_sdk.cpp index 3ea0092d16..ef53e5db16 100644 --- a/src/USER-CG-CMM/pair_lj_sdk.cpp +++ b/src/USER-CG-CMM/pair_lj_sdk.cpp @@ -241,7 +241,7 @@ void PairLJSDK::settings(int narg, char **arg) { if (narg != 1) error->all(FLERR,"Illegal pair_style command"); - cut_global = force->numeric(arg[0]); + cut_global = force->numeric(FLERR,arg[0]); // reset cutoffs that have been explicitly set @@ -270,11 +270,11 @@ void PairLJSDK::coeff(int narg, char **arg) if (lj_type_one == LJ_NOT_SET) error->all(FLERR,"Cannot parse LJ type flag."); - double epsilon_one = force->numeric(arg[3]); - double sigma_one = force->numeric(arg[4]); + double epsilon_one = force->numeric(FLERR,arg[3]); + double sigma_one = force->numeric(FLERR,arg[4]); double cut_one = cut_global; - if (narg == 6) cut_one = force->numeric(arg[5]); + if (narg == 6) cut_one = force->numeric(FLERR,arg[5]); int count = 0; for (int i = ilo; i <= ihi; i++) { diff --git a/src/USER-CG-CMM/pair_lj_sdk_coul_long.cpp b/src/USER-CG-CMM/pair_lj_sdk_coul_long.cpp index 0a19f00581..e2a57824bf 100644 --- a/src/USER-CG-CMM/pair_lj_sdk_coul_long.cpp +++ b/src/USER-CG-CMM/pair_lj_sdk_coul_long.cpp @@ -299,9 +299,9 @@ void PairLJSDKCoulLong::settings(int narg, char **arg) { if (narg < 1 || narg > 2) error->all(FLERR,"Illegal pair_style command"); - cut_lj_global = force->numeric(arg[0]); + cut_lj_global = force->numeric(FLERR,arg[0]); if (narg == 1) cut_coul = cut_lj_global; - else cut_coul = force->numeric(arg[1]); + else cut_coul = force->numeric(FLERR,arg[1]); // reset cutoffs that have been explicitly set @@ -331,11 +331,11 @@ void PairLJSDKCoulLong::coeff(int narg, char **arg) if (lj_type_one == LJ_NOT_SET) error->all(FLERR,"Cannot parse LJ type flag."); - double epsilon_one = force->numeric(arg[3]); - double sigma_one = force->numeric(arg[4]); + double epsilon_one = force->numeric(FLERR,arg[3]); + double sigma_one = force->numeric(FLERR,arg[4]); double cut_lj_one = cut_lj_global; - if (narg == 6) cut_lj_one = force->numeric(arg[5]); + if (narg == 6) cut_lj_one = force->numeric(FLERR,arg[5]); int count = 0; for (int i = ilo; i <= ihi; i++) { diff --git a/src/USER-EFF/pair_eff_cut.cpp b/src/USER-EFF/pair_eff_cut.cpp index 6c728d0da0..ffd1b467e2 100644 --- a/src/USER-EFF/pair_eff_cut.cpp +++ b/src/USER-EFF/pair_eff_cut.cpp @@ -798,7 +798,7 @@ void PairEffCut::settings(int narg, char **arg) PAULI_CORE_D[14] = 0.0; PAULI_CORE_E[14] = 0.0; - cut_global = force->numeric(arg[0]); + cut_global = force->numeric(FLERR,arg[0]); limit_eradius_flag = 0; pressure_with_evirials_flag = 0; @@ -818,7 +818,7 @@ void PairEffCut::settings(int narg, char **arg) else if (strcmp(arg[iarg],"ecp") == 0) { iarg += 1; while (iarg < narg) { - atype = force->inumeric(arg[iarg]); + atype = force->inumeric(FLERR,arg[iarg]); if (strcmp(arg[iarg+1],"C") == 0) ecp_type[atype] = 6; else if (strcmp(arg[iarg+1],"N") == 0) ecp_type[atype] = 7; else if (strcmp(arg[iarg+1],"O") == 0) ecp_type[atype] = 8; @@ -910,19 +910,19 @@ void PairEffCut::coeff(int narg, char **arg) if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients"); } else { int ecp; - ecp = force->inumeric(arg[0]); + ecp = force->inumeric(FLERR,arg[0]); if (strcmp(arg[1],"s") ==0) { - PAULI_CORE_A[ecp_type[ecp]] = force->numeric(arg[2]); - PAULI_CORE_B[ecp_type[ecp]] = force->numeric(arg[3]); - PAULI_CORE_C[ecp_type[ecp]] = force->numeric(arg[4]); + PAULI_CORE_A[ecp_type[ecp]] = force->numeric(FLERR,arg[2]); + PAULI_CORE_B[ecp_type[ecp]] = force->numeric(FLERR,arg[3]); + PAULI_CORE_C[ecp_type[ecp]] = force->numeric(FLERR,arg[4]); PAULI_CORE_D[ecp_type[ecp]] = 0.0; PAULI_CORE_E[ecp_type[ecp]] = 0.0; } else if (strcmp(arg[1],"p") ==0) { - PAULI_CORE_A[ecp_type[ecp]] = force->numeric(arg[2]); - PAULI_CORE_B[ecp_type[ecp]] = force->numeric(arg[3]); - PAULI_CORE_C[ecp_type[ecp]] = force->numeric(arg[4]); - PAULI_CORE_D[ecp_type[ecp]] = force->numeric(arg[5]); - PAULI_CORE_E[ecp_type[ecp]] = force->numeric(arg[6]); + PAULI_CORE_A[ecp_type[ecp]] = force->numeric(FLERR,arg[2]); + PAULI_CORE_B[ecp_type[ecp]] = force->numeric(FLERR,arg[3]); + PAULI_CORE_C[ecp_type[ecp]] = force->numeric(FLERR,arg[4]); + PAULI_CORE_D[ecp_type[ecp]] = force->numeric(FLERR,arg[5]); + PAULI_CORE_E[ecp_type[ecp]] = force->numeric(FLERR,arg[6]); } else error->all(FLERR,"Illegal pair_coeff command"); } } diff --git a/src/USER-MISC/angle_cosine_shift.cpp b/src/USER-MISC/angle_cosine_shift.cpp index d67d11d039..a144118cb2 100644 --- a/src/USER-MISC/angle_cosine_shift.cpp +++ b/src/USER-MISC/angle_cosine_shift.cpp @@ -174,8 +174,8 @@ void AngleCosineShift::coeff(int narg, char **arg) int ilo,ihi; force->bounds(arg[0],atom->nangletypes,ilo,ihi); - double umin = force->numeric(arg[1]); - double theta0 = force->numeric(arg[2]); + double umin = force->numeric(FLERR,arg[1]); + double theta0 = force->numeric(FLERR,arg[2]); // k=Umin/2 diff --git a/src/USER-MISC/angle_cosine_shift_exp.cpp b/src/USER-MISC/angle_cosine_shift_exp.cpp index afdfa95daf..ee4c014b10 100644 --- a/src/USER-MISC/angle_cosine_shift_exp.cpp +++ b/src/USER-MISC/angle_cosine_shift_exp.cpp @@ -196,9 +196,9 @@ void AngleCosineShiftExp::coeff(int narg, char **arg) int ilo,ihi; force->bounds(arg[0],atom->nangletypes,ilo,ihi); - double umin_ = force->numeric(arg[1]); - double theta0_ = force->numeric(arg[2]); - double a_ = force->numeric(arg[3]); + double umin_ = force->numeric(FLERR,arg[1]); + double theta0_ = force->numeric(FLERR,arg[2]); + double a_ = force->numeric(FLERR,arg[3]); int count = 0; for (int i = ilo; i <= ihi; i++) { diff --git a/src/USER-MISC/angle_dipole.cpp b/src/USER-MISC/angle_dipole.cpp index c61a69fdec..0762cf24fc 100644 --- a/src/USER-MISC/angle_dipole.cpp +++ b/src/USER-MISC/angle_dipole.cpp @@ -128,8 +128,8 @@ void AngleDipole::coeff(int narg, char **arg) int ilo,ihi; force->bounds(arg[0],atom->nangletypes,ilo,ihi); - double k_one = force->numeric(arg[1]); - double gamma0_one = force->numeric(arg[2]); + double k_one = force->numeric(FLERR,arg[1]); + double gamma0_one = force->numeric(FLERR,arg[2]); // convert gamma0 from degrees to radians diff --git a/src/USER-MISC/angle_fourier.cpp b/src/USER-MISC/angle_fourier.cpp index b6cbd1236d..f067141b9a 100644 --- a/src/USER-MISC/angle_fourier.cpp +++ b/src/USER-MISC/angle_fourier.cpp @@ -175,10 +175,10 @@ void AngleFourier::coeff(int narg, char **arg) int ilo,ihi; force->bounds(arg[0],atom->nangletypes,ilo,ihi); - double k_one = force->numeric(arg[1]); - double C0_one = force->numeric(arg[2]); - double C1_one = force->numeric(arg[3]); - double C2_one = force->numeric(arg[4]); + double k_one = force->numeric(FLERR,arg[1]); + double C0_one = force->numeric(FLERR,arg[2]); + double C1_one = force->numeric(FLERR,arg[3]); + double C2_one = force->numeric(FLERR,arg[4]); int count = 0; for (int i = ilo; i <= ihi; i++) { diff --git a/src/USER-MISC/angle_fourier_simple.cpp b/src/USER-MISC/angle_fourier_simple.cpp index 03307e1c0e..cfe5681314 100644 --- a/src/USER-MISC/angle_fourier_simple.cpp +++ b/src/USER-MISC/angle_fourier_simple.cpp @@ -190,9 +190,9 @@ void AngleFourierSimple::coeff(int narg, char **arg) int ilo,ihi; force->bounds(arg[0],atom->nangletypes,ilo,ihi); - double k_one = force->numeric(arg[1]); - double C_one = force->numeric(arg[2]); - double N_one = force->numeric(arg[3]); + double k_one = force->numeric(FLERR,arg[1]); + double C_one = force->numeric(FLERR,arg[2]); + double N_one = force->numeric(FLERR,arg[3]); int count = 0; for (int i = ilo; i <= ihi; i++) { diff --git a/src/USER-MISC/angle_quartic.cpp b/src/USER-MISC/angle_quartic.cpp index 6f832b1ea0..8c007143ff 100644 --- a/src/USER-MISC/angle_quartic.cpp +++ b/src/USER-MISC/angle_quartic.cpp @@ -185,10 +185,10 @@ void AngleQuartic::coeff(int narg, char **arg) int ilo,ihi; force->bounds(arg[0],atom->nangletypes,ilo,ihi); - double theta0_one = force->numeric(arg[1]); - double k2_one = force->numeric(arg[2]); - double k3_one = force->numeric(arg[3]); - double k4_one = force->numeric(arg[4]); + double theta0_one = force->numeric(FLERR,arg[1]); + double k2_one = force->numeric(FLERR,arg[2]); + double k3_one = force->numeric(FLERR,arg[3]); + double k4_one = force->numeric(FLERR,arg[4]); // convert theta0 from degrees to radians diff --git a/src/USER-MISC/bond_harmonic_shift.cpp b/src/USER-MISC/bond_harmonic_shift.cpp index c717f5c098..e8c2b7d783 100644 --- a/src/USER-MISC/bond_harmonic_shift.cpp +++ b/src/USER-MISC/bond_harmonic_shift.cpp @@ -131,9 +131,9 @@ void BondHarmonicShift::coeff(int narg, char **arg) int ilo,ihi; force->bounds(arg[0],atom->nbondtypes,ilo,ihi); - double Umin = force->numeric(arg[1]); // energy at minimum - double r0_one = force->numeric(arg[2]); // position of minimum - double r1_one = force->numeric(arg[3]); // position where energy = 0 + double Umin = force->numeric(FLERR,arg[1]); // energy at minimum + double r0_one = force->numeric(FLERR,arg[2]); // position of minimum + double r1_one = force->numeric(FLERR,arg[3]); // position where energy = 0 int count = 0; for (int i = ilo; i <= ihi; i++) { diff --git a/src/USER-MISC/bond_harmonic_shift_cut.cpp b/src/USER-MISC/bond_harmonic_shift_cut.cpp index 26a4033be1..a6d9425cb8 100644 --- a/src/USER-MISC/bond_harmonic_shift_cut.cpp +++ b/src/USER-MISC/bond_harmonic_shift_cut.cpp @@ -132,9 +132,9 @@ void BondHarmonicShiftCut::coeff(int narg, char **arg) int ilo,ihi; force->bounds(arg[0],atom->nbondtypes,ilo,ihi); - double Umin = force->numeric(arg[1]); // energy at minimum - double r0_one = force->numeric(arg[2]); // position of minimum - double r1_one = force->numeric(arg[3]); // position where energy = 0 = cutoff + double Umin = force->numeric(FLERR,arg[1]); // energy at minimum + double r0_one = force->numeric(FLERR,arg[2]); // position of minimum + double r1_one = force->numeric(FLERR,arg[3]); // position where energy = 0 = cutoff int count = 0; for (int i = ilo; i <= ihi; i++) { diff --git a/src/USER-MISC/dihedral_cosine_shift_exp.cpp b/src/USER-MISC/dihedral_cosine_shift_exp.cpp index 0491f87c06..ea2c5e51e7 100644 --- a/src/USER-MISC/dihedral_cosine_shift_exp.cpp +++ b/src/USER-MISC/dihedral_cosine_shift_exp.cpp @@ -275,9 +275,9 @@ void DihedralCosineShiftExp::coeff(int narg, char **arg) int ilo,ihi; force->bounds(arg[0],atom->ndihedraltypes,ilo,ihi); - double umin_ = force->numeric(arg[1]); - double theta0_ = force->numeric(arg[2]); - double a_ = force->numeric(arg[3]); + double umin_ = force->numeric(FLERR,arg[1]); + double theta0_ = force->numeric(FLERR,arg[2]); + double a_ = force->numeric(FLERR,arg[3]); int count = 0; for (int i = ilo; i <= ihi; i++) { diff --git a/src/USER-MISC/dihedral_fourier.cpp b/src/USER-MISC/dihedral_fourier.cpp index be25a729d8..3ddf4cd246 100644 --- a/src/USER-MISC/dihedral_fourier.cpp +++ b/src/USER-MISC/dihedral_fourier.cpp @@ -310,7 +310,7 @@ void DihedralFourier::coeff(int narg, char **arg) double k_one; int multiplicity_one; double shift_one; - int nterms_one = force->inumeric(arg[1]); + int nterms_one = force->inumeric(FLERR,arg[1]); if (nterms_one < 1) error->all(FLERR,"Incorrect number of terms arg for dihedral coefficients"); @@ -328,9 +328,9 @@ void DihedralFourier::coeff(int narg, char **arg) sin_shift[i] = new double [nterms_one]; for (int j = 0; jnumeric(arg[offset+1]); - multiplicity_one = force->inumeric(arg[offset+2]); - shift_one = force->numeric(arg[offset+3]); + k_one = force->numeric(FLERR,arg[offset+1]); + multiplicity_one = force->inumeric(FLERR,arg[offset+2]); + shift_one = force->numeric(FLERR,arg[offset+3]); k[i][j] = k_one; multiplicity[i][j] = multiplicity_one; shift[i][j] = shift_one; diff --git a/src/USER-MISC/dihedral_nharmonic.cpp b/src/USER-MISC/dihedral_nharmonic.cpp index 5f5d69ec43..d06ef08a9f 100644 --- a/src/USER-MISC/dihedral_nharmonic.cpp +++ b/src/USER-MISC/dihedral_nharmonic.cpp @@ -272,7 +272,7 @@ void DihedralNHarmonic::coeff(int narg, char **arg) { if (narg < 4 ) error->all(FLERR,"Incorrect args for dihedral coefficients"); - int n = force->inumeric(arg[1]); + int n = force->inumeric(FLERR,arg[1]); if (narg != n + 2 ) error->all(FLERR,"Incorrect args for dihedral coefficients"); if (!allocated) allocate(); @@ -285,7 +285,7 @@ void DihedralNHarmonic::coeff(int narg, char **arg) a[i] = new double [n]; nterms[i] = n; for (int j = 0; j < n; j++ ) { - a[i][j] = force->numeric(arg[2+j]); + a[i][j] = force->numeric(FLERR,arg[2+j]); setflag[i] = 1; } count++; diff --git a/src/USER-MISC/dihedral_quadratic.cpp b/src/USER-MISC/dihedral_quadratic.cpp index 59a5dc1991..06391b7128 100644 --- a/src/USER-MISC/dihedral_quadratic.cpp +++ b/src/USER-MISC/dihedral_quadratic.cpp @@ -286,8 +286,8 @@ void DihedralQuadratic::coeff(int narg, char **arg) int ilo,ihi; force->bounds(arg[0],atom->ndihedraltypes,ilo,ihi); - double k_one = force->numeric(arg[1]); - double phi0_one= force->numeric(arg[2]); + double k_one = force->numeric(FLERR,arg[1]); + double phi0_one= force->numeric(FLERR,arg[2]); // require k >= 0 if (k_one < 0.0) diff --git a/src/USER-MISC/dihedral_table.cpp b/src/USER-MISC/dihedral_table.cpp index 493efcd4a3..ce5d851ca3 100644 --- a/src/USER-MISC/dihedral_table.cpp +++ b/src/USER-MISC/dihedral_table.cpp @@ -731,7 +731,7 @@ void DihedralTable::settings(int narg, char **arg) else if (strcmp(arg[0],"spline") == 0) tabstyle = SPLINE; else error->all(FLERR,"Unknown table style in dihedral style table"); - tablength = force->inumeric(arg[1]); + tablength = force->inumeric(FLERR,arg[1]); if (tablength < 3) error->all(FLERR,"Illegal number of dihedral table entries"); // delete old tables, since cannot just change settings diff --git a/src/USER-MISC/improper_cossq.cpp b/src/USER-MISC/improper_cossq.cpp index 1614deaed1..36aeb61138 100644 --- a/src/USER-MISC/improper_cossq.cpp +++ b/src/USER-MISC/improper_cossq.cpp @@ -272,8 +272,8 @@ void ImproperCossq::coeff(int narg, char **arg) int ilo,ihi; force->bounds(arg[0],atom->nimpropertypes,ilo,ihi); - double k_one = force->numeric(arg[1]); - double chi_one = force->numeric(arg[2]); + double k_one = force->numeric(FLERR,arg[1]); + double chi_one = force->numeric(FLERR,arg[2]); int count = 0; for (int i = ilo; i <= ihi; i++) { diff --git a/src/USER-MISC/improper_fourier.cpp b/src/USER-MISC/improper_fourier.cpp index 4717052a4b..43944727ff 100644 --- a/src/USER-MISC/improper_fourier.cpp +++ b/src/USER-MISC/improper_fourier.cpp @@ -284,12 +284,12 @@ void ImproperFourier::coeff(int narg, char **arg) int ilo,ihi; force->bounds(arg[0],atom->nimpropertypes,ilo,ihi); - double k_one = force->numeric(arg[1]); - double C0_one = force->numeric(arg[2]); - double C1_one = force->numeric(arg[3]); - double C2_one = force->numeric(arg[4]); + double k_one = force->numeric(FLERR,arg[1]); + double C0_one = force->numeric(FLERR,arg[2]); + double C1_one = force->numeric(FLERR,arg[3]); + double C2_one = force->numeric(FLERR,arg[4]); int all_one = 1; - if ( narg == 6 ) all_one = force->inumeric(arg[5]); + if ( narg == 6 ) all_one = force->inumeric(FLERR,arg[5]); // convert w0 from degrees to radians diff --git a/src/USER-MISC/improper_ring.cpp b/src/USER-MISC/improper_ring.cpp index 031821df82..ce011c7cad 100644 --- a/src/USER-MISC/improper_ring.cpp +++ b/src/USER-MISC/improper_ring.cpp @@ -294,8 +294,8 @@ void ImproperRing ::coeff(int narg, char **arg) int ilo,ihi; force->bounds(arg[0],atom->nimpropertypes,ilo,ihi); - double k_one = force->numeric(arg[1]); - double chi_one = force->numeric(arg[2]); + double k_one = force->numeric(FLERR,arg[1]); + double chi_one = force->numeric(FLERR,arg[2]); int count = 0; for (int i = ilo; i <= ihi; i++) { diff --git a/src/USER-MISC/pair_coul_diel.cpp b/src/USER-MISC/pair_coul_diel.cpp index 8fb4ef6372..7613201f20 100644 --- a/src/USER-MISC/pair_coul_diel.cpp +++ b/src/USER-MISC/pair_coul_diel.cpp @@ -161,7 +161,7 @@ void PairCoulDiel::settings(int narg, char **arg) { if (narg != 1) error->all(FLERR,"Illegal pair_style command"); - cut_global = force->numeric(arg[0]); + cut_global = force->numeric(FLERR,arg[0]); // reset cutoffs that have been explicitly set @@ -186,12 +186,12 @@ void PairCoulDiel::coeff(int narg, char **arg) force->bounds(arg[0],atom->ntypes,ilo,ihi); force->bounds(arg[1],atom->ntypes,jlo,jhi); - eps_s = force->numeric(arg[2]); - double rme_one =force->numeric(arg[3]); - double sigmae_one = force->numeric(arg[4]); + eps_s = force->numeric(FLERR,arg[2]); + double rme_one =force->numeric(FLERR,arg[3]); + double sigmae_one = force->numeric(FLERR,arg[4]); double cut_one = cut_global; - if (narg == 6) cut_one = force->numeric(arg[5]); + if (narg == 6) cut_one = force->numeric(FLERR,arg[5]); int count = 0; for (int i = ilo; i <= ihi; i++) { diff --git a/src/USER-MISC/pair_gauss_cut.cpp b/src/USER-MISC/pair_gauss_cut.cpp index 06c2501110..e277f9865d 100644 --- a/src/USER-MISC/pair_gauss_cut.cpp +++ b/src/USER-MISC/pair_gauss_cut.cpp @@ -168,7 +168,7 @@ void PairGaussCut::settings(int narg, char **arg) { if (narg != 1) error->all(FLERR,"Illegal pair_style command"); - cut_global = force->numeric(arg[0]); + cut_global = force->numeric(FLERR,arg[0]); // reset cutoffs that have been explicitly set @@ -193,12 +193,12 @@ void PairGaussCut::coeff(int narg, char **arg) force->bounds(arg[0],atom->ntypes,ilo,ihi); force->bounds(arg[1],atom->ntypes,jlo,jhi); - double hgauss_one = force->numeric(arg[2]); - double rmh_one = force->numeric(arg[3]); - double sigmah_one = force->numeric(arg[4]); + double hgauss_one = force->numeric(FLERR,arg[2]); + double rmh_one = force->numeric(FLERR,arg[3]); + double sigmah_one = force->numeric(FLERR,arg[4]); double cut_one = cut_global; - if (narg == 6) cut_one = force->numeric(arg[5]); + if (narg == 6) cut_one = force->numeric(FLERR,arg[5]); int count = 0; for (int i = ilo; i <= ihi; i++) { diff --git a/src/USER-MISC/pair_list.cpp b/src/USER-MISC/pair_list.cpp index d23215a9b9..3b6f5c2d10 100644 --- a/src/USER-MISC/pair_list.cpp +++ b/src/USER-MISC/pair_list.cpp @@ -212,7 +212,7 @@ void PairList::settings(int narg, char **arg) if (narg < 2) error->all(FLERR,"Illegal pair_style command"); - cut_global = force->numeric(arg[1]); + cut_global = force->numeric(FLERR,arg[1]); if (narg > 2) { if (strcmp(arg[2],"nocheck") == 0) check_flag = 0; if (strcmp(arg[2],"check") == 0) check_flag = 1; @@ -267,12 +267,12 @@ void PairList::settings(int narg, char **arg) ptr = strtok(NULL," \t\n\r\f"); if ((ptr == NULL) || (*ptr == '#')) error->all(FLERR,"Incorrectly formatted harmonic pair parameters"); - par.parm.harm.k = force->numeric(ptr); + par.parm.harm.k = force->numeric(FLERR,ptr); ptr = strtok(NULL," \t\n\r\f"); if ((ptr == NULL) || (*ptr == '#')) error->all(FLERR,"Incorrectly formatted harmonic pair parameters"); - par.parm.harm.r0 = force->numeric(ptr); + par.parm.harm.r0 = force->numeric(FLERR,ptr); ++nharm; @@ -283,17 +283,17 @@ void PairList::settings(int narg, char **arg) ptr = strtok(NULL," \t\n\r\f"); if (!ptr) error->all(FLERR,"Incorrectly formatted morse pair parameters"); - par.parm.morse.d0 = force->numeric(ptr); + par.parm.morse.d0 = force->numeric(FLERR,ptr); ptr = strtok(NULL," \t\n\r\f"); if (!ptr) error->all(FLERR,"Incorrectly formatted morse pair parameters"); - par.parm.morse.alpha = force->numeric(ptr); + par.parm.morse.alpha = force->numeric(FLERR,ptr); ptr = strtok(NULL," \t\n\r\f"); if (!ptr) error->all(FLERR,"Incorrectly formatted morse pair parameters"); - par.parm.morse.r0 = force->numeric(ptr); + par.parm.morse.r0 = force->numeric(FLERR,ptr); ++nmorse; @@ -304,12 +304,12 @@ void PairList::settings(int narg, char **arg) ptr = strtok(NULL," \t\n\r\f"); if (!ptr) error->all(FLERR,"Incorrectly formatted 12-6 LJ pair parameters"); - par.parm.lj126.epsilon = force->numeric(ptr); + par.parm.lj126.epsilon = force->numeric(FLERR,ptr); ptr = strtok(NULL," \t\n\r\f"); if (!ptr) error->all(FLERR,"Incorrectly formatted 12-6 LJ pair parameters"); - par.parm.lj126.sigma = force->numeric(ptr); + par.parm.lj126.sigma = force->numeric(FLERR,ptr); ++nlj126; @@ -320,7 +320,7 @@ void PairList::settings(int narg, char **arg) // optional cutoff parameter. if not specified use global value ptr = strtok(NULL," \t\n\r\f"); if ((ptr != NULL) && (*ptr != '#')) { - double cut = force->numeric(ptr); + double cut = force->numeric(FLERR,ptr); par.cutsq = cut*cut; } else { par.cutsq = cut_global*cut_global; diff --git a/src/USER-MISC/pair_lj_sf.cpp b/src/USER-MISC/pair_lj_sf.cpp index 2e1c92c93f..ea4b91e67a 100644 --- a/src/USER-MISC/pair_lj_sf.cpp +++ b/src/USER-MISC/pair_lj_sf.cpp @@ -172,7 +172,7 @@ void PairLJShiftedForce::settings(int narg, char **arg) { if (narg != 1) error->all(FLERR,"Illegal pair_style command"); - cut_global = force->numeric(arg[0]); + cut_global = force->numeric(FLERR,arg[0]); if (cut_global <= 0.0) error->all(FLERR,"Illegal pair_style command"); @@ -201,11 +201,11 @@ void PairLJShiftedForce::coeff(int narg, char **arg) force->bounds(arg[0],atom->ntypes,ilo,ihi); force->bounds(arg[1],atom->ntypes,jlo,jhi); - double epsilon_one = force->numeric(arg[2]); - double sigma_one = force->numeric(arg[3]); + double epsilon_one = force->numeric(FLERR,arg[2]); + double sigma_one = force->numeric(FLERR,arg[3]); double cut_one = cut_global; - if (narg == 5) cut_one = force->numeric(arg[4]); + if (narg == 5) cut_one = force->numeric(FLERR,arg[4]); if (cut_one <= 0.0) error->all(FLERR,"Incorrect args for pair coefficients"); diff --git a/src/USER-MISC/pair_lj_sf_dipole_sf.cpp b/src/USER-MISC/pair_lj_sf_dipole_sf.cpp index e395371b73..f81a0062a9 100755 --- a/src/USER-MISC/pair_lj_sf_dipole_sf.cpp +++ b/src/USER-MISC/pair_lj_sf_dipole_sf.cpp @@ -331,9 +331,9 @@ void PairLJSFDipoleSF::settings(int narg, char **arg) if (strcmp(update->unit_style,"electron") == 0) error->all(FLERR,"Cannot (yet) use 'electron' units with dipoles"); - cut_lj_global = force->numeric(arg[0]); + cut_lj_global = force->numeric(FLERR,arg[0]); if (narg == 1) cut_coul_global = cut_lj_global; - else cut_coul_global = force->numeric(arg[1]); + else cut_coul_global = force->numeric(FLERR,arg[1]); // reset cutoffs that have been explicitly set @@ -362,13 +362,13 @@ void PairLJSFDipoleSF::coeff(int narg, char **arg) force->bounds(arg[0],atom->ntypes,ilo,ihi); force->bounds(arg[1],atom->ntypes,jlo,jhi); - double epsilon_one = force->numeric(arg[2]); - double sigma_one = force->numeric(arg[3]); + double epsilon_one = force->numeric(FLERR,arg[2]); + double sigma_one = force->numeric(FLERR,arg[3]); double cut_lj_one = cut_lj_global; double cut_coul_one = cut_coul_global; - if (narg >= 5) cut_coul_one = cut_lj_one = force->numeric(arg[4]); - if (narg == 6) cut_coul_one = force->numeric(arg[5]); + if (narg >= 5) cut_coul_one = cut_lj_one = force->numeric(FLERR,arg[4]); + if (narg == 6) cut_coul_one = force->numeric(FLERR,arg[5]); int count = 0; for (int i = ilo; i <= ihi; i++) { diff --git a/src/USER-SPH/pair_sph_heatconduction.cpp b/src/USER-SPH/pair_sph_heatconduction.cpp index 5f2f3b9002..6590a0afde 100644 --- a/src/USER-SPH/pair_sph_heatconduction.cpp +++ b/src/USER-SPH/pair_sph_heatconduction.cpp @@ -175,8 +175,8 @@ void PairSPHHeatConduction::coeff(int narg, char **arg) { force->bounds(arg[0], atom->ntypes, ilo, ihi); force->bounds(arg[1], atom->ntypes, jlo, jhi); - double alpha_one = force->numeric(arg[2]); - double cut_one = force->numeric(arg[3]); + double alpha_one = force->numeric(FLERR,arg[2]); + double cut_one = force->numeric(FLERR,arg[3]); int count = 0; for (int i = ilo; i <= ihi; i++) { diff --git a/src/USER-SPH/pair_sph_idealgas.cpp b/src/USER-SPH/pair_sph_idealgas.cpp index f18cceacd8..0336aa8025 100644 --- a/src/USER-SPH/pair_sph_idealgas.cpp +++ b/src/USER-SPH/pair_sph_idealgas.cpp @@ -217,8 +217,8 @@ void PairSPHIdealGas::coeff(int narg, char **arg) { force->bounds(arg[0], atom->ntypes, ilo, ihi); force->bounds(arg[1], atom->ntypes, jlo, jhi); - double viscosity_one = force->numeric(arg[2]); - double cut_one = force->numeric(arg[3]); + double viscosity_one = force->numeric(FLERR,arg[2]); + double cut_one = force->numeric(FLERR,arg[3]); int count = 0; for (int i = ilo; i <= ihi; i++) { diff --git a/src/USER-SPH/pair_sph_lj.cpp b/src/USER-SPH/pair_sph_lj.cpp index e25e1857d8..c934f2b5de 100644 --- a/src/USER-SPH/pair_sph_lj.cpp +++ b/src/USER-SPH/pair_sph_lj.cpp @@ -225,8 +225,8 @@ void PairSPHLJ::coeff(int narg, char **arg) { force->bounds(arg[0], atom->ntypes, ilo, ihi); force->bounds(arg[1], atom->ntypes, jlo, jhi); - double viscosity_one = force->numeric(arg[2]); - double cut_one = force->numeric(arg[3]); + double viscosity_one = force->numeric(FLERR,arg[2]); + double cut_one = force->numeric(FLERR,arg[3]); int count = 0; for (int i = ilo; i <= ihi; i++) { diff --git a/src/USER-SPH/pair_sph_rhosum.cpp b/src/USER-SPH/pair_sph_rhosum.cpp index 4e1a1e52da..e1a77c5d7a 100644 --- a/src/USER-SPH/pair_sph_rhosum.cpp +++ b/src/USER-SPH/pair_sph_rhosum.cpp @@ -229,7 +229,7 @@ void PairSPHRhoSum::settings(int narg, char **arg) { if (narg != 1) error->all(FLERR, "Illegal number of setting arguments for pair_style sph/rhosum"); - nstep = force->inumeric(arg[0]); + nstep = force->inumeric(FLERR,arg[0]); } /* ---------------------------------------------------------------------- @@ -246,7 +246,7 @@ void PairSPHRhoSum::coeff(int narg, char **arg) { force->bounds(arg[0], atom->ntypes, ilo, ihi); force->bounds(arg[1], atom->ntypes, jlo, jhi); - double cut_one = force->numeric(arg[2]); + double cut_one = force->numeric(FLERR,arg[2]); int count = 0; for (int i = ilo; i <= ihi; i++) { diff --git a/src/USER-SPH/pair_sph_taitwater.cpp b/src/USER-SPH/pair_sph_taitwater.cpp index d709d4cc9b..f9c9bbc2b0 100644 --- a/src/USER-SPH/pair_sph_taitwater.cpp +++ b/src/USER-SPH/pair_sph_taitwater.cpp @@ -246,10 +246,10 @@ void PairSPHTaitwater::coeff(int narg, char **arg) { force->bounds(arg[0], atom->ntypes, ilo, ihi); force->bounds(arg[1], atom->ntypes, jlo, jhi); - double rho0_one = force->numeric(arg[2]); - double soundspeed_one = force->numeric(arg[3]); - double viscosity_one = force->numeric(arg[4]); - double cut_one = force->numeric(arg[5]); + double rho0_one = force->numeric(FLERR,arg[2]); + double soundspeed_one = force->numeric(FLERR,arg[3]); + double viscosity_one = force->numeric(FLERR,arg[4]); + double cut_one = force->numeric(FLERR,arg[5]); double B_one = soundspeed_one * soundspeed_one * rho0_one / 7.0; int count = 0; diff --git a/src/USER-SPH/pair_sph_taitwater_morris.cpp b/src/USER-SPH/pair_sph_taitwater_morris.cpp index 1a4dc70cf7..a6b89893f3 100644 --- a/src/USER-SPH/pair_sph_taitwater_morris.cpp +++ b/src/USER-SPH/pair_sph_taitwater_morris.cpp @@ -246,10 +246,10 @@ void PairSPHTaitwaterMorris::coeff(int narg, char **arg) { force->bounds(arg[0], atom->ntypes, ilo, ihi); force->bounds(arg[1], atom->ntypes, jlo, jhi); - double rho0_one = force->numeric(arg[2]); - double soundspeed_one = force->numeric(arg[3]); - double viscosity_one = force->numeric(arg[4]); - double cut_one = force->numeric(arg[5]); + double rho0_one = force->numeric(FLERR,arg[2]); + double soundspeed_one = force->numeric(FLERR,arg[3]); + double viscosity_one = force->numeric(FLERR,arg[4]); + double cut_one = force->numeric(FLERR,arg[5]); double B_one = soundspeed_one * soundspeed_one * rho0_one / 7.0; int count = 0; diff --git a/src/atom.cpp b/src/atom.cpp index 099a5098e6..6a3e869528 100644 --- a/src/atom.cpp +++ b/src/atom.cpp @@ -424,8 +424,8 @@ void Atom::modify_params(int narg, char **arg) iarg += 2; } else if (strcmp(arg[iarg],"sort") == 0) { if (iarg+3 > narg) error->all(FLERR,"Illegal atom_modify command"); - sortfreq = force->inumeric(arg[iarg+1]); - userbinsize = force->numeric(arg[iarg+2]); + sortfreq = force->inumeric(FLERR,arg[iarg+1]); + userbinsize = force->numeric(FLERR,arg[iarg+2]); if (sortfreq < 0 || userbinsize < 0.0) error->all(FLERR,"Illegal atom_modify command"); if (sortfreq >= 0 && firstgroupname) diff --git a/src/balance.cpp b/src/balance.cpp index 999a2e65fb..4638599f0a 100644 --- a/src/balance.cpp +++ b/src/balance.cpp @@ -114,7 +114,7 @@ void Balance::command(int narg, char **arg) user_xsplit[0] = 0.0; iarg++; for (int i = 1; i < procgrid[0]; i++) - user_xsplit[i] = force->numeric(arg[iarg++]); + user_xsplit[i] = force->numeric(FLERR,arg[iarg++]); user_xsplit[procgrid[0]] = 1.0; } } else if (strcmp(arg[iarg],"y") == 0) { @@ -132,7 +132,7 @@ void Balance::command(int narg, char **arg) user_ysplit[0] = 0.0; iarg++; for (int i = 1; i < procgrid[1]; i++) - user_ysplit[i] = force->numeric(arg[iarg++]); + user_ysplit[i] = force->numeric(FLERR,arg[iarg++]); user_ysplit[procgrid[1]] = 1.0; } } else if (strcmp(arg[iarg],"z") == 0) { @@ -150,7 +150,7 @@ void Balance::command(int narg, char **arg) user_zsplit[0] = 0.0; iarg++; for (int i = 1; i < procgrid[2]; i++) - user_zsplit[i] = force->numeric(arg[iarg++]); + user_zsplit[i] = force->numeric(FLERR,arg[iarg++]); user_zsplit[procgrid[2]] = 1.0; } diff --git a/src/fix_langevin.cpp b/src/fix_langevin.cpp index 5035e0b826..6f11342a36 100644 --- a/src/fix_langevin.cpp +++ b/src/fix_langevin.cpp @@ -102,7 +102,7 @@ FixLangevin::FixLangevin(LAMMPS *lmp, int narg, char **arg) : if (strcmp(arg[iarg],"angmom") == 0) { if (iarg+2 > narg) error->all(FLERR,"Illegal fix langevin command"); if (strcmp(arg[iarg+1],"no") == 0) ascale = 0.0; - else ascale = force->numeric(arg[iarg+1]); + else ascale = force->numeric(FLERR,arg[iarg+1]); iarg += 2; } else if (strcmp(arg[iarg],"gjf") == 0) { if (iarg+2 > narg) error->all(FLERR,"Illegal fix langevin command"); diff --git a/src/fix_restrain.cpp b/src/fix_restrain.cpp index e2f8bbf6f2..bd1d39f471 100644 --- a/src/fix_restrain.cpp +++ b/src/fix_restrain.cpp @@ -78,9 +78,9 @@ FixRestrain::FixRestrain(LAMMPS *lmp, int narg, char **arg) : rstyle[nrestrain] = BOND; ids[nrestrain][0] = atoi(arg[iarg+1]); ids[nrestrain][1] = atoi(arg[iarg+2]); - kstart[nrestrain] = force->numeric(arg[iarg+3]); - kstop[nrestrain] = force->numeric(arg[iarg+4]); - target[nrestrain] = force->numeric(arg[iarg+5]); + kstart[nrestrain] = force->numeric(FLERR,arg[iarg+3]); + kstop[nrestrain] = force->numeric(FLERR,arg[iarg+4]); + target[nrestrain] = force->numeric(FLERR,arg[iarg+5]); iarg += 6; } else if (strcmp(arg[iarg],"angle") == 0) { if (iarg+7 > narg) error->all(FLERR,"Illegal fix restrain command"); @@ -88,9 +88,9 @@ FixRestrain::FixRestrain(LAMMPS *lmp, int narg, char **arg) : ids[nrestrain][0] = atoi(arg[iarg+1]); ids[nrestrain][1] = atoi(arg[iarg+2]); ids[nrestrain][2] = atoi(arg[iarg+3]); - kstart[nrestrain] = force->numeric(arg[iarg+4]); - kstop[nrestrain] = force->numeric(arg[iarg+5]); - target[nrestrain] = force->numeric(arg[iarg+6]); + kstart[nrestrain] = force->numeric(FLERR,arg[iarg+4]); + kstop[nrestrain] = force->numeric(FLERR,arg[iarg+5]); + target[nrestrain] = force->numeric(FLERR,arg[iarg+6]); target[nrestrain] *= MY_PI / 180.0; iarg += 7; } else if (strcmp(arg[iarg],"dihedral") == 0) { @@ -100,9 +100,9 @@ FixRestrain::FixRestrain(LAMMPS *lmp, int narg, char **arg) : ids[nrestrain][1] = atoi(arg[iarg+2]); ids[nrestrain][2] = atoi(arg[iarg+3]); ids[nrestrain][3] = atoi(arg[iarg+4]); - kstart[nrestrain] = force->numeric(arg[iarg+5]); - kstop[nrestrain] = force->numeric(arg[iarg+6]); - target[nrestrain] = force->numeric(arg[iarg+7]); + kstart[nrestrain] = force->numeric(FLERR,arg[iarg+5]); + kstop[nrestrain] = force->numeric(FLERR,arg[iarg+6]); + target[nrestrain] = force->numeric(FLERR,arg[iarg+7]); target[nrestrain] *= MY_PI / 180.0; cos_target[nrestrain] = cos(target[nrestrain]); sin_target[nrestrain] = sin(target[nrestrain]); diff --git a/src/force.cpp b/src/force.cpp index 43ef2cf8e9..096f4ef753 100644 --- a/src/force.cpp +++ b/src/force.cpp @@ -669,17 +669,18 @@ void Force::bounds(char *str, int nmax, int &nlo, int &nhi) /* ---------------------------------------------------------------------- read a floating point value from a string generate an error if not a legitimate floating point value + called by various commands to check validity of their arguments ------------------------------------------------------------------------- */ -double Force::numeric(char *str) +double Force::numeric(const char *file, int line, char *str) { int n = strlen(str); for (int i = 0; i < n; i++) { if (isdigit(str[i])) continue; if (str[i] == '-' || str[i] == '+' || str[i] == '.') continue; if (str[i] == 'e' || str[i] == 'E') continue; - error->all(FLERR,"Expected floating point parameter in " - "input script or data file"); + error->all(file,line,"Expected floating point parameter " + "in input script or data file"); } return atof(str); @@ -688,14 +689,16 @@ double Force::numeric(char *str) /* ---------------------------------------------------------------------- read an integer value from a string generate an error if not a legitimate integer value + called by various commands to check validity of their arguments ------------------------------------------------------------------------- */ -int Force::inumeric(char *str) +int Force::inumeric(const char *file, int line, char *str) { int n = strlen(str); for (int i = 0; i < n; i++) { if (isdigit(str[i]) || str[i] == '-' || str[i] == '+') continue; - error->all(FLERR,"Expected integer parameter in input script or data file"); + error->all(file,line, + "Expected integer parameter in input script or data file"); } return atoi(str); diff --git a/src/force.h b/src/force.h index 0a84cd869b..d7165e9f06 100644 --- a/src/force.h +++ b/src/force.h @@ -95,8 +95,8 @@ class Force : protected Pointers { void set_special(int, char **); void bounds(char *, int, int &, int &); - double numeric(char *); - int inumeric(char *); + double numeric(const char *, int, char *); + int inumeric(const char *, int, char *); bigint memory_usage(); }; diff --git a/src/lattice.cpp b/src/lattice.cpp index 4fcba7cbf9..ab184a04f7 100644 --- a/src/lattice.cpp +++ b/src/lattice.cpp @@ -53,7 +53,7 @@ Lattice::Lattice(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp) if (style == NONE) { if (narg != 2) error->all(FLERR,"Illegal lattice command"); - xlattice = ylattice = zlattice = atof(arg[1]); + xlattice = ylattice = zlattice = force->numeric(FLERR,arg[1]); if (xlattice <= 0.0) error->all(FLERR,"Illegal lattice command"); return; } @@ -75,7 +75,7 @@ Lattice::Lattice(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp) // scale = conversion factor between lattice and box units if (narg < 2) error->all(FLERR,"Illegal lattice command"); - scale = atof(arg[1]); + scale = force->numeric(FLERR,arg[1]); if (scale <= 0.0) error->all(FLERR,"Illegal lattice command"); // set basis atoms for each style @@ -142,9 +142,9 @@ Lattice::Lattice(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp) while (iarg < narg) { if (strcmp(arg[iarg],"origin") == 0) { if (iarg+4 > narg) error->all(FLERR,"Illegal lattice command"); - origin[0] = atof(arg[iarg+1]); - origin[1] = atof(arg[iarg+2]); - origin[2] = atof(arg[iarg+3]); + origin[0] = force->numeric(FLERR,arg[iarg+1]); + origin[1] = force->numeric(FLERR,arg[iarg+2]); + origin[2] = force->numeric(FLERR,arg[iarg+3]); if (origin[0] < 0.0 || origin[0] >= 1.0 || origin[1] < 0.0 || origin[1] >= 1.0 || origin[2] < 0.0 || origin[2] >= 1.0) @@ -162,17 +162,17 @@ Lattice::Lattice(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp) if (dim == 0) orient = orientx; else if (dim == 1) orient = orienty; else if (dim == 2) orient = orientz; - orient[0] = force->inumeric(arg[iarg+2]); - orient[1] = force->inumeric(arg[iarg+3]); - orient[2] = force->inumeric(arg[iarg+4]); + orient[0] = force->inumeric(FLERR,arg[iarg+2]); + orient[1] = force->inumeric(FLERR,arg[iarg+3]); + orient[2] = force->inumeric(FLERR,arg[iarg+4]); iarg += 5; } else if (strcmp(arg[iarg],"spacing") == 0) { if (iarg+4 > narg) error->all(FLERR,"Illegal lattice command"); spaceflag = 1; - xlattice = atof(arg[iarg+1]); - ylattice = atof(arg[iarg+2]); - zlattice = atof(arg[iarg+3]); + xlattice = force->numeric(FLERR,arg[iarg+1]); + ylattice = force->numeric(FLERR,arg[iarg+2]); + zlattice = force->numeric(FLERR,arg[iarg+3]); iarg += 4; } else if (strcmp(arg[iarg],"a1") == 0) { @@ -180,27 +180,27 @@ Lattice::Lattice(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp) if (style != CUSTOM) error->all(FLERR, "Invalid option in lattice command for non-custom style"); - a1[0] = atof(arg[iarg+1]); - a1[1] = atof(arg[iarg+2]); - a1[2] = atof(arg[iarg+3]); + a1[0] = force->numeric(FLERR,arg[iarg+1]); + a1[1] = force->numeric(FLERR,arg[iarg+2]); + a1[2] = force->numeric(FLERR,arg[iarg+3]); iarg += 4; } else if (strcmp(arg[iarg],"a2") == 0) { if (iarg+4 > narg) error->all(FLERR,"Illegal lattice command"); if (style != CUSTOM) error->all(FLERR, "Invalid option in lattice command for non-custom style"); - a2[0] = atof(arg[iarg+1]); - a2[1] = atof(arg[iarg+2]); - a2[2] = atof(arg[iarg+3]); + a2[0] = force->numeric(FLERR,arg[iarg+1]); + a2[1] = force->numeric(FLERR,arg[iarg+2]); + a2[2] = force->numeric(FLERR,arg[iarg+3]); iarg += 4; } else if (strcmp(arg[iarg],"a3") == 0) { if (iarg+4 > narg) error->all(FLERR,"Illegal lattice command"); if (style != CUSTOM) error->all(FLERR, "Invalid option in lattice command for non-custom style"); - a3[0] = atof(arg[iarg+1]); - a3[1] = atof(arg[iarg+2]); - a3[2] = atof(arg[iarg+3]); + a3[0] = force->numeric(FLERR,arg[iarg+1]); + a3[1] = force->numeric(FLERR,arg[iarg+2]); + a3[2] = force->numeric(FLERR,arg[iarg+3]); iarg += 4; } else if (strcmp(arg[iarg],"basis") == 0) { @@ -208,9 +208,9 @@ Lattice::Lattice(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp) if (style != CUSTOM) error->all(FLERR, "Invalid option in lattice command for non-custom style"); - double x = atof(arg[iarg+1]); - double y = atof(arg[iarg+2]); - double z = atof(arg[iarg+3]); + double x = force->numeric(FLERR,arg[iarg+1]); + double y = force->numeric(FLERR,arg[iarg+2]); + double z = force->numeric(FLERR,arg[iarg+3]); if (x < 0.0 || x >= 1.0 || y < 0.0 || y >= 1.0 || z < 0.0 || z >= 1.0) error->all(FLERR,"Illegal lattice command"); add_basis(x,y,z); diff --git a/src/pair_born.cpp b/src/pair_born.cpp index cb54bf3855..289661e032 100644 --- a/src/pair_born.cpp +++ b/src/pair_born.cpp @@ -200,15 +200,15 @@ void PairBorn::coeff(int narg, char **arg) force->bounds(arg[0],atom->ntypes,ilo,ihi); force->bounds(arg[1],atom->ntypes,jlo,jhi); - double a_one = force->numeric(arg[2]); - double rho_one = force->numeric(arg[3]); - double sigma_one = force->numeric(arg[4]); + double a_one = force->numeric(FLERR,arg[2]); + double rho_one = force->numeric(FLERR,arg[3]); + double sigma_one = force->numeric(FLERR,arg[4]); if (rho_one <= 0) error->all(FLERR,"Incorrect args for pair coefficients"); - double c_one = force->numeric(arg[5]); - double d_one = force->numeric(arg[6]); + double c_one = force->numeric(FLERR,arg[5]); + double d_one = force->numeric(FLERR,arg[6]); double cut_one = cut_global; - if (narg == 8) cut_one = force->numeric(arg[7]); + if (narg == 8) cut_one = force->numeric(FLERR,arg[7]); int count = 0; for (int i = ilo; i <= ihi; i++) { diff --git a/src/pair_born_coul_wolf.cpp b/src/pair_born_coul_wolf.cpp index 33ff284d76..5ed0fca429 100644 --- a/src/pair_born_coul_wolf.cpp +++ b/src/pair_born_coul_wolf.cpp @@ -218,10 +218,10 @@ void PairBornCoulWolf::settings(int narg, char **arg) { if (narg < 2 || narg > 3) error->all(FLERR,"Illegal pair_style command"); - alf = force->numeric(arg[0]); - cut_lj_global = force->numeric(arg[1]); + alf = force->numeric(FLERR,arg[0]); + cut_lj_global = force->numeric(FLERR,arg[1]); if (narg == 2) cut_coul = cut_lj_global; - else cut_coul = force->numeric(arg[2]); + else cut_coul = force->numeric(FLERR,arg[2]); if (allocated) { int i,j; @@ -245,15 +245,15 @@ void PairBornCoulWolf::coeff(int narg, char **arg) force->bounds(arg[0],atom->ntypes,ilo,ihi); force->bounds(arg[1],atom->ntypes,jlo,jhi); - double a_one = force->numeric(arg[2]); - double rho_one = force->numeric(arg[3]); - double sigma_one = force->numeric(arg[4]); + double a_one = force->numeric(FLERR,arg[2]); + double rho_one = force->numeric(FLERR,arg[3]); + double sigma_one = force->numeric(FLERR,arg[4]); if (rho_one <= 0) error->all(FLERR,"Incorrect args for pair coefficients"); - double c_one = force->numeric(arg[5]); - double d_one = force->numeric(arg[6]); + double c_one = force->numeric(FLERR,arg[5]); + double d_one = force->numeric(FLERR,arg[6]); double cut_lj_one = cut_lj_global; - if (narg == 8) cut_lj_one = force->numeric(arg[7]); + if (narg == 8) cut_lj_one = force->numeric(FLERR,arg[7]); int count = 0; for (int i = ilo; i <= ihi; i++) { diff --git a/src/pair_buck.cpp b/src/pair_buck.cpp index 056a2b4f87..b53e3415b3 100644 --- a/src/pair_buck.cpp +++ b/src/pair_buck.cpp @@ -164,7 +164,7 @@ void PairBuck::settings(int narg, char **arg) { if (narg != 1) error->all(FLERR,"Illegal pair_style command"); - cut_global = force->numeric(arg[0]); + cut_global = force->numeric(FLERR,arg[0]); // reset cutoffs that have been explicitly set @@ -189,13 +189,13 @@ void PairBuck::coeff(int narg, char **arg) force->bounds(arg[0],atom->ntypes,ilo,ihi); force->bounds(arg[1],atom->ntypes,jlo,jhi); - double a_one = force->numeric(arg[2]); - double rho_one = force->numeric(arg[3]); + double a_one = force->numeric(FLERR,arg[2]); + double rho_one = force->numeric(FLERR,arg[3]); if (rho_one <= 0) error->all(FLERR,"Incorrect args for pair coefficients"); - double c_one = force->numeric(arg[4]); + double c_one = force->numeric(FLERR,arg[4]); double cut_one = cut_global; - if (narg == 6) cut_one = force->numeric(arg[5]); + if (narg == 6) cut_one = force->numeric(FLERR,arg[5]); int count = 0; for (int i = ilo; i <= ihi; i++) { diff --git a/src/pair_buck_coul_cut.cpp b/src/pair_buck_coul_cut.cpp index bd77c41b61..45226eed72 100644 --- a/src/pair_buck_coul_cut.cpp +++ b/src/pair_buck_coul_cut.cpp @@ -193,9 +193,9 @@ void PairBuckCoulCut::settings(int narg, char **arg) { if (narg < 1 || narg > 2) error->all(FLERR,"Illegal pair_style command"); - cut_lj_global = force->numeric(arg[0]); + cut_lj_global = force->numeric(FLERR,arg[0]); if (narg == 1) cut_coul_global = cut_lj_global; - else cut_coul_global = force->numeric(arg[1]); + else cut_coul_global = force->numeric(FLERR,arg[1]); // reset cutoffs that have been explicitly set @@ -223,15 +223,15 @@ void PairBuckCoulCut::coeff(int narg, char **arg) force->bounds(arg[0],atom->ntypes,ilo,ihi); force->bounds(arg[1],atom->ntypes,jlo,jhi); - double a_one = force->numeric(arg[2]); - double rho_one = force->numeric(arg[3]); + double a_one = force->numeric(FLERR,arg[2]); + double rho_one = force->numeric(FLERR,arg[3]); if (rho_one <= 0) error->all(FLERR,"Incorrect args for pair coefficients"); - double c_one = force->numeric(arg[4]); + double c_one = force->numeric(FLERR,arg[4]); double cut_lj_one = cut_lj_global; double cut_coul_one = cut_coul_global; - if (narg >= 6) cut_coul_one = cut_lj_one = force->numeric(arg[5]); - if (narg == 7) cut_coul_one = force->numeric(arg[6]); + if (narg >= 6) cut_coul_one = cut_lj_one = force->numeric(FLERR,arg[5]); + if (narg == 7) cut_coul_one = force->numeric(FLERR,arg[6]); int count = 0; for (int i = ilo; i <= ihi; i++) { diff --git a/src/pair_coul_cut.cpp b/src/pair_coul_cut.cpp index 2e4313f788..cd893a0d97 100644 --- a/src/pair_coul_cut.cpp +++ b/src/pair_coul_cut.cpp @@ -148,7 +148,7 @@ void PairCoulCut::settings(int narg, char **arg) { if (narg != 1) error->all(FLERR,"Illegal pair_style command"); - cut_global = force->numeric(arg[0]); + cut_global = force->numeric(FLERR,arg[0]); // reset cutoffs that have been explicitly set @@ -175,7 +175,7 @@ void PairCoulCut::coeff(int narg, char **arg) force->bounds(arg[1],atom->ntypes,jlo,jhi); double cut_one = cut_global; - if (narg == 3) cut_one = force->numeric(arg[2]); + if (narg == 3) cut_one = force->numeric(FLERR,arg[2]); int count = 0; for (int i = ilo; i <= ihi; i++) { diff --git a/src/pair_coul_debye.cpp b/src/pair_coul_debye.cpp index 81d8a9e905..150ab12fd1 100644 --- a/src/pair_coul_debye.cpp +++ b/src/pair_coul_debye.cpp @@ -116,8 +116,8 @@ void PairCoulDebye::settings(int narg, char **arg) { if (narg != 2) error->all(FLERR,"Illegal pair_style command"); - kappa = force->numeric(arg[0]); - cut_global = force->numeric(arg[1]); + kappa = force->numeric(FLERR,arg[0]); + cut_global = force->numeric(FLERR,arg[1]); // reset cutoffs that have been explicitly set diff --git a/src/pair_coul_dsf.cpp b/src/pair_coul_dsf.cpp index 85700f81f8..5cb156ea8d 100644 --- a/src/pair_coul_dsf.cpp +++ b/src/pair_coul_dsf.cpp @@ -174,8 +174,8 @@ void PairCoulDSF::settings(int narg, char **arg) { if (narg != 2) error->all(FLERR,"Illegal pair_style command"); - alpha = force->numeric(arg[0]); - cut_coul = force->numeric(arg[1]); + alpha = force->numeric(FLERR,arg[0]); + cut_coul = force->numeric(FLERR,arg[1]); } /* ---------------------------------------------------------------------- diff --git a/src/pair_coul_wolf.cpp b/src/pair_coul_wolf.cpp index 8cf821c2d7..81dd9a43e4 100644 --- a/src/pair_coul_wolf.cpp +++ b/src/pair_coul_wolf.cpp @@ -177,8 +177,8 @@ void PairCoulWolf::settings(int narg, char **arg) { if (narg != 2) error->all(FLERR,"Illegal pair_style command"); - alf = force->numeric(arg[0]); - cut_coul = force->numeric(arg[1]); + alf = force->numeric(FLERR,arg[0]); + cut_coul = force->numeric(FLERR,arg[1]); } /* ---------------------------------------------------------------------- diff --git a/src/pair_dpd.cpp b/src/pair_dpd.cpp index 04f216ec85..a30491743d 100644 --- a/src/pair_dpd.cpp +++ b/src/pair_dpd.cpp @@ -187,9 +187,9 @@ void PairDPD::settings(int narg, char **arg) { if (narg != 3) error->all(FLERR,"Illegal pair_style command"); - temperature = force->numeric(arg[0]); - cut_global = force->numeric(arg[1]); - seed = force->inumeric(arg[2]); + temperature = force->numeric(FLERR,arg[0]); + cut_global = force->numeric(FLERR,arg[1]); + seed = force->inumeric(FLERR,arg[2]); // initialize Marsaglia RNG with processor-unique seed @@ -220,11 +220,11 @@ void PairDPD::coeff(int narg, char **arg) force->bounds(arg[0],atom->ntypes,ilo,ihi); force->bounds(arg[1],atom->ntypes,jlo,jhi); - double a0_one = force->numeric(arg[2]); - double gamma_one = force->numeric(arg[3]); + double a0_one = force->numeric(FLERR,arg[2]); + double gamma_one = force->numeric(FLERR,arg[3]); double cut_one = cut_global; - if (narg == 5) cut_one = force->numeric(arg[4]); + if (narg == 5) cut_one = force->numeric(FLERR,arg[4]); int count = 0; for (int i = ilo; i <= ihi; i++) { diff --git a/src/pair_dpd_tstat.cpp b/src/pair_dpd_tstat.cpp index e09d332c8e..f3f7ecc1ca 100644 --- a/src/pair_dpd_tstat.cpp +++ b/src/pair_dpd_tstat.cpp @@ -140,10 +140,10 @@ void PairDPDTstat::settings(int narg, char **arg) { if (narg != 4) error->all(FLERR,"Illegal pair_style command"); - t_start = force->numeric(arg[0]); - t_stop = force->numeric(arg[1]); - cut_global = force->numeric(arg[2]); - seed = force->inumeric(arg[3]); + t_start = force->numeric(FLERR,arg[0]); + t_stop = force->numeric(FLERR,arg[1]); + cut_global = force->numeric(FLERR,arg[2]); + seed = force->inumeric(FLERR,arg[3]); temperature = t_start; @@ -178,10 +178,10 @@ void PairDPDTstat::coeff(int narg, char **arg) force->bounds(arg[1],atom->ntypes,jlo,jhi); double a0_one = 0.0; - double gamma_one = force->numeric(arg[2]); + double gamma_one = force->numeric(FLERR,arg[2]); double cut_one = cut_global; - if (narg == 4) cut_one = force->numeric(arg[3]); + if (narg == 4) cut_one = force->numeric(FLERR,arg[3]); int count = 0; for (int i = ilo; i <= ihi; i++) { diff --git a/src/pair_lj96_cut.cpp b/src/pair_lj96_cut.cpp index 1a845a3511..907a74efc5 100644 --- a/src/pair_lj96_cut.cpp +++ b/src/pair_lj96_cut.cpp @@ -434,7 +434,7 @@ void PairLJ96Cut::settings(int narg, char **arg) { if (narg != 1) error->all(FLERR,"Illegal pair_style command"); - cut_global = force->numeric(arg[0]); + cut_global = force->numeric(FLERR,arg[0]); // reset cutoffs that have been explicitly set diff --git a/src/pair_lj_cubic.cpp b/src/pair_lj_cubic.cpp index 2fd224239d..87c774c690 100644 --- a/src/pair_lj_cubic.cpp +++ b/src/pair_lj_cubic.cpp @@ -203,8 +203,8 @@ void PairLJCubic::coeff(int narg, char **arg) force->bounds(arg[0],atom->ntypes,ilo,ihi); force->bounds(arg[1],atom->ntypes,jlo,jhi); - double epsilon_one = force->numeric(arg[2]); - double sigma_one = force->numeric(arg[3]); + double epsilon_one = force->numeric(FLERR,arg[2]); + double sigma_one = force->numeric(FLERR,arg[3]); double rmin = sigma_one*RT6TWO; int count = 0; diff --git a/src/pair_lj_cut.cpp b/src/pair_lj_cut.cpp index 38a8261996..8e4219c53d 100644 --- a/src/pair_lj_cut.cpp +++ b/src/pair_lj_cut.cpp @@ -429,7 +429,7 @@ void PairLJCut::settings(int narg, char **arg) { if (narg != 1) error->all(FLERR,"Illegal pair_style command"); - cut_global = force->numeric(arg[0]); + cut_global = force->numeric(FLERR,arg[0]); // reset cutoffs that have been explicitly set @@ -455,11 +455,11 @@ void PairLJCut::coeff(int narg, char **arg) force->bounds(arg[0],atom->ntypes,ilo,ihi); force->bounds(arg[1],atom->ntypes,jlo,jhi); - double epsilon_one = force->numeric(arg[2]); - double sigma_one = force->numeric(arg[3]); + double epsilon_one = force->numeric(FLERR,arg[2]); + double sigma_one = force->numeric(FLERR,arg[3]); double cut_one = cut_global; - if (narg == 5) cut_one = force->numeric(arg[4]); + if (narg == 5) cut_one = force->numeric(FLERR,arg[4]); int count = 0; for (int i = ilo; i <= ihi; i++) { diff --git a/src/pair_lj_cut_coul_cut.cpp b/src/pair_lj_cut_coul_cut.cpp index cebae3d975..98eaecf63e 100644 --- a/src/pair_lj_cut_coul_cut.cpp +++ b/src/pair_lj_cut_coul_cut.cpp @@ -186,9 +186,9 @@ void PairLJCutCoulCut::settings(int narg, char **arg) { if (narg < 1 || narg > 2) error->all(FLERR,"Illegal pair_style command"); - cut_lj_global = force->numeric(arg[0]); + cut_lj_global = force->numeric(FLERR,arg[0]); if (narg == 1) cut_coul_global = cut_lj_global; - else cut_coul_global = force->numeric(arg[1]); + else cut_coul_global = force->numeric(FLERR,arg[1]); // reset cutoffs that have been explicitly set @@ -217,13 +217,13 @@ void PairLJCutCoulCut::coeff(int narg, char **arg) force->bounds(arg[0],atom->ntypes,ilo,ihi); force->bounds(arg[1],atom->ntypes,jlo,jhi); - double epsilon_one = force->numeric(arg[2]); - double sigma_one = force->numeric(arg[3]); + double epsilon_one = force->numeric(FLERR,arg[2]); + double sigma_one = force->numeric(FLERR,arg[3]); double cut_lj_one = cut_lj_global; double cut_coul_one = cut_coul_global; - if (narg >= 5) cut_coul_one = cut_lj_one = force->numeric(arg[4]); - if (narg == 6) cut_coul_one = force->numeric(arg[5]); + if (narg >= 5) cut_coul_one = cut_lj_one = force->numeric(FLERR,arg[4]); + if (narg == 6) cut_coul_one = force->numeric(FLERR,arg[5]); int count = 0; for (int i = ilo; i <= ihi; i++) { diff --git a/src/pair_lj_cut_coul_debye.cpp b/src/pair_lj_cut_coul_debye.cpp index 7a892ad7f7..44f2b395b2 100644 --- a/src/pair_lj_cut_coul_debye.cpp +++ b/src/pair_lj_cut_coul_debye.cpp @@ -133,10 +133,10 @@ void PairLJCutCoulDebye::settings(int narg, char **arg) { if (narg < 2 || narg > 3) error->all(FLERR,"Illegal pair_style command"); - kappa = force->numeric(arg[0]); - cut_lj_global = force->numeric(arg[1]); + kappa = force->numeric(FLERR,arg[0]); + cut_lj_global = force->numeric(FLERR,arg[1]); if (narg == 2) cut_coul_global = cut_lj_global; - else cut_coul_global = force->numeric(arg[2]); + else cut_coul_global = force->numeric(FLERR,arg[2]); // reset cutoffs that were previously set from data file diff --git a/src/pair_lj_cut_coul_dsf.cpp b/src/pair_lj_cut_coul_dsf.cpp index 4f89a14ddc..63ec7b002b 100644 --- a/src/pair_lj_cut_coul_dsf.cpp +++ b/src/pair_lj_cut_coul_dsf.cpp @@ -207,9 +207,9 @@ void PairLJCutCoulDSF::settings(int narg, char **arg) { if (narg != 3) error->all(FLERR,"Illegal pair_style command"); - alpha = force->numeric(arg[0]); - cut_lj_global = force->numeric(arg[1]); - cut_coul = force->numeric(arg[2]); + alpha = force->numeric(FLERR,arg[0]); + cut_lj_global = force->numeric(FLERR,arg[1]); + cut_coul = force->numeric(FLERR,arg[2]); // reset cutoffs that have been explicitly set @@ -236,11 +236,11 @@ void PairLJCutCoulDSF::coeff(int narg, char **arg) force->bounds(arg[0],atom->ntypes,ilo,ihi); force->bounds(arg[1],atom->ntypes,jlo,jhi); - double epsilon_one = force->numeric(arg[2]); - double sigma_one = force->numeric(arg[3]); + double epsilon_one = force->numeric(FLERR,arg[2]); + double sigma_one = force->numeric(FLERR,arg[3]); double cut_lj_one = cut_lj_global; - if (narg == 5) cut_lj_one = force->numeric(arg[4]); + if (narg == 5) cut_lj_one = force->numeric(FLERR,arg[4]); int count = 0; for (int i = ilo; i <= ihi; i++) { diff --git a/src/pair_lj_expand.cpp b/src/pair_lj_expand.cpp index 6b0175f7bf..02e148fe4e 100644 --- a/src/pair_lj_expand.cpp +++ b/src/pair_lj_expand.cpp @@ -170,7 +170,7 @@ void PairLJExpand::settings(int narg, char **arg) { if (narg != 1) error->all(FLERR,"Illegal pair_style command"); - cut_global = force->numeric(arg[0]); + cut_global = force->numeric(FLERR,arg[0]); // reset cutoffs that have been explicitly set @@ -195,12 +195,12 @@ void PairLJExpand::coeff(int narg, char **arg) force->bounds(arg[0],atom->ntypes,ilo,ihi); force->bounds(arg[1],atom->ntypes,jlo,jhi); - double epsilon_one = force->numeric(arg[2]); - double sigma_one = force->numeric(arg[3]); - double shift_one = force->numeric(arg[4]); + double epsilon_one = force->numeric(FLERR,arg[2]); + double sigma_one = force->numeric(FLERR,arg[3]); + double shift_one = force->numeric(FLERR,arg[4]); double cut_one = cut_global; - if (narg == 6) cut_one = force->numeric(arg[5]); + if (narg == 6) cut_one = force->numeric(FLERR,arg[5]); int count = 0; for (int i = ilo; i <= ihi; i++) { diff --git a/src/pair_lj_gromacs.cpp b/src/pair_lj_gromacs.cpp index f62e2e879a..c2d96abd4b 100644 --- a/src/pair_lj_gromacs.cpp +++ b/src/pair_lj_gromacs.cpp @@ -188,8 +188,8 @@ void PairLJGromacs::settings(int narg, char **arg) { if (narg != 2) error->all(FLERR,"Illegal pair_style command"); - cut_inner_global = force->numeric(arg[0]); - cut_global = force->numeric(arg[1]); + cut_inner_global = force->numeric(FLERR,arg[0]); + cut_global = force->numeric(FLERR,arg[1]); if (cut_inner_global <= 0.0 || cut_inner_global > cut_global) error->all(FLERR,"Illegal pair_style command"); @@ -221,14 +221,14 @@ void PairLJGromacs::coeff(int narg, char **arg) force->bounds(arg[0],atom->ntypes,ilo,ihi); force->bounds(arg[1],atom->ntypes,jlo,jhi); - double epsilon_one = force->numeric(arg[2]); - double sigma_one = force->numeric(arg[3]); + double epsilon_one = force->numeric(FLERR,arg[2]); + double sigma_one = force->numeric(FLERR,arg[3]); double cut_inner_one = cut_inner_global; double cut_one = cut_global; if (narg == 6) { - cut_inner_one = force->numeric(arg[4]); - cut_one = force->numeric(arg[5]); + cut_inner_one = force->numeric(FLERR,arg[4]); + cut_one = force->numeric(FLERR,arg[5]); } if (cut_inner_one <= 0.0 || cut_inner_one > cut_one) diff --git a/src/pair_lj_gromacs_coul_gromacs.cpp b/src/pair_lj_gromacs_coul_gromacs.cpp index 7f973708e3..c5d3bc580d 100644 --- a/src/pair_lj_gromacs_coul_gromacs.cpp +++ b/src/pair_lj_gromacs_coul_gromacs.cpp @@ -216,14 +216,14 @@ void PairLJGromacsCoulGromacs::settings(int narg, char **arg) if (narg != 2 && narg != 4) error->all(FLERR,"Illegal pair_style command"); - cut_lj_inner = force->numeric(arg[0]); - cut_lj = force->numeric(arg[1]); + cut_lj_inner = force->numeric(FLERR,arg[0]); + cut_lj = force->numeric(FLERR,arg[1]); if (narg == 2) { cut_coul_inner = cut_lj_inner; cut_coul = cut_lj; } else { - cut_coul_inner = force->numeric(arg[2]); - cut_coul = force->numeric(arg[3]); + cut_coul_inner = force->numeric(FLERR,arg[2]); + cut_coul = force->numeric(FLERR,arg[3]); } if (cut_lj_inner <= 0.0 || cut_coul_inner < 0.0) @@ -245,8 +245,8 @@ void PairLJGromacsCoulGromacs::coeff(int narg, char **arg) force->bounds(arg[0],atom->ntypes,ilo,ihi); force->bounds(arg[1],atom->ntypes,jlo,jhi); - double epsilon_one = force->numeric(arg[2]); - double sigma_one = force->numeric(arg[3]); + double epsilon_one = force->numeric(FLERR,arg[2]); + double sigma_one = force->numeric(FLERR,arg[3]); int count = 0; for (int i = ilo; i <= ihi; i++) { diff --git a/src/pair_lj_smooth.cpp b/src/pair_lj_smooth.cpp index 3465c3ca19..b75d3ed002 100644 --- a/src/pair_lj_smooth.cpp +++ b/src/pair_lj_smooth.cpp @@ -192,8 +192,8 @@ void PairLJSmooth::settings(int narg, char **arg) { if (narg != 2) error->all(FLERR,"Illegal pair_style command"); - cut_inner_global = force->numeric(arg[0]); - cut_global = force->numeric(arg[1]); + cut_inner_global = force->numeric(FLERR,arg[0]); + cut_global = force->numeric(FLERR,arg[1]); if (cut_inner_global <= 0.0 || cut_inner_global > cut_global) error->all(FLERR,"Illegal pair_style command"); @@ -225,14 +225,14 @@ void PairLJSmooth::coeff(int narg, char **arg) force->bounds(arg[0],atom->ntypes,ilo,ihi); force->bounds(arg[1],atom->ntypes,jlo,jhi); - double epsilon_one = force->numeric(arg[2]); - double sigma_one = force->numeric(arg[3]); + double epsilon_one = force->numeric(FLERR,arg[2]); + double sigma_one = force->numeric(FLERR,arg[3]); double cut_inner_one = cut_inner_global; double cut_one = cut_global; if (narg == 6) { - cut_inner_one = force->numeric(arg[4]); - cut_one = force->numeric(arg[5]); + cut_inner_one = force->numeric(FLERR,arg[4]); + cut_one = force->numeric(FLERR,arg[5]); } if (cut_inner_one <= 0.0 || cut_inner_one > cut_one) diff --git a/src/pair_mie_cut.cpp b/src/pair_mie_cut.cpp index 6ae35c5204..7cb59b013f 100644 --- a/src/pair_mie_cut.cpp +++ b/src/pair_mie_cut.cpp @@ -440,7 +440,7 @@ void PairMIECut::settings(int narg, char **arg) { if (narg != 1) error->all(FLERR,"Illegal pair_style command"); - cut_global = force->numeric(arg[0]); + cut_global = force->numeric(FLERR,arg[0]); // reset cutoffs that have been explicitly set @@ -466,13 +466,13 @@ void PairMIECut::coeff(int narg, char **arg) force->bounds(arg[0],atom->ntypes,ilo,ihi); force->bounds(arg[1],atom->ntypes,jlo,jhi); - double epsilon_one = force->numeric(arg[2]); - double sigma_one = force->numeric(arg[3]); - double gamR_one = force->numeric(arg[4]); - double gamA_one = force->numeric(arg[5]); + double epsilon_one = force->numeric(FLERR,arg[2]); + double sigma_one = force->numeric(FLERR,arg[3]); + double gamR_one = force->numeric(FLERR,arg[4]); + double gamA_one = force->numeric(FLERR,arg[5]); double cut_one = cut_global; - if (narg == 7) cut_one = force->numeric(arg[6]); + if (narg == 7) cut_one = force->numeric(FLERR,arg[6]); int count = 0; for (int i = ilo; i <= ihi; i++) { diff --git a/src/pair_morse.cpp b/src/pair_morse.cpp index 080f19fe5e..21675470ba 100644 --- a/src/pair_morse.cpp +++ b/src/pair_morse.cpp @@ -154,7 +154,7 @@ void PairMorse::settings(int narg, char **arg) { if (narg != 1) error->all(FLERR,"Illegal pair_style command"); - cut_global = force->numeric(arg[0]); + cut_global = force->numeric(FLERR,arg[0]); // reset cutoffs that have been explicitly set @@ -179,12 +179,12 @@ void PairMorse::coeff(int narg, char **arg) force->bounds(arg[0],atom->ntypes,ilo,ihi); force->bounds(arg[1],atom->ntypes,jlo,jhi); - double d0_one = force->numeric(arg[2]); - double alpha_one = force->numeric(arg[3]); - double r0_one = force->numeric(arg[4]); + double d0_one = force->numeric(FLERR,arg[2]); + double alpha_one = force->numeric(FLERR,arg[3]); + double r0_one = force->numeric(FLERR,arg[4]); double cut_one = cut_global; - if (narg == 6) cut_one = force->numeric(arg[5]); + if (narg == 6) cut_one = force->numeric(FLERR,arg[5]); int count = 0; for (int i = ilo; i <= ihi; i++) { diff --git a/src/pair_soft.cpp b/src/pair_soft.cpp index 5782b20e05..a7d36416d4 100644 --- a/src/pair_soft.cpp +++ b/src/pair_soft.cpp @@ -148,7 +148,7 @@ void PairSoft::settings(int narg, char **arg) { if (narg != 1) error->all(FLERR,"Illegal pair_style command"); - cut_global = force->numeric(arg[0]); + cut_global = force->numeric(FLERR,arg[0]); // reset cutoffs that have been explicitly set @@ -174,10 +174,10 @@ void PairSoft::coeff(int narg, char **arg) force->bounds(arg[0],atom->ntypes,ilo,ihi); force->bounds(arg[1],atom->ntypes,jlo,jhi); - double prefactor_one = force->numeric(arg[2]); + double prefactor_one = force->numeric(FLERR,arg[2]); double cut_one = cut_global; - if (narg == 4) cut_one = force->numeric(arg[3]); + if (narg == 4) cut_one = force->numeric(FLERR,arg[3]); int count = 0; for (int i = ilo; i <= ihi; i++) { diff --git a/src/pair_table.cpp b/src/pair_table.cpp index 9d7d806028..13600a047a 100644 --- a/src/pair_table.cpp +++ b/src/pair_table.cpp @@ -206,7 +206,7 @@ void PairTable::settings(int narg, char **arg) else if (strcmp(arg[0],"bitmap") == 0) tabstyle = BITMAP; else error->all(FLERR,"Unknown table style in pair_style command"); - tablength = force->inumeric(arg[1]); + tablength = force->inumeric(FLERR,arg[1]); if (tablength < 2) error->all(FLERR,"Illegal number of pair table entries"); // optional keywords @@ -263,7 +263,7 @@ void PairTable::coeff(int narg, char **arg) // set table cutoff - if (narg == 5) tb->cut = force->numeric(arg[4]); + if (narg == 5) tb->cut = force->numeric(FLERR,arg[4]); else if (tb->rflag) tb->cut = tb->rhi; else tb->cut = tb->rfile[tb->ninput-1]; diff --git a/src/pair_yukawa.cpp b/src/pair_yukawa.cpp index e7682dacb4..bb4e4af242 100644 --- a/src/pair_yukawa.cpp +++ b/src/pair_yukawa.cpp @@ -151,8 +151,8 @@ void PairYukawa::settings(int narg, char **arg) { if (narg != 2) error->all(FLERR,"Illegal pair_style command"); - kappa = force->numeric(arg[0]); - cut_global = force->numeric(arg[1]); + kappa = force->numeric(FLERR,arg[0]); + cut_global = force->numeric(FLERR,arg[1]); // reset cutoffs that have been explicitly set @@ -178,10 +178,10 @@ void PairYukawa::coeff(int narg, char **arg) force->bounds(arg[0],atom->ntypes,ilo,ihi); force->bounds(arg[1],atom->ntypes,jlo,jhi); - double a_one = force->numeric(arg[2]); + double a_one = force->numeric(FLERR,arg[2]); double cut_one = cut_global; - if (narg == 4) cut_one = force->numeric(arg[3]); + if (narg == 4) cut_one = force->numeric(FLERR,arg[3]); int count = 0; for (int i = ilo; i <= ihi; i++) { From b92fa00337d0f3af54634fae3c7343e9db4e3a88 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Thu, 27 Jun 2013 20:15:36 +0000 Subject: [PATCH 06/38] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10104 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- src/MANYBODY/pair_adp.cpp | 1 + src/MANYBODY/pair_airebo.cpp | 1 + src/MANYBODY/pair_bop.cpp | 2 ++ src/MANYBODY/pair_comb.cpp | 1 + src/MANYBODY/pair_eam.cpp | 1 + src/MANYBODY/pair_eam_alloy.cpp | 1 + src/MANYBODY/pair_eam_fs.cpp | 1 + src/MANYBODY/pair_eim.cpp | 1 + src/MANYBODY/pair_lcbop.cpp | 1 + src/MANYBODY/pair_sw.cpp | 1 + src/MANYBODY/pair_tersoff.cpp | 1 + src/MEAM/pair_meam.cpp | 1 + src/REAX/pair_reax.cpp | 1 + src/USER-MISC/pair_edip.cpp | 1 + src/USER-MISC/pair_meam_spline.cpp | 1 + src/USER-MISC/pair_meam_sw_spline.cpp | 1 + src/USER-MISC/pair_tersoff_table.cpp | 1 + src/USER-REAXC/pair_reax_c.cpp | 1 + src/pair.cpp | 19 ++++++++++++++++++- src/pair.h | 1 + 20 files changed, 38 insertions(+), 1 deletion(-) diff --git a/src/MANYBODY/pair_adp.cpp b/src/MANYBODY/pair_adp.cpp index 90d6eab223..4939965528 100644 --- a/src/MANYBODY/pair_adp.cpp +++ b/src/MANYBODY/pair_adp.cpp @@ -66,6 +66,7 @@ PairADP::PairADP(LAMMPS *lmp) : Pair(lmp) single_enable = 0; one_coeff = 1; + manybody_flag = 1; } /* ---------------------------------------------------------------------- diff --git a/src/MANYBODY/pair_airebo.cpp b/src/MANYBODY/pair_airebo.cpp index 28939dbeb3..8665b736a9 100644 --- a/src/MANYBODY/pair_airebo.cpp +++ b/src/MANYBODY/pair_airebo.cpp @@ -58,6 +58,7 @@ PairAIREBO::PairAIREBO(LAMMPS *lmp) : Pair(lmp) maxpage = 0; pages = NULL; nC = nH = NULL; + manybody_flag = 1; } /* ---------------------------------------------------------------------- diff --git a/src/MANYBODY/pair_bop.cpp b/src/MANYBODY/pair_bop.cpp index a66fa34d41..3410e6c3f2 100644 --- a/src/MANYBODY/pair_bop.cpp +++ b/src/MANYBODY/pair_bop.cpp @@ -62,6 +62,8 @@ PairBOP::PairBOP(LAMMPS *lmp) : Pair(lmp) { single_enable = 0; one_coeff = 1; + manybody_flag = 1; + map = NULL; pi_a = NULL; pro_delta = NULL; diff --git a/src/MANYBODY/pair_comb.cpp b/src/MANYBODY/pair_comb.cpp index f6170bdf6c..2a071b91ad 100644 --- a/src/MANYBODY/pair_comb.cpp +++ b/src/MANYBODY/pair_comb.cpp @@ -50,6 +50,7 @@ PairComb::PairComb(LAMMPS *lmp) : Pair(lmp) single_enable = 0; restartinfo = 0; one_coeff = 1; + manybody_flag = 1; nmax = 0; NCo = NULL; diff --git a/src/MANYBODY/pair_eam.cpp b/src/MANYBODY/pair_eam.cpp index 5e5f8f3930..629620101e 100644 --- a/src/MANYBODY/pair_eam.cpp +++ b/src/MANYBODY/pair_eam.cpp @@ -37,6 +37,7 @@ using namespace LAMMPS_NS; PairEAM::PairEAM(LAMMPS *lmp) : Pair(lmp) { restartinfo = 0; + manybody_flag = 1; nmax = 0; rho = NULL; diff --git a/src/MANYBODY/pair_eam_alloy.cpp b/src/MANYBODY/pair_eam_alloy.cpp index 318d6421e6..6e46f6edb9 100644 --- a/src/MANYBODY/pair_eam_alloy.cpp +++ b/src/MANYBODY/pair_eam_alloy.cpp @@ -33,6 +33,7 @@ using namespace LAMMPS_NS; PairEAMAlloy::PairEAMAlloy(LAMMPS *lmp) : PairEAM(lmp) { one_coeff = 1; + manybody_flag = 1; } /* ---------------------------------------------------------------------- diff --git a/src/MANYBODY/pair_eam_fs.cpp b/src/MANYBODY/pair_eam_fs.cpp index 875822fd5c..80f4239928 100644 --- a/src/MANYBODY/pair_eam_fs.cpp +++ b/src/MANYBODY/pair_eam_fs.cpp @@ -33,6 +33,7 @@ using namespace LAMMPS_NS; PairEAMFS::PairEAMFS(LAMMPS *lmp) : PairEAM(lmp) { one_coeff = 1; + manybody_flag = 1; } /* ---------------------------------------------------------------------- diff --git a/src/MANYBODY/pair_eim.cpp b/src/MANYBODY/pair_eim.cpp index f4418a25d2..f4f3fcc653 100644 --- a/src/MANYBODY/pair_eim.cpp +++ b/src/MANYBODY/pair_eim.cpp @@ -39,6 +39,7 @@ PairEIM::PairEIM(LAMMPS *lmp) : Pair(lmp) single_enable = 0; restartinfo = 0; one_coeff = 1; + manybody_flag = 1; setfl = NULL; nmax = 0; diff --git a/src/MANYBODY/pair_lcbop.cpp b/src/MANYBODY/pair_lcbop.cpp index 0de291b286..06f04b1f2f 100644 --- a/src/MANYBODY/pair_lcbop.cpp +++ b/src/MANYBODY/pair_lcbop.cpp @@ -46,6 +46,7 @@ using namespace MathConst; PairLCBOP::PairLCBOP(LAMMPS *lmp) : Pair(lmp) { single_enable = 0; one_coeff = 1; + manybody_flag = 1; ghostneigh = 1; maxlocal = 0; diff --git a/src/MANYBODY/pair_sw.cpp b/src/MANYBODY/pair_sw.cpp index 7af668d37f..5efc5b7c64 100755 --- a/src/MANYBODY/pair_sw.cpp +++ b/src/MANYBODY/pair_sw.cpp @@ -43,6 +43,7 @@ PairSW::PairSW(LAMMPS *lmp) : Pair(lmp) single_enable = 0; restartinfo = 0; one_coeff = 1; + manybody_flag = 1; nelements = 0; elements = NULL; diff --git a/src/MANYBODY/pair_tersoff.cpp b/src/MANYBODY/pair_tersoff.cpp index 6c3c006b12..9e90a8902b 100755 --- a/src/MANYBODY/pair_tersoff.cpp +++ b/src/MANYBODY/pair_tersoff.cpp @@ -44,6 +44,7 @@ PairTersoff::PairTersoff(LAMMPS *lmp) : Pair(lmp) single_enable = 0; restartinfo = 0; one_coeff = 1; + manybody_flag = 1; nelements = 0; elements = NULL; diff --git a/src/MEAM/pair_meam.cpp b/src/MEAM/pair_meam.cpp index 4a3b15898c..bdfc9ea159 100644 --- a/src/MEAM/pair_meam.cpp +++ b/src/MEAM/pair_meam.cpp @@ -49,6 +49,7 @@ PairMEAM::PairMEAM(LAMMPS *lmp) : Pair(lmp) single_enable = 0; restartinfo = 0; one_coeff = 1; + manybody_flag = 1; nmax = 0; rho = rho0 = rho1 = rho2 = rho3 = frhop = NULL; diff --git a/src/REAX/pair_reax.cpp b/src/REAX/pair_reax.cpp index 341aba65d7..e8db8a2a3d 100644 --- a/src/REAX/pair_reax.cpp +++ b/src/REAX/pair_reax.cpp @@ -48,6 +48,7 @@ PairREAX::PairREAX(LAMMPS *lmp) : Pair(lmp) single_enable = 0; restartinfo = 0; one_coeff = 1; + manybody_flag = 1; no_virial_fdotr_compute = 1; nextra = 14; diff --git a/src/USER-MISC/pair_edip.cpp b/src/USER-MISC/pair_edip.cpp index 47585562e2..bc0d75adfd 100755 --- a/src/USER-MISC/pair_edip.cpp +++ b/src/USER-MISC/pair_edip.cpp @@ -55,6 +55,7 @@ PairEDIP::PairEDIP(LAMMPS *lmp) : Pair(lmp) single_enable = 0; restartinfo = 0; one_coeff = 1; + manybody_flag = 1; nelements = 0; elements = NULL; diff --git a/src/USER-MISC/pair_meam_spline.cpp b/src/USER-MISC/pair_meam_spline.cpp index 24ca5d0a67..1684bed227 100644 --- a/src/USER-MISC/pair_meam_spline.cpp +++ b/src/USER-MISC/pair_meam_spline.cpp @@ -49,6 +49,7 @@ PairMEAMSpline::PairMEAMSpline(LAMMPS *lmp) : Pair(lmp) single_enable = 0; restartinfo = 0; one_coeff = 1; + manybody_flag = 1; nelements = 0; elements = NULL; diff --git a/src/USER-MISC/pair_meam_sw_spline.cpp b/src/USER-MISC/pair_meam_sw_spline.cpp index bf3917a769..d0385ab010 100644 --- a/src/USER-MISC/pair_meam_sw_spline.cpp +++ b/src/USER-MISC/pair_meam_sw_spline.cpp @@ -47,6 +47,7 @@ PairMEAMSWSpline::PairMEAMSWSpline(LAMMPS *lmp) : Pair(lmp) single_enable = 0; restartinfo = 0; one_coeff = 1; + manybody_flag = 1; nelements = 0; elements = NULL; diff --git a/src/USER-MISC/pair_tersoff_table.cpp b/src/USER-MISC/pair_tersoff_table.cpp index ce25a86393..f9940d8d86 100644 --- a/src/USER-MISC/pair_tersoff_table.cpp +++ b/src/USER-MISC/pair_tersoff_table.cpp @@ -56,6 +56,7 @@ PairTersoffTable::PairTersoffTable(LAMMPS *lmp) : Pair(lmp) { single_enable = 0; one_coeff = 1; + manybody_flag = 1; nelements = 0; elements = NULL; diff --git a/src/USER-REAXC/pair_reax_c.cpp b/src/USER-REAXC/pair_reax_c.cpp index d4945afee6..1f5ee66a97 100644 --- a/src/USER-REAXC/pair_reax_c.cpp +++ b/src/USER-REAXC/pair_reax_c.cpp @@ -61,6 +61,7 @@ PairReaxC::PairReaxC(LAMMPS *lmp) : Pair(lmp) single_enable = 0; restartinfo = 0; one_coeff = 1; + manybody_flag = 1; ghostneigh = 1; system = (reax_system *) diff --git a/src/pair.cpp b/src/pair.cpp index 3908dbb324..5efa8dd602 100644 --- a/src/pair.cpp +++ b/src/pair.cpp @@ -71,6 +71,7 @@ Pair::Pair(LAMMPS *lmp) : Pointers(lmp) // pair_modify settings compute_flag = 1; + manybody_flag = 0; offset_flag = 0; mix_flag = GEOMETRIC; tail_flag = 0; @@ -172,11 +173,27 @@ void Pair::init() if (tail_flag && domain->nonperiodic && comm->me == 0) error->warning(FLERR,"Using pair tail corrections with nonperiodic system"); - if (!allocated) error->all(FLERR,"All pair coeffs are not set"); + // for manybody potentials + // check if bonded exclusions could invalidate the neighbor list + + if (manybody_flag && atom->molecular) { + int flag = 0; + if (atom->nbonds > 0 && force->special_lj[1] == 0.0 && + force->special_coul[1] == 0.0) flag = 1; + if (atom->nangles > 0 && force->special_lj[2] == 0.0 && + force->special_coul[2] == 0.0) flag = 1; + if (atom->ndihedrals > 0 && force->special_lj[3] == 0.0 && + force->special_coul[3] == 0.0) flag = 1; + if (flag && comm->me == 0) + error->warning(FLERR,"Using a manybody potential with " + "bonds/angles/dihedrals and special_bond exclusions"); + } // I,I coeffs must be set // init_one() will check if I,J is set explicitly or inferred by mixing + if (!allocated) error->all(FLERR,"All pair coeffs are not set"); + for (i = 1; i <= atom->ntypes; i++) if (setflag[i][i] == 0) error->all(FLERR,"All pair coeffs are not set"); diff --git a/src/pair.h b/src/pair.h index 72eb257c85..e1cea71ddb 100644 --- a/src/pair.h +++ b/src/pair.h @@ -95,6 +95,7 @@ class Pair : protected Pointers { unsigned int datamask_ext; int compute_flag; // 0 if skip compute() + int manybody_flag; // 1 if abort for manybody style with bonds Pair(class LAMMPS *); virtual ~Pair(); From 77866dd57800ad37660a24ba25cdc4525128b580 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Thu, 27 Jun 2013 20:20:27 +0000 Subject: [PATCH 07/38] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10105 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- src/pair.h | 2 +- src/pair_hybrid.cpp | 2 ++ 2 files changed, 3 insertions(+), 1 deletion(-) diff --git a/src/pair.h b/src/pair.h index e1cea71ddb..89e3c4e365 100644 --- a/src/pair.h +++ b/src/pair.h @@ -46,6 +46,7 @@ class Pair : protected Pointers { int restartinfo; // 1 if pair style writes restart info int respa_enable; // 1 if inner/middle/outer rRESPA routines int one_coeff; // 1 if allows only one coeff * * call + int manybody_flag; // 1 if a manybody potential int no_virial_fdotr_compute; // 1 if does not invoke virial_fdotr_compute() int writedata; // 1 if writes coeffs to data file int ghostneigh; // 1 if pair style needs neighbors of ghosts @@ -95,7 +96,6 @@ class Pair : protected Pointers { unsigned int datamask_ext; int compute_flag; // 0 if skip compute() - int manybody_flag; // 1 if abort for manybody style with bonds Pair(class LAMMPS *); virtual ~Pair(); diff --git a/src/pair_hybrid.cpp b/src/pair_hybrid.cpp index 8821c2cb4b..f40345dfb7 100644 --- a/src/pair_hybrid.cpp +++ b/src/pair_hybrid.cpp @@ -285,6 +285,7 @@ void PairHybrid::flags() // single_enable = 1 if any sub-style is set // respa_enable = 1 if any sub-style is set + // manybody_flag = 1 if any sub-style is set // no_virial_fdotr_compute = 1 if any sub-style is set // ghostneigh = 1 if any sub-style is set // ewaldflag, pppmflag, msmflag, dispersionflag, tip4pflag = 1 @@ -294,6 +295,7 @@ void PairHybrid::flags() for (m = 0; m < nstyles; m++) { if (styles[m]->single_enable) single_enable = 1; if (styles[m]->respa_enable) respa_enable = 1; + if (styles[m]->manybody_flag) manybody_flag = 1; if (styles[m]->no_virial_fdotr_compute) no_virial_fdotr_compute = 1; if (styles[m]->ghostneigh) ghostneigh = 1; if (styles[m]->ewaldflag) ewaldflag = 1; From 34b028f059a5861fec0716543a4eeb421fd1aef5 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Thu, 27 Jun 2013 21:24:14 +0000 Subject: [PATCH 08/38] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10107 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- src/MOLECULE/pair_hbond_dreiding_lj.cpp | 27 ++++++++++++++-------- src/MOLECULE/pair_hbond_dreiding_morse.cpp | 25 ++++++++++++-------- 2 files changed, 32 insertions(+), 20 deletions(-) diff --git a/src/MOLECULE/pair_hbond_dreiding_lj.cpp b/src/MOLECULE/pair_hbond_dreiding_lj.cpp index 575836fe6d..381629e161 100644 --- a/src/MOLECULE/pair_hbond_dreiding_lj.cpp +++ b/src/MOLECULE/pair_hbond_dreiding_lj.cpp @@ -79,8 +79,8 @@ void PairHbondDreidingLJ::compute(int eflag, int vflag) { int i,j,k,m,ii,jj,kk,inum,jnum,knum,itype,jtype,ktype; double delx,dely,delz,rsq,rsq1,rsq2,r1,r2; - double factor_hb,force_angle,force_kernel,evdwl,eng_lj,ehbond; - double c,s,a,b,ac,a11,a12,a22,vx1,vx2,vy1,vy2,vz1,vz2; + double factor_hb,force_angle,force_kernel,evdwl,eng_lj,ehbond,force_switch; + double c,s,a,b,ac,a11,a12,a22,vx1,vx2,vy1,vy2,vz1,vz2,d; double fi[3],fj[3],delr1[3],delr2[3]; double r2inv,r10inv; double switch1,switch2; @@ -175,14 +175,20 @@ void PairHbondDreidingLJ::compute(int eflag, int vflag) powint(c,pm.ap-1)*s; eng_lj = r10inv*(pm.lj3*r2inv - pm.lj4); + + force_switch=0.0; + if (rsq > pm.cut_innersq) { switch1 = (pm.cut_outersq-rsq) * (pm.cut_outersq-rsq) * (pm.cut_outersq + 2.0*rsq - 3.0*pm.cut_innersq) / pm.denom_vdw; switch2 = 12.0*rsq * (pm.cut_outersq-rsq) * (rsq-pm.cut_innersq) / pm.denom_vdw; - force_kernel = force_kernel*switch1 + eng_lj*switch2; - eng_lj *= switch1; + + force_kernel *= switch1; + force_angle *= switch1; + force_switch = eng_lj*switch2/rsq; + eng_lj *= switch1; } if (eflag) { @@ -193,6 +199,7 @@ void PairHbondDreidingLJ::compute(int eflag, int vflag) a = factor_hb*force_angle/s; b = factor_hb*force_kernel; + d = factor_hb*force_switch; a11 = a*c / rsq1; a12 = -a / (r1*r2); @@ -205,12 +212,12 @@ void PairHbondDreidingLJ::compute(int eflag, int vflag) vz1 = a11*delr1[2] + a12*delr2[2]; vz2 = a22*delr2[2] + a12*delr1[2]; - fi[0] = vx1 + b*delx; - fi[1] = vy1 + b*dely; - fi[2] = vz1 + b*delz; - fj[0] = vx2 - b*delx; - fj[1] = vy2 - b*dely; - fj[2] = vz2 - b*delz; + fi[0] = vx1 + b*delx + d*delx; + fi[1] = vy1 + b*dely + d*dely; + fi[2] = vz1 + b*delz + d*delz; + fj[0] = vx2 - b*delx - d*delx; + fj[1] = vy2 - b*dely - d*dely; + fj[2] = vz2 - b*delz - d*delz; f[i][0] += fi[0]; f[i][1] += fi[1]; diff --git a/src/MOLECULE/pair_hbond_dreiding_morse.cpp b/src/MOLECULE/pair_hbond_dreiding_morse.cpp index 02d6bbba0d..e3c26a5dc2 100644 --- a/src/MOLECULE/pair_hbond_dreiding_morse.cpp +++ b/src/MOLECULE/pair_hbond_dreiding_morse.cpp @@ -50,8 +50,8 @@ void PairHbondDreidingMorse::compute(int eflag, int vflag) { int i,j,k,m,ii,jj,kk,inum,jnum,knum,itype,jtype,ktype; double delx,dely,delz,rsq,rsq1,rsq2,r1,r2; - double factor_hb,force_angle,force_kernel,evdwl,ehbond; - double c,s,a,b,ac,a11,a12,a22,vx1,vx2,vy1,vy2,vz1,vz2; + double factor_hb,force_angle,force_kernel,force_switch,evdwl,ehbond; + double c,s,a,b,d,ac,a11,a12,a22,vx1,vx2,vy1,vy2,vz1,vz2; double fi[3],fj[3],delr1[3],delr2[3]; double r,dr,dexp,eng_morse,switch1,switch2; int *ilist,*jlist,*klist,*numneigh,**firstneigh; @@ -143,6 +143,7 @@ void PairHbondDreidingMorse::compute(int eflag, int vflag) eng_morse = pm.d0 * (dexp*dexp - 2.0*dexp); force_kernel = pm.morse1*(dexp*dexp - dexp)/r * powint(c,pm.ap); force_angle = pm.ap * eng_morse * powint(c,pm.ap-1)*s; + force_switch = 0.0; if (rsq > pm.cut_innersq) { switch1 = (pm.cut_outersq-rsq) * (pm.cut_outersq-rsq) * @@ -150,8 +151,11 @@ void PairHbondDreidingMorse::compute(int eflag, int vflag) pm.denom_vdw; switch2 = 12.0*rsq * (pm.cut_outersq-rsq) * (rsq-pm.cut_innersq) / pm.denom_vdw; - force_kernel = force_kernel*switch1 + eng_morse*switch2; - eng_morse *= switch1; + + force_kernel *= switch1; + force_angle *= switch1; + force_switch = eng_morse*switch2/rsq; + eng_morse *= switch1; } if (eflag) { @@ -162,6 +166,7 @@ void PairHbondDreidingMorse::compute(int eflag, int vflag) a = factor_hb*force_angle/s; b = factor_hb*force_kernel; + d = factor_hb*force_switch; a11 = a*c / rsq1; a12 = -a / (r1*r2); @@ -174,12 +179,12 @@ void PairHbondDreidingMorse::compute(int eflag, int vflag) vz1 = a11*delr1[2] + a12*delr2[2]; vz2 = a22*delr2[2] + a12*delr1[2]; - fi[0] = vx1 + b*delx; - fi[1] = vy1 + b*dely; - fi[2] = vz1 + b*delz; - fj[0] = vx2 - b*delx; - fj[1] = vy2 - b*dely; - fj[2] = vz2 - b*delz; + fi[0] = vx1 + (b+d)*delx; + fi[1] = vy1 + (b+d)*dely; + fi[2] = vz1 + (b+d)*delz; + fj[0] = vx2 - (b+d)*delx; + fj[1] = vy2 - (b+d)*dely; + fj[2] = vz2 - (b+d)*delz; f[i][0] += fi[0]; f[i][1] += fi[1]; From 5e15c24733b34e94bfe4c46873309667d7dcbdb5 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Thu, 27 Jun 2013 21:29:35 +0000 Subject: [PATCH 09/38] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10108 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- src/version.h | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/version.h b/src/version.h index 9f16dd3c82..5969b7cda1 100644 --- a/src/version.h +++ b/src/version.h @@ -1 +1 @@ -#define LAMMPS_VERSION "17 Jun 2013" +#define LAMMPS_VERSION "24 Jun 2013" From 3c0e5bf25c5b9f93fbade8a5552e0d95d9faa32e Mon Sep 17 00:00:00 2001 From: sjplimp Date: Thu, 27 Jun 2013 21:29:36 +0000 Subject: [PATCH 10/38] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10109 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- doc/Manual.html | 2 +- doc/Manual.txt | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/doc/Manual.html b/doc/Manual.html index fa6b7c7d28..7174aa3c2c 100644 --- a/doc/Manual.html +++ b/doc/Manual.html @@ -22,7 +22,7 @@

LAMMPS Documentation

-

17 Jun 2013 version +

24 Jun 2013 version

Version info:

diff --git a/doc/Manual.txt b/doc/Manual.txt index 4ced741213..0a0f819d87 100644 --- a/doc/Manual.txt +++ b/doc/Manual.txt @@ -18,7 +18,7 @@

LAMMPS Documentation :c,h3 -17 Jun 2013 version :c,h4 +24 Jun 2013 version :c,h4 Version info: :h4 From 069f071cf301e3660634246d1e8e7a182b7e3b21 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Thu, 27 Jun 2013 21:36:51 +0000 Subject: [PATCH 11/38] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10111 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- src/lmptype.h | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/lmptype.h b/src/lmptype.h index 66b535dce1..8ad5f9dafa 100644 --- a/src/lmptype.h +++ b/src/lmptype.h @@ -55,7 +55,7 @@ namespace LAMMPS_NS { // default to 32-bit smallint and tagint, 64-bit bigint -#if !defined(LAMMPS_SMALLSMALL) && !defined(LAMMPS_BIGBIG) +#if !defined(LAMMPS_SMALLSMALL) && !defined(LAMMPS_BIGBIG) && !defined(LAMMPS_SMALLBIG) #define LAMMPS_SMALLBIG #endif From 92e78a2f8ee48f5413957d4dd5063dc570cbd9e8 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Thu, 27 Jun 2013 21:36:57 +0000 Subject: [PATCH 12/38] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10112 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- tools/binary2txt.cpp | 25 +++++++++++++++++++++++- tools/restart2data.cpp | 43 ++++++++++++++++++++++++++++++++---------- 2 files changed, 57 insertions(+), 11 deletions(-) diff --git a/tools/binary2txt.cpp b/tools/binary2txt.cpp index e0841db8a0..3662a6da1b 100644 --- a/tools/binary2txt.cpp +++ b/tools/binary2txt.cpp @@ -22,15 +22,38 @@ #include "stdio.h" #include "string.h" -// this should match setting in src/lmptype.h +// these must match settings in src/lmptype.h which builds LAMMPS with +// -DLAMMPS_SMALLBIG (the default), -DLAMMPS_BIGBIG, or -DLAMMPS_SMALLSMALL +// you can edit the tools/Makefile to enforce the same setting +// for the build of binary2txt, e.g. +// g++ -g -DLAMMPS_BIGBIG binarytxt.o -o binary2txt +// again -DLAMMPS_SMALLBIG is the default #include "stdint.h" #define __STDC_FORMAT_MACROS #include "inttypes.h" +#ifndef PRId64 +#define PRId64 "ld" +#endif + +#if !defined(LAMMPS_SMALLSMALL) && !defined(LAMMPS_BIGBIG) && !defined(LAMMPS_SMALLBIG) +#define LAMMPS_SMALLBIG +#endif + +#if defined(LAMMPS_SMALLBIG) typedef int tagint; typedef int64_t bigint; #define BIGINT_FORMAT "%" PRId64 +#elif defined(LAMMPS_SMALLSMALL) +typedef int tagint; +typedef int bigint; +#define BIGINT_FORMAT "%d" +#else /* LAMMPS_BIGBIG */ +typedef int64_t tagint; +typedef int64_t bigint; +#define BIGINT_FORMAT "%" PRId64 +#endif int main(int narg, char **arg) { diff --git a/tools/restart2data.cpp b/tools/restart2data.cpp index 8996303fad..01edf78f75 100644 --- a/tools/restart2data.cpp +++ b/tools/restart2data.cpp @@ -36,27 +36,50 @@ #define MAX_GROUP 32 #define PI (4.0*atan(1.0)) -// these must match settings in src/lmptype.h -// depending on whether you built LAMMPS with -// -DLAMMPS_SMALLBIG (the default), -DLAMMPS_BIGBIG, or -DLAMMPS_SMALLSMALL +// these must match settings in src/lmptype.h which builds LAMMPS with +// -DLAMMPS_SMALLBIG (the default), -DLAMMPS_BIGBIG, or -DLAMMPS_SMALLSMALL +// you can edit the tools/Makefile to enforce the same setting +// for the build of restart2data, e.g. +// g++ -g -DLAMMPS_BIGBIG restart2data.o -o restart2data +// again -DLAMMPS_SMALLBIG is the default #include "stdint.h" #define __STDC_FORMAT_MACROS #include "inttypes.h" +#ifndef PRId64 +#define PRId64 "ld" +#endif + +#if !defined(LAMMPS_SMALLSMALL) && !defined(LAMMPS_BIGBIG) && !defined(LAMMPS_SMALLBIG) +#define LAMMPS_SMALLBIG +#endif + +#if defined(LAMMPS_SMALLBIG) typedef int tagint; typedef int64_t bigint; #define BIGINT_FORMAT "%" PRId64 - #define IMGMASK 1023 #define IMGMAX 512 #define IMGBITS 10 #define IMG2BITS 20 - -//#define IMGMASK 2097151 -//#define IMGMAX 1048576 -//#define IMGBITS 21 -//#define IMG2BITS 42 +#elif defined(LAMMPS_SMALLSMALL) +typedef int tagint; +typedef int bigint; +#define BIGINT_FORMAT "%d" +#define IMGMASK 1023 +#define IMGMAX 512 +#define IMGBITS 10 +#define IMG2BITS 20 +#else /* LAMMPS_BIGBIG */ +typedef int64_t tagint; +typedef int64_t bigint; +#define BIGINT_FORMAT "%" PRId64 +#define IMGMASK 2097151 +#define IMGMAX 1048576 +#define IMGBITS 21 +#define IMG2BITS 42 +#endif // same as write_restart.cpp @@ -544,7 +567,7 @@ int main (int narg, char **arg) void header(FILE *fp, Data &data) { - const char *version = "17 May 2012"; + const char *version = "27 June 2013"; data.triclinic = 0; From 8d699db7a887e5ba56b9c7862219a74ebc46f9e3 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Thu, 27 Jun 2013 21:41:33 +0000 Subject: [PATCH 13/38] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10113 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- src/DIPOLE/atom_vec_dipole.cpp | 2 ++ src/MOLECULE/atom_vec_angle.cpp | 2 ++ src/MOLECULE/atom_vec_bond.cpp | 2 ++ src/MOLECULE/atom_vec_full.cpp | 2 ++ src/MOLECULE/atom_vec_molecular.cpp | 2 ++ src/PERI/atom_vec_peri.cpp | 2 ++ src/USER-AWPMD/atom_vec_wavepacket.cpp | 2 ++ src/USER-EFF/atom_vec_electron.cpp | 2 ++ src/USER-SPH/atom_vec_meso.cpp | 2 ++ src/atom_vec_atomic.cpp | 2 ++ src/atom_vec_body.cpp | 2 ++ src/atom_vec_charge.cpp | 2 ++ src/atom_vec_ellipsoid.cpp | 2 ++ src/atom_vec_line.cpp | 2 ++ src/atom_vec_sphere.cpp | 2 ++ src/atom_vec_tri.cpp | 2 ++ 16 files changed, 32 insertions(+) diff --git a/src/DIPOLE/atom_vec_dipole.cpp b/src/DIPOLE/atom_vec_dipole.cpp index 899b902039..ba7b41a12d 100644 --- a/src/DIPOLE/atom_vec_dipole.cpp +++ b/src/DIPOLE/atom_vec_dipole.cpp @@ -575,6 +575,7 @@ int AtomVecDipole::pack_exchange(int i, double *buf) buf[m++] = tag[i]; buf[m++] = type[i]; buf[m++] = mask[i]; + buf[m] = 0.0; // for valgrind *((tagint *) &buf[m++]) = image[i]; buf[m++] = q[i]; @@ -660,6 +661,7 @@ int AtomVecDipole::pack_restart(int i, double *buf) buf[m++] = tag[i]; buf[m++] = type[i]; buf[m++] = mask[i]; + buf[m] = 0.0; // for valgrind *((tagint *) &buf[m++]) = image[i]; buf[m++] = v[i][0]; buf[m++] = v[i][1]; diff --git a/src/MOLECULE/atom_vec_angle.cpp b/src/MOLECULE/atom_vec_angle.cpp index 909917dcac..f95ed9e83f 100644 --- a/src/MOLECULE/atom_vec_angle.cpp +++ b/src/MOLECULE/atom_vec_angle.cpp @@ -527,6 +527,7 @@ int AtomVecAngle::pack_exchange(int i, double *buf) buf[m++] = tag[i]; buf[m++] = type[i]; buf[m++] = mask[i]; + buf[m] = 0.0; // for valgrind *((tagint *) &buf[m++]) = image[i]; buf[m++] = molecule[i]; @@ -649,6 +650,7 @@ int AtomVecAngle::pack_restart(int i, double *buf) buf[m++] = tag[i]; buf[m++] = type[i]; buf[m++] = mask[i]; + buf[m] = 0.0; // for valgrind *((tagint *) &buf[m++]) = image[i]; buf[m++] = v[i][0]; buf[m++] = v[i][1]; diff --git a/src/MOLECULE/atom_vec_bond.cpp b/src/MOLECULE/atom_vec_bond.cpp index 8a03623993..430ec16366 100644 --- a/src/MOLECULE/atom_vec_bond.cpp +++ b/src/MOLECULE/atom_vec_bond.cpp @@ -506,6 +506,7 @@ int AtomVecBond::pack_exchange(int i, double *buf) buf[m++] = tag[i]; buf[m++] = type[i]; buf[m++] = mask[i]; + buf[m] = 0.0; // for valgrind *((tagint *) &buf[m++]) = image[i]; buf[m++] = molecule[i]; @@ -612,6 +613,7 @@ int AtomVecBond::pack_restart(int i, double *buf) buf[m++] = tag[i]; buf[m++] = type[i]; buf[m++] = mask[i]; + buf[m] = 0.0; // for valgrind *((tagint *) &buf[m++]) = image[i]; buf[m++] = v[i][0]; buf[m++] = v[i][1]; diff --git a/src/MOLECULE/atom_vec_full.cpp b/src/MOLECULE/atom_vec_full.cpp index 00efb3d916..b24ad15395 100644 --- a/src/MOLECULE/atom_vec_full.cpp +++ b/src/MOLECULE/atom_vec_full.cpp @@ -596,6 +596,7 @@ int AtomVecFull::pack_exchange(int i, double *buf) buf[m++] = tag[i]; buf[m++] = type[i]; buf[m++] = mask[i]; + buf[m] = 0.0; // for valgrind *((tagint *) &buf[m++]) = image[i]; buf[m++] = q[i]; @@ -757,6 +758,7 @@ int AtomVecFull::pack_restart(int i, double *buf) buf[m++] = tag[i]; buf[m++] = type[i]; buf[m++] = mask[i]; + buf[m] = 0.0; // for valgrind *((tagint *) &buf[m++]) = image[i]; buf[m++] = v[i][0]; buf[m++] = v[i][1]; diff --git a/src/MOLECULE/atom_vec_molecular.cpp b/src/MOLECULE/atom_vec_molecular.cpp index 8a46fa7711..073f31f483 100644 --- a/src/MOLECULE/atom_vec_molecular.cpp +++ b/src/MOLECULE/atom_vec_molecular.cpp @@ -584,6 +584,7 @@ int AtomVecMolecular::pack_exchange(int i, double *buf) buf[m++] = tag[i]; buf[m++] = type[i]; buf[m++] = mask[i]; + buf[m] = 0.0; // for valgrind *((tagint *) &buf[m++]) = image[i]; buf[m++] = molecule[i]; @@ -743,6 +744,7 @@ int AtomVecMolecular::pack_restart(int i, double *buf) buf[m++] = tag[i]; buf[m++] = type[i]; buf[m++] = mask[i]; + buf[m] = 0.0; // for valgrind *((tagint *) &buf[m++]) = image[i]; buf[m++] = v[i][0]; buf[m++] = v[i][1]; diff --git a/src/PERI/atom_vec_peri.cpp b/src/PERI/atom_vec_peri.cpp index 2be54b4ad9..5c898c4455 100644 --- a/src/PERI/atom_vec_peri.cpp +++ b/src/PERI/atom_vec_peri.cpp @@ -566,6 +566,7 @@ int AtomVecPeri::pack_exchange(int i, double *buf) buf[m++] = tag[i]; buf[m++] = type[i]; buf[m++] = mask[i]; + buf[m] = 0.0; // for valgrind *((tagint *) &buf[m++]) = image[i]; buf[m++] = vfrac[i]; @@ -654,6 +655,7 @@ int AtomVecPeri::pack_restart(int i, double *buf) buf[m++] = tag[i]; buf[m++] = type[i]; buf[m++] = mask[i]; + buf[m] = 0.0; // for valgrind *((tagint *) &buf[m++]) = image[i]; buf[m++] = v[i][0]; buf[m++] = v[i][1]; diff --git a/src/USER-AWPMD/atom_vec_wavepacket.cpp b/src/USER-AWPMD/atom_vec_wavepacket.cpp index db3dc2e54f..a57470a6c9 100644 --- a/src/USER-AWPMD/atom_vec_wavepacket.cpp +++ b/src/USER-AWPMD/atom_vec_wavepacket.cpp @@ -690,6 +690,7 @@ int AtomVecWavepacket::pack_exchange(int i, double *buf) buf[m++] = tag[i]; buf[m++] = type[i]; buf[m++] = mask[i]; + buf[m] = 0.0; // for valgrind *((tagint *) &buf[m++]) = image[i]; buf[m++] = q[i]; @@ -781,6 +782,7 @@ int AtomVecWavepacket::pack_restart(int i, double *buf) buf[m++] = tag[i]; buf[m++] = type[i]; buf[m++] = mask[i]; + buf[m] = 0.0; // for valgrind *((tagint *) &buf[m++]) = image[i]; buf[m++] = v[i][0]; buf[m++] = v[i][1]; diff --git a/src/USER-EFF/atom_vec_electron.cpp b/src/USER-EFF/atom_vec_electron.cpp index eb6f8eadda..e7be71ed01 100644 --- a/src/USER-EFF/atom_vec_electron.cpp +++ b/src/USER-EFF/atom_vec_electron.cpp @@ -577,6 +577,7 @@ int AtomVecElectron::pack_exchange(int i, double *buf) buf[m++] = tag[i]; buf[m++] = type[i]; buf[m++] = mask[i]; + buf[m] = 0.0; // for valgrind *((tagint *) &buf[m++]) = image[i]; buf[m++] = q[i]; buf[m++] = spin[i]; @@ -658,6 +659,7 @@ int AtomVecElectron::pack_restart(int i, double *buf) buf[m++] = tag[i]; buf[m++] = type[i]; buf[m++] = mask[i]; + buf[m] = 0.0; // for valgrind *((tagint *) &buf[m++]) = image[i]; buf[m++] = v[i][0]; buf[m++] = v[i][1]; diff --git a/src/USER-SPH/atom_vec_meso.cpp b/src/USER-SPH/atom_vec_meso.cpp index 3b7fdd7330..3c8c486460 100644 --- a/src/USER-SPH/atom_vec_meso.cpp +++ b/src/USER-SPH/atom_vec_meso.cpp @@ -596,6 +596,7 @@ int AtomVecMeso::pack_exchange(int i, double *buf) { buf[m++] = tag[i]; buf[m++] = type[i]; buf[m++] = mask[i]; + buf[m] = 0.0; // for valgrind *((tagint *) &buf[m++]) = image[i]; buf[m++] = rho[i]; buf[m++] = e[i]; @@ -680,6 +681,7 @@ int AtomVecMeso::pack_restart(int i, double *buf) { buf[m++] = tag[i]; buf[m++] = type[i]; buf[m++] = mask[i]; + buf[m] = 0.0; // for valgrind *((tagint *) &buf[m++]) = image[i]; buf[m++] = v[i][0]; buf[m++] = v[i][1]; diff --git a/src/atom_vec_atomic.cpp b/src/atom_vec_atomic.cpp index 8c70f3bb53..cd5722caf0 100644 --- a/src/atom_vec_atomic.cpp +++ b/src/atom_vec_atomic.cpp @@ -437,6 +437,7 @@ int AtomVecAtomic::pack_exchange(int i, double *buf) buf[m++] = tag[i]; buf[m++] = type[i]; buf[m++] = mask[i]; + buf[m] = 0.0; // for valgrind *((tagint *) &buf[m++]) = image[i]; if (atom->nextra_grow) @@ -510,6 +511,7 @@ int AtomVecAtomic::pack_restart(int i, double *buf) buf[m++] = tag[i]; buf[m++] = type[i]; buf[m++] = mask[i]; + buf[m] = 0.0; // for valgrind *((tagint *) &buf[m++]) = image[i]; buf[m++] = v[i][0]; buf[m++] = v[i][1]; diff --git a/src/atom_vec_body.cpp b/src/atom_vec_body.cpp index d435893ead..e92eda1e6e 100644 --- a/src/atom_vec_body.cpp +++ b/src/atom_vec_body.cpp @@ -956,6 +956,7 @@ int AtomVecBody::pack_exchange(int i, double *buf) buf[m++] = tag[i]; buf[m++] = type[i]; buf[m++] = mask[i]; + buf[m] = 0.0; // for valgrind *((tagint *) &buf[m++]) = image[i]; buf[m++] = rmass[i]; @@ -1099,6 +1100,7 @@ int AtomVecBody::pack_restart(int i, double *buf) buf[m++] = tag[i]; buf[m++] = type[i]; buf[m++] = mask[i]; + buf[m] = 0.0; // for valgrind *((tagint *) &buf[m++]) = image[i]; buf[m++] = v[i][0]; buf[m++] = v[i][1]; diff --git a/src/atom_vec_charge.cpp b/src/atom_vec_charge.cpp index 59a05b9687..78f21761b5 100644 --- a/src/atom_vec_charge.cpp +++ b/src/atom_vec_charge.cpp @@ -478,6 +478,7 @@ int AtomVecCharge::pack_exchange(int i, double *buf) buf[m++] = tag[i]; buf[m++] = type[i]; buf[m++] = mask[i]; + buf[m] = 0.0; // for valgrind *((tagint *) &buf[m++]) = image[i]; buf[m++] = q[i]; @@ -555,6 +556,7 @@ int AtomVecCharge::pack_restart(int i, double *buf) buf[m++] = tag[i]; buf[m++] = type[i]; buf[m++] = mask[i]; + buf[m] = 0.0; // for valgrind *((tagint *) &buf[m++]) = image[i]; buf[m++] = v[i][0]; buf[m++] = v[i][1]; diff --git a/src/atom_vec_ellipsoid.cpp b/src/atom_vec_ellipsoid.cpp index 37d6b306d6..8c98104b12 100755 --- a/src/atom_vec_ellipsoid.cpp +++ b/src/atom_vec_ellipsoid.cpp @@ -874,6 +874,7 @@ int AtomVecEllipsoid::pack_exchange(int i, double *buf) buf[m++] = tag[i]; buf[m++] = type[i]; buf[m++] = mask[i]; + buf[m] = 0.0; // for valgrind *((tagint *) &buf[m++]) = image[i]; buf[m++] = rmass[i]; @@ -992,6 +993,7 @@ int AtomVecEllipsoid::pack_restart(int i, double *buf) buf[m++] = tag[i]; buf[m++] = type[i]; buf[m++] = mask[i]; + buf[m] = 0.0; // for valgrind *((tagint *) &buf[m++]) = image[i]; buf[m++] = v[i][0]; buf[m++] = v[i][1]; diff --git a/src/atom_vec_line.cpp b/src/atom_vec_line.cpp index cb857b9966..d098fa3252 100644 --- a/src/atom_vec_line.cpp +++ b/src/atom_vec_line.cpp @@ -753,6 +753,7 @@ int AtomVecLine::pack_exchange(int i, double *buf) buf[m++] = tag[i]; buf[m++] = type[i]; buf[m++] = mask[i]; + buf[m] = 0.0; // for valgrind *((tagint *) &buf[m++]) = image[i]; buf[m++] = molecule[i]; @@ -859,6 +860,7 @@ int AtomVecLine::pack_restart(int i, double *buf) buf[m++] = tag[i]; buf[m++] = type[i]; buf[m++] = mask[i]; + buf[m] = 0.0; // for valgrind *((tagint *) &buf[m++]) = image[i]; buf[m++] = v[i][0]; buf[m++] = v[i][1]; diff --git a/src/atom_vec_sphere.cpp b/src/atom_vec_sphere.cpp index 32aeb5139e..3dcd527f20 100644 --- a/src/atom_vec_sphere.cpp +++ b/src/atom_vec_sphere.cpp @@ -760,6 +760,7 @@ int AtomVecSphere::pack_exchange(int i, double *buf) buf[m++] = tag[i]; buf[m++] = type[i]; buf[m++] = mask[i]; + buf[m] = 0.0; // for valgrind *((tagint *) &buf[m++]) = image[i]; buf[m++] = radius[i]; @@ -845,6 +846,7 @@ int AtomVecSphere::pack_restart(int i, double *buf) buf[m++] = tag[i]; buf[m++] = type[i]; buf[m++] = mask[i]; + buf[m] = 0.0; // for valgrind *((tagint *) &buf[m++]) = image[i]; buf[m++] = v[i][0]; buf[m++] = v[i][1]; diff --git a/src/atom_vec_tri.cpp b/src/atom_vec_tri.cpp index 50de1c28cd..53e6c258aa 100644 --- a/src/atom_vec_tri.cpp +++ b/src/atom_vec_tri.cpp @@ -1028,6 +1028,7 @@ int AtomVecTri::pack_exchange(int i, double *buf) buf[m++] = tag[i]; buf[m++] = type[i]; buf[m++] = mask[i]; + buf[m] = 0.0; // for valgrind *((tagint *) &buf[m++]) = image[i]; buf[m++] = molecule[i]; @@ -1172,6 +1173,7 @@ int AtomVecTri::pack_restart(int i, double *buf) buf[m++] = tag[i]; buf[m++] = type[i]; buf[m++] = mask[i]; + buf[m] = 0.0; // for valgrind *((tagint *) &buf[m++]) = image[i]; buf[m++] = v[i][0]; buf[m++] = v[i][1]; From 71a19e3883cd5b766860a8d61a8bb3dd060ad42d Mon Sep 17 00:00:00 2001 From: sjplimp Date: Thu, 27 Jun 2013 21:44:07 +0000 Subject: [PATCH 14/38] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10114 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- src/KSPACE/pair_lj_long_tip4p_long.cpp | 64 +++++++++++++---- src/KSPACE/pppm_disp.cpp | 16 +++-- src/USER-OMP/pair_lj_long_tip4p_long_omp.cpp | 75 ++++++++++++++++---- 3 files changed, 124 insertions(+), 31 deletions(-) diff --git a/src/KSPACE/pair_lj_long_tip4p_long.cpp b/src/KSPACE/pair_lj_long_tip4p_long.cpp index f2825c32b5..31623fc732 100755 --- a/src/KSPACE/pair_lj_long_tip4p_long.cpp +++ b/src/KSPACE/pair_lj_long_tip4p_long.cpp @@ -484,6 +484,7 @@ void PairLJLongTIP4PLong::compute_inner() int nlocal = atom->nlocal; int nall = nlocal + atom->nghost; + // atom->nmax > nmax will occur during setup if (atom->nmax > nmax) { nmax = atom->nmax; memory->destroy(hneigh); @@ -999,6 +1000,19 @@ void PairLJLongTIP4PLong::compute_outer(int eflag, int vflag) // initialize hneigh[2] to 0 every step int nlocal = atom->nlocal; + int nall = nlocal + atom->nghost; + + if (atom->nmax > nmax) { + nmax = atom->nmax; + memory->destroy(hneigh); + memory->create(hneigh,nmax,3,"pair:hneigh"); + memory->destroy(newsite); + memory->create(newsite,nmax,3,"pair:newsite"); + } + if (neighbor->ago == 0) { + for (i = 0; i < nall; i++) hneigh[i][0] = -1; + for (i = 0; i < nall; i++) hneigh[i][2] = 0; + } double **f = atom->f; double **x = atom->x; @@ -1236,7 +1250,6 @@ void PairLJLongTIP4PLong::compute_outer(int eflag, int vflag) cforce = forcecoul * r2inv; fvirial = (forcecoul + respa_coul) * r2inv; - double fvcf = fvirial/cforce; // if i,j are not O atoms, force is applied directly // if i or j are O atoms, force is on fictitious atom & partitioned @@ -1291,15 +1304,27 @@ void PairLJLongTIP4PLong::compute_outer(int eflag, int vflag) f[iH2][2] += fH[2]; if (vflag) { + fd[0] = delx*fvirial; + fd[1] = dely*fvirial; + fd[2] = delz*fvirial; + + fO[0] = fd[0]*(1 - alpha); + fO[1] = fd[1]*(1 - alpha); + fO[2] = fd[2]*(1 - alpha); + + fH[0] = 0.5 * alpha * fd[0]; + fH[1] = 0.5 * alpha * fd[1]; + fH[2] = 0.5 * alpha * fd[2]; + domain->closest_image(x[i],x[iH1],xH1); domain->closest_image(x[i],x[iH2],xH2); - v[0] = (x[i][0]*fO[0] + xH1[0]*fH[0] + xH2[0]*fH[0])*fvcf; - v[1] = (x[i][1]*fO[1] + xH1[1]*fH[1] + xH2[1]*fH[1])*fvcf; - v[2] = (x[i][2]*fO[2] + xH1[2]*fH[2] + xH2[2]*fH[2])*fvcf; - v[3] = (x[i][0]*fO[1] + xH1[0]*fH[1] + xH2[0]*fH[1])*fvcf; - v[4] = (x[i][0]*fO[2] + xH1[0]*fH[2] + xH2[0]*fH[2])*fvcf; - v[5] = (x[i][1]*fO[2] + xH1[1]*fH[2] + xH2[1]*fH[2])*fvcf; + v[0] = x[i][0]*fO[0] + xH1[0]*fH[0] + xH2[0]*fH[0]; + v[1] = x[i][1]*fO[1] + xH1[1]*fH[1] + xH2[1]*fH[1]; + v[2] = x[i][2]*fO[2] + xH1[2]*fH[2] + xH2[2]*fH[2]; + v[3] = x[i][0]*fO[1] + xH1[0]*fH[1] + xH2[0]*fH[1]; + v[4] = x[i][0]*fO[2] + xH1[0]*fH[2] + xH2[0]*fH[2]; + v[5] = x[i][1]*fO[2] + xH1[1]*fH[2] + xH2[1]*fH[2]; } vlist[n++] = i; vlist[n++] = iH1; @@ -1349,15 +1374,28 @@ void PairLJLongTIP4PLong::compute_outer(int eflag, int vflag) f[jH2][2] += fH[2]; if (vflag) { + + fd[0] = -delx*fvirial; + fd[1] = -dely*fvirial; + fd[2] = -delz*fvirial; + + fO[0] = fd[0]*(1 - alpha); + fO[1] = fd[1]*(1 - alpha); + fO[2] = fd[2]*(1 - alpha); + + fH[0] = 0.5 * alpha * fd[0]; + fH[1] = 0.5 * alpha * fd[1]; + fH[2] = 0.5 * alpha * fd[2]; + domain->closest_image(x[j],x[jH1],xH1); domain->closest_image(x[j],x[jH2],xH2); - v[0] += (x[j][0]*fO[0] + xH1[0]*fH[0] + xH2[0]*fH[0])*fvcf; - v[1] += (x[j][1]*fO[1] + xH1[1]*fH[1] + xH2[1]*fH[1])*fvcf; - v[2] += (x[j][2]*fO[2] + xH1[2]*fH[2] + xH2[2]*fH[2])*fvcf; - v[3] += (x[j][0]*fO[1] + xH1[0]*fH[1] + xH2[0]*fH[1])*fvcf; - v[4] += (x[j][0]*fO[2] + xH1[0]*fH[2] + xH2[0]*fH[2])*fvcf; - v[5] += (x[j][1]*fO[2] + xH1[1]*fH[2] + xH2[1]*fH[2])*fvcf; + v[0] += x[j][0]*fO[0] + xH1[0]*fH[0] + xH2[0]*fH[0]; + v[1] += x[j][1]*fO[1] + xH1[1]*fH[1] + xH2[1]*fH[1]; + v[2] += x[j][2]*fO[2] + xH1[2]*fH[2] + xH2[2]*fH[2]; + v[3] += x[j][0]*fO[1] + xH1[0]*fH[1] + xH2[0]*fH[1]; + v[4] += x[j][0]*fO[2] + xH1[0]*fH[2] + xH2[0]*fH[2]; + v[5] += x[j][1]*fO[2] + xH1[1]*fH[2] + xH2[1]*fH[2]; } vlist[n++] = j; vlist[n++] = jH1; diff --git a/src/KSPACE/pppm_disp.cpp b/src/KSPACE/pppm_disp.cpp index 6d631ba891..13ee4679c2 100755 --- a/src/KSPACE/pppm_disp.cpp +++ b/src/KSPACE/pppm_disp.cpp @@ -70,7 +70,7 @@ PPPMDisp::PPPMDisp(LAMMPS *lmp, int narg, char **arg) : KSpace(lmp, narg, arg) triclinic_support = 0; pppmflag = dispersionflag = 1; - accuracy_relative = atof(arg[0]); + accuracy_relative = fabs(force->numeric(FLERR,arg[0])); nfactors = 3; factors = new int[nfactors]; @@ -1137,7 +1137,7 @@ void PPPMDisp::compute(int eflag, int vflag) if (slabflag) slabcorr(eflag); if (function[0]) energy += energy_1; - if (function[1]) energy += energy_6; + if (function[1] + function[2]) energy += energy_6; // convert atoms back from lamda to box coords @@ -2838,12 +2838,15 @@ void PPPMDisp::calc_csum() MPI_Allreduce(neach,neach_all,ntypes+1,MPI_INT,MPI_SUM,world); // copmute csumij and csumi - + double d1, d2; if (function[1]){ for (i=1; i<=ntypes; i++) { for (j=1; j<=ntypes; j++) { csumi[i] += neach_all[j]*B[i]*B[j]; - csumij += neach_all[i]*neach_all[j]*B[i]*B[j]; + d1 = neach_all[i]*B[i]; + d2 = neach_all[j]*B[j]; + csumij += d1*d2; + //csumij += neach_all[i]*neach_all[j]*B[i]*B[j]; } } } else { @@ -2851,7 +2854,10 @@ void PPPMDisp::calc_csum() for (j=1; j<=ntypes; j++) { for (k=0; k<=6; k++) { csumi[i] += neach_all[j]*B[7*i + k]*B[7*(j+1)-k-1]; - csumij += neach_all[i]*neach_all[j]*B[7*i + k]*B[7*(j+1)-k-1]; + d1 = neach_all[i]*B[7*i + k]; + d2 = neach_all[j]*B[7*(j+1)-k-1]; + csumij += d1*d2; + //csumij += neach_all[i]*neach_all[j]*B[7*i + k]*B[7*(j+1)-k-1]; } } } diff --git a/src/USER-OMP/pair_lj_long_tip4p_long_omp.cpp b/src/USER-OMP/pair_lj_long_tip4p_long_omp.cpp index a86c077fc7..2c34e54c4d 100644 --- a/src/USER-OMP/pair_lj_long_tip4p_long_omp.cpp +++ b/src/USER-OMP/pair_lj_long_tip4p_long_omp.cpp @@ -425,6 +425,30 @@ void PairLJLongTIP4PLongOMP::compute_outer(int eflag, int vflag) const int order6 = ewald_order&(1<<6); const int nall = atom->nlocal + atom->nghost; + + // reallocate hneigh_thr & newsite_thr if necessary + // initialize hneigh_thr[0] to -1 on steps when reneighboring occured + // initialize hneigh_thr[2] to 0 every step + + if (atom->nmax > nmax) { + nmax = atom->nmax; + memory->destroy(hneigh_thr); + memory->create(hneigh_thr,nmax,"pair:hneigh_thr"); + memory->destroy(newsite_thr); + memory->create(newsite_thr,nmax,"pair:newsite_thr"); + } + + int i; + // tag entire list as completely invalid after a neighbor + // list update, since that can change the order of atoms. + if (neighbor->ago == 0) { + for (i = 0; i < nall; i++) hneigh_thr[i].a = -1; + // indicate that the coordinates for the M point need to + // be updated. this needs to be done only if neighbor list + // has been updated in compute_outer + for (i = 0; i < nall; i++) hneigh_thr[i].t = 0; + } + const int nthreads = comm->nthreads; const int inum = listouter->inum; @@ -1798,7 +1822,6 @@ void PairLJLongTIP4PLongOMP::eval_outer(int iifrom, int iito, ThrData * const th cforce = forcecoul * r2inv; fvirial = (forcecoul + respa_coul) * r2inv; - double fvcf = fvirial/cforce; // if i,j are not O atoms, force is applied directly // if i or j are O atoms, force is on fictitious atom & partitioned @@ -1853,15 +1876,28 @@ void PairLJLongTIP4PLongOMP::eval_outer(int iifrom, int iito, ThrData * const th f[iH2][2] += fH[2]; if (EVFLAG) { + + fd[0] = delx*fvirial; + fd[1] = dely*fvirial; + fd[2] = delz*fvirial; + + fO[0] = fd[0]*(1 - alpha); + fO[1] = fd[1]*(1 - alpha); + fO[2] = fd[2]*(1 - alpha); + + fH[0] = 0.5 * alpha * fd[0]; + fH[1] = 0.5 * alpha * fd[1]; + fH[2] = 0.5 * alpha * fd[2]; + domain->closest_image(&x[i].x,&x[iH1].x,xH1); domain->closest_image(&x[i].x,&x[iH2].x,xH2); - v[0] = (x[i].x*fO[0] + xH1[0]*fH[0] + xH2[0]*fH[0])*fvcf; - v[1] = (x[i].y*fO[1] + xH1[1]*fH[1] + xH2[1]*fH[1])*fvcf; - v[2] = (x[i].z*fO[2] + xH1[2]*fH[2] + xH2[2]*fH[2])*fvcf; - v[3] = (x[i].x*fO[1] + xH1[0]*fH[1] + xH2[0]*fH[1])*fvcf; - v[4] = (x[i].x*fO[2] + xH1[0]*fH[2] + xH2[0]*fH[2])*fvcf; - v[5] = (x[i].y*fO[2] + xH1[1]*fH[2] + xH2[1]*fH[2])*fvcf; + v[0] = x[i].x*fO[0] + xH1[0]*fH[0] + xH2[0]*fH[0]; + v[1] = x[i].y*fO[1] + xH1[1]*fH[1] + xH2[1]*fH[1]; + v[2] = x[i].z*fO[2] + xH1[2]*fH[2] + xH2[2]*fH[2]; + v[3] = x[i].x*fO[1] + xH1[0]*fH[1] + xH2[0]*fH[1]; + v[4] = x[i].x*fO[2] + xH1[0]*fH[2] + xH2[0]*fH[2]; + v[5] = x[i].y*fO[2] + xH1[1]*fH[2] + xH2[1]*fH[2]; } vlist[n++] = i; vlist[n++] = iH1; @@ -1911,15 +1947,28 @@ void PairLJLongTIP4PLongOMP::eval_outer(int iifrom, int iito, ThrData * const th f[jH2][2] += fH[2]; if (EVFLAG) { + + fd[0] = -delx*fvirial; + fd[1] = -dely*fvirial; + fd[2] = -delz*fvirial; + + fO[0] = fd[0]*(1 - alpha); + fO[1] = fd[1]*(1 - alpha); + fO[2] = fd[2]*(1 - alpha); + + fH[0] = 0.5 * alpha * fd[0]; + fH[1] = 0.5 * alpha * fd[1]; + fH[2] = 0.5 * alpha * fd[2]; + domain->closest_image(&x[j].x,&x[jH1].x,xH1); domain->closest_image(&x[j].x,&x[jH2].x,xH2); - v[0] += (x[j].x*fO[0] + xH1[0]*fH[0] + xH2[0]*fH[0])*fvcf; - v[1] += (x[j].y*fO[1] + xH1[1]*fH[1] + xH2[1]*fH[1])*fvcf; - v[2] += (x[j].z*fO[2] + xH1[2]*fH[2] + xH2[2]*fH[2])*fvcf; - v[3] += (x[j].x*fO[1] + xH1[0]*fH[1] + xH2[0]*fH[1])*fvcf; - v[4] += (x[j].x*fO[2] + xH1[0]*fH[2] + xH2[0]*fH[2])*fvcf; - v[5] += (x[j].y*fO[2] + xH1[1]*fH[2] + xH2[1]*fH[2])*fvcf; + v[0] += x[j].x*fO[0] + xH1[0]*fH[0] + xH2[0]*fH[0]; + v[1] += x[j].y*fO[1] + xH1[1]*fH[1] + xH2[1]*fH[1]; + v[2] += x[j].z*fO[2] + xH1[2]*fH[2] + xH2[2]*fH[2]; + v[3] += x[j].x*fO[1] + xH1[0]*fH[1] + xH2[0]*fH[1]; + v[4] += x[j].x*fO[2] + xH1[0]*fH[2] + xH2[0]*fH[2]; + v[5] += x[j].y*fO[2] + xH1[1]*fH[2] + xH2[1]*fH[2]; } vlist[n++] = j; vlist[n++] = jH1; From 5d0be9c5ffbe9358afae3682148479b5ad2955ec Mon Sep 17 00:00:00 2001 From: sjplimp Date: Thu, 27 Jun 2013 22:35:39 +0000 Subject: [PATCH 15/38] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10115 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- src/image.cpp | 8 +++----- 1 file changed, 3 insertions(+), 5 deletions(-) diff --git a/src/image.cpp b/src/image.cpp index 5efe67b9f8..2302140e49 100644 --- a/src/image.cpp +++ b/src/image.cpp @@ -113,10 +113,7 @@ Image::Image(LAMMPS *lmp) : Pointers(lmp) backLightColor[1] = 0.9; backLightColor[2] = 0.9; - // RNG for SSAO depth shading - - if (ssao) random = new RanMars(lmp,seed+me); - else random = NULL; + random = NULL; } /* ---------------------------------------------------------------------- */ @@ -135,7 +132,7 @@ Image::~Image() memory->destroy(surfacecopy); memory->destroy(rgbcopy); - delete random; + if (random) delete random; } /* ---------------------------------------------------------------------- @@ -251,6 +248,7 @@ void Image::view_params(double boxxlo, double boxxhi, double boxylo, // adjust strength of the SSAO if (ssao) { + if (!random) random = new RanMars(lmp,seed+me); SSAORadius = maxdel * 0.05 * ssaoint; SSAOSamples = static_cast (8.0 + 32.0*ssaoint); SSAOJitter = MY_PI / 12; From 76c54d6e3a9640fb1c08035098358e013c002110 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Thu, 27 Jun 2013 22:36:23 +0000 Subject: [PATCH 16/38] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10116 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- src/image.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/image.cpp b/src/image.cpp index 2302140e49..ceb5e62bf9 100644 --- a/src/image.cpp +++ b/src/image.cpp @@ -132,7 +132,7 @@ Image::~Image() memory->destroy(surfacecopy); memory->destroy(rgbcopy); - if (random) delete random; + delete random; } /* ---------------------------------------------------------------------- From 38112d00635b451edcccf228f686c800d17a81ea Mon Sep 17 00:00:00 2001 From: sjplimp Date: Thu, 27 Jun 2013 22:45:24 +0000 Subject: [PATCH 17/38] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10117 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- doc/PDF/colvars-refman-lammps.pdf | Bin 0 -> 600084 bytes doc/fix_colvars.html | 54 +++++++++++++++++----------- doc/fix_colvars.txt | 53 ++++++++++++++++----------- doc/group2ndx.html | 58 ++++++++++++++++++++++++++++++ doc/group2ndx.txt | 51 ++++++++++++++++++++++++++ 5 files changed, 176 insertions(+), 40 deletions(-) create mode 100644 doc/PDF/colvars-refman-lammps.pdf create mode 100644 doc/group2ndx.html create mode 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zJkG{NOZ5|1&i;m~6^{wQco7!^Ci169`bZtZF^cD8(9ny5BjY{d7w+3pq!aZXz(fud zhL3h37aw5a&J@y}qGu5>nHRuCVJ>qBQhbL1Novuf8G~YewnA}LoUM?1P~WArc@G#m zN7yQ6MYI8C;B&HVvP1=q_jBP;D{6Ou$$Rg(k;LK!Ny3(X;E}Dq5ENAMD online -documentation +(US) via a flexible harmonic restraint bias. The colvars library is +hosted at http://colvars.github.io/

    -

    There are example scripts for using this package with LAMMPS in -examples/USER/colvars. +

    This documentation describes only the fix colvars command itself and +LAMMPS specific parts of the code. The full documentation of the +colvars library is available as this supplementary PDF document

    -

    The implementation of the portable collective variable library is also -documented in (Henin) +

    A detailed discussion of the implementation of the portable collective +variable library is in (Fiorin). Additional information can +be found in (Henin). +

    +

    There are some example scripts for using this package with LAMMPS in the +examples/USER/colvars directory.

    The only mandatory argument to the fix is the filename to the colvars -input file that contains all input that is independent from the MD +input file that contains the input that is independent from the MD program in which the colvars library has been integrated.

    The group-ID entry is ignored. The collective variable module will -always apply to the entire system, i.e. use the group all. +always apply to the entire system and there can only be one instance +of the colvars fix at a time. The colvars fix will only communicate +the minimum information necessary and the colvars library supports +multiple, completely independent collective variables, so there is +no restriction to functionaliry by limiting the number of colvars fixes.

    The input keyword allows to specify a state file that would contain -the information required in order to continue a calculation, e.g. -from a restart. Setting it to NULL will start a new colvars run. +the restart information required in order to continue a calculation from +a prerecorded state. Fix colvars records it state in binary restart +files, so when using the read_restart command, +this is usually not needed.

    The output keyword allows to specify the output prefix. All output files generated will use this prefix followed by the ".colvars." and @@ -90,8 +98,10 @@ temperature.

    Restart, fix_modify, output, run start/stop, minimize info:

    -

    No information about this fix is written to binary restart -files. +

    This fix writes the current status of the colvars module into +binary restart files. This is in addition to the text +mode status file that is written by the colvars module itself and the +kind of information in both files is identical.

    The fix_modify energy option is supported by this fix to add the energy change from the biasing force added by the fix @@ -109,10 +119,10 @@ calculated by this fix is "extensive". LAMMPS was built with that package. See the Making LAMMPS section for more info.

    -

    There can only be one colvars fix active at a time. Since the -colvars module itself can handle an arbitrary number of collective -variables and always applies to the entire system, this is not -really a deficit in practice. +

    There can only be one colvars fix active at a time. Since the interface +communicates only the minimum amount of information and colvars module +itself can handle an arbitrary number of collective variables, this is +not a limitation of functionality.

    Related commands:

    @@ -125,9 +135,13 @@ and tstat = NULL.

    + + +

    (Fiorin) Fiorin , Klein, Henin, Mol. Phys., DOI:10.1080/00268976.2013.813594 +

    -

    (Henin) Hénin, Fiorin, Chipot, Klein, J. Chem. Theory Comput., 6, +

    (Henin) Henin, Fiorin, Chipot, Klein, J. Chem. Theory Comput., 6, 35-47 (2010)

    diff --git a/doc/fix_colvars.txt b/doc/fix_colvars.txt index caf04c14a9..7e8f35922d 100644 --- a/doc/fix_colvars.txt +++ b/doc/fix_colvars.txt @@ -36,30 +36,38 @@ module library which allows to calculate potentials of mean force (PMFs) for any set of colvars, using different sampling methods: currently implemented are the Adaptive Biasing Force (ABF) method, metadynamics, Steered Molecular Dynamics (SMD) and Umbrella Sampling -(US) via a flexible harmonic restraint bias. This documentation -describes only the colvars fix itself and LAMMPS specific parts of the -code. The documentation of the colvars implementation itself is -available as part of the "NAMD online -documentation"_http://www.ks.uiuc.edu/Research/namd/2.8/ug/node53.html +(US) via a flexible harmonic restraint bias. The colvars library is +hosted at "http://colvars.github.io/"_http://colvars.github.io/ -There are example scripts for using this package with LAMMPS in -examples/USER/colvars. +This documentation describes only the fix colvars command itself and +LAMMPS specific parts of the code. The full documentation of the +colvars library is available as "this supplementary PDF document"_PDF/colvars-refman-lammps.pdf -The implementation of the portable collective variable library is also -documented in "(Henin)"_#Henin +A detailed discussion of the implementation of the portable collective +variable library is in "(Fiorin)"_#Fiorin. Additional information can +be found in "(Henin)"_#Henin. + +There are some example scripts for using this package with LAMMPS in the +examples/USER/colvars directory. :line The only mandatory argument to the fix is the filename to the colvars -input file that contains all input that is independent from the MD +input file that contains the input that is independent from the MD program in which the colvars library has been integrated. The {group-ID} entry is ignored. The collective variable module will -always apply to the entire system, i.e. use the group {all}. +always apply to the entire system and there can only be one instance +of the colvars fix at a time. The colvars fix will only communicate +the minimum information necessary and the colvars library supports +multiple, completely independent collective variables, so there is +no restriction to functionaliry by limiting the number of colvars fixes. The {input} keyword allows to specify a state file that would contain -the information required in order to continue a calculation, e.g. -from a restart. Setting it to NULL will start a new colvars run. +the restart information required in order to continue a calculation from +a prerecorded state. Fix colvars records it state in "binary restart"_restart.html +files, so when using the "read_restart"_read_restart.html command, +this is usually not needed. The {output} keyword allows to specify the output prefix. All output files generated will use this prefix followed by the ".colvars." and @@ -82,8 +90,10 @@ temperature. [Restart, fix_modify, output, run start/stop, minimize info:] -No information about this fix is written to "binary restart -files"_restart.html. +This fix writes the current status of the colvars module into +"binary restart files"_restart.html. This is in addition to the text +mode status file that is written by the colvars module itself and the +kind of information in both files is identical. The "fix_modify"_fix_modify.html {energy} option is supported by this fix to add the energy change from the biasing force added by the fix @@ -101,10 +111,10 @@ This fix is part of the USER-COLVARS package. It is only enabled if LAMMPS was built with that package. See the "Making LAMMPS"_Section_start.html#start_3 section for more info. -There can only be one colvars fix active at a time. Since the -colvars module itself can handle an arbitrary number of collective -variables and always applies to the entire system, this is not -really a deficit in practice. +There can only be one colvars fix active at a time. Since the interface +communicates only the minimum amount of information and colvars module +itself can handle an arbitrary number of collective variables, this is +not a limitation of functionality. [Related commands:] @@ -117,7 +127,10 @@ and tstat = NULL. :line +:link(Fiorin) +[(Fiorin)] Fiorin , Klein, Henin, Mol. Phys., DOI:10.1080/00268976.2013.813594 + :link(Henin) -[(Henin)] Hénin, Fiorin, Chipot, Klein, J. Chem. Theory Comput., 6, +[(Henin)] Henin, Fiorin, Chipot, Klein, J. Chem. Theory Comput., 6, 35-47 (2010) diff --git a/doc/group2ndx.html b/doc/group2ndx.html new file mode 100644 index 0000000000..3fb0670fcd --- /dev/null +++ b/doc/group2ndx.html @@ -0,0 +1,58 @@ + +
    LAMMPS WWW Site - LAMMPS Documentation - LAMMPS Commands +
    + + + + + + +
    + +

    group2ndx command +

    +

    Syntax: +

    +
    group2ndx file group-ID ... 
+
    +
    • file = name of index file to write out + +
    • zero or more group IDs may be appended + + +
    +

    Examples: +

    +
    group2ndx allindex.ndx
+group2ndx someindex.ndx upper lower mobile 
+
    +

    Description: +

    +

    Write a Gromacs style index file in text format that associates atom IDs +with the corresponding group definitions. This index file can be used +with in combination with Gromacs analysis tools or to import group +definitions into the fix colvars input file. +

    +

    Without specifying any group IDs, all groups will be written to the index +file. When specifying group IDs, only those groups will be written to the +index file. In order to follow the Gromacs conventions, the group all +will be renamed to System in the index file. +

    +
    + +

    Restrictions: +

    +

    This command requires that atoms have atom IDs, since this is the +information that is written to the index file. +

    +

    This fix is part of the USER-COLVARS package. It is only enabled if +LAMMPS was built with that package. See the Making +LAMMPS section for more info. +

    +

    Related commands: +

    +

    group, dump, fix colvars +

    +

    Default: none +

    + diff --git a/doc/group2ndx.txt b/doc/group2ndx.txt new file mode 100644 index 0000000000..d40d4399f9 --- /dev/null +++ b/doc/group2ndx.txt @@ -0,0 +1,51 @@ +"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c + +:link(lws,http://lammps.sandia.gov) +:link(ld,Manual.html) +:link(lc,Section_commands.html#comm) + +:line + +group2ndx command :h3 + +[Syntax:] + +group2ndx file group-ID ... :pre + +file = name of index file to write out :ulb,l +zero or more group IDs may be appended :l +:ule + +[Examples:] + +group2ndx allindex.ndx +group2ndx someindex.ndx upper lower mobile :pre + +[Description:] + +Write a Gromacs style index file in text format that associates atom IDs +with the corresponding group definitions. This index file can be used +with in combination with Gromacs analysis tools or to import group +definitions into the "fix colvars"_fix_colvars.html input file. + +Without specifying any group IDs, all groups will be written to the index +file. When specifying group IDs, only those groups will be written to the +index file. In order to follow the Gromacs conventions, the group {all} +will be renamed to {System} in the index file. + +:line + +[Restrictions:] + +This command requires that atoms have atom IDs, since this is the +information that is written to the index file. + +This fix is part of the USER-COLVARS package. It is only enabled if +LAMMPS was built with that package. See the "Making +LAMMPS"_Section_start.html#start_3 section for more info. + +[Related commands:] + +"group"_group.html, "dump"_dump.html, "fix colvars"_fix_colvars.html + +[Default:] none From 4da20dce992f7366bb6b0e29b0055f61f2b96720 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Thu, 27 Jun 2013 22:48:27 +0000 Subject: [PATCH 18/38] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10118 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- lib/colvars/Makefile.g++ | 14 +-- lib/colvars/Makefile.mingw32-cross | 70 ++++++------ lib/colvars/README | 17 ++- lib/colvars/colvar.cpp | 81 ++++++++------ lib/colvars/colvar.h | 7 +- lib/colvars/colvaratoms.cpp | 57 +++++++--- lib/colvars/colvaratoms.h | 25 +++-- lib/colvars/colvarbias.cpp | 136 ++++++++++++++++++++---- lib/colvars/colvarbias.h | 86 +++++++++------ lib/colvars/colvarbias_abf.cpp | 60 ++++++++--- lib/colvars/colvarbias_abf.h | 6 +- lib/colvars/colvarbias_meta.cpp | 72 +++++++------ lib/colvars/colvarbias_meta.h | 14 +-- lib/colvars/colvarcomp.cpp | 4 +- lib/colvars/colvarcomp.h | 153 ++++++++++++++------------- lib/colvars/colvarcomp_angles.cpp | 4 +- lib/colvars/colvarcomp_coordnums.cpp | 67 ++---------- lib/colvars/colvarcomp_distances.cpp | 68 ++++++------ lib/colvars/colvarcomp_protein.cpp | 16 +-- lib/colvars/colvarcomp_rotations.cpp | 4 +- lib/colvars/colvargrid.cpp | 4 +- lib/colvars/colvargrid.h | 54 +++++----- lib/colvars/colvarmodule.cpp | 153 ++++++++++++++++++++------- lib/colvars/colvarmodule.h | 48 ++++++--- lib/colvars/colvarparse.cpp | 34 +++--- lib/colvars/colvarparse.h | 10 +- lib/colvars/colvarproxy.h | 78 ++++++++------ lib/colvars/colvartypes.h | 74 ++++++------- lib/colvars/colvarvalue.cpp | 14 +-- lib/colvars/colvarvalue.h | 24 ++--- 30 files changed, 883 insertions(+), 571 deletions(-) diff --git a/lib/colvars/Makefile.g++ b/lib/colvars/Makefile.g++ index 825e24a862..272d93b801 100644 --- a/lib/colvars/Makefile.g++ +++ b/lib/colvars/Makefile.g++ @@ -1,4 +1,4 @@ -# library build makefile for colvars module +# library build -*- makefile -*- for colvars module # which file will be copied to Makefile.lammps @@ -14,9 +14,9 @@ SHELL = /bin/sh # ------ DEFINITIONS ------ -SRC = colvaratoms.cpp colvarbias_abf.cpp colvarbias.cpp colvarbias_meta.cpp \ - colvar.cpp colvarcomp_angles.cpp colvarcomp.cpp colvarcomp_coordnums.cpp \ - colvarcomp_distances.cpp colvarcomp_protein.cpp colvarcomp_rotations.cpp \ +SRC = colvaratoms.cpp colvarbias_abf.cpp colvarbias.cpp colvarbias_meta.cpp \ + colvar.cpp colvarcomp_angles.cpp colvarcomp.cpp colvarcomp_coordnums.cpp \ + colvarcomp_distances.cpp colvarcomp_protein.cpp colvarcomp_rotations.cpp \ colvargrid.cpp colvarmodule.cpp colvarparse.cpp colvarvalue.cpp LIB = libcolvars.a @@ -25,11 +25,13 @@ EXE = #colvars_standalone # ------ MAKE PROCEDURE ------ -default: $(LIB) $(EXE) +default: $(LIB) $(EXE) Makefile.lammps + +Makefile.lammps: + @cp $(EXTRAMAKE) Makefile.lammps $(LIB): $(OBJ) $(ARCHIVE) $(ARFLAGS) $(LIB) $(OBJ) - @cp $(EXTRAMAKE) Makefile.lammps colvars_standalone: colvars_main.o colvarproxy_standalone.o $(LIB) $(CXX) -o $@ $(CXXFLAGS) $^ diff --git a/lib/colvars/Makefile.mingw32-cross b/lib/colvars/Makefile.mingw32-cross index 42435e9f4c..05bdbf32a5 100644 --- a/lib/colvars/Makefile.mingw32-cross +++ b/lib/colvars/Makefile.mingw32-cross @@ -1,4 +1,4 @@ -# library build makefile for colvars module +# library build -*- makefile -*- for colvars module # which file will be copied to Makefile.lammps @@ -6,35 +6,42 @@ EXTRAMAKE = Makefile.lammps.empty # ------ SETTINGS ------ -CXX = i686-pc-mingw32-g++ +CXX = i686-w64-mingw32-g++ CXXFLAGS = -O2 -march=i686 -mtune=generic -mfpmath=387 -mpc64 \ -fno-rtti -fno-exceptions -finline-functions \ -ffast-math -funroll-loops -fstrict-aliasing \ -Wall -W -Wno-uninitialized -ARCHIVE = i686-pc-mingw32-ar +ARCHIVE = i686-w64-mingw32-ar ARCHFLAG = -rscv SHELL = /bin/sh # ------ DEFINITIONS ------ -SRC = colvaratoms.cpp colvarbias_abf.cpp colvarbias.cpp colvarbias_meta.cpp \ - colvar.cpp colvarcomp_angles.cpp colvarcomp.cpp colvarcomp_coordnums.cpp \ - colvarcomp_distances.cpp colvarcomp_protein.cpp colvarcomp_rotations.cpp \ +SRC = colvaratoms.cpp colvarbias_abf.cpp colvarbias.cpp colvarbias_meta.cpp \ + colvar.cpp colvarcomp_angles.cpp colvarcomp.cpp colvarcomp_coordnums.cpp \ + colvarcomp_distances.cpp colvarcomp_protein.cpp colvarcomp_rotations.cpp \ colvargrid.cpp colvarmodule.cpp colvarparse.cpp colvarvalue.cpp -LIB = libcolvars.a -OBJ = $(SRC:.cpp=.o) +DIR = Obj_mingw32/ +LIB = $(DIR)libcolvars.a +OBJ = $(SRC:%.cpp=$(DIR)%.o) EXE = #colvars_standalone # ------ MAKE PROCEDURE ------ -default: $(LIB) $(EXE) +default: $(DIR) $(LIB) $(EXE) Makefile.lammps -$(LIB): $(OBJ) +$(DIR): + mkdir $(DIR) + +Makefile.lammps: + @cp $(EXTRAMAKE) Makefile.lammps + +$(LIB): $(DIR) $(OBJ) $(ARCHIVE) $(ARFLAGS) $(LIB) $(OBJ) @cp $(EXTRAMAKE) Makefile.lammps -colvars_standalone: colvars_main.o colvarproxy_standalone.o $(LIB) +$(DIR)colvars_standalone: colvars_main.o colvarproxy_standalone.o $(LIB) $(CXX) -o $@ $(CXXFLAGS) $^ # ------ MAKE FLAGS ------ @@ -46,58 +53,59 @@ colvars_standalone: colvars_main.o colvarproxy_standalone.o $(LIB) # ------ COMPILE RULES ------ -.cpp.o: - $(CXX) $(CXXFLAGS) -c $< +$(DIR)%.o: %.cpp + $(CXX) $(CXXFLAGS) -c $< -o $@ # ------ DEPENDENCIES ------ # -colvars_main.o: colvars_main.cpp colvarmodule.h colvartypes.h colvarproxy.h \ +$(DIR)colvars_main.o: colvars_main.cpp colvarmodule.h colvartypes.h colvarproxy.h \ colvarproxy_standalone.h colvaratoms.h colvarparse.h colvarvalue.h -colvarproxy_standalone.o: colvarproxy_standalone.cpp colvarmodule.h \ +$(DIR)colvarproxy_standalone.o: colvarproxy_standalone.cpp colvarmodule.h \ colvartypes.h colvarproxy.h colvaratoms.h colvarparse.h colvarvalue.h \ colvarproxy_standalone.h -colvaratoms.o: colvaratoms.cpp colvarmodule.h colvartypes.h colvarproxy.h \ +$(DIR)colvaratoms.o: colvaratoms.cpp colvarmodule.h colvartypes.h colvarproxy.h \ colvarparse.h colvarvalue.h colvaratoms.h -colvarbias_abf.o: colvarbias_abf.cpp colvarmodule.h colvartypes.h \ +$(DIR)colvarbias_abf.o: colvarbias_abf.cpp colvarmodule.h colvartypes.h \ colvarproxy.h colvar.h colvarvalue.h colvarparse.h colvarbias_abf.h \ colvarbias.h colvargrid.h -colvarbias.o: colvarbias.cpp colvarmodule.h colvartypes.h colvarproxy.h \ +$(DIR)colvarbias.o: colvarbias.cpp colvarmodule.h colvartypes.h colvarproxy.h \ colvarvalue.h colvarbias.h colvar.h colvarparse.h -colvarbias_meta.o: colvarbias_meta.cpp colvar.h colvarmodule.h \ +$(DIR)colvarbias_meta.o: colvarbias_meta.cpp colvar.h colvarmodule.h \ colvartypes.h colvarproxy.h colvarvalue.h colvarparse.h \ colvarbias_meta.h colvarbias.h colvargrid.h -colvar.o: colvar.cpp colvarmodule.h colvartypes.h colvarproxy.h \ +$(DIR)colvar.o: colvar.cpp colvarmodule.h colvartypes.h colvarproxy.h \ colvarvalue.h colvarparse.h colvar.h colvarcomp.h colvaratoms.h -colvarcomp_angles.o: colvarcomp_angles.cpp colvarmodule.h colvartypes.h \ +$(DIR)colvarcomp_angles.o: colvarcomp_angles.cpp colvarmodule.h colvartypes.h \ colvarproxy.h colvar.h colvarvalue.h colvarparse.h colvarcomp.h \ colvaratoms.h -colvarcomp.o: colvarcomp.cpp colvarmodule.h colvartypes.h colvarproxy.h \ +$(DIR)colvarcomp.o: colvarcomp.cpp colvarmodule.h colvartypes.h colvarproxy.h \ colvarvalue.h colvar.h colvarparse.h colvarcomp.h colvaratoms.h -colvarcomp_coordnums.o: colvarcomp_coordnums.cpp colvarmodule.h \ +$(DIR)colvarcomp_coordnums.o: colvarcomp_coordnums.cpp colvarmodule.h \ colvartypes.h colvarproxy.h colvarparse.h colvarvalue.h colvaratoms.h \ colvar.h colvarcomp.h -colvarcomp_distances.o: colvarcomp_distances.cpp colvarmodule.h \ +$(DIR)colvarcomp_distances.o: colvarcomp_distances.cpp colvarmodule.h \ colvartypes.h colvarproxy.h colvarvalue.h colvarparse.h colvar.h \ colvarcomp.h colvaratoms.h -colvarcomp_protein.o: colvarcomp_protein.cpp colvarmodule.h colvartypes.h \ +$(DIR)colvarcomp_protein.o: colvarcomp_protein.cpp colvarmodule.h colvartypes.h \ colvarproxy.h colvarvalue.h colvarparse.h colvar.h colvarcomp.h \ colvaratoms.h -colvarcomp_rotations.o: colvarcomp_rotations.cpp colvarmodule.h \ +$(DIR)colvarcomp_rotations.o: colvarcomp_rotations.cpp colvarmodule.h \ colvartypes.h colvarproxy.h colvarvalue.h colvarparse.h colvar.h \ colvarcomp.h colvaratoms.h -colvargrid.o: colvargrid.cpp colvarmodule.h colvartypes.h colvarproxy.h \ +$(DIR)colvargrid.o: colvargrid.cpp colvarmodule.h colvartypes.h colvarproxy.h \ colvarvalue.h colvarparse.h colvar.h colvarcomp.h colvaratoms.h \ colvargrid.h -colvarmodule.o: colvarmodule.cpp colvarmodule.h colvartypes.h colvarproxy.h \ +$(DIR)colvarmodule.o: colvarmodule.cpp colvarmodule.h colvartypes.h colvarproxy.h \ colvarparse.h colvarvalue.h colvar.h colvarbias.h colvarbias_meta.h \ colvargrid.h colvarbias_abf.h -colvarparse.o: colvarparse.cpp colvarmodule.h colvartypes.h colvarproxy.h \ +$(DIR)colvarparse.o: colvarparse.cpp colvarmodule.h colvartypes.h colvarproxy.h \ colvarvalue.h colvarparse.h -colvarvalue.o: colvarvalue.cpp colvarmodule.h colvartypes.h colvarproxy.h \ +$(DIR)colvarvalue.o: colvarvalue.cpp colvarmodule.h colvartypes.h colvarproxy.h \ colvarvalue.h # ------ CLEAN ------ clean: - -rm *.o *~ $(LIB) + -rm $(DIR)*.o *~ $(LIB) + -rmdir $(DIR) diff --git a/lib/colvars/README b/lib/colvars/README index 9c6b1f6c09..d6efc333a5 100644 --- a/lib/colvars/README +++ b/lib/colvars/README @@ -4,9 +4,24 @@ that allows enhanced sampling in molecular dynamics simulations. The module is written to maximize performance, portability, flexibility of usage for the user, and extensibility for the developer. -The following publication describes the principles of +The development of the colvars library is now hosted on github at: +http://colvars.github.io/ +You can use this site to get access to the latest development sources +and the up-to-date documentation. + +Copy of the specific documentation is also in + doc/PDF/colvars-refman-lammps.pdf + +Please report bugs and request new features at: +https://github.com/colvars/colvars/issues + +The following publications describe the principles of the implementation of this library: + Using collective variables to drive molecular dynamics simulations, + Giacomo Fiorin , Michael L. Klein & Jérôme Hénin (2013): + Molecular Physics DOI:10.1080/00268976.2013.813594 + Exploring Multidimensional Free Energy Landscapes Using Time-Dependent Biases on Collective Variables, J. Hénin, G. Fiorin, C. Chipot, and M. L. Klein, diff --git a/lib/colvars/colvar.cpp b/lib/colvars/colvar.cpp index 1c3d9c8215..f6652852eb 100644 --- a/lib/colvars/colvar.cpp +++ b/lib/colvars/colvar.cpp @@ -14,7 +14,7 @@ colvar::colvar (std::string const &conf) { cvm::log ("Initializing a new collective variable.\n"); - + get_keyval (conf, "name", this->name, (std::string ("colvar")+cvm::to_str (cvm::colvars.size()+1))); @@ -26,7 +26,7 @@ colvar::colvar (std::string const &conf) "\", as another colvar.\n"); } - // all tasks disabled by default + // all tasks disabled by default for (size_t i = 0; i < task_ntot; i++) { tasks[i] = false; } @@ -152,7 +152,7 @@ colvar::colvar (std::string const &conf) // Decide whether the colvar is periodic // Used to wrap extended DOF if extendedLagrangian is on - if (cvcs.size() == 1 && (cvcs[0])->b_periodic && (cvcs[0])->sup_np == 1 + if (cvcs.size() == 1 && (cvcs[0])->b_periodic && (cvcs[0])->sup_np == 1 && (cvcs[0])->sup_coeff == 1.0 ) { this->b_periodic = true; this->period = (cvcs[0])->period; @@ -167,6 +167,9 @@ colvar::colvar (std::string const &conf) // check the available features of each cvc for (size_t i = 0; i < cvcs.size(); i++) { + if ((cvcs[i])->b_debug_gradients) + enable (task_gradients); + if ((cvcs[i])->sup_np != 1) { if (cvm::debug() && b_linear) cvm::log ("Warning: You are using a non-linear polynomial " @@ -307,7 +310,7 @@ colvar::colvar (std::string const &conf) cvm::log ("Enabling the extended Lagrangian term for colvar \""+ this->name+"\".\n"); - + enable (task_extended_lagrangian); xr.type (this->type()); @@ -525,10 +528,10 @@ void colvar::enable (colvar::task const &t) if ( !tasks[task_extended_lagrangian] ) { enable (task_gradients); - if (!b_Jacobian_force) + if (!b_Jacobian_force) cvm::fatal_error ("Error: colvar \""+this->name+ "\" does not have Jacobian forces implemented.\n"); - if (!b_linear) + if (!b_linear) cvm::fatal_error ("Error: colvar \""+this->name+ "\" must be defined as a linear combination " "to calculate the Jacobian force.\n"); @@ -664,12 +667,24 @@ void colvar::disable (colvar::task const &t) } +void colvar::setup() { + // loop over all components to reset masses of all groups + for (size_t i = 0; i < cvcs.size(); i++) { + for (size_t ig = 0; ig < cvcs[i]->atom_groups.size(); ig++) { + cvm::atom_group &atoms = *(cvcs[i]->atom_groups[ig]); + atoms.read_positions(); + atoms.reset_mass(name,i,ig); + } + } +} + + colvar::~colvar() { for (size_t i = 0; i < cvcs.size(); i++) { delete cvcs[i]; } -} +} @@ -682,6 +697,8 @@ void colvar::calc() cvm::log ("Calculating colvar \""+this->name+"\".\n"); // prepare atom groups for calculation + if (cvm::debug()) + cvm::log ("Collecting data from atom groups.\n"); for (size_t i = 0; i < cvcs.size(); i++) { for (size_t ig = 0; ig < cvcs[i]->atom_groups.size(); ig++) { cvm::atom_group &atoms = *(cvcs[i]->atom_groups[ig]); @@ -697,19 +714,21 @@ void colvar::calc() for (size_t i = 0; i < cvcs.size(); i++) { for (size_t ig = 0; ig < cvcs[i]->atom_groups.size(); ig++) { cvcs[i]->atom_groups[ig]->read_velocities(); - } + } } } if (tasks[task_system_force]) { for (size_t i = 0; i < cvcs.size(); i++) { for (size_t ig = 0; ig < cvcs[i]->atom_groups.size(); ig++) { cvcs[i]->atom_groups[ig]->read_system_forces(); - } + } } } // calculate the value of the colvar + if (cvm::debug()) + cvm::log ("Calculating colvar components.\n"); x.reset(); if (x.type() == colvarvalue::type_scalar) { // polynomial combination allowed @@ -727,7 +746,7 @@ void colvar::calc() ( ((cvcs[i])->sup_np != 1) ? std::pow ((cvcs[i])->value().real_value, (cvcs[i])->sup_np) : (cvcs[i])->value().real_value ); - } + } } else { // only linear combination allowed @@ -741,7 +760,7 @@ void colvar::calc() cvm::to_str ((cvcs[i])->value(), cvm::cv_width, cvm::cv_prec)+".\n"); x += (cvcs[i])->sup_coeff * (cvcs[i])->value(); - } + } } if (cvm::debug()) @@ -762,9 +781,9 @@ void colvar::calc() // if requested, propagate (via chain rule) the gradients above // to the atoms used to define the roto-translation for (size_t ig = 0; ig < cvcs[i]->atom_groups.size(); ig++) { - if (cvcs[i]->atom_groups[ig]->b_fit_gradients) + if (cvcs[i]->atom_groups[ig]->b_fit_gradients) cvcs[i]->atom_groups[ig]->calc_fit_gradients(); - } + } cvm::decrease_depth(); } @@ -801,7 +820,7 @@ void colvar::calc() for (size_t k = 0; k < cvcs[i]->atom_groups[j]->size(); k++) { int a = std::lower_bound (atom_ids.begin(), atom_ids.end(), cvcs[i]->atom_groups[j]->at(k).id) - atom_ids.begin(); - atomic_gradients[a] += coeff * cvcs[i]->atom_groups[j]->at(k).grad; + atomic_gradients[a] += coeff * cvcs[i]->atom_groups[j]->at(k).grad; } } } @@ -925,7 +944,7 @@ cvm::real colvar::update() } if (tasks[task_Jacobian_force]) { - + cvm::increase_depth(); for (size_t i = 0; i < cvcs.size(); i++) { (cvcs[i])->calc_Jacobian_derivative(); @@ -941,8 +960,8 @@ cvm::real colvar::update() fj *= cvm::boltzmann() * cvm::temperature(); // the instantaneous Jacobian force was not included in the reported system force; - // instead, it is subtracted from the applied force (silent Jacobian correction) - if (! tasks[task_report_Jacobian_force]) + // instead, it is subtracted from the applied force (silent Jacobian correction) + if (! tasks[task_report_Jacobian_force]) f -= fj; } @@ -966,9 +985,9 @@ cvm::real colvar::update() // leap to v_(i+1/2) if (tasks[task_langevin]) { vr -= dt * ext_gamma * vr.real_value; - vr += dt * ext_sigma * cvm::rand_gaussian() / ext_mass; - } - vr += (0.5 * dt) * fr / ext_mass; + vr += dt * ext_sigma * cvm::rand_gaussian() / ext_mass; + } + vr += (0.5 * dt) * fr / ext_mass; xr += dt * vr; xr.apply_constraints(); if (this->b_periodic) this->wrap (xr); @@ -989,13 +1008,13 @@ cvm::real colvar::update() void colvar::communicate_forces() { if (cvm::debug()) - cvm::log ("Communicating forces from colvar \""+this->name+"\".\n"); + cvm::log ("Communicating forces from colvar \""+this->name+"\".\n"); if (x.type() == colvarvalue::type_scalar) { for (size_t i = 0; i < cvcs.size(); i++) { cvm::increase_depth(); - (cvcs[i])->apply_force (f * (cvcs[i])->sup_coeff * + (cvcs[i])->apply_force (f * (cvcs[i])->sup_coeff * cvm::real ((cvcs[i])->sup_np) * (std::pow ((cvcs[i])->value().real_value, (cvcs[i])->sup_np-1)) ); @@ -1012,7 +1031,7 @@ void colvar::communicate_forces() } if (cvm::debug()) - cvm::log ("Done communicating forces from colvar \""+this->name+"\".\n"); + cvm::log ("Done communicating forces from colvar \""+this->name+"\".\n"); } @@ -1200,7 +1219,7 @@ std::istream & colvar::read_traj (std::istream &is) is >> ft; - if (tasks[task_extended_lagrangian]) { + if (tasks[task_extended_lagrangian]) { is >> fr; ft_reported = fr; } else { @@ -1248,7 +1267,7 @@ std::ostream & colvar::write_restart (std::ostream &os) { os << "}\n\n"; return os; -} +} std::ostream & colvar::write_traj_label (std::ostream & os) @@ -1418,7 +1437,7 @@ inline void history_add_value (size_t const &history_length, inline void history_incr (std::list< std::list > &history, std::list< std::list >::iterator &history_p) { - if ((++history_p) == history.end()) + if ((++history_p) == history.end()) history_p = history.begin(); } @@ -1435,7 +1454,7 @@ void colvar::calc_acf() // first-step operations - colvar *cfcv = (acf_colvar_name.size() ? + colvar *cfcv = (acf_colvar_name.size() ? cvm::colvar_p (acf_colvar_name) : this); if (cfcv->type() != this->type()) @@ -1474,7 +1493,7 @@ void colvar::calc_acf() } else { - colvar *cfcv = (acf_colvar_name.size() ? + colvar *cfcv = (acf_colvar_name.size() ? cvm::colvar_p (acf_colvar_name) : this); @@ -1539,7 +1558,7 @@ void colvar::calc_vel_acf (std::list &v_list, // inner products of previous velocities with current (acf_i and // vs_i are updated) - colvarvalue::inner_opt (v, vs_i, v_list.end(), acf_i); + colvarvalue::inner_opt (v, vs_i, v_list.end(), acf_i); acf_nframes++; } @@ -1559,7 +1578,7 @@ void colvar::calc_coor_acf (std::list &x_list, *(acf_i++) += x.norm2(); - colvarvalue::inner_opt (x, xs_i, x_list.end(), acf_i); + colvarvalue::inner_opt (x, xs_i, x_list.end(), acf_i); acf_nframes++; } @@ -1581,7 +1600,7 @@ void colvar::calc_p2coor_acf (std::list &x_list, // value of P2(0) = 1 *(acf_i++) += 1.0; - colvarvalue::p2leg_opt (x, xs_i, x_list.end(), acf_i); + colvarvalue::p2leg_opt (x, xs_i, x_list.end(), acf_i); acf_nframes++; } diff --git a/lib/colvars/colvar.h b/lib/colvars/colvar.h index c16355dd16..6f6692e904 100644 --- a/lib/colvars/colvar.h +++ b/lib/colvars/colvar.h @@ -215,7 +215,7 @@ protected: cvm::real ext_gamma; /// Amplitude of Gaussian white noise for Langevin extended dynamics cvm::real ext_sigma; - + /// \brief Harmonic restraint force colvarvalue fr; @@ -288,6 +288,9 @@ public: /// Disable the specified task void disable (colvar::task const &t); + /// Get ready for a run and possibly re-initialize internal data + void setup(); + /// Destructor ~colvar(); @@ -380,7 +383,7 @@ protected: colvarvalue x_old; /// Time series of values and velocities used in correlation - /// functions + /// functions std::list< std::list > acf_x_history, acf_v_history; /// Time series of values and velocities used in correlation /// functions (pointers)x diff --git a/lib/colvars/colvaratoms.cpp b/lib/colvars/colvaratoms.cpp index 10898f0fa9..c211168ff2 100644 --- a/lib/colvars/colvaratoms.cpp +++ b/lib/colvars/colvaratoms.cpp @@ -26,8 +26,8 @@ cvm::atom_group::atom_group (std::string const &conf, cvm::atom_group::atom_group (std::vector const &atoms) - : b_dummy (false), b_center (false), b_rotate (false), - ref_pos_group (NULL), b_fit_gradients (false), + : b_dummy (false), b_center (false), b_rotate (false), + ref_pos_group (NULL), b_fit_gradients (false), noforce (false) { this->reserve (atoms.size()); @@ -43,8 +43,8 @@ cvm::atom_group::atom_group (std::vector const &atoms) cvm::atom_group::atom_group() - : b_dummy (false), b_center (false), b_rotate (false), - ref_pos_group (NULL), b_fit_gradients (false), + : b_dummy (false), b_center (false), b_rotate (false), + ref_pos_group (NULL), b_fit_gradients (false), noforce (false) { total_mass = 0.0; @@ -71,6 +71,18 @@ void cvm::atom_group::add_atom (cvm::atom const &a) } +void cvm::atom_group::reset_mass(std::string &name, int i, int j) +{ + total_mass = 0.0; + for (cvm::atom_iter ai = this->begin(); + ai != this->end(); ai++) { + total_mass += ai->mass; + } + cvm::log ("Re-initialized atom group "+name+":"+cvm::to_str (i)+"/"+ + cvm::to_str (j)+". "+ cvm::to_str (this->size())+ + " atoms: total mass = "+cvm::to_str (this->total_mass)+".\n"); +} + void cvm::atom_group::parse (std::string const &conf, char const *key) { @@ -129,6 +141,25 @@ void cvm::atom_group::parse (std::string const &conf, atom_indexes.clear(); } + + std::string index_group_name; + if (get_keyval (group_conf, "indexGroup", index_group_name)) { + // use an index group from the index file read globally + std::list::iterator names_i = cvm::index_group_names.begin(); + std::list >::iterator index_groups_i = cvm::index_groups.begin(); + for ( ; names_i != cvm::index_group_names.end() ; names_i++, index_groups_i++) { + if (*names_i == index_group_name) + break; + } + if (names_i == cvm::index_group_names.end()) { + cvm::fatal_error ("Error: could not find index group "+ + index_group_name+" among those provided by the index file.\n"); + } + this->reserve (index_groups_i->size()); + for (size_t i = 0; i < index_groups_i->size(); i++) { + this->push_back (cvm::atom ((*index_groups_i)[i])); + } + } } { @@ -234,7 +265,7 @@ void cvm::atom_group::parse (std::string const &conf, } } - for (std::vector::iterator a1 = this->begin(); + for (std::vector::iterator a1 = this->begin(); a1 != this->end(); a1++) { std::vector::iterator a2 = a1; ++a2; @@ -253,10 +284,10 @@ void cvm::atom_group::parse (std::string const &conf, if (get_keyval (group_conf, "dummyAtom", dummy_atom_pos, cvm::atom_pos(), mode)) { b_dummy = true; this->total_mass = 1.0; - } else + } else b_dummy = false; - if (b_dummy && (this->size())) + if (b_dummy && (this->size())) cvm::fatal_error ("Error: cannot set up group \""+ std::string (key)+"\" as a dummy atom " "and provide it with atom definitions.\n"); @@ -328,7 +359,7 @@ void cvm::atom_group::parse (std::string const &conf, std::string ref_pos_col; double ref_pos_col_value; - + if (get_keyval (group_conf, "refPositionsCol", ref_pos_col, std::string (""), mode)) { // if provided, use PDB column to select coordinates bool found = get_keyval (group_conf, "refPositionsColValue", ref_pos_col_value, 0.0, mode); @@ -486,7 +517,7 @@ void cvm::atom_group::calc_apply_roto_translation() } } -void cvm::atom_group::apply_translation (cvm::rvector const &t) +void cvm::atom_group::apply_translation (cvm::rvector const &t) { if (b_dummy) return; @@ -496,7 +527,7 @@ void cvm::atom_group::apply_translation (cvm::rvector const &t) } } -void cvm::atom_group::apply_rotation (cvm::rotation const &rot) +void cvm::atom_group::apply_rotation (cvm::rotation const &rot) { if (b_dummy) return; @@ -617,11 +648,11 @@ void cvm::atom_group::calc_fit_gradients() } if (b_rotate) { - + // add the rotation matrix contribution to the gradients cvm::rotation const rot_inv = rot.inverse(); cvm::atom_pos const cog = this->center_of_geometry(); - + for (size_t i = 0; i < this->size(); i++) { cvm::atom_pos const pos_orig = rot_inv.rotate ((b_center ? ((*this)[i].pos - cog) : ((*this)[i].pos))); @@ -785,7 +816,7 @@ void cvm::atom_group::apply_force (cvm::rvector const &force) for (cvm::atom_iter ai = this->begin(); ai != this->end(); ai++) { ai->apply_force ((ai->mass/this->total_mass) * force); - } + } } } diff --git a/lib/colvars/colvaratoms.h b/lib/colvars/colvaratoms.h index d2be1dfe6e..e4d95537f8 100644 --- a/lib/colvars/colvaratoms.h +++ b/lib/colvars/colvaratoms.h @@ -8,7 +8,7 @@ /// \brief Stores numeric id, mass and all mutable data for an atom, /// mostly used by a \link cvc \endlink -/// +/// /// This class may be used (although not necessarily) to keep atomic /// data (id, mass, position and collective variable derivatives) /// altogether. There may be multiple instances with identical @@ -23,7 +23,7 @@ protected: /// \brief Index in the list of atoms involved by the colvars (\b /// NOT in the global topology!) - size_t index; + int index; public: @@ -47,7 +47,7 @@ public: /// \brief Gradient of a scalar collective variable with respect /// to this atom - /// + /// /// This can only handle a scalar collective variable (i.e. when /// the \link colvarvalue::real_value \endlink member is used /// from the \link colvarvalue \endlink class), which is also the @@ -57,8 +57,8 @@ public: /// implementation cvm::rvector grad; - /// \brief Default constructor, setting id to a non-valid value - inline atom() {} + /// \brief Default constructor, setting id and index to invalid numbers + atom() : id (-1), index (-1) { reset_data(); } /// \brief Initialize an atom for collective variable calculation /// and get its internal identifier \param atom_number Atom index in @@ -121,7 +121,7 @@ class colvarmodule::atom_group public colvarparse { public: - // Note: all members here are kept public, to make possible to any + // Note: all members here are kept public, to allow any // object accessing and manipulating them @@ -138,7 +138,7 @@ public: /// Allocates and populates the sorted list of atom ids void create_sorted_ids (void); - + /// \brief When updating atomic coordinates, translate them to align with the /// center of mass of the reference coordinates @@ -175,7 +175,7 @@ public: /// \brief If b_center or b_rotate is true, use this group to /// define the transformation (default: this group itself) atom_group *ref_pos_group; - + /// Total mass of the atom group cvm::real total_mass; @@ -199,9 +199,14 @@ public: /// \brief Initialize the group after a temporary vector of atoms atom_group (std::vector const &atoms); - /// \brief Add an atom to this group + /// \brief Add an atom to this group void add_atom (cvm::atom const &a); + /// \brief Re-initialize the total mass of a group. + /// This is needed in case the hosting MD code has an option to + /// change atom masses after their initialization. + void reset_mass (std::string &name, int i, int j); + /// \brief Default constructor atom_group(); @@ -216,7 +221,7 @@ public: void calc_apply_roto_translation(); /// \brief Save center of geometry fo ref positions, - /// then subtract it + /// then subtract it void center_ref_pos(); /// \brief Move all positions diff --git a/lib/colvars/colvarbias.cpp b/lib/colvars/colvarbias.cpp index 561bb4a688..58ec049b3c 100644 --- a/lib/colvars/colvarbias.cpp +++ b/lib/colvars/colvarbias.cpp @@ -41,10 +41,11 @@ colvarbias::colvarbias (std::string const &conf, char const *key) add_colvar (colvars_str[i]); } } - if (!colvars.size()) { cvm::fatal_error ("Error: no collective variables specified.\n"); } + + get_keyval (conf, "outputEnergy", b_output_energy, false); } @@ -59,7 +60,7 @@ void colvarbias::add_colvar (std::string const &cv_name) cvp->enable (colvar::task_gradients); if (cvm::debug()) cvm::log ("Applying this bias to collective variable \""+ - cvp->name+"\".\n"); + cvp->name+"\".\n"); colvars.push_back (cvp); colvar_forces.push_back (colvarvalue (cvp->type())); } else { @@ -79,13 +80,47 @@ void colvarbias::communicate_forces() } colvars[i]->add_bias_force (colvar_forces[i]); } -} +} + + +void colvarbias::change_configuration(std::string const &conf) +{ + cvm::fatal_error ("Error: change_configuration() not implemented.\n"); +} + + +cvm::real colvarbias::energy_difference(std::string const &conf) +{ + cvm::fatal_error ("Error: energy_difference() not implemented.\n"); + return 0.; +} + + +std::ostream & colvarbias::write_traj_label (std::ostream &os) +{ + os << " "; + if (b_output_energy) + os << " E_" + << cvm::wrap_string (this->name, cvm::en_width-2); + return os; +} + + +std::ostream & colvarbias::write_traj (std::ostream &os) +{ + os << " "; + if (b_output_energy) + os << " " + << bias_energy; + return os; +} + colvarbias_harmonic::colvarbias_harmonic (std::string const &conf, char const *key) - : colvarbias (conf, key), + : colvarbias (conf, key), target_nsteps (0), target_nstages (0) { @@ -171,25 +206,22 @@ colvarbias_harmonic::colvarbias_harmonic (std::string const &conf, } } + get_keyval (conf, "outputCenters", b_output_centers, false); + get_keyval (conf, "outputAccumulatedWork", b_output_acc_work, false); + acc_work = 0.0; + if (cvm::debug()) cvm::log ("Done initializing a new harmonic restraint bias.\n"); } - -void colvarbias::change_configuration(std::string const &conf) +colvarbias_harmonic::~colvarbias_harmonic () { - cvm::fatal_error ("Error: change_configuration() not implemented.\n"); + if (cvm::n_harm_biases > 0) + cvm::n_harm_biases -= 1; } -cvm::real colvarbias::energy_difference(std::string const &conf) -{ - cvm::fatal_error ("Error: energy_difference() not implemented.\n"); - return 0.; -} - - -void colvarbias_harmonic::change_configuration(std::string const &conf) +void colvarbias_harmonic::change_configuration (std::string const &conf) { get_keyval (conf, "forceConstant", force_k, force_k); if (get_keyval (conf, "centers", colvar_centers, colvar_centers)) { @@ -317,7 +349,7 @@ cvm::real colvarbias_harmonic::update() if (target_equil_steps == 0 || cvm::step_absolute() % target_nsteps >= target_equil_steps) { // Start averaging after equilibration period, if requested - + // Square distance normalized by square colvar width cvm::real dist_sq = 0.0; for (size_t i = 0; i < colvars.size(); i++) { @@ -335,7 +367,7 @@ cvm::real colvarbias_harmonic::update() cvm::log ("Lambda= " + cvm::to_str (lambda) + " dA/dLambda= " + cvm::to_str (restraint_FE / cvm::real(target_nsteps - target_equil_steps))); - + // ...and move on to the next one if (stage < target_nstages) { @@ -363,7 +395,7 @@ cvm::real colvarbias_harmonic::update() if (cvm::debug()) cvm::log ("Done updating the harmonic bias \""+this->name+"\".\n"); - + // Force and energy calculation for (size_t i = 0; i < colvars.size(); i++) { colvar_forces[i] = @@ -379,6 +411,15 @@ cvm::real colvarbias_harmonic::update() colvar_centers[i]))+"\n"); } + if (b_output_acc_work) { + if ((cvm::step_relative() > 0) || (cvm::step_absolute() == 0)) { + for (size_t i = 0; i < colvars.size(); i++) { + // project forces on the calculated increments at this step + acc_work += colvar_forces[i] * centers_incr[i]; + } + } + } + if (cvm::debug()) cvm::log ("Current forces for the harmonic bias \""+ this->name+"\": "+cvm::to_str (colvar_forces)+".\n"); @@ -408,7 +449,7 @@ std::istream & colvarbias_harmonic::read_restart (std::istream &is) return is; } -// int id = -1; +// int id = -1; std::string name = ""; // if ( ( (colvarparse::get_keyval (conf, "id", id, -1, colvarparse::parse_silent)) && // (id != this->id) ) || @@ -442,6 +483,11 @@ std::istream & colvarbias_harmonic::read_restart (std::istream &is) cvm::fatal_error ("Error: current stage is missing from the restart.\n"); } + if (b_output_acc_work) { + if (!get_keyval (conf, "accumulatedWork", acc_work)) + cvm::fatal_error ("Error: accumulatedWork is missing from the restart.\n"); + } + is >> brace; if (brace != "}") { cvm::fatal_error ("Error: corrupt restart information for harmonic bias \""+ @@ -484,9 +530,61 @@ std::ostream & colvarbias_harmonic::write_restart (std::ostream &os) << stage << "\n"; } + if (b_output_acc_work) { + os << " accumulatedWork " << acc_work << "\n"; + } + os << " }\n" << "}\n\n"; return os; } + +std::ostream & colvarbias_harmonic::write_traj_label (std::ostream &os) +{ + os << " "; + + if (b_output_energy) + os << " E_" + << cvm::wrap_string (this->name, cvm::en_width-2); + + if (b_output_centers) + for (size_t i = 0; i < colvars.size(); i++) { + size_t const this_cv_width = (colvars[i]->value()).output_width (cvm::cv_width); + os << " x0_" + << cvm::wrap_string (colvars[i]->name, this_cv_width-3); + } + + if (b_output_acc_work) + os << " W_" + << cvm::wrap_string (this->name, cvm::en_width-2); + + return os; +} + + +std::ostream & colvarbias_harmonic::write_traj (std::ostream &os) +{ + os << " "; + + if (b_output_energy) + os << " " + << std::setprecision (cvm::en_prec) << std::setw (cvm::en_width) + << bias_energy; + + if (b_output_centers) + for (size_t i = 0; i < colvars.size(); i++) { + os << " " + << std::setprecision (cvm::cv_prec) << std::setw (cvm::cv_width) + << colvar_centers[i]; + } + + if (b_output_acc_work) + os << " " + << std::setprecision (cvm::en_prec) << std::setw (cvm::en_width) + << acc_work; + + return os; +} + diff --git a/lib/colvars/colvarbias.h b/lib/colvars/colvarbias.h index 2130c4ba1c..5a2c2d8c5f 100644 --- a/lib/colvars/colvarbias.h +++ b/lib/colvars/colvarbias.h @@ -14,7 +14,7 @@ public: /// Name of this bias std::string name; - + /// Add a new collective variable to this bias void add_colvar (std::string const &cv_name); @@ -35,7 +35,7 @@ public: void communicate_forces(); /// \brief Constructor - /// + /// /// The constructor of the colvarbias base class is protected, so /// that it can only be called from inherited classes colvarbias (std::string const &conf, char const *key); @@ -52,6 +52,13 @@ public: /// Write the bias configuration to a restart file virtual std::ostream & write_restart (std::ostream &os) = 0; + /// Write a label to the trajectory file (comment line) + virtual std::ostream & write_traj_label (std::ostream &os); + + /// Output quantities such as the bias energy to the trajectory file + virtual std::ostream & write_traj (std::ostream &os); + + protected: /// \brief Pointers to collective variables to which the bias is @@ -62,10 +69,12 @@ protected: /// \brief Current forces from this bias to the colvars std::vector colvar_forces; - /// \brief Current energy of this bias (colvar_forces should be - /// obtained by deriving this) + /// \brief Current energy of this bias (colvar_forces should be obtained by deriving this) cvm::real bias_energy; + /// Whether to write the current bias energy from this bias to the trajectory file + bool b_output_energy; + /// \brief Whether this bias has already accumulated information /// (when relevant) bool has_data; @@ -94,11 +103,17 @@ public: /// Write the bias configuration to a restart file virtual std::ostream & write_restart (std::ostream &os); + /// Write a label to the trajectory file (comment line) + virtual std::ostream & write_traj_label (std::ostream &os); + + /// Output quantities such as the bias energy to the trajectory file + virtual std::ostream & write_traj (std::ostream &os); + /// \brief Constructor colvarbias_harmonic (std::string const &conf, char const *key); /// Destructor - virtual inline ~colvarbias_harmonic() {} + virtual ~colvarbias_harmonic(); protected: @@ -109,27 +124,9 @@ protected: /// \brief Restraint centers without wrapping or constraints applied std::vector colvar_centers_raw; - /// \brief Restraint force constant - cvm::real force_k; - /// \brief Moving target? bool b_chg_centers; - /// \brief Changing force constant? - bool b_chg_force_k; - - /// \brief Restraint force constant (target value) - cvm::real target_force_k; - - /// \brief Equilibration steps for restraint FE calculation through TI - cvm::real target_equil_steps; - - /// \brief Restraint force constant (starting value) - cvm::real starting_force_k; - - /// \brief Lambda-schedule for custom varying force constant - std::vector lambda_schedule; - /// \brief New restraint centers std::vector target_centers; @@ -137,12 +134,41 @@ protected: /// (or stage) towards the new values (calculated from target_nsteps) std::vector centers_incr; + /// Whether to write the current restraint centers to the trajectory file + bool b_output_centers; + + /// Whether to write the current accumulated work to the trajectory file + bool b_output_acc_work; + + /// \brief Accumulated work + cvm::real acc_work; + + + /// \brief Restraint force constant + cvm::real force_k; + + /// \brief Changing force constant? + bool b_chg_force_k; + + /// \brief Restraint force constant (target value) + cvm::real target_force_k; + + /// \brief Restraint force constant (starting value) + cvm::real starting_force_k; + + /// \brief Lambda-schedule for custom varying force constant + std::vector lambda_schedule; + /// \brief Exponent for varying the force constant cvm::real force_k_exp; - /// \brief Number of steps required to reach the target force constant - /// or restraint centers - size_t target_nsteps; + /// \brief Intermediate quantity to compute the restraint free energy + /// (in TI, would be the accumulating FE derivative) + cvm::real restraint_FE; + + + /// \brief Equilibration steps for restraint FE calculation through TI + cvm::real target_equil_steps; /// \brief Number of stages over which to perform the change /// If zero, perform a continuous change @@ -150,10 +176,10 @@ protected: /// \brief Number of current stage of the perturbation int stage; - - /// \brief Intermediate quantity to compute the restraint free energy - /// (in TI, would be the accumulating FE derivative) - cvm::real restraint_FE; + + /// \brief Number of steps required to reach the target force constant + /// or restraint centers + size_t target_nsteps; }; diff --git a/lib/colvars/colvarbias_abf.cpp b/lib/colvars/colvarbias_abf.cpp index 677bedffbd..dcbfba6acd 100644 --- a/lib/colvars/colvarbias_abf.cpp +++ b/lib/colvars/colvarbias_abf.cpp @@ -15,7 +15,7 @@ colvarbias_abf::colvarbias_abf (std::string const &conf, char const *key) { if (cvm::temperature() == 0.0) cvm::log ("WARNING: ABF should not be run without a thermostat or at 0 Kelvin!\n"); - + // ************* parsing general ABF options *********************** get_keyval (conf, "applyBias", apply_bias, true); @@ -32,7 +32,7 @@ colvarbias_abf::colvarbias_abf (std::string const &conf, char const *key) } get_keyval (conf, "fullSamples", full_samples, 200); - if ( full_samples <= 1 ) full_samples = 1; + if ( full_samples <= 1 ) full_samples = 1; min_samples = full_samples / 2; // full_samples - min_samples >= 1 is guaranteed @@ -79,7 +79,21 @@ colvarbias_abf::colvarbias_abf (std::string const &conf, char const *key) } // Here we could check for orthogonality of the Cartesian coordinates - // and make it just a warning if some parameter is set? + // and make it just a warning if some parameter is set? + } + + if (get_keyval (conf, "maxForce", max_force)) { + if (max_force.size() != colvars.size()) { + cvm::fatal_error ("Error: Number of parameters to maxForce does not match number of colvars."); + } + for (size_t i=0; i 0 ) { read_gradients_samples (); } - + cvm::log ("Finished ABF setup.\n"); } @@ -114,6 +128,9 @@ colvarbias_abf::~colvarbias_abf() } delete [] force; + + if (cvm::n_abf_biases > 0) + cvm::n_abf_biases -= 1; } @@ -125,7 +142,7 @@ cvm::real colvarbias_abf::update() if (cvm::debug()) cvm::log ("Updating ABF bias " + this->name); if (cvm::step_relative() == 0) { - + // At first timestep, do only: // initialization stuff (file operations relying on n_abf_biases // compute current value of colvars @@ -158,7 +175,7 @@ cvm::real colvarbias_abf::update() } // save bin for next timestep - force_bin = bin; + force_bin = bin; // Reset biasing forces from previous timestep for (size_t i=0; ivalue (bin)); if ( fact != 0.0 ) { - if ( (colvars.size() == 1) && colvars[0]->periodic_boundaries() ) { // Enforce a zero-mean bias on periodic, 1D coordinates - colvar_forces[0].real_value += fact * (grad[0] / cvm::real (count) - gradients->average ()); + // in other words: boundary condition is that the biasing potential is periodic + colvar_forces[0].real_value = fact * (grad[0] / cvm::real (count) - gradients->average ()); } else { for (size_t i=0; i max_force[i] * max_force[i] ) { + colvar_forces[i].real_value = (colvar_forces[i].real_value > 0 ? max_force[i] : -1.0 * max_force[i]); + } } } } @@ -203,7 +226,7 @@ cvm::real colvarbias_abf::update() // otherwise, backup and replace write_gradients_samples (output_prefix + ".hist", (cvm::step_absolute() > 0)); } - return 0.0; // TODO compute bias energy whenever possible (i.e. 1D with updateBias off) + return 0.0; } @@ -250,7 +273,7 @@ void colvarbias_abf::read_gradients_samples () samples_in_name = input_prefix[i] + ".count"; gradients_in_name = input_prefix[i] + ".grad"; // For user-provided files, the per-bias naming scheme may not apply - + std::ifstream is; cvm::log ("Reading sample count from " + samples_in_name + " and gradients from " + gradients_in_name); @@ -272,7 +295,7 @@ void colvarbias_abf::read_gradients_samples () std::ostream & colvarbias_abf::write_restart (std::ostream& os) { - std::ios::fmtflags flags (os.flags ()); + std::ios::fmtflags flags (os.flags ()); os.setf(std::ios::fmtflags (0), std::ios::floatfield); // default floating-point format os << "abf {\n" @@ -325,7 +348,7 @@ std::istream & colvarbias_abf::read_restart (std::istream& is) if ( name == "" ) { cvm::fatal_error ("Error: \"abf\" block in the restart file has no name.\n"); } - + if ( !(is >> key) || !(key == "samples")) { cvm::log ("Error: in reading restart configuration for ABF bias \""+ this->name+"\" at position "+ @@ -381,7 +404,7 @@ colvarbias_histogram::colvarbias_histogram (std::string const &conf, char const bin.assign (colvars.size(), 0); out_name = cvm::output_prefix + "." + this->name + ".dat"; - cvm::log ("Histogram will be written to file " + out_name); + cvm::log ("Histogram will be written to file " + out_name); cvm::log ("Finished histogram setup.\n"); } @@ -395,6 +418,9 @@ colvarbias_histogram::~colvarbias_histogram() delete grid; grid = NULL; } + + if (cvm::n_histo_biases > 0) + cvm::n_histo_biases -= 1; } /// Update the grid @@ -452,7 +478,7 @@ std::istream & colvarbias_histogram::read_restart (std::istream& is) cvm::fatal_error ("Error: \"histogram\" block in the restart file " "has no name.\n"); } - + if ( !(is >> key) || !(key == "grid")) { cvm::log ("Error: in reading restart configuration for histogram \""+ this->name+"\" at position "+ diff --git a/lib/colvars/colvarbias_abf.h b/lib/colvars/colvarbias_abf.h index f107b78248..e82d2f08ac 100644 --- a/lib/colvars/colvarbias_abf.h +++ b/lib/colvars/colvarbias_abf.h @@ -46,6 +46,10 @@ private: bool b_history_files; size_t history_freq; + /// Cap applied biasing force? + bool cap_force; + std::vector max_force; + // Internal data and methods std::vector bin, force_bin; @@ -84,7 +88,7 @@ private: std::vector bin; std::string out_name; - int output_freq; + int output_freq; void write_grid (); std::ofstream grid_os; /// Stream for writing grid to disk diff --git a/lib/colvars/colvarbias_meta.cpp b/lib/colvars/colvarbias_meta.cpp index 2d03b5c8d8..3ddc6af6c5 100644 --- a/lib/colvars/colvarbias_meta.cpp +++ b/lib/colvars/colvarbias_meta.cpp @@ -54,7 +54,7 @@ colvarbias_meta::colvarbias_meta (std::string const &conf, char const *key) get_keyval (conf, "multipleReplicas", b_replicas, false); if (b_replicas) comm = multiple_replicas; - else + else comm = single_replica; } @@ -76,7 +76,8 @@ colvarbias_meta::colvarbias_meta (std::string const &conf, char const *key) } get_keyval (conf, "keepHills", keep_hills, false); - get_keyval (conf, "dumpFreeEnergyFile", dump_fes, true); + if (! get_keyval (conf, "writeFreeEnergyFile", dump_fes, true)) + get_keyval (conf, "dumpFreeEnergyFile", dump_fes, true, colvarparse::parse_silent); get_keyval (conf, "saveFreeEnergyFile", dump_fes_save, false); for (size_t i = 0; i < colvars.size(); i++) { @@ -113,7 +114,7 @@ colvarbias_meta::colvarbias_meta (std::string const &conf, char const *key) "when using more than one replica.\n"); get_keyval (conf, "replicasRegistry", - replicas_registry_file, + replicas_registry_file, (this->name+".replicas.registry.txt")); get_keyval (conf, "replicaUpdateFrequency", @@ -171,7 +172,7 @@ colvarbias_meta::colvarbias_meta (std::string const &conf, char const *key) // if this replica was not included yet, we should generate a // new record for it: but first, we write this replica's files, // for the others to read - + // open the "hills" buffer file replica_hills_os.open (replica_hills_file.c_str()); if (!replica_hills_os.good()) @@ -188,7 +189,7 @@ colvarbias_meta::colvarbias_meta (std::string const &conf, char const *key) // if we're running without grids, use a growing list of "hills" files // otherwise, just one state file and one "hills" file as buffer - std::ofstream list_os (replica_list_file.c_str(), + std::ofstream list_os (replica_list_file.c_str(), (use_grids ? std::ios::trunc : std::ios::app)); if (! list_os.good()) cvm::fatal_error ("Error: in opening file \""+ @@ -232,7 +233,7 @@ colvarbias_meta::colvarbias_meta (std::string const &conf, char const *key) cvm::log("Well-tempered metadynamics is used.\n"); cvm::log("The bias temperature is "+cvm::to_str(bias_temperature)+".\n"); } - + if (cvm::debug()) cvm::log ("Done initializing the metadynamics bias \""+this->name+"\""+ ((comm != single_replica) ? ", replica \""+replica_id+"\"" : "")+".\n"); @@ -258,6 +259,9 @@ colvarbias_meta::~colvarbias_meta() if (hills_traj_os.good()) hills_traj_os.close(); + + if (cvm::n_meta_biases > 0) + cvm::n_meta_biases -= 1; } @@ -266,7 +270,7 @@ colvarbias_meta::~colvarbias_meta() // Hill management member functions // ********************************************************************** -std::list::const_iterator +std::list::const_iterator colvarbias_meta::create_hill (colvarbias_meta::hill const &h) { hill_iter const hills_end = hills.end(); @@ -324,7 +328,7 @@ colvarbias_meta::delete_hill (hill_iter &h) } if (hills_traj_os.good()) { - // output to the trajectory + // output to the trajectory hills_traj_os << "# DELETED this hill: " << (hills.back()).output_traj() << "\n"; @@ -459,9 +463,9 @@ cvm::real colvarbias_meta::update() cvm::real const hills_energy_sum_here = hills_energy->value(curr_bin); cvm::real const exp_weight = std::exp(-hills_energy_sum_here/(bias_temperature*cvm::boltzmann())); create_hill (hill ((hill_weight*exp_weight), colvars, hill_width)); - } else { + } else { create_hill (hill (hill_weight, colvars, hill_width)); - } + } break; case multiple_replicas: @@ -470,9 +474,9 @@ cvm::real colvarbias_meta::update() cvm::real const hills_energy_sum_here = hills_energy->value(curr_bin); cvm::real const exp_weight = std::exp(-hills_energy_sum_here/(bias_temperature*cvm::boltzmann())); create_hill (hill ((hill_weight*exp_weight), colvars, hill_width, replica_id)); - } else { + } else { create_hill (hill (hill_weight, colvars, hill_width, replica_id)); - } + } if (replica_hills_os.good()) { replica_hills_os << hills.back(); } else { @@ -591,11 +595,11 @@ cvm::real colvarbias_meta::update() calc_hills_force (ic, new_hills_begin, hills.end(), colvar_forces); } - if (cvm::debug()) + if (cvm::debug()) cvm::log ("Hills energy = "+cvm::to_str (bias_energy)+ ", hills forces = "+cvm::to_str (colvar_forces)+".\n"); - if (cvm::debug()) + if (cvm::debug()) cvm::log ("Metadynamics bias \""+this->name+"\""+ ((comm != single_replica) ? ", replica \""+replica_id+"\"" : "")+ ": adding the forces from the other replicas.\n"); @@ -611,7 +615,7 @@ cvm::real colvarbias_meta::update() replicas[ir]->hills.end(), colvar_forces); } - if (cvm::debug()) + if (cvm::debug()) cvm::log ("Hills energy = "+cvm::to_str (bias_energy)+ ", hills forces = "+cvm::to_str (colvar_forces)+".\n"); } @@ -641,7 +645,7 @@ void colvarbias_meta::calc_hills (colvarbias_meta::hill_iter h_first, } for (hill_iter h = h_first; h != h_last; h++) { - + // compute the gaussian exponent cvm::real cv_sqdev = 0.0; for (size_t i = 0; i < colvars.size(); i++) { @@ -684,8 +688,8 @@ void colvarbias_meta::calc_hills_force (size_t const &i, if (h->value() == 0.0) continue; colvarvalue const ¢er = h->centers[i]; cvm::real const half_width = 0.5 * h->widths[i]; - forces[i].real_value += - ( h->weight() * h->value() * (0.5 / (half_width*half_width)) * + forces[i].real_value += + ( h->weight() * h->value() * (0.5 / (half_width*half_width)) * (colvars[i]->dist2_lgrad (x, center)).real_value ); } break; @@ -993,7 +997,7 @@ void colvarbias_meta::read_replica_files() } // (re)read the state file if necessary - if ( (! (replicas[ir])->has_data) || + if ( (! (replicas[ir])->has_data) || (! (replicas[ir])->replica_state_file_in_sync) ) { cvm::log ("Metadynamics bias \""+this->name+"\""+ @@ -1013,11 +1017,11 @@ void colvarbias_meta::read_replica_files() } is.close(); } - + // now read the hills added after writing the state file if ((replicas[ir])->replica_hills_file.size()) { - if (cvm::debug()) + if (cvm::debug()) cvm::log ("Metadynamics bias \""+this->name+"\""+ ": checking for new hills from replica \""+ (replicas[ir])->replica_id+"\" in the file \""+ @@ -1064,7 +1068,7 @@ void colvarbias_meta::read_replica_files() "\" at position "+ cvm::to_str ((replicas[ir])->replica_hills_file_pos)+".\n"); - // test whether this is the end of the file + // test whether this is the end of the file is.seekg (0, std::ios::end); if (is.tellg() > (replicas[ir])->replica_hills_file_pos+1) { (replicas[ir])->update_status++; @@ -1108,7 +1112,7 @@ std::istream & colvarbias_meta::read_restart (std::istream& is) size_t const start_pos = is.tellg(); if (comm == single_replica) { - // if using a multiple replicas scheme, output messages + // if using a multiple replicas scheme, output messages // are printed before and after calling this function cvm::log ("Restarting metadynamics bias \""+this->name+"\""+ ".\n"); @@ -1118,7 +1122,7 @@ std::istream & colvarbias_meta::read_restart (std::istream& is) !(is >> brace) || !(brace == "{") || !(is >> colvarparse::read_block ("configuration", conf)) ) { - if (comm == single_replica) + if (comm == single_replica) cvm::log ("Error: in reading restart configuration for metadynamics bias \""+ this->name+"\""+ ((comm != single_replica) ? ", replica \""+replica_id+"\"" : "")+ @@ -1239,7 +1243,7 @@ std::istream & colvarbias_meta::read_restart (std::istream& is) is.clear(); is.seekg (hills_energy_gradients_pos, std::ios::beg); grids_from_restart_file = false; - if (!rebin_grids) { + if (!rebin_grids) { if (hills_energy_backup == NULL) cvm::fatal_error ("Error: couldn't read the free energy gradients grid for metadynamics bias \""+ this->name+"\""+ @@ -1283,7 +1287,7 @@ std::istream & colvarbias_meta::read_restart (std::istream& is) // read the hills explicitly written (if there are any) while (read_hill (is)) { - if (cvm::debug()) + if (cvm::debug()) cvm::log ("Read a previously saved hill under the " "metadynamics bias \""+ this->name+"\", created at step "+ @@ -1364,7 +1368,7 @@ std::istream & colvarbias_meta::read_restart (std::istream& is) hills.erase (hills.begin(), old_hills_end); hills_off_grid.erase (hills_off_grid.begin(), old_hills_off_grid_end); } - + has_data = true; if (comm != single_replica) { @@ -1372,7 +1376,7 @@ std::istream & colvarbias_meta::read_restart (std::istream& is) } return is; -} +} std::istream & colvarbias_meta::read_hill (std::istream &is) @@ -1404,7 +1408,7 @@ std::istream & colvarbias_meta::read_hill (std::istream &is) std::vector h_centers (colvars.size()); for (size_t i = 0; i < colvars.size(); i++) { - h_centers[i].type ((colvars[i]->value()).type()); + h_centers[i].type ((colvars[i]->value()).type()); } { // it is safer to read colvarvalue objects one at a time; @@ -1421,7 +1425,7 @@ std::istream & colvarbias_meta::read_hill (std::istream &is) get_keyval (data, "widths", h_widths, std::vector (colvars.size(), (std::sqrt (2.0 * PI) / 2.0)), parse_silent); - + std::string h_replica = ""; if (comm != single_replica) { get_keyval (data, "replicaID", h_replica, replica_id, parse_silent); @@ -1517,7 +1521,7 @@ std::ostream & colvarbias_meta::write_restart (std::ostream& os) } return os; -} +} void colvarbias_meta::write_pmf() @@ -1527,7 +1531,7 @@ void colvarbias_meta::write_pmf() pmf->create(); std::string fes_file_name_prefix (cvm::output_prefix); - + if ((cvm::n_meta_biases > 1) || (cvm::n_abf_biases > 0)) { // if this is not the only free energy integrator, append // this bias's name, to distinguish it from the output of the other @@ -1598,7 +1602,7 @@ void colvarbias_meta::write_replica_state_file() cvm::fatal_error ("Error: in opening file \""+ replica_state_file+"\" for writing.\n"); - rep_state_os.setf (std::ios::scientific, std::ios::floatfield); + rep_state_os.setf (std::ios::scientific, std::ios::floatfield); rep_state_os << "\n" << "metadynamics {\n" << " configuration {\n" @@ -1672,7 +1676,7 @@ std::string colvarbias_meta::hill::output_traj() << std::setw (cvm::en_width) << W << "\n"; return os.str(); -} +} std::ostream & operator << (std::ostream &os, colvarbias_meta::hill const &h) diff --git a/lib/colvars/colvarbias_meta.h b/lib/colvars/colvarbias_meta.h index 1f51e5469c..8c3eb91003 100644 --- a/lib/colvars/colvarbias_meta.h +++ b/lib/colvars/colvarbias_meta.h @@ -33,7 +33,7 @@ public: /// Destructor virtual ~colvarbias_meta(); - + virtual cvm::real update(); virtual std::istream & read_restart (std::istream &is); @@ -84,7 +84,7 @@ protected: std::istream & read_hill (std::istream &is); /// \brief step present in a state file - /// + /// /// When using grids and reading state files containing them /// (multiple replicas), this is used to check whether a hill is /// newer or older than the grids @@ -147,10 +147,10 @@ protected: /// time steps, appending the step number to each file bool dump_fes_save; - /// \brief Whether to use well-tempered metadynamics - bool well_tempered; + /// \brief Whether to use well-tempered metadynamics + bool well_tempered; - /// \brief Biasing temperature in well-tempered metadynamics + /// \brief Biasing temperature in well-tempered metadynamics cvm::real bias_temperature; /// \brief Try to read the restart information by allocating new @@ -282,7 +282,7 @@ public: centers[i] = cv[i]->value(); widths[i] = cv[i]->width * hill_width; } - if (cvm::debug()) + if (cvm::debug()) cvm::log ("New hill, applied to "+cvm::to_str (cv.size())+ " collective variables, with centers "+ cvm::to_str (centers)+", widths "+ @@ -322,7 +322,7 @@ public: /// Destructor inline ~hill() {} - + /// Get the energy inline cvm::real energy() { diff --git a/lib/colvars/colvarcomp.cpp b/lib/colvars/colvarcomp.cpp index 25da537da8..316454e8ef 100644 --- a/lib/colvars/colvarcomp.cpp +++ b/lib/colvars/colvarcomp.cpp @@ -39,7 +39,7 @@ colvar::cvc::cvc (std::string const &conf) } -void colvar::cvc::parse_group (std::string const &conf, +void colvar::cvc::parse_group (std::string const &conf, char const *group_key, cvm::atom_group &group, bool optional) @@ -120,7 +120,7 @@ void colvar::cvc::debug_gradients (cvm::atom_group &group) for (size_t id = 0; id < 3; id++) { // (re)read original positions group.read_positions(); - // change one coordinate + // change one coordinate group[ia].pos[id] += cvm::debug_gradients_step_size; // (re)do the fit (if defined) if (group.b_center || group.b_rotate) { diff --git a/lib/colvars/colvarcomp.h b/lib/colvars/colvarcomp.h index a8a06814f4..964a733964 100644 --- a/lib/colvars/colvarcomp.h +++ b/lib/colvars/colvarcomp.h @@ -1,6 +1,16 @@ #ifndef COLVARCOMP_H #define COLVARCOMP_H +// Declaration of colvar::cvc base class and derived ones. +// +// Future cvc's could be declared on additional header files. +// After the declaration of a new derived class, its metric +// functions must be reimplemented as well. +// If the new cvc has no symmetry or periodicity, +// this can be done straightforwardly by using the macro: +// simple_scalar_dist_functions (derived_class) + + #include #include @@ -40,7 +50,7 @@ /// 2. add a call to the parser in colvar.C, within the function colvar::colvar() \par /// 3. declare the class in colvarcomp.h \par /// 4. implement the class in one of the files colvarcomp_*.C -/// +/// ///     /// The cvm::atom and cvm::atom_group classes are available to /// transparently communicate with the simulation program. However, @@ -58,7 +68,7 @@ public: std::string name; /// \brief Description of the type of collective variable - /// + /// /// Normally this string is set by the parent \link colvar \endlink /// object within its constructor, when all \link cvc \endlink /// objects are initialized; therefore the main "config string" @@ -94,7 +104,7 @@ public: /// \brief Within the constructor, make a group parse its own /// options from the provided configuration string - void parse_group (std::string const &conf, + void parse_group (std::string const &conf, char const *group_key, cvm::atom_group &group, bool optional = false); @@ -164,7 +174,7 @@ public: /// \brief Square distance between x1 and x2 (can be redefined to /// transparently implement constraints, symmetries and /// periodicities) - /// + /// /// colvar::cvc::dist2() and the related functions are /// declared as "const" functions, but not "static", because /// additional parameters defining the metrics (e.g. the @@ -182,7 +192,7 @@ public: /// to provide a gradient which is compatible with the constraint, /// i.e. already deprived of its component normal to the constraint /// hypersurface. - /// + /// /// Finally, another useful application, if you are performing very /// many operations with these functions, could be to override the /// \link colvarvalue \endlink member functions and access directly @@ -591,7 +601,7 @@ protected: std::vector ref_pos; /// Geometric center of the reference coordinates - cvm::rvector ref_pos_center; + cvm::atom_pos ref_pos_center; /// Eigenvector (of a normal or essential mode): will always have zero center std::vector eigenvec; @@ -691,7 +701,7 @@ protected: /// \brief Compute system force on first site only to avoid unwanted /// coupling to other colvars (see e.g. Ciccotti et al., 2005) bool b_1site_force; - + public: /// Initialize by parsing the configuration @@ -759,7 +769,7 @@ public: static cvm::real switching_function (cvm::real const &r0, int const &exp_num, int const &exp_den, cvm::atom &A1, cvm::atom &A2); - + template /// \brief Calculate a coordination number through the function /// (1-x**n)/(1-x**m), x = |(A1-A2)*(r0_vec)^-|1 \param r0_vec @@ -808,7 +818,7 @@ public: static cvm::real switching_function (cvm::real const &r0, int const &exp_num, int const &exp_den, cvm::atom &A1, cvm::atom &A2); - + virtual cvm::real dist2 (colvarvalue const &x1, colvarvalue const &x2) const; virtual colvarvalue dist2_lgrad (colvarvalue const &x1, @@ -822,7 +832,7 @@ public: /// \brief Colvar component: hydrogen bond, defined as the product of /// a colvar::coordnum and 1/2*(1-cos((180-ang)/ang_tol)) /// (colvarvalue::type_scalar type, range [0:1]) -class colvar::h_bond +class colvar::h_bond : public colvar::cvc { protected: @@ -887,7 +897,7 @@ public: // alpha_dihedrals(); // virtual inline ~alpha_dihedrals() {} // virtual void calc_value(); -// virtual void calc_gradients(); +// virtual void calc_gradients(); // virtual void apply_force (colvarvalue const &force); // virtual cvm::real dist2 (colvarvalue const &x1, // colvarvalue const &x2) const; @@ -921,7 +931,7 @@ protected: /// List of hydrogen bonds std::vector hb; - /// Contribution of the hb terms + /// Contribution of the hb terms cvm::real hb_coeff; public: @@ -1140,6 +1150,62 @@ public: }; + +// metrics functions for cvc implementations + +// simple definitions of the distance functions; these are useful only +// for optimization (the type check performed in the default +// colvarcomp functions is skipped) + +// definitions assuming the scalar type + +#define simple_scalar_dist_functions(TYPE) \ + \ + inline cvm::real colvar::TYPE::dist2 (colvarvalue const &x1, \ + colvarvalue const &x2) const \ + { \ + return (x1.real_value - x2.real_value)*(x1.real_value - x2.real_value); \ + } \ + \ + inline colvarvalue colvar::TYPE::dist2_lgrad (colvarvalue const &x1, \ + colvarvalue const &x2) const \ + { \ + return 2.0 * (x1.real_value - x2.real_value); \ + } \ + \ + inline colvarvalue colvar::TYPE::dist2_rgrad (colvarvalue const &x1, \ + colvarvalue const &x2) const \ + { \ + return this->dist2_lgrad (x2, x1); \ + } \ + \ + inline cvm::real colvar::TYPE::compare (colvarvalue const &x1, \ + colvarvalue const &x2) const \ + { \ + return this->dist2_lgrad (x1, x2); \ + } \ + \ + + simple_scalar_dist_functions (distance) + // NOTE: distance_z has explicit functions, see below + simple_scalar_dist_functions (distance_xy) + simple_scalar_dist_functions (distance_inv) + simple_scalar_dist_functions (angle) + simple_scalar_dist_functions (coordnum) + simple_scalar_dist_functions (selfcoordnum) + simple_scalar_dist_functions (h_bond) + simple_scalar_dist_functions (gyration) + simple_scalar_dist_functions (inertia) + simple_scalar_dist_functions (inertia_z) + simple_scalar_dist_functions (rmsd) + simple_scalar_dist_functions (orientation_angle) + simple_scalar_dist_functions (tilt) + simple_scalar_dist_functions (eigenvector) + // simple_scalar_dist_functions (alpha_dihedrals) + simple_scalar_dist_functions (alpha_angles) + simple_scalar_dist_functions (dihedPC) + + // metrics functions for cvc implementations with a periodicity inline cvm::real colvar::dihedral::dist2 (colvarvalue const &x1, @@ -1177,12 +1243,12 @@ inline void colvar::dihedral::wrap (colvarvalue &x) const if ((x.real_value - wrap_center) >= 180.0) { x.real_value -= 360.0; return; - } + } if ((x.real_value - wrap_center) < -180.0) { x.real_value += 360.0; return; - } + } return; } @@ -1222,68 +1288,16 @@ inline void colvar::spin_angle::wrap (colvarvalue &x) const if ((x.real_value - wrap_center) >= 180.0) { x.real_value -= 360.0; return; - } + } if ((x.real_value - wrap_center) < -180.0) { x.real_value += 360.0; return; - } + } return; } -// simple definitions of the distance functions; these are useful only -// for optimization (the type check performed in the default -// colvarcomp functions is skipped) - -// definitions assuming the scalar type - -#define simple_scalar_dist_functions(TYPE) \ - \ - inline cvm::real colvar::TYPE::dist2 (colvarvalue const &x1, \ - colvarvalue const &x2) const \ - { \ - return (x1.real_value - x2.real_value)*(x1.real_value - x2.real_value); \ - } \ - \ - inline colvarvalue colvar::TYPE::dist2_lgrad (colvarvalue const &x1, \ - colvarvalue const &x2) const \ - { \ - return 2.0 * (x1.real_value - x2.real_value); \ - } \ - \ - inline colvarvalue colvar::TYPE::dist2_rgrad (colvarvalue const &x1, \ - colvarvalue const &x2) const \ - { \ - return this->dist2_lgrad (x2, x1); \ - } \ - \ - inline cvm::real colvar::TYPE::compare (colvarvalue const &x1, \ - colvarvalue const &x2) const \ - { \ - return this->dist2_lgrad (x1, x2); \ - } \ - \ - - simple_scalar_dist_functions (distance) - // NOTE: distance_z has explicit functions, see below - simple_scalar_dist_functions (distance_xy) - simple_scalar_dist_functions (distance_inv) - simple_scalar_dist_functions (angle) - simple_scalar_dist_functions (coordnum) - simple_scalar_dist_functions (selfcoordnum) - simple_scalar_dist_functions (h_bond) - simple_scalar_dist_functions (gyration) - simple_scalar_dist_functions (inertia) - simple_scalar_dist_functions (inertia_z) - simple_scalar_dist_functions (rmsd) - simple_scalar_dist_functions (orientation_angle) - simple_scalar_dist_functions (tilt) - simple_scalar_dist_functions (eigenvector) - // simple_scalar_dist_functions (alpha_dihedrals) - simple_scalar_dist_functions (alpha_angles) - simple_scalar_dist_functions (dihedPC) - // Projected distance // Differences should always be wrapped around 0 (ignoring wrap_center) @@ -1422,9 +1436,6 @@ inline cvm::real colvar::orientation::compare (colvarvalue const &x1, } - - - #endif diff --git a/lib/colvars/colvarcomp_angles.cpp b/lib/colvars/colvarcomp_angles.cpp index 414c01df7e..bc2aee0598 100644 --- a/lib/colvars/colvarcomp_angles.cpp +++ b/lib/colvars/colvarcomp_angles.cpp @@ -77,7 +77,7 @@ void colvar::angle::calc_gradients() { cvm::real const cos_theta = (r21*r23)/(r21l*r23l); cvm::real const dxdcos = -1.0 / std::sqrt (1.0 - cos_theta*cos_theta); - + dxdr1 = (180.0/PI) * dxdcos * (1.0/r21l) * ( r23/r23l + (-1.0) * cos_theta * r21/r21l ); @@ -246,7 +246,7 @@ void colvar::dihedral::calc_gradients() cvm::real rA = A.norm(); cvm::rvector B = cvm::rvector::outer (r23, r34); cvm::real rB = B.norm(); - cvm::rvector C = cvm::rvector::outer (r23, A); + cvm::rvector C = cvm::rvector::outer (r23, A); cvm::real rC = C.norm(); cvm::real const cos_phi = (A*B)/(rA*rB); diff --git a/lib/colvars/colvarcomp_coordnums.cpp b/lib/colvars/colvarcomp_coordnums.cpp index a33f95e072..d08a5e505c 100644 --- a/lib/colvars/colvarcomp_coordnums.cpp +++ b/lib/colvars/colvarcomp_coordnums.cpp @@ -72,11 +72,14 @@ cvm::real colvar::coordnum::switching_function (cvm::rvector const &r0_vec, colvar::coordnum::coordnum (std::string const &conf) : distance (conf), b_anisotropic (false), b_group2_center_only (false) -{ +{ function_type = "coordnum"; x.type (colvarvalue::type_scalar); // group1 and group2 are already initialized by distance() + if (group1.b_dummy) + cvm::fatal_error ("Error: only group2 is allowed to be a dummy atom\n"); + // need to specify this explicitly because the distance() constructor // has set it to true @@ -105,7 +108,7 @@ colvar::coordnum::coordnum (std::string const &conf) cvm::fatal_error ("Error: odd exponents provided, can only use even ones.\n"); } - get_keyval (conf, "group2CenterOnly", b_group2_center_only, false); + get_keyval (conf, "group2CenterOnly", b_group2_center_only, group2.b_dummy); } @@ -121,18 +124,10 @@ void colvar::coordnum::calc_value() { x.real_value = 0.0; - // these are necessary: for each atom, gradients are summed together - // by multiple calls to switching_function() - group1.reset_atoms_data(); - group2.reset_atoms_data(); - - group1.read_positions(); - group2.read_positions(); - if (b_group2_center_only) { // create a fake atom to hold the group2 com coordinates - cvm::atom group2_com_atom (group2[0]); + cvm::atom group2_com_atom; group2_com_atom.pos = group2.center_of_mass(); if (b_anisotropic) { @@ -165,9 +160,10 @@ void colvar::coordnum::calc_gradients() if (b_group2_center_only) { // create a fake atom to hold the group2 com coordinates - cvm::atom group2_com_atom (group2[0]); + cvm::atom group2_com_atom; group2_com_atom.pos = group2.center_of_mass(); + if (b_anisotropic) { for (cvm::atom_iter ai1 = group1.begin(); ai1 != group1.end(); ai1++) switching_function (r0_vec, en, ed, *ai1, group2_com_atom); @@ -288,14 +284,6 @@ colvar::h_bond::~h_bond() void colvar::h_bond::calc_value() { - // this is necessary, because switching_function() will sum the new - // gradient to the current one - acceptor.reset_data(); - donor.reset_data(); - - acceptor.read_position(); - donor.read_position(); - x.real_value = colvar::coordnum::switching_function (r0, en, ed, acceptor, donor); } @@ -315,40 +303,11 @@ void colvar::h_bond::apply_force (colvarvalue const &force) } -// Self-coordination number for a group - -template -cvm::real colvar::selfcoordnum::switching_function (cvm::real const &r0, - int const &en, - int const &ed, - cvm::atom &A1, - cvm::atom &A2) -{ - cvm::rvector const diff = cvm::position_distance (A1.pos, A2.pos); - cvm::real const l2 = diff.norm2()/(r0*r0); - - // Assume en and ed are even integers, and avoid sqrt in the following - int const en2 = en/2; - int const ed2 = ed/2; - - cvm::real const xn = std::pow (l2, en2); - cvm::real const xd = std::pow (l2, ed2); - cvm::real const func = (1.0-xn)/(1.0-xd); - - if (calculate_gradients) { - cvm::real const dFdl2 = (1.0/(1.0-xd))*(en2*(xn/l2) - func*ed2*(xd/l2))*(-1.0); - cvm::rvector const dl2dx = (2.0/(r0*r0))*diff; - A1.grad += (-1.0)*dFdl2*dl2dx; - A2.grad += dFdl2*dl2dx; - } - - return func; -} colvar::selfcoordnum::selfcoordnum (std::string const &conf) : distance (conf, false) -{ +{ function_type = "selfcoordnum"; x.type (colvarvalue::type_scalar); @@ -379,13 +338,9 @@ void colvar::selfcoordnum::calc_value() { x.real_value = 0.0; - // for each atom, gradients are summed by multiple calls to switching_function() - group1.reset_atoms_data(); - group1.read_positions(); - for (size_t i = 0; i < group1.size() - 1; i++) for (size_t j = i + 1; j < group1.size(); j++) - x.real_value += switching_function (r0, en, ed, group1[i], group1[j]); + x.real_value += colvar::coordnum::switching_function (r0, en, ed, group1[i], group1[j]); } @@ -393,7 +348,7 @@ void colvar::selfcoordnum::calc_gradients() { for (size_t i = 0; i < group1.size() - 1; i++) for (size_t j = i + 1; j < group1.size(); j++) - switching_function (r0, en, ed, group1[i], group1[j]); + colvar::coordnum::switching_function (r0, en, ed, group1[i], group1[j]); } void colvar::selfcoordnum::apply_force (colvarvalue const &force) diff --git a/lib/colvars/colvarcomp_distances.cpp b/lib/colvars/colvarcomp_distances.cpp index a371cff605..339ba95f7d 100644 --- a/lib/colvars/colvarcomp_distances.cpp +++ b/lib/colvars/colvarcomp_distances.cpp @@ -113,7 +113,7 @@ void colvar::distance_vec::calc_value() } void colvar::distance_vec::calc_gradients() -{ +{ // gradients are not stored: a 3x3 matrix for each atom would be // needed to store just the identity matrix } @@ -140,7 +140,7 @@ colvar::distance_z::distance_z (std::string const &conf) // TODO detect PBC from MD engine (in simple cases) // and then update period in real time if (period != 0.0) - b_periodic = true; + b_periodic = true; if ((wrap_center != 0.0) && (period == 0.0)) { cvm::fatal_error ("Error: wrapAround was defined in a distanceZ component," @@ -153,7 +153,7 @@ colvar::distance_z::distance_z (std::string const &conf) atom_groups.push_back (&ref1); // this group is optional parse_group (conf, "ref2", ref2, true); - + if (ref2.size()) { atom_groups.push_back (&ref2); cvm::log ("Using axis joining the centers of mass of groups \"ref\" and \"ref2\""); @@ -522,7 +522,7 @@ colvar::gyration::gyration (std::string const &conf) cvm::log ("WARNING: explicit fitting parameters were provided for atom group \"atoms\"."); } else { atoms.b_center = true; - atoms.ref_pos.assign (1, cvm::rvector (0.0, 0.0, 0.0)); + atoms.ref_pos.assign (1, cvm::atom_pos (0.0, 0.0, 0.0)); } x.type (colvarvalue::type_scalar); @@ -700,7 +700,7 @@ colvar::rmsd::rmsd (std::string const &conf) parse_group (conf, "atoms", atoms); atom_groups.push_back (&atoms); - if (atoms.b_dummy) + if (atoms.b_dummy) cvm::fatal_error ("Error: \"atoms\" cannot be a dummy atom."); if (atoms.ref_pos_group != NULL) { @@ -732,7 +732,7 @@ colvar::rmsd::rmsd (std::string const &conf) std::string ref_pos_col; double ref_pos_col_value; - + if (get_keyval (conf, "refPositionsCol", ref_pos_col, std::string (""))) { // if provided, use PDB column to select coordinates bool found = get_keyval (conf, "refPositionsColValue", ref_pos_col_value, 0.0); @@ -771,7 +771,7 @@ colvar::rmsd::rmsd (std::string const &conf) } } - + void colvar::rmsd::calc_value() { // rotational-translational fit is handled by the atom group @@ -813,9 +813,9 @@ void colvar::rmsd::calc_force_invgrads() { atoms.read_system_forces(); ft.real_value = 0.0; - + // Note: gradient square norm is 1/N_atoms - + for (size_t ia = 0; ia < atoms.size(); ia++) { ft.real_value += atoms[ia].grad * atoms[ia].system_force; } @@ -832,7 +832,7 @@ void colvar::rmsd::calc_Jacobian_derivative() // gradient of the rotation matrix cvm::matrix2d grad_rot_mat; - // gradients of products of 2 quaternion components + // gradients of products of 2 quaternion components cvm::rvector g11, g22, g33, g01, g02, g03, g12, g13, g23; for (size_t ia = 0; ia < atoms.size(); ia++) { @@ -850,15 +850,15 @@ void colvar::rmsd::calc_Jacobian_derivative() g23 = (atoms.rot.q)[2]*dq[3] + (atoms.rot.q)[3]*dq[2]; // Gradient of the rotation matrix wrt current Cartesian position - grad_rot_mat[0][0] = -2.0 * (g22 + g33); - grad_rot_mat[1][0] = 2.0 * (g12 + g03); - grad_rot_mat[2][0] = 2.0 * (g13 - g02); - grad_rot_mat[0][1] = 2.0 * (g12 - g03); - grad_rot_mat[1][1] = -2.0 * (g11 + g33); - grad_rot_mat[2][1] = 2.0 * (g01 + g23); - grad_rot_mat[0][2] = 2.0 * (g02 + g13); - grad_rot_mat[1][2] = 2.0 * (g23 - g01); - grad_rot_mat[2][2] = -2.0 * (g11 + g22); + grad_rot_mat[0][0] = -2.0 * (g22 + g33); + grad_rot_mat[1][0] = 2.0 * (g12 + g03); + grad_rot_mat[2][0] = 2.0 * (g13 - g02); + grad_rot_mat[0][1] = 2.0 * (g12 - g03); + grad_rot_mat[1][1] = -2.0 * (g11 + g33); + grad_rot_mat[2][1] = 2.0 * (g01 + g23); + grad_rot_mat[0][2] = 2.0 * (g02 + g13); + grad_rot_mat[1][2] = 2.0 * (g23 - g01); + grad_rot_mat[2][2] = -2.0 * (g11 + g22); cvm::atom_pos &y = ref_pos[ia]; @@ -991,7 +991,7 @@ colvar::eigenvector::eigenvector (std::string const &conf) "and eigenvector must be defined.\n"); } - cvm::rvector eig_center (0.0, 0.0, 0.0); + cvm::atom_pos eig_center (0.0, 0.0, 0.0); for (size_t i = 0; i < atoms.size(); i++) { eig_center += eigenvec[i]; } @@ -1053,7 +1053,7 @@ colvar::eigenvector::eigenvector (std::string const &conf) } } - + void colvar::eigenvector::calc_value() { x.real_value = 0.0; @@ -1087,7 +1087,7 @@ void colvar::eigenvector::calc_force_invgrads() { atoms.read_system_forces(); ft.real_value = 0.0; - + for (size_t ia = 0; ia < atoms.size(); ia++) { ft.real_value += eigenvec_invnorm2 * atoms[ia].grad * atoms[ia].system_force; @@ -1101,10 +1101,10 @@ void colvar::eigenvector::calc_Jacobian_derivative() cvm::matrix2d grad_rot_mat; cvm::quaternion &quat0 = atoms.rot.q; - // gradients of products of 2 quaternion components + // gradients of products of 2 quaternion components cvm::rvector g11, g22, g33, g01, g02, g03, g12, g13, g23; - cvm::atom_pos x_relative; + cvm::atom_pos x_relative; cvm::real sum = 0.0; for (size_t ia = 0; ia < atoms.size(); ia++) { @@ -1126,15 +1126,15 @@ void colvar::eigenvector::calc_Jacobian_derivative() // Gradient of the inverse rotation matrix wrt current Cartesian position // (transpose of the gradient of the direct rotation) - grad_rot_mat[0][0] = -2.0 * (g22 + g33); - grad_rot_mat[0][1] = 2.0 * (g12 + g03); - grad_rot_mat[0][2] = 2.0 * (g13 - g02); - grad_rot_mat[1][0] = 2.0 * (g12 - g03); - grad_rot_mat[1][1] = -2.0 * (g11 + g33); - grad_rot_mat[1][2] = 2.0 * (g01 + g23); - grad_rot_mat[2][0] = 2.0 * (g02 + g13); - grad_rot_mat[2][1] = 2.0 * (g23 - g01); - grad_rot_mat[2][2] = -2.0 * (g11 + g22); + grad_rot_mat[0][0] = -2.0 * (g22 + g33); + grad_rot_mat[0][1] = 2.0 * (g12 + g03); + grad_rot_mat[0][2] = 2.0 * (g13 - g02); + grad_rot_mat[1][0] = 2.0 * (g12 - g03); + grad_rot_mat[1][1] = -2.0 * (g11 + g33); + grad_rot_mat[1][2] = 2.0 * (g01 + g23); + grad_rot_mat[2][0] = 2.0 * (g02 + g13); + grad_rot_mat[2][1] = 2.0 * (g23 - g01); + grad_rot_mat[2][2] = -2.0 * (g11 + g22); for (size_t i = 0; i < 3; i++) { for (size_t j = 0; j < 3; j++) { @@ -1143,7 +1143,7 @@ void colvar::eigenvector::calc_Jacobian_derivative() } } - jd.real_value = sum * std::sqrt (eigenvec_invnorm2); + jd.real_value = sum * std::sqrt (eigenvec_invnorm2); } diff --git a/lib/colvars/colvarcomp_protein.cpp b/lib/colvars/colvarcomp_protein.cpp index b30d50e1c1..1750782b7a 100644 --- a/lib/colvars/colvarcomp_protein.cpp +++ b/lib/colvars/colvarcomp_protein.cpp @@ -122,7 +122,7 @@ void colvar::alpha_angles::calc_value() if (theta.size()) { - cvm::real const theta_norm = + cvm::real const theta_norm = (1.0-hb_coeff) / cvm::real (theta.size()); for (size_t i = 0; i < theta.size(); i++) { @@ -162,7 +162,7 @@ void colvar::alpha_angles::calc_value() void colvar::alpha_angles::calc_gradients() { - for (size_t i = 0; i < theta.size(); i++) + for (size_t i = 0; i < theta.size(); i++) (theta[i])->calc_gradients(); for (size_t i = 0; i < hb.size(); i++) @@ -175,9 +175,9 @@ void colvar::alpha_angles::apply_force (colvarvalue const &force) if (theta.size()) { - cvm::real const theta_norm = + cvm::real const theta_norm = (1.0-hb_coeff) / cvm::real (theta.size()); - + for (size_t i = 0; i < theta.size(); i++) { cvm::real const t = ((theta[i])->value().real_value-theta_ref)/theta_tol; @@ -185,10 +185,10 @@ void colvar::alpha_angles::apply_force (colvarvalue const &force) (1.0 - std::pow (t, (int) 4)) ); cvm::real const dfdt = - 1.0/(1.0 - std::pow (t, (int) 4)) * + 1.0/(1.0 - std::pow (t, (int) 4)) * ( (-2.0 * t) + (-1.0*f)*(-4.0 * std::pow (t, (int) 3)) ); - (theta[i])->apply_force (theta_norm * + (theta[i])->apply_force (theta_norm * dfdt * (1.0/theta_tol) * force.real_value ); } @@ -216,7 +216,7 @@ void colvar::alpha_angles::apply_force (colvarvalue const &force) // of this cvc (alpha) // This is true of all cvcs with sub-cvcs, and those // that do not calculate explicit gradients - // SO: we need a flag giving the availability of + // SO: we need a flag giving the availability of // atomic gradients colvar::dihedPC::dihedPC (std::string const &conf) : cvc (conf) @@ -260,7 +260,7 @@ colvar::dihedPC::dihedPC (std::string const &conf) std::string vecFileName; int vecNumber; if (get_keyval (conf, "vectorFile", vecFileName, vecFileName)) { - get_keyval (conf, "vectorNumber", vecNumber, 0); + get_keyval (conf, "vectorNumber", vecNumber, 0); if (vecNumber < 1) cvm::fatal_error ("A positive value of vectorNumber is required."); diff --git a/lib/colvars/colvarcomp_rotations.cpp b/lib/colvars/colvarcomp_rotations.cpp index 50c9e0da2e..b77c563878 100644 --- a/lib/colvars/colvarcomp_rotations.cpp +++ b/lib/colvars/colvarcomp_rotations.cpp @@ -74,7 +74,7 @@ colvar::orientation::orientation (std::string const &conf) } - + colvar::orientation::orientation() : cvc () { @@ -160,7 +160,7 @@ void colvar::orientation_angle::calc_value() void colvar::orientation_angle::calc_gradients() { cvm::real const dxdq0 = - ( ((rot.q).q0 * (rot.q).q0 < 1.0) ? + ( ((rot.q).q0 * (rot.q).q0 < 1.0) ? ((180.0 / PI) * (-2.0) / std::sqrt (1.0 - ((rot.q).q0 * (rot.q).q0))) : 0.0 ); diff --git a/lib/colvars/colvargrid.cpp b/lib/colvars/colvargrid.cpp index c6099bcb8f..a300b91340 100644 --- a/lib/colvars/colvargrid.cpp +++ b/lib/colvars/colvargrid.cpp @@ -141,7 +141,7 @@ void colvar_grid_gradient::write_1D_integral (std::ostream &os) { cvm::real bin, min, integral; std::vector int_vals; - + os << "# xi A(xi)\n"; if ( cv.size() != 1 ) { @@ -162,7 +162,7 @@ void colvar_grid_gradient::write_1D_integral (std::ostream &os) } for (std::vector ix = new_index(); index_ok (ix); incr (ix), bin += 1.0 ) { - + if (samples) { size_t const samples_here = samples->value (ix); if (samples_here) diff --git a/lib/colvars/colvargrid.h b/lib/colvars/colvargrid.h index 80a7b70b16..ccaf046039 100644 --- a/lib/colvars/colvargrid.h +++ b/lib/colvars/colvargrid.h @@ -266,11 +266,11 @@ public: } - { + { cvm::real nbins = ( upper_boundaries[i].real_value - lower_boundaries[i].real_value ) / widths[i]; int nbins_round = (int)(nbins+0.5); - + if (std::fabs (nbins - cvm::real (nbins_round)) > 1.0E-10) { cvm::log ("Warning: grid interval ("+ cvm::to_str (lower_boundaries[i], cvm::cv_width, cvm::cv_prec)+" - "+ @@ -284,7 +284,7 @@ public: if (cvm::debug()) cvm::log ("Number of points is "+cvm::to_str ((int) nbins_round)+ " for the colvar no. "+cvm::to_str (i+1)+".\n"); - + nx_i.push_back (nbins_round); } @@ -336,7 +336,7 @@ public: { return lower_boundaries[i].real_value + widths[i] * (0.5 + i_bin); } - + /// \brief Same as the standard version, but uses different parameters inline colvarvalue bin_to_value_scalar (int const &i_bin, colvarvalue const &new_offset, @@ -349,7 +349,7 @@ public: inline void set_value (std::vector const &ix, T const &t, size_t const &imult = 0) - { + { data[this->address (ix)+imult] = t; has_data = true; } @@ -367,7 +367,7 @@ public: /// \brief Add a constant to all elements (fast loop) inline void add_constant (T const &t) { - for (size_t i = 0; i < nt; i++) + for (size_t i = 0; i < nt; i++) data[i] += t; has_data = true; } @@ -375,11 +375,11 @@ public: /// \brief Multiply all elements by a scalar constant (fast loop) inline void multiply_constant (cvm::real const &a) { - for (size_t i = 0; i < nt; i++) + for (size_t i = 0; i < nt; i++) data[i] *= a; } - + /// \brief Get the bin indices corresponding to the provided values of /// the colvars inline std::vector const get_colvars_index (std::vector const &values) const @@ -432,7 +432,7 @@ public: /// \brief Add data from another grid of the same type - /// + /// /// Note: this function maps other_grid inside this one regardless /// of whether it fits or not. void map_grid (colvar_grid const &other_grid) @@ -482,11 +482,11 @@ public: if (other_grid.multiplicity() != this->multiplicity()) cvm::fatal_error ("Error: trying to sum togetehr two grids with values of " "different multiplicity.\n"); - if (scale_factor != 1.0) + if (scale_factor != 1.0) for (size_t i = 0; i < data.size(); i++) { data[i] += scale_factor * other_grid.data[i]; } - else + else // skip multiplication if possible for (size_t i = 0; i < data.size(); i++) { data[i] += other_grid.data[i]; @@ -571,30 +571,30 @@ public: std::ostream & write_params (std::ostream &os) { os << "grid_parameters {\n n_colvars " << nd << "\n"; - + os << " lower_boundaries "; - for (size_t i = 0; i < nd; i++) + for (size_t i = 0; i < nd; i++) os << " " << lower_boundaries[i]; os << "\n"; os << " upper_boundaries "; - for (size_t i = 0; i < nd; i++) + for (size_t i = 0; i < nd; i++) os << " " << upper_boundaries[i]; os << "\n"; os << " widths "; - for (size_t i = 0; i < nd; i++) + for (size_t i = 0; i < nd; i++) os << " " << widths[i]; os << "\n"; os << " sizes "; - for (size_t i = 0; i < nd; i++) + for (size_t i = 0; i < nd; i++) os << " " << nx[i]; os << "\n"; os << "}\n"; return os; - } + } bool parse_params (std::string const &conf) @@ -648,9 +648,9 @@ public: { for (size_t i = 0; i < nd; i++) { if ( (std::sqrt (cv[i]->dist2 (cv[i]->lower_boundary, - lower_boundaries[i])) > 1.0E-10) || + lower_boundaries[i])) > 1.0E-10) || (std::sqrt (cv[i]->dist2 (cv[i]->upper_boundary, - upper_boundaries[i])) > 1.0E-10) || + upper_boundaries[i])) > 1.0E-10) || (std::sqrt (cv[i]->dist2 (cv[i]->width, widths[i])) > 1.0E-10) ) { cvm::fatal_error ("Error: restart information for a grid is " @@ -669,11 +669,11 @@ public: // matter: boundaries should be EXACTLY the same (otherwise, // map_grid() should be used) if ( (std::fabs (other_grid.lower_boundaries[i] - - lower_boundaries[i]) > 1.0E-10) || + lower_boundaries[i]) > 1.0E-10) || (std::fabs (other_grid.upper_boundaries[i] - - upper_boundaries[i]) > 1.0E-10) || + upper_boundaries[i]) > 1.0E-10) || (std::fabs (other_grid.widths[i] - - widths[i]) > 1.0E-10) || + widths[i]) > 1.0E-10) || (data.size() != other_grid.data.size()) ) { cvm::fatal_error ("Error: inconsistency between " "two grids that are supposed to be equal, " @@ -681,7 +681,7 @@ public: } } } - + /// \brief Write the grid data without labels, as they are /// represented in memory @@ -714,7 +714,7 @@ public: std::istream & read_raw (std::istream &is) { size_t const start_pos = is.tellg(); - + for (std::vector ix = new_index(); index_ok (ix); incr (ix)) { for (size_t imult = 0; imult < mult; imult++) { T new_value; @@ -845,7 +845,7 @@ std::istream & read_multicol (std::istream &is, bool add = false) if ( !(is >> x) ) end_of_file = true; bin[i] = value_to_bin_scalar (x, i); } - if (end_of_file) break; + if (end_of_file) break; for (size_t imult = 0; imult < mult; imult++) { is >> new_value[imult]; @@ -904,7 +904,7 @@ public: ++(data[this->address (ix)]); } - /// \brief Get the binned count indexed by ix from the newly read data + /// \brief Get the binned count indexed by ix from the newly read data inline size_t const & new_count (std::vector const &ix, size_t const &imult = 0) { @@ -993,7 +993,7 @@ public: A0 += data[address (ix)]; grad[n] = 0.5 * (A1 - A0) / widths[n]; } - return grad; + return grad; } /// \brief Return the value of the function at ix divided by its diff --git a/lib/colvars/colvarmodule.cpp b/lib/colvars/colvarmodule.cpp index 98e05ca00d..03fe18da94 100644 --- a/lib/colvars/colvarmodule.cpp +++ b/lib/colvars/colvarmodule.cpp @@ -9,14 +9,14 @@ colvarmodule::colvarmodule (char const *config_filename, colvarproxy *proxy_in) -{ +{ // pointer to the proxy object if (proxy == NULL) { proxy = proxy_in; parse = new colvarparse(); } else { - cvm::fatal_error ("Error: trying to allocate twice the collective " - "variable module.\n"); + cvm::fatal_error ("Error: trying to allocate the collective " + "variable module twice.\n"); } cvm::log (cvm::line_marker); @@ -44,6 +44,11 @@ colvarmodule::colvarmodule (char const *config_filename, config_s.close(); } + std::string index_file_name; + if (parse->get_keyval (conf, "indexFile", index_file_name)) { + read_index_file (index_file_name.c_str()); + } + parse->get_keyval (conf, "analysis", b_analysis, false); parse->get_keyval (conf, "debugGradientsStepSize", debug_gradients_step_size, 1.0e-07, @@ -80,12 +85,10 @@ colvarmodule::colvarmodule (char const *config_filename, std::string (output_prefix+".colvars.state") : std::string ("colvars.state"))+"\".\n"); - cv_traj_name = + cv_traj_name = (output_prefix.size() ? std::string (output_prefix+".colvars.traj") : std::string ("colvars.traj")); - cvm::log ("The trajectory file will be \""+ - cv_traj_name+"\".\n"); if (cv_traj_freq) { // open trajectory file @@ -94,6 +97,8 @@ colvarmodule::colvarmodule (char const *config_filename, "\".\n"); cv_traj_os.open (cv_traj_name.c_str(), std::ios::app); } else { + cvm::log ("Writing to colvar trajectory file \""+cv_traj_name+ + "\".\n"); proxy->backup_file (cv_traj_name.c_str()); cv_traj_os.open (cv_traj_name.c_str(), std::ios::out); } @@ -135,7 +140,7 @@ colvarmodule::colvarmodule (char const *config_filename, } -std::istream & colvarmodule::read_restart (std::istream &is) +std::istream & colvarmodule::read_restart (std::istream &is) { { // read global restart information @@ -192,7 +197,7 @@ void colvarmodule::init_colvars (std::string const &conf) (colvars.back())->check_keywords (colvar_conf, "colvar"); cvm::decrease_depth(); } else { - cvm::log ("Warning: \"colvar\" keyword found without any configuration.\n"); + cvm::log ("Warning: \"colvar\" keyword found without any configuration.\n"); } colvar_conf = ""; } @@ -347,13 +352,13 @@ void colvarmodule::calc() { } // calculate collective variables and their gradients - if (cvm::debug()) + if (cvm::debug()) cvm::log ("Calculating collective variables.\n"); cvm::increase_depth(); for (std::vector::iterator cvi = colvars.begin(); cvi != colvars.end(); cvi++) { - (*cvi)->calc(); + (*cvi)->calc(); } cvm::decrease_depth(); @@ -365,7 +370,7 @@ void colvarmodule::calc() { for (std::vector::iterator bi = biases.begin(); bi != biases.end(); bi++) { - total_bias_energy += (*bi)->update(); + total_bias_energy += (*bi)->update(); } cvm::decrease_depth(); @@ -376,12 +381,12 @@ void colvarmodule::calc() { for (std::vector::iterator cvi = colvars.begin(); cvi != colvars.end(); cvi++) { - (*cvi)->reset_bias_force(); + (*cvi)->reset_bias_force(); } for (std::vector::iterator bi = biases.begin(); bi != biases.end(); bi++) { - (*bi)->communicate_forces(); + (*bi)->communicate_forces(); } cvm::decrease_depth(); @@ -393,12 +398,12 @@ void colvarmodule::calc() { for (std::vector::iterator cvi = colvars.begin(); cvi != colvars.end(); cvi++) { - (*cvi)->analyse(); + (*cvi)->analyse(); } for (std::vector::iterator bi = biases.begin(); bi != biases.end(); bi++) { - (*bi)->analyse(); + (*bi)->analyse(); } cvm::decrease_depth(); } @@ -426,7 +431,7 @@ void colvarmodule::calc() { cvi != colvars.end(); cvi++) { if ((*cvi)->tasks[colvar::task_gradients]) - (*cvi)->communicate_forces(); + (*cvi)->communicate_forces(); } cvm::decrease_depth(); @@ -442,7 +447,7 @@ void colvarmodule::calc() { if (!write_restart (restart_out_os)) cvm::fatal_error ("Error: in writing restart file.\n"); restart_out_os.close(); - } + } } // write trajectory file, if needed @@ -471,15 +476,20 @@ void colvarmodule::calc() { if ((cvm::step_absolute() % (cv_traj_freq * 1000)) == 0 || cvm::step_relative() == 0) { cv_traj_os << "# " << cvm::wrap_string ("step", cvm::it_width-2) << " "; - if (cvm::debug()) + if (cvm::debug()) cv_traj_os.flush(); for (std::vector::iterator cvi = colvars.begin(); cvi != colvars.end(); cvi++) { (*cvi)->write_traj_label (cv_traj_os); } + for (std::vector::iterator bi = biases.begin(); + bi != biases.end(); + bi++) { + (*bi)->write_traj_label (cv_traj_os); + } cv_traj_os << "\n"; - if (cvm::debug()) + if (cvm::debug()) cv_traj_os.flush(); } cvm::decrease_depth(); @@ -494,13 +504,18 @@ void colvarmodule::calc() { cvi++) { (*cvi)->write_traj (cv_traj_os); } + for (std::vector::iterator bi = biases.begin(); + bi != biases.end(); + bi++) { + (*bi)->write_traj (cv_traj_os); + } cv_traj_os << "\n"; if (cvm::debug()) cv_traj_os.flush(); } cvm::decrease_depth(); - if (restart_out_freq) { + if (restart_out_freq) { // flush the trajectory file if we are at the restart frequency if ( (cvm::step_relative() > 0) && ((cvm::step_absolute() % restart_out_freq) == 0) ) { @@ -527,7 +542,7 @@ void colvarmodule::analyze() cvi != colvars.end(); cvi++) { cvm::increase_depth(); - (*cvi)->analyse(); + (*cvi)->analyse(); cvm::decrease_depth(); } @@ -536,12 +551,20 @@ void colvarmodule::analyze() bi != biases.end(); bi++) { cvm::increase_depth(); - (*bi)->analyse(); + (*bi)->analyse(); cvm::decrease_depth(); } } +void colvarmodule::setup() +{ + // loop over all components of all colvars to reset masses of all groups + for (std::vector::iterator cvi = colvars.begin(); + cvi != colvars.end(); cvi++) { + (*cvi)->setup(); + } +} colvarmodule::~colvarmodule() { @@ -565,7 +588,7 @@ colvarmodule::~colvarmodule() delete parse; proxy = NULL; -} +} void colvarmodule::write_output_files() @@ -590,7 +613,7 @@ void colvarmodule::write_output_files() (*cvi)->write_output_files(); } cvm::decrease_depth(); - + // do not close to avoid problems with multiple NAMD runs cv_traj_os.flush(); } @@ -631,7 +654,7 @@ bool colvarmodule::read_traj (char const *traj_filename, continue; - } else { + } else { if ((it % 1000) == 0) std::cerr << "Reading from trajectory, step = " << it @@ -721,6 +744,55 @@ void cvm::exit (std::string const &message) } +void cvm::read_index_file (char const *filename) +{ + std::ifstream is (filename); + if (!is.good()) + fatal_error ("Error: in opening index file \""+ + std::string (filename)+"\".\n"); + // std::list::iterator names_i = cvm::index_group_names.begin(); + // std::list >::iterator lists_i = cvm::index_groups.begin(); + while (is.good()) { + char open, close; + std::string group_name; + if ( (is >> open) && (open == '[') && + (is >> group_name) && + (is >> close) && (close == ']') ) { + cvm::index_group_names.push_back (group_name); + cvm::index_groups.push_back (std::vector ()); + } else { + cvm::fatal_error ("Error: in parsing index file \""+ + std::string (filename)+"\".\n"); + } + + int atom_number = 1; + size_t pos = is.tellg(); + while ( (is >> atom_number) && (atom_number > 0) ) { + (cvm::index_groups.back()).push_back (atom_number); + pos = is.tellg(); + } + is.clear(); + is.seekg (pos, std::ios::beg); + std::string delim; + if ( (is >> delim) && (delim == "[") ) { + // new group + is.clear(); + is.seekg (pos, std::ios::beg); + } else { + break; + } + } + + cvm::log ("The following index groups were read from the index file \""+ + std::string (filename)+"\":\n"); + std::list::iterator names_i = cvm::index_group_names.begin(); + std::list >::iterator lists_i = cvm::index_groups.begin(); + for ( ; names_i != cvm::index_group_names.end() ; names_i++, lists_i++) { + cvm::log (" "+(*names_i)+" ("+cvm::to_str (lists_i->size())+" atoms).\n"); + } + +} + // static pointers std::vector colvarmodule::colvars; @@ -741,6 +813,8 @@ size_t colvarmodule::cv_traj_freq = 0; size_t colvarmodule::depth = 0; bool colvarmodule::b_analysis = false; cvm::real colvarmodule::rotation::crossing_threshold = 1.0E-04; +std::list colvarmodule::index_group_names; +std::list > colvarmodule::index_groups; // file name prefixes @@ -827,7 +901,7 @@ std::istream & operator >> (std::istream &is, colvarmodule::quaternion &q) std::string ("euler")) ) { // parse the Euler angles - + char sep; cvm::real phi, theta, psi; if ( !(is >> sep) || !(sep == '(') || @@ -846,7 +920,7 @@ std::istream & operator >> (std::istream &is, colvarmodule::quaternion &q) // parse the quaternion components - is.seekg (start_pos, std::ios::beg); + is.seekg (start_pos, std::ios::beg); char sep; if ( !(is >> sep) || !(sep == '(') || !(is >> q.q0) || !(is >> sep) || !(sep == ',') || @@ -932,15 +1006,13 @@ cvm::quaternion::position_derivative_inner (cvm::rvector const &pos, + + // Calculate the optimal rotation between two groups, and implement it // as a quaternion. The method is the one documented in: Coutsias EA, // Seok C, Dill KA. Using quaternions to calculate RMSD. J Comput // Chem. 25(15):1849-57 (2004) DOI: 10.1002/jcc.20110 PubMed: 15376254 - - - - void colvarmodule::rotation::build_matrix (std::vector const &pos1, std::vector const &pos2, matrix2d &S) @@ -959,7 +1031,7 @@ void colvarmodule::rotation::build_matrix (std::vector const &pos C.zx() += pos1[i].z * pos2[i].x; C.zy() += pos1[i].z * pos2[i].y; C.zz() += pos1[i].z * pos2[i].z; - } + } // build the "overlap" matrix, whose eigenvectors are stationary // points of the RMSD in the space of rotations @@ -1068,11 +1140,12 @@ void colvarmodule::rotation::calc_optimal_rotation if (q_old.norm2() > 0.0) { q.match (q_old); if (q_old.inner (q) < (1.0 - crossing_threshold)) { - cvm::log ("Warning: discontinuous rotation!\n"); + cvm::log ("Warning: one molecular orientation has changed by more than "+ + cvm::to_str (crossing_threshold)+": discontinuous rotation ?\n"); } } q_old = q; - + if (cvm::debug()) { if (b_debug_gradients) { cvm::log ("L0 = "+cvm::to_str (L0, cvm::cv_width, cvm::cv_prec)+ @@ -1143,8 +1216,8 @@ void colvarmodule::rotation::calc_optimal_rotation for (size_t i = 0; i < 4; i++) { for (size_t j = 0; j < 4; j++) { dq0_1[p] += - (Q1[i] * ds_1[i][j] * Q0[j]) / (L0-L1) * Q1[p] + - (Q2[i] * ds_1[i][j] * Q0[j]) / (L0-L2) * Q2[p] + + (Q1[i] * ds_1[i][j] * Q0[j]) / (L0-L1) * Q1[p] + + (Q2[i] * ds_1[i][j] * Q0[j]) / (L0-L2) * Q2[p] + (Q3[i] * ds_1[i][j] * Q0[j]) / (L0-L3) * Q3[p]; } } @@ -1193,15 +1266,15 @@ void colvarmodule::rotation::calc_optimal_rotation for (size_t i = 0; i < 4; i++) { for (size_t j = 0; j < 4; j++) { dq0_2[p] += - (Q1[i] * ds_2[i][j] * Q0[j]) / (L0-L1) * Q1[p] + - (Q2[i] * ds_2[i][j] * Q0[j]) / (L0-L2) * Q2[p] + + (Q1[i] * ds_2[i][j] * Q0[j]) / (L0-L1) * Q1[p] + + (Q2[i] * ds_2[i][j] * Q0[j]) / (L0-L2) * Q2[p] + (Q3[i] * ds_2[i][j] * Q0[j]) / (L0-L3) * Q3[p]; } } } if (cvm::debug()) { - + if (b_debug_gradients) { matrix2d S_new; @@ -1216,7 +1289,7 @@ void colvarmodule::rotation::calc_optimal_rotation // diagonalize the new overlap matrix for (size_t i = 0; i < 4; i++) { for (size_t j = 0; j < 4; j++) { - S_new[i][j] += + S_new[i][j] += colvarmodule::debug_gradients_step_size * ds_2[i][j][comp]; } } diff --git a/lib/colvars/colvarmodule.h b/lib/colvars/colvarmodule.h index 7449ae23f7..2587f95d88 100644 --- a/lib/colvars/colvarmodule.h +++ b/lib/colvars/colvarmodule.h @@ -2,16 +2,16 @@ #define COLVARMODULE_H #ifndef COLVARS_VERSION -#define COLVARS_VERSION "2013-04-17" +#define COLVARS_VERSION "2013-06-19" #endif #ifndef COLVARS_DEBUG #define COLVARS_DEBUG false #endif -/// \file colvarmodule.h +/// \file colvarmodule.h /// \brief Collective variables main module -/// +/// /// This file declares the main class for defining and manipulating /// collective variables: there should be only one instance of this /// class, because several variables are made static (i.e. they are @@ -40,7 +40,7 @@ class colvarproxy; /// Class to control the collective variables calculation. An object /// (usually one) of this class is spawned from the MD program, /// containing all i/o routines and general interface. -/// +/// /// At initialization, the colvarmodule object creates a proxy object /// to provide a transparent interface between the MD program and the /// child objects @@ -54,7 +54,7 @@ private: public: friend class colvarproxy; - + /// Defining an abstract real number allows to switch precision typedef double real; /// Residue identifier @@ -147,7 +147,7 @@ public: /// \brief Number of histograms initialized (no limit on the /// number) static size_t n_histo_biases; - + /// \brief Whether debug output should be enabled (compile-time option) static inline bool debug() { @@ -157,8 +157,9 @@ public: /// \brief Constructor \param config_name Configuration file name /// \param restart_name (optional) Restart file name - colvarmodule (char const *config_name, + colvarmodule (char const *config_name, colvarproxy *proxy_in); + /// Destructor ~colvarmodule(); @@ -168,6 +169,11 @@ public: /// Initialize collective variable biases void init_biases (std::string const &conf); + /// Re-initialize data at the beginning of a run. For use with + /// MD codes that can change system parameters like atom masses + /// between run commands. + void setup(); + /// Load new configuration for the given bias - /// currently works for harmonic (force constant and/or centers) void change_configuration (std::string const &bias_name, std::string const &conf); @@ -194,16 +200,16 @@ public: bool read_traj (char const *traj_filename, size_t traj_read_begin, size_t traj_read_end); - + /// Get the pointer of a colvar from its name (returns NULL if not found) static colvar * colvar_p (std::string const &name); /// Quick conversion of an object to a string - template static std::string to_str (T const &x, + template static std::string to_str (T const &x, size_t const &width = 0, size_t const &prec = 0); /// Quick conversion of a vector of objects to a string - template static std::string to_str (std::vector const &x, + template static std::string to_str (std::vector const &x, size_t const &width = 0, size_t const &prec = 0); @@ -247,10 +253,10 @@ public: /// \brief Time step of MD integrator (fs) static real dt(); - + /// Request calculation of system force from MD engine static void request_system_force(); - + /// Print a message to the main log static void log (std::string const &message); @@ -278,7 +284,7 @@ public: /// \brief Get the closest periodic image to a reference position /// \param pos The position to look for the closest periodic image - /// \param ref_pos (optional) The reference position + /// \param ref_pos (optional) The reference position static void select_closest_image (atom_pos &pos, atom_pos const &ref_pos); @@ -290,6 +296,16 @@ public: atom_pos const &ref_pos); + /// \brief Names of groups from a Gromacs .ndx file to be read at startup + static std::list index_group_names; + + /// \brief Groups from a Gromacs .ndx file read at startup + static std::list > index_groups; + + /// \brief Read a Gromacs .ndx file + static void read_index_file (char const *filename); + + /// \brief Create atoms from a file \param filename name of the file /// (usually a PDB) \param atoms array of the atoms to be allocated /// \param pdb_field (optiona) if "filename" is a PDB file, use this @@ -371,7 +387,7 @@ std::ostream & operator << (std::ostream &os, cvm::rvector const &v); std::istream & operator >> (std::istream &is, cvm::rvector &v); -template std::string cvm::to_str (T const &x, +template std::string cvm::to_str (T const &x, size_t const &width, size_t const &prec) { std::ostringstream os; @@ -384,7 +400,7 @@ template std::string cvm::to_str (T const &x, return os.str(); } -template std::string cvm::to_str (std::vector const &x, +template std::string cvm::to_str (std::vector const &x, size_t const &width, size_t const &prec) { if (!x.size()) return std::string (""); @@ -434,7 +450,7 @@ inline void cvm::request_system_force() { proxy->request_system_force (true); } - + inline void cvm::select_closest_image (atom_pos &pos, atom_pos const &ref_pos) { diff --git a/lib/colvars/colvarparse.cpp b/lib/colvars/colvarparse.cpp index e08746c547..2e62072f34 100644 --- a/lib/colvars/colvarparse.cpp +++ b/lib/colvars/colvarparse.cpp @@ -241,11 +241,11 @@ _get_keyval_vector_ (colvarvalue); -bool colvarparse::get_keyval (std::string const &conf, - char const *key, - bool &value, - bool const &def_value, - Parse_Mode const parse_mode) +bool colvarparse::get_keyval (std::string const &conf, + char const *key, + bool &value, + bool const &def_value, + Parse_Mode const parse_mode) { std::string data; bool b_found = false, b_found_any = false; @@ -277,7 +277,7 @@ bool colvarparse::get_keyval (std::string const &conf, (data == std::string ("false")) ) { value = false; } else - cvm::fatal_error ("Error: boolean values only are allowed " + cvm::fatal_error ("Error: boolean values only are allowed " "for \""+std::string (key)+"\".\n"); if (parse_mode != parse_silent) { cvm::log ("# "+std::string (key)+" = "+ @@ -371,8 +371,8 @@ void colvarparse::check_keywords (std::string &conf, char const *key) std::string uk; std::istringstream line_is (line); line_is >> uk; - if (cvm::debug()) - cvm::log ("Checking the validity of \""+uk+"\" from line:\n" + line); + // if (cvm::debug()) + // cvm::log ("Checking the validity of \""+uk+"\" from line:\n" + line); uk = to_lower_cppstr (uk); bool found_keyword = false; @@ -426,8 +426,8 @@ bool colvarparse::key_lookup (std::string const &conf, colvarparse::dummy_pos = 0; // start from the first occurrence of key - size_t pos = conf_lower.find (key, save_pos); - + size_t pos = conf_lower.find (key, save_pos); + // iterate over all instances until it finds the isolated keyword while (true) { @@ -442,7 +442,7 @@ bool colvarparse::key_lookup (std::string const &conf, if ( std::string ("\n"+white_space+ "}").find (conf[pos-1]) == std::string::npos ) { - // none of the valid delimiting characters is on the left of key + // none of the valid delimiting characters is on the left of key b_isolated_left = false; } } @@ -451,7 +451,7 @@ bool colvarparse::key_lookup (std::string const &conf, if ( std::string ("\n"+white_space+ "{").find (conf[pos+key.size()]) == std::string::npos ) { - // none of the valid delimiting characters is on the right of key + // none of the valid delimiting characters is on the right of key b_isolated_right = false; } } @@ -461,7 +461,7 @@ bool colvarparse::key_lookup (std::string const &conf, bool const b_isolated = (b_isolated_left && b_isolated_right && b_not_within_block); - + if (b_isolated) { // found it break; @@ -490,7 +490,7 @@ bool colvarparse::key_lookup (std::string const &conf, size_t line_begin = (pl == std::string::npos) ? 0 : pos; size_t nl = conf.find ("\n", pos); size_t line_end = (nl == std::string::npos) ? conf.size() : nl; - std::string line (conf, line_begin, (line_end-line_begin)); + std::string line (conf, line_begin, (line_end-line_begin)); size_t data_begin = (to_lower_cppstr (line)).find (key) + key.size(); data_begin = line.find_first_not_of (white_space, data_begin+1); @@ -527,9 +527,9 @@ bool colvarparse::key_lookup (std::string const &conf, line_begin = line_end; nl = conf.find ('\n', line_begin+1); - if (nl == std::string::npos) + if (nl == std::string::npos) line_end = conf.size(); - else + else line_end = nl; line.append (conf, line_begin, (line_end-line_begin)); @@ -565,7 +565,7 @@ bool colvarparse::key_lookup (std::string const &conf, // << "\n"; } } - + save_pos = line_end; return true; diff --git a/lib/colvars/colvarparse.h b/lib/colvars/colvarparse.h index e7e1d96275..d3b3968a79 100644 --- a/lib/colvars/colvarparse.h +++ b/lib/colvars/colvarparse.h @@ -53,15 +53,15 @@ public: {} /// How a keyword is parsed in a string - enum Parse_Mode { + enum Parse_Mode { /// \brief (default) Read the first instance of a keyword (if /// any), report its value, and print a warning when there is more /// than one - parse_normal, + parse_normal, /// \brief Like parse_normal, but don't send any message to the log /// (useful e.g. in restart files when such messages are very /// numerous and redundant) - parse_silent + parse_silent }; /// \fn get_keyval bool const get_keyval (std::string const &conf, @@ -112,7 +112,7 @@ public: std::vector<_type_> const &def_values = \ std::vector<_type_> (0, static_cast<_type_>(_def_value_)), \ Parse_Mode const parse_mode = parse_normal) - + _get_keyval_vector_proto_ (int, 0); _get_keyval_vector_proto_ (size_t, 0); _get_keyval_vector_proto_ (std::string, std::string ("")); @@ -169,7 +169,7 @@ public: /// data (optional) holds the string provided after "key", if any /// \param save_pos (optional) stores the position of the keyword /// within "conf", useful when doing multiple calls \param - /// save_delimiters (optional) + /// save_delimiters (optional) bool key_lookup (std::string const &conf, char const *key, std::string &data = dummy_string, diff --git a/lib/colvars/colvarproxy.h b/lib/colvars/colvarproxy.h index 0af4826c96..c1416f13b7 100644 --- a/lib/colvars/colvarproxy.h +++ b/lib/colvars/colvarproxy.h @@ -16,6 +16,12 @@ public: /// Pointer to the instance of colvarmodule colvarmodule *colvars; + /// Default destructor + virtual inline ~colvarproxy() {} + + + // **************** SYSTEM-WIDE PHYSICAL QUANTITIES **************** + /// \brief Value of the unit for atomic coordinates with respect to /// angstroms (used by some variables for hard-coded default values) virtual cvm::real unit_angstrom() = 0; @@ -29,21 +35,11 @@ public: /// \brief Time step of the simulation (fs) virtual cvm::real dt() = 0; - /// Pass restraint energy value for current timestep to MD engine - virtual void add_energy (cvm::real energy) = 0; + /// \brief Pseudo-random number with Gaussian distribution + virtual cvm::real rand_gaussian (void) = 0; - /// Tell the proxy whether system forces are needed - virtual void request_system_force (bool yesno) = 0; - - /// Print a message to the main log - virtual void log (std::string const &message) = 0; - - /// Print a message to the main log and exit with error code - virtual void fatal_error (std::string const &message) = 0; - - /// Print a message to the main log and exit normally - virtual void exit (std::string const &message) = 0; + // **************** SIMULATION PARAMETERS **************** /// \brief Prefix to be used for input files (restarts, not /// configuration) @@ -59,25 +55,32 @@ public: /// \brief Restarts will be fritten each time this number of steps has passed virtual size_t restart_frequency() = 0; + + + // **************** ACCESS ATOMIC DATA **************** + + /// Pass restraint energy value for current timestep to MD engine + virtual void add_energy (cvm::real energy) = 0; + + /// Tell the proxy whether system forces are needed (may not always be available) + virtual void request_system_force (bool yesno) = 0; + + + // **************** PERIODIC BOUNDARY CONDITIONS **************** - /// \brief Get the simple distance vector between two positions - /// (with periodic boundary conditions handled transparently) + /// \brief Get the PBC-aware distance vector between two positions virtual cvm::rvector position_distance (cvm::atom_pos const &pos1, cvm::atom_pos const &pos2) = 0; - /// \brief Get the square distance between two positions (with - /// periodic boundary conditions handled transparently) - /// - /// Note: in the case of periodic boundary conditions, this provides - /// an analytical square distance (while taking the square of - /// position_distance() would produce leads to a cusp) + /// \brief Get the PBC-aware square distance between two positions; + /// may be implemented independently from position_distance() for optimization purposes virtual cvm::real position_dist2 (cvm::atom_pos const &pos1, - cvm::atom_pos const &pos2) = 0; + cvm::atom_pos const &pos2); /// \brief Get the closest periodic image to a reference position /// \param pos The position to look for the closest periodic image - /// \param ref_pos The reference position + /// \param ref_pos The reference position virtual void select_closest_image (cvm::atom_pos &pos, cvm::atom_pos const &ref_pos) = 0; @@ -89,6 +92,18 @@ public: cvm::atom_pos const &ref_pos); + + // **************** INPUT/OUTPUT **************** + + /// Print a message to the main log + virtual void log (std::string const &message) = 0; + + /// Print a message to the main log and exit with error code + virtual void fatal_error (std::string const &message) = 0; + + /// Print a message to the main log and exit normally + virtual void exit (std::string const &message) = 0; + /// \brief Read atom identifiers from a file \param filename name of /// the file (usually a PDB) \param atoms array to which atoms read /// from "filename" will be appended \param pdb_field (optiona) if @@ -97,7 +112,7 @@ public: virtual void load_atoms (char const *filename, std::vector &atoms, std::string const pdb_field, - double const pdb_field_value = 0.0) = 0; + double const pdb_field_value = 0.0) {} /// \brief Load the coordinates for a group of atoms from a file /// (usually a PDB); if "pos" is already allocated, the number of its @@ -108,14 +123,9 @@ public: std::string const pdb_field, double const pdb_field_value = 0.0) = 0; - /// \brief Rename the given file, under the convention provided by - /// the MD program - virtual void backup_file (char const *filename) = 0; + /// \brief Rename the given file, before overwriting it + virtual void backup_file (char const *filename) {} - /// \brief Pseudo-random number with Gaussian distribution - virtual cvm::real rand_gaussian (void) = 0; - - virtual inline ~colvarproxy() {} }; @@ -128,6 +138,12 @@ inline void colvarproxy::select_closest_images (std::vector &pos, } } +inline cvm::real colvarproxy::position_dist2 (cvm::atom_pos const &pos1, + cvm::atom_pos const &pos2) +{ + return (position_distance (pos1, pos2)).norm2(); +} + #endif diff --git a/lib/colvars/colvartypes.h b/lib/colvars/colvartypes.h index fa18310ac4..4c285631a8 100644 --- a/lib/colvars/colvartypes.h +++ b/lib/colvars/colvartypes.h @@ -19,7 +19,7 @@ class colvarmodule::rvector { public: cvm::real x, y, z; - + inline rvector() : x (0.0), y (0.0), z (0.0) {} @@ -55,7 +55,7 @@ public: } - inline cvm::rvector & operator = (cvm::real const &v) + inline cvm::rvector & operator = (cvm::real const &v) { x = v; y = v; @@ -63,28 +63,28 @@ public: return *this; } - inline void operator += (cvm::rvector const &v) + inline void operator += (cvm::rvector const &v) { x += v.x; y += v.y; z += v.z; } - inline void operator -= (cvm::rvector const &v) + inline void operator -= (cvm::rvector const &v) { x -= v.x; y -= v.y; z -= v.z; } - inline void operator *= (cvm::real const &v) + inline void operator *= (cvm::real const &v) { x *= v; y *= v; z *= v; } - inline void operator /= (cvm::real const& v) + inline void operator /= (cvm::real const& v) { x /= v; y /= v; @@ -113,57 +113,57 @@ public: } - static inline cvm::rvector outer (cvm::rvector const &v1, cvm::rvector const &v2) + static inline cvm::rvector outer (cvm::rvector const &v1, cvm::rvector const &v2) { return cvm::rvector ( v1.y*v2.z - v2.y*v1.z, -v1.x*v2.z + v2.x*v1.z, v1.x*v2.y - v2.x*v1.y); } - friend inline cvm::rvector operator - (cvm::rvector const &v) + friend inline cvm::rvector operator - (cvm::rvector const &v) { return cvm::rvector (-v.x, -v.y, -v.z); } - friend inline int operator == (cvm::rvector const &v1, cvm::rvector const &v2) + friend inline int operator == (cvm::rvector const &v1, cvm::rvector const &v2) { return (v1.x == v2.x) && (v1.y == v2.y) && (v1.z == v2.z); } - friend inline int operator != (cvm::rvector const &v1, cvm::rvector const &v2) + friend inline int operator != (cvm::rvector const &v1, cvm::rvector const &v2) { return (v1.x != v2.x) || (v1.y != v2.y) || (v1.z != v2.z); } - friend inline cvm::rvector operator + (cvm::rvector const &v1, cvm::rvector const &v2) + friend inline cvm::rvector operator + (cvm::rvector const &v1, cvm::rvector const &v2) { return cvm::rvector (v1.x + v2.x, v1.y + v2.y, v1.z + v2.z); } - friend inline cvm::rvector operator - (cvm::rvector const &v1, cvm::rvector const &v2) + friend inline cvm::rvector operator - (cvm::rvector const &v1, cvm::rvector const &v2) { return cvm::rvector (v1.x - v2.x, v1.y - v2.y, v1.z - v2.z); } - friend inline cvm::real operator * (cvm::rvector const &v1, cvm::rvector const &v2) + friend inline cvm::real operator * (cvm::rvector const &v1, cvm::rvector const &v2) { return v1.x * v2.x + v1.y * v2.y + v1.z * v2.z; } - friend inline cvm::rvector operator * (cvm::real const &a, cvm::rvector const &v) + friend inline cvm::rvector operator * (cvm::real const &a, cvm::rvector const &v) { return cvm::rvector (a*v.x, a*v.y, a*v.z); } - friend inline cvm::rvector operator * (cvm::rvector const &v, cvm::real const &a) + friend inline cvm::rvector operator * (cvm::rvector const &v, cvm::real const &a) { return cvm::rvector (a*v.x, a*v.y, a*v.z); } - friend inline cvm::rvector operator / (cvm::rvector const &v, cvm::real const &a) + friend inline cvm::rvector operator / (cvm::rvector const &v, cvm::real const &a) { return cvm::rvector (v.x/a, v.y/a, v.z/a); } - + }; @@ -186,7 +186,7 @@ public: { return length; } - + /// Default constructor inline vector1d (T const &t = T()) { @@ -251,7 +251,7 @@ public: return prod; } - /// Formatted output + /// Formatted output friend std::ostream & operator << (std::ostream &os, vector1d const &v) { @@ -310,7 +310,7 @@ public: this->alloc(); reset(); } - + /// Constructor from a 2-d C array inline matrix2d (T const **m) { @@ -380,7 +380,7 @@ public: // } // } - /// Formatted output + /// Formatted output friend std::ostream & operator << (std::ostream &os, matrix2d const &m) { @@ -454,16 +454,16 @@ public: inline cvm::real zz() const { return array[2][2]; } /// Constructor from a 2-d C array - inline rmatrix (cvm::real const **m) - : cvm::matrix2d (m) + inline rmatrix (cvm::real const **m) + : cvm::matrix2d (m) {} /// Default constructor - inline rmatrix() + inline rmatrix() : cvm::matrix2d() {} - /// Constructor component by component + /// Constructor component by component inline rmatrix (cvm::real const &xxi, cvm::real const &xyi, cvm::real const &xzi, @@ -472,7 +472,7 @@ public: cvm::real const &yzi, cvm::real const &zxi, cvm::real const &zyi, - cvm::real const &zzi) + cvm::real const &zzi) : cvm::matrix2d() { this->xx() = xxi; @@ -488,7 +488,7 @@ public: /// Destructor inline ~rmatrix() - {} + {} /// Return the determinant inline cvm::real determinant() const @@ -528,7 +528,7 @@ public: }; - + inline cvm::rvector operator * (cvm::rmatrix const &m, cvm::rvector const &r) { @@ -680,7 +680,7 @@ public: return std::sqrt (this->norm2()); } - /// Return the conjugate quaternion + /// Return the conjugate quaternion inline cvm::quaternion conjugate() const { return cvm::quaternion (q0, -q1, -q2, -q3); @@ -720,7 +720,7 @@ public: return cvm::quaternion (0.0, v.x, v.y, v.z); } /// Return the vector component - inline cvm::rvector get_vector() const + inline cvm::rvector get_vector() const { return cvm::rvector (q1, q2, q3); } @@ -1002,11 +1002,11 @@ public: if (q.q0 != 0.0) { // cvm::real const x = iprod/q.q0; - + cvm::real const dspindx = (180.0/PI) * 2.0 * (1.0 / (1.0 + (iprod*iprod)/(q.q0*q.q0))); - return - cvm::quaternion ( dspindx * (iprod * (-1.0) / (q.q0*q.q0)), + return + cvm::quaternion ( dspindx * (iprod * (-1.0) / (q.q0*q.q0)), dspindx * ((1.0/q.q0) * axis.x), dspindx * ((1.0/q.q0) * axis.y), dspindx * ((1.0/q.q0) * axis.z)); @@ -1023,11 +1023,11 @@ public: inline cvm::real cos_theta (cvm::rvector const &axis) const { cvm::rvector const q_vec = q.get_vector(); - cvm::real const alpha = + cvm::real const alpha = (180.0/PI) * 2.0 * std::atan2 (axis * q_vec, q.q0); cvm::real const cos_spin_2 = std::cos (alpha * (PI/180.0) * 0.5); - cvm::real const cos_theta_2 = ( (cos_spin_2 != 0.0) ? + cvm::real const cos_theta_2 = ( (cos_spin_2 != 0.0) ? (q.q0 / cos_spin_2) : (0.0) ); // cos(2t) = 2*cos(t)^2 - 1 @@ -1044,7 +1044,7 @@ public: if (q.q0 != 0.0) { - cvm::real const d_cos_theta_dq0 = + cvm::real const d_cos_theta_dq0 = (4.0 * q.q0 / (cos_spin_2*cos_spin_2)) * (1.0 - (iprod*iprod)/(q.q0*q.q0) / (1.0 + (iprod*iprod)/(q.q0*q.q0))); @@ -1052,7 +1052,7 @@ public: (4.0 * q.q0 / (cos_spin_2*cos_spin_2) * (iprod/q.q0) / (1.0 + (iprod*iprod)/(q.q0*q.q0))); - return cvm::quaternion (d_cos_theta_dq0, + return cvm::quaternion (d_cos_theta_dq0, d_cos_theta_dqn * axis.x, d_cos_theta_dqn * axis.y, d_cos_theta_dqn * axis.z); diff --git a/lib/colvars/colvarvalue.cpp b/lib/colvars/colvarvalue.cpp index f7d6aa6bf6..18a3bd00c5 100644 --- a/lib/colvars/colvarvalue.cpp +++ b/lib/colvars/colvarvalue.cpp @@ -28,7 +28,7 @@ void colvarvalue::error_rside cvm::fatal_error ("Trying to assign a colvar value with type \""+ type_desc[this->value_type]+"\" to one with type \""+ type_desc[vt]+"\".\n"); -} +} void colvarvalue::error_lside (colvarvalue::Type const &vt) const @@ -36,7 +36,7 @@ void colvarvalue::error_lside cvm::fatal_error ("Trying to use a colvar value with type \""+ type_desc[vt]+"\" as one of type \""+ type_desc[this->value_type]+"\".\n"); -} +} @@ -125,7 +125,7 @@ void colvarvalue::p2leg_opt (colvarvalue const &x, break; case colvarvalue::type_vector: while (xvi != xv_end) { - cvm::real const cosine = + cvm::real const cosine = ((xvi)->rvector_value * x.rvector_value) / ((xvi)->rvector_value.norm() * x.rvector_value.norm()); xvi++; @@ -167,7 +167,7 @@ void colvarvalue::p2leg_opt (colvarvalue const &x, break; case colvarvalue::type_vector: while (xvi != xv_end) { - cvm::real const cosine = + cvm::real const cosine = ((xvi)->rvector_value * x.rvector_value) / ((xvi)->rvector_value.norm() * x.rvector_value.norm()); xvi++; @@ -225,11 +225,11 @@ std::istream & operator >> (std::istream &is, colvarvalue &x) switch (x.type()) { case colvarvalue::type_scalar: - is >> x.real_value; + is >> x.real_value; break; case colvarvalue::type_vector: case colvarvalue::type_unitvector: - is >> x.rvector_value; + is >> x.rvector_value; break; case colvarvalue::type_quaternion: is >> x.quaternion_value; @@ -242,7 +242,7 @@ std::istream & operator >> (std::istream &is, colvarvalue &x) } -size_t colvarvalue::output_width (size_t const &real_width) +size_t colvarvalue::output_width (size_t const &real_width) const { switch (this->value_type) { case colvarvalue::type_scalar: diff --git a/lib/colvars/colvarvalue.h b/lib/colvars/colvarvalue.h index 134585af00..e262e7febe 100644 --- a/lib/colvars/colvarvalue.h +++ b/lib/colvars/colvarvalue.h @@ -37,7 +37,7 @@ /// the problem, because \link colvarvalue \endlink objects are first /// initialized in the configuration, and the stream operation will be /// performed only when reading restart files. -/// +/// /// No problem of course with the output streams: \code os << x; /// \endcode will print a different output according to the value of /// colvarvalue::value_type, and the width of such output is returned @@ -92,7 +92,7 @@ public: cvm::quaternion quaternion_value; /// Current type of this colvarvalue object - Type value_type; + Type value_type; static inline bool type_checking() { @@ -146,7 +146,7 @@ public: case type_scalar: real_value = x.real_value; break; - case type_vector: + case type_vector: case type_unitvector: rvector_value = x.rvector_value; break; @@ -254,7 +254,7 @@ public: /// Ensure that the two types are the same within a binary operator void static check_types (colvarvalue const &x1, colvarvalue const &x2); - /// Undefined operation + /// Undefined operation void undef_op() const; /// Trying to assign this \link colvarvalue \endlink object to @@ -265,10 +265,10 @@ public: /// with a different type to this object void error_rside (Type const &vt) const; - ///�Give the number of characters required to output this + /// Give the number of characters required to output this /// colvarvalue, given the current type assigned and the number of /// characters for a real number - size_t output_width (size_t const &real_width); + size_t output_width (size_t const &real_width) const; // optimized routines for operations with an array; xv and inner as @@ -324,7 +324,7 @@ inline void colvarvalue::reset() case colvarvalue::type_notset: default: break; - } + } } @@ -344,7 +344,7 @@ inline void colvarvalue::apply_constraints() case colvarvalue::type_notset: default: break; - } + } } @@ -362,7 +362,7 @@ inline cvm::real colvarvalue::norm2() const case colvarvalue::type_notset: default: return 0.0; - } + } } @@ -383,7 +383,7 @@ inline colvarvalue colvarvalue::inverse() const case colvarvalue::type_notset: default: undef_op(); - } + } return colvarvalue(); } @@ -391,11 +391,11 @@ inline colvarvalue colvarvalue::inverse() const inline colvarvalue & colvarvalue::operator = (colvarvalue const &x) { if (this->value_type != type_notset) - if (this->value_type != x.value_type) + if (this->value_type != x.value_type) error_lside (x.value_type); this->value_type = x.value_type; - + switch (this->value_type) { case colvarvalue::type_scalar: this->real_value = x.real_value; From 6dc2447695310c5d9a02795d9e195a8e578659d1 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Thu, 27 Jun 2013 22:48:40 +0000 Subject: [PATCH 19/38] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10119 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- lib/colvars/Makefile.lammps.debug | 5 ++ lib/colvars/Makefile.lammps.empty | 5 ++ lib/colvars/Makefile.mingw32-cross-mpi | 13 +++ lib/colvars/Makefile.mingw64-cross | 109 +++++++++++++++++++++++++ lib/colvars/Makefile.mingw64-cross-mpi | 13 +++ 5 files changed, 145 insertions(+) create mode 100644 lib/colvars/Makefile.lammps.debug create mode 100644 lib/colvars/Makefile.lammps.empty create mode 100644 lib/colvars/Makefile.mingw32-cross-mpi create mode 100644 lib/colvars/Makefile.mingw64-cross create mode 100644 lib/colvars/Makefile.mingw64-cross-mpi diff --git a/lib/colvars/Makefile.lammps.debug b/lib/colvars/Makefile.lammps.debug new file mode 100644 index 0000000000..1ef229d58a --- /dev/null +++ b/lib/colvars/Makefile.lammps.debug @@ -0,0 +1,5 @@ +# Settings that the LAMMPS build will import when this package library is used + +colvars_SYSINC = # -DCOLVARS_DEBUG +colvars_SYSLIB = +colvars_SYSPATH = diff --git a/lib/colvars/Makefile.lammps.empty b/lib/colvars/Makefile.lammps.empty new file mode 100644 index 0000000000..1ef229d58a --- /dev/null +++ b/lib/colvars/Makefile.lammps.empty @@ -0,0 +1,5 @@ +# Settings that the LAMMPS build will import when this package library is used + +colvars_SYSINC = # -DCOLVARS_DEBUG +colvars_SYSLIB = +colvars_SYSPATH = diff --git a/lib/colvars/Makefile.mingw32-cross-mpi b/lib/colvars/Makefile.mingw32-cross-mpi new file mode 100644 index 0000000000..cc2a76111a --- /dev/null +++ b/lib/colvars/Makefile.mingw32-cross-mpi @@ -0,0 +1,13 @@ +# -*- makefile -*- wrapper for non-MPI libraries + +SHELL=/bin/sh + +all: + $(MAKE) $(MFLAGS) mingw32-cross + rm -f Obj_mingw32-mpi + ln -s Obj_mingw32 Obj_mingw32-mpi + +clean: + $(MAKE) $(MFLAGS) clean-mingw32-cross + rm -f Obj_mingw32-mpi + diff --git a/lib/colvars/Makefile.mingw64-cross b/lib/colvars/Makefile.mingw64-cross new file mode 100644 index 0000000000..85d63eae54 --- /dev/null +++ b/lib/colvars/Makefile.mingw64-cross @@ -0,0 +1,109 @@ +# library build -*- makefile -*- for colvars module + +# which file will be copied to Makefile.lammps + +EXTRAMAKE = Makefile.lammps.empty + +# ------ SETTINGS ------ + +CXX = x86_64-w64-mingw32-g++ +CXXFLAGS = -O2 -march=core2 -mtune=core2 -mpc64 -msse2 \ + -fno-rtti -fno-exceptions -finline-functions \ + -ffast-math -funroll-loops -fstrict-aliasing \ + -Wall -W -Wno-uninitialized +ARCHIVE = x86_64-w64-mingw32-ar +ARCHFLAG = -rscv +SHELL = /bin/sh + +# ------ DEFINITIONS ------ + +SRC = colvaratoms.cpp colvarbias_abf.cpp colvarbias.cpp colvarbias_meta.cpp \ + colvar.cpp colvarcomp_angles.cpp colvarcomp.cpp colvarcomp_coordnums.cpp \ + colvarcomp_distances.cpp colvarcomp_protein.cpp colvarcomp_rotations.cpp \ + colvargrid.cpp colvarmodule.cpp colvarparse.cpp colvarvalue.cpp + +DIR = Obj_mingw64/ +LIB = $(DIR)libcolvars.a +OBJ = $(SRC:%.cpp=$(DIR)%.o) +EXE = #colvars_standalone + +# ------ MAKE PROCEDURE ------ + +default: $(DIR) $(LIB) $(EXE) Makefile.lammps + +$(DIR): + mkdir $(DIR) + +Makefile.lammps: + @cp $(EXTRAMAKE) Makefile.lammps + +$(LIB): $(DIR) $(OBJ) + $(ARCHIVE) $(ARFLAGS) $(LIB) $(OBJ) + +$(DIR)colvars_standalone: colvars_main.o colvarproxy_standalone.o $(LIB) + $(CXX) -o $@ $(CXXFLAGS) $^ + +# ------ MAKE FLAGS ------ + +.SUFFIXES: +.SUFFIXES: .cpp .o + +.PHONY: default clean + +# ------ COMPILE RULES ------ + +$(DIR)%.o: %.cpp + $(CXX) $(CXXFLAGS) -c $< -o $@ + +# ------ DEPENDENCIES ------ +# +$(DIR)colvars_main.o: colvars_main.cpp colvarmodule.h colvartypes.h colvarproxy.h \ + colvarproxy_standalone.h colvaratoms.h colvarparse.h colvarvalue.h +$(DIR)colvarproxy_standalone.o: colvarproxy_standalone.cpp colvarmodule.h \ + colvartypes.h colvarproxy.h colvaratoms.h colvarparse.h colvarvalue.h \ + colvarproxy_standalone.h +$(DIR)colvaratoms.o: colvaratoms.cpp colvarmodule.h colvartypes.h colvarproxy.h \ + colvarparse.h colvarvalue.h colvaratoms.h +$(DIR)colvarbias_abf.o: colvarbias_abf.cpp colvarmodule.h colvartypes.h \ + colvarproxy.h colvar.h colvarvalue.h colvarparse.h colvarbias_abf.h \ + colvarbias.h colvargrid.h +$(DIR)colvarbias.o: colvarbias.cpp colvarmodule.h colvartypes.h colvarproxy.h \ + colvarvalue.h colvarbias.h colvar.h colvarparse.h +$(DIR)colvarbias_meta.o: colvarbias_meta.cpp colvar.h colvarmodule.h \ + colvartypes.h colvarproxy.h colvarvalue.h colvarparse.h \ + colvarbias_meta.h colvarbias.h colvargrid.h +$(DIR)colvar.o: colvar.cpp colvarmodule.h colvartypes.h colvarproxy.h \ + colvarvalue.h colvarparse.h colvar.h colvarcomp.h colvaratoms.h +$(DIR)colvarcomp_angles.o: colvarcomp_angles.cpp colvarmodule.h colvartypes.h \ + colvarproxy.h colvar.h colvarvalue.h colvarparse.h colvarcomp.h \ + colvaratoms.h +$(DIR)colvarcomp.o: colvarcomp.cpp colvarmodule.h colvartypes.h colvarproxy.h \ + colvarvalue.h colvar.h colvarparse.h colvarcomp.h colvaratoms.h +$(DIR)colvarcomp_coordnums.o: colvarcomp_coordnums.cpp colvarmodule.h \ + colvartypes.h colvarproxy.h colvarparse.h colvarvalue.h colvaratoms.h \ + colvar.h colvarcomp.h +$(DIR)colvarcomp_distances.o: colvarcomp_distances.cpp colvarmodule.h \ + colvartypes.h colvarproxy.h colvarvalue.h colvarparse.h colvar.h \ + colvarcomp.h colvaratoms.h +$(DIR)colvarcomp_protein.o: colvarcomp_protein.cpp colvarmodule.h colvartypes.h \ + colvarproxy.h colvarvalue.h colvarparse.h colvar.h colvarcomp.h \ + colvaratoms.h +$(DIR)colvarcomp_rotations.o: colvarcomp_rotations.cpp colvarmodule.h \ + colvartypes.h colvarproxy.h colvarvalue.h colvarparse.h colvar.h \ + colvarcomp.h colvaratoms.h +$(DIR)colvargrid.o: colvargrid.cpp colvarmodule.h colvartypes.h colvarproxy.h \ + colvarvalue.h colvarparse.h colvar.h colvarcomp.h colvaratoms.h \ + colvargrid.h +$(DIR)colvarmodule.o: colvarmodule.cpp colvarmodule.h colvartypes.h colvarproxy.h \ + colvarparse.h colvarvalue.h colvar.h colvarbias.h colvarbias_meta.h \ + colvargrid.h colvarbias_abf.h +$(DIR)colvarparse.o: colvarparse.cpp colvarmodule.h colvartypes.h colvarproxy.h \ + colvarvalue.h colvarparse.h +$(DIR)colvarvalue.o: colvarvalue.cpp colvarmodule.h colvartypes.h colvarproxy.h \ + colvarvalue.h + +# ------ CLEAN ------ + +clean: + -rm $(DIR)*.o *~ $(LIB) + -rmdir $(DIR) diff --git a/lib/colvars/Makefile.mingw64-cross-mpi b/lib/colvars/Makefile.mingw64-cross-mpi new file mode 100644 index 0000000000..1ec1a0995b --- /dev/null +++ b/lib/colvars/Makefile.mingw64-cross-mpi @@ -0,0 +1,13 @@ +# -*- makefile -*- wrapper for non-MPI libraries + +SHELL=/bin/sh + +all: + $(MAKE) $(MFLAGS) mingw64-cross + rm -f Obj_mingw64-mpi + ln -s Obj_mingw64 Obj_mingw64-mpi + +clean: + $(MAKE) $(MFLAGS) clean-mingw64-cross + rm -f Obj_mingw64-mpi + From 738d900762112aeb07a538c2a5a657f2dc04c195 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Thu, 27 Jun 2013 22:50:07 +0000 Subject: [PATCH 20/38] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10120 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- src/USER-COLVARS/Install.sh | 2 +- src/USER-COLVARS/README | 30 +-- src/USER-COLVARS/colvarproxy_lammps.cpp | 73 +++++-- src/USER-COLVARS/colvarproxy_lammps.h | 17 +- src/USER-COLVARS/fix_colvars.cpp | 259 +++++++++++------------- src/USER-COLVARS/fix_colvars.h | 59 +++++- 6 files changed, 259 insertions(+), 181 deletions(-) diff --git a/src/USER-COLVARS/Install.sh b/src/USER-COLVARS/Install.sh index a50799f47a..d4e252c223 100755 --- a/src/USER-COLVARS/Install.sh +++ b/src/USER-COLVARS/Install.sh @@ -35,7 +35,7 @@ if (test $1 = 1) then if (test -e ../Makefile.package) then sed -i -e 's/[^ \t]*colvars[^ \t]* //g' ../Makefile.package sed -i -e 's|^PKG_INC =[ \t]*|&-I..\/..\/lib\/colvars |' ../Makefile.package - sed -i -e 's|^PKG_PATH =[ \t]*|&-L..\/..\/lib\/colvars |' ../Makefile.package + sed -i -e 's|^PKG_PATH =[ \t]*|&-L..\/..\/lib\/colvars$(LIBOBJDIR) |' ../Makefile.package sed -i -e 's|^PKG_LIB =[ \t]*|&-lcolvars |' ../Makefile.package sed -i -e 's|^PKG_SYSINC =[ \t]*|&$(colvars_SYSINC) |' ../Makefile.package sed -i -e 's|^PKG_SYSLIB =[ \t]*|&$(colvars_SYSLIB) |' ../Makefile.package diff --git a/src/USER-COLVARS/README b/src/USER-COLVARS/README index d027f0b1b5..43a25e18a7 100644 --- a/src/USER-COLVARS/README +++ b/src/USER-COLVARS/README @@ -7,12 +7,20 @@ Sampling and Restraints. This code consists of two parts: - a portable collective variable module library written and maintained by Giacomo Fiorin (ICMS, Temple University, - Philadelphia, PA, USA) and Jerome Henin (LISM, CNRS, - Marseille, France). + Philadelphia, PA, USA) and Jerome Henin (IBPC, CNRS, + Paris, France). + + A copy of this code is located in the directory lib/colvars + and needs to be compiled first. More info about this code + can be found at: http://colvars.github.io/ + + and in the publications: + + Using collective variables to drive molecular dynamics + simulations, + Giacomo Fiorin , Michael L. Klein & Jérôme Hénin (2013): + Molecular Physics DOI:10.1080/00268976.2013.813594 - This code is located in the directory lib/colvars and - needs to be compiled first. More info about this code - can be found in the publication: Exploring Multidimensional Free Energy Landscapes Using Time-Dependent Biases on Collective Variables, J. Hénin, G. Fiorin, C. Chipot, and M. L. Klein, @@ -20,23 +28,17 @@ Sampling and Restraints. This code consists of two parts: - the colvars fix and a thin interface layer, which exchanges information between LAMMPS and the collective variable module. + This interface was written and is maintained by + Axel Kohlmeyer (akohlmey@gmail.com) See the doc page of fix colvars for more details There are example scripts for using this package in examples/USER/colvars -This is a very new interface that does not yet support all -features in the module and will see future optimizations -and improvements. The colvars module library is also available -in NAMD has been thoroughly used and tested there. Bugs and -problems are likely due to the interface layers code. -Thus the current version of this package should be considered -beta quality. - The person who created this package is Axel Kohlmeyer at Temple U (akohlmey at gmail.com). Contact him directly if you have questions. --------------------------------- -version: 0.1 / 2012-03-03 +Version: 2013-06-27 diff --git a/src/USER-COLVARS/colvarproxy_lammps.cpp b/src/USER-COLVARS/colvarproxy_lammps.cpp index f5a0a5df68..8eeddf2087 100644 --- a/src/USER-COLVARS/colvarproxy_lammps.cpp +++ b/src/USER-COLVARS/colvarproxy_lammps.cpp @@ -56,13 +56,11 @@ static void my_backup_file(const char *filename, const char *extension) //////////////////////////////////////////////////////////////////////// colvarproxy_lammps::colvarproxy_lammps(LAMMPS_NS::LAMMPS *lmp, - const char *conf_file, const char *inp_name, const char *out_name, const int seed, - const double temp, - const int *typemap) - : _lmp(lmp), _typemap(typemap) + const double temp) + : _lmp(lmp) { if (cvm::debug()) log("Initializing the colvars proxy object.\n"); @@ -87,15 +85,20 @@ colvarproxy_lammps::colvarproxy_lammps(LAMMPS_NS::LAMMPS *lmp, restart_prefix_str = std::string("rest"); // try to extract a restart prefix from a potential restart command. - if (_lmp->output->restart_every_single > 0) { - restart_prefix_str = std::string(_lmp->output->restart1); - } else if (_lmp->output->restart_every_double > 0) { - restart_prefix_str = std::string(_lmp->output->restart2a); + LAMMPS_NS::Output *outp = _lmp->output; + if ((outp->restart_every_single > 0) && (outp->restart1 != 0)) { + restart_prefix_str = std::string(outp->restart1); + } else if ((outp->restart_every_double > 0) && (outp->restart2a != 0)) { + restart_prefix_str = std::string(outp->restart2a); } // trim off unwanted stuff from the restart prefix if (restart_prefix_str.rfind(".*") != std::string::npos) restart_prefix_str.erase(restart_prefix_str.rfind(".*"),2); +} + +void colvarproxy_lammps::init(const char *conf_file) +{ // create the colvarmodule instance colvars = new colvarmodule(conf_file,this); @@ -112,14 +115,11 @@ colvarproxy_lammps::colvarproxy_lammps(LAMMPS_NS::LAMMPS *lmp, log(cvm::line_marker); log("Info: done initializing the colvars proxy object.\n"); } - // this is only valid through the constructor. - _typemap = NULL; } colvarproxy_lammps::~colvarproxy_lammps() { delete _random; - if (colvars != NULL) { colvars->write_output_files(); delete colvars; @@ -127,6 +127,12 @@ colvarproxy_lammps::~colvarproxy_lammps() } } +// re-initialize data where needed +void colvarproxy_lammps::setup() +{ + colvars->setup(); +} + // trigger colvars computation double colvarproxy_lammps::compute() { @@ -149,6 +155,11 @@ double colvarproxy_lammps::compute() "Updating internal data.\n"); } + // zero the forces on the atoms, so that they can be accumulated by the colvars + for (size_t i = 0; i < applied_forces.size(); i++) { + applied_forces[i].x = applied_forces[i].y = applied_forces[i].z = 0.0; + } + // call the collective variable module colvars->calc(); @@ -164,6 +175,26 @@ double colvarproxy_lammps::compute() return bias_energy; } +void colvarproxy_lammps::serialize_status(std::string &rst) +{ + std::ostringstream os; + colvars->write_restart(os); + rst = os.str(); +} + +// set status from string +bool colvarproxy_lammps::deserialize_status(std::string &rst) +{ + std::istringstream is; + is.str(rst); + + if (!colvars->read_restart(is)) { + return false; + } else { + return true; + } +} + cvm::rvector colvarproxy_lammps::position_distance(cvm::atom_pos const &pos1, cvm::atom_pos const &pos2) { @@ -308,7 +339,7 @@ void colvarproxy_lammps::backup_file(char const *filename) int colvarproxy_lammps::init_lammps_atom(const int &aid, cvm::atom *atom) { atom->id = aid; - atom->mass = _lmp->atom->mass[_typemap[aid]]; + atom->mass = 0.0; for (size_t i = 0; i < colvars_atoms.size(); i++) { if (colvars_atoms[i] == aid) { @@ -323,7 +354,7 @@ int colvarproxy_lammps::init_lammps_atom(const int &aid, cvm::atom *atom) colvars_atoms.push_back(aid); struct commdata c; c.tag = aid; - c.type = _typemap[aid]; + c.type = 0; c.x = c.y = c.z = 0.0; positions.push_back(c); total_forces.push_back(c); @@ -385,18 +416,20 @@ cvm::atom::atom(cvm::atom const &a) cvm::atom::~atom() { - colvarproxy_lammps *cp = (colvarproxy_lammps *) cvm::proxy; - if (cp->colvars_atoms_ncopies[this->index] > 0) - cp->colvars_atoms_ncopies[this->index] -= 1; + if (this->index >= 0) { + colvarproxy_lammps *cp = (colvarproxy_lammps *) cvm::proxy; + if (cp->colvars_atoms_ncopies[this->index] > 0) + cp->colvars_atoms_ncopies[this->index] -= 1; + } } - void cvm::atom::read_position() { colvarproxy_lammps const * const cp = (colvarproxy_lammps *) cvm::proxy; this->pos.x = cp->positions[this->index].x; this->pos.y = cp->positions[this->index].y; this->pos.z = cp->positions[this->index].z; + this->mass = cp->positions[this->index].m; } void cvm::atom::read_velocity() @@ -418,7 +451,7 @@ void cvm::atom::read_system_force() void cvm::atom::apply_force(cvm::rvector const &new_force) { colvarproxy_lammps *cp = (colvarproxy_lammps *) cvm::proxy; - cp->applied_forces[this->index].x = new_force.x; - cp->applied_forces[this->index].y = new_force.y; - cp->applied_forces[this->index].z = new_force.z; + cp->applied_forces[this->index].x += new_force.x; + cp->applied_forces[this->index].y += new_force.y; + cp->applied_forces[this->index].z += new_force.z; } diff --git a/src/USER-COLVARS/colvarproxy_lammps.h b/src/USER-COLVARS/colvarproxy_lammps.h index 7d2f3b7fe5..4f6c4aef63 100644 --- a/src/USER-COLVARS/colvarproxy_lammps.h +++ b/src/USER-COLVARS/colvarproxy_lammps.h @@ -17,7 +17,7 @@ /* struct for packed data communication of coordinates and forces. */ struct commdata { int tag,type; - double x,y,z; + double x,y,z,m; }; inline std::ostream & operator<< (std::ostream &out, const commdata &cd) @@ -38,9 +38,6 @@ class colvarproxy_lammps : public colvarproxy { class LAMMPS_NS::LAMMPS *_lmp; class LAMMPS_NS::RanPark *_random; - // pointers to LAMMPS provided storage - const int *_typemap; - // state of LAMMPS properties double t_target; double bias_energy; @@ -63,9 +60,11 @@ class colvarproxy_lammps : public colvarproxy { public: friend class cvm::atom; - colvarproxy_lammps (LAMMPS_NS::LAMMPS *lmp, const char *, const char *, - const char *, const int, const double, const int *); + colvarproxy_lammps (LAMMPS_NS::LAMMPS *lmp, const char *, + const char *, const int, const double); virtual ~colvarproxy_lammps(); + void init(const char*); + void setup(); // disable default and copy constructor private: @@ -88,6 +87,12 @@ class colvarproxy_lammps : public colvarproxy { // perform colvars computation. returns biasing energy double compute(); + // dump status to string + void serialize_status(std::string &); + + // set status from string + bool deserialize_status(std::string &); + // implementation of pure methods from base class public: diff --git a/src/USER-COLVARS/fix_colvars.cpp b/src/USER-COLVARS/fix_colvars.cpp index f8298cae26..9968f193d3 100644 --- a/src/USER-COLVARS/fix_colvars.cpp +++ b/src/USER-COLVARS/fix_colvars.cpp @@ -293,20 +293,15 @@ FixColvars::FixColvars(LAMMPS *lmp, int narg, char **arg) : if (narg < 4) error->all(FLERR,"Illegal fix colvars command: too few arguments"); - if (atom->tag_enable == 0) - error->all(FLERR,"Cannot use fix colvars without atom IDs defined"); - - if (atom->rmass_flag) - error->all(FLERR,"Cannot use fix colvars for atoms with rmass attribute"); - if (instances > 0) - error->all(FLERR,"Only one fix colvars can be active at a time"); + error->all(FLERR,"Only one colvars fix can be active at a time"); ++instances; scalar_flag = 1; global_freq = 1; nevery = 1; extscalar = 1; + restart_global = 1; me = comm->me; @@ -320,13 +315,17 @@ FixColvars::FixColvars(LAMMPS *lmp, int narg, char **arg) : /* parse optional arguments */ int argsdone = 4; - while (argsdone+1 < narg) { + while (argsdone < narg) { + // we have keyword/value pairs. check if value is missing + if (argsdone+1 == narg) + error->all(FLERR,"Missing argument to keyword"); + if (0 == strcmp(arg[argsdone], "input")) { inp_name = strdup(arg[argsdone+1]); } else if (0 == strcmp(arg[argsdone], "output")) { out_name = strdup(arg[argsdone+1]); } else if (0 == strcmp(arg[argsdone], "seed")) { - rng_seed = atoi(arg[argsdone+1]); + rng_seed = force->inumeric(FLERR,arg[argsdone+1]); } else if (0 == strcmp(arg[argsdone], "unwrap")) { if (0 == strcmp(arg[argsdone+1], "yes")) { unwrap_flag = 1; @@ -349,6 +348,7 @@ FixColvars::FixColvars(LAMMPS *lmp, int narg, char **arg) : tstat_id = -1; energy = 0.0; nlevels_respa = 0; + init_flag = 0; num_coords = 0; coords = forces = oforce = NULL; comm_buf = NULL; @@ -369,15 +369,7 @@ FixColvars::~FixColvars() memory->sfree(inp_name); memory->sfree(out_name); memory->sfree(tmp_name); - deallocate(); - --instances; -} - -/* ---------------------------------------------------------------------- */ - -void FixColvars::deallocate() -{ - memory->destroy(comm_buf); + memory->sfree(comm_buf); if (proxy) { delete proxy; @@ -386,21 +378,7 @@ void FixColvars::deallocate() delete hashtable; } - proxy = NULL; - idmap = NULL; - coords = NULL; - forces = NULL; - oforce = NULL; - comm_buf = NULL; -} - -/* ---------------------------------------------------------------------- */ - -void FixColvars::post_run() -{ - deallocate(); - memory->sfree(inp_name); - inp_name = strdup(out_name); + --instances; } /* ---------------------------------------------------------------------- */ @@ -412,127 +390,99 @@ int FixColvars::setmask() mask |= MIN_POST_FORCE; mask |= POST_FORCE; mask |= POST_FORCE_RESPA; - mask |= POST_RUN; mask |= END_OF_STEP; return mask; } /* ---------------------------------------------------------------------- */ -// initial setup of colvars run. +// initial checks for colvars run. void FixColvars::init() { + if (atom->tag_enable == 0) + error->all(FLERR,"Cannot use fix colvars without atom IDs"); + + if (atom->map_style == 0) + error->all(FLERR,"Fix colvars requires an atom map"); + + if ((me == 0) && (update->whichflag == 2)) + error->warning(FLERR,"Using fix colvars with minimization"); + if (strstr(update->integrate_style,"respa")) nlevels_respa = ((Respa *) update->integrate)->nlevels; +} +/* ---------------------------------------------------------------------- */ - int i,nme,tmp,ndata; +void FixColvars::setup(int vflag) +{ + const int * const tag = atom->tag; + const int * const type = atom->type; + int i,nme,tmp,ndata,nlocal_max,tag_max,max; + int nlocal = atom->nlocal; MPI_Status status; MPI_Request request; - // collect a list of atom type by atom id for the entire system. - // the colvar module requires this information to set masses. :-( + // one time initialization + if (init_flag == 0) { + init_flag = 1; - int *typemap,*type_buf; - int nlocal_max,tag_max,max; - const int * const tag = atom->tag; - const int * const type = atom->type; - int nlocal = atom->nlocal; + // now create and initialize the colvars proxy - max=0; - for (i = 0; i < nlocal; i++) max = MAX(max,tag[i]); - MPI_Allreduce(&max,&tag_max,1,MPI_INT,MPI_MAX,world); - MPI_Allreduce(&nlocal,&nlocal_max,1,MPI_INT,MPI_MAX,world); + if (me == 0) { - if (me == 0) { - typemap = new int[tag_max+1]; - memset(typemap,0,sizeof(int)*tag_max); - } - type_buf = new int[2*nlocal_max]; + // input (= restart) name == "NULL" means, no restart. + if (inp_name) { + if (strcmp(inp_name,"NULL") == 0) { + memory->sfree(inp_name); + inp_name = NULL; + } + } - if (me == 0) { - for (i=0; ifind_fix(tmp_name); + if (tstat_id < 0) error->one(FLERR,"Could not find tstat fix ID"); + double *tt = (double*)modify->fix[tstat_id]->extract("t_target",tmp); + if (tt) t_target = *tt; + } + } - // loop over procs to receive and apply remote data - - for (i=1; i < comm->nprocs; ++i) { - MPI_Irecv(type_buf, 2*nlocal_max, MPI_INT, i, 0, world, &request); - MPI_Send(&tmp, 0, MPI_INT, i, 0, world); - MPI_Wait(&request, &status); - MPI_Get_count(&status, MPI_INT, &ndata); - - for (int k=0; kinit(conf_file); + coords = proxy->get_coords(); + forces = proxy->get_forces(); + oforce = proxy->get_oforce(); + num_coords = coords->size(); } - } else { // me != 0 - // copy tag/type data into communication buffer + // send the list of all colvar atom IDs to all nodes. + // also initialize and build hashtable on master. - nme = 0; - for (i=0; icreate(taglist,num_coords,"colvars:taglist"); + memory->create(force_buf,3*num_coords,"colvars:force_buf"); - // now create and initialize the colvar proxy + if (me == 0) { + std::vector *tags_list = proxy->get_tags(); + std::vector &tl = *tags_list; + inthash_t *hashtable=new inthash_t; + inthash_init(hashtable, num_coords); + idmap = (void *)hashtable; - if (me == 0) { - - if (inp_name) { - if (strcmp(inp_name,"NULL") == 0) { - memory->sfree(inp_name); - inp_name = NULL; + for (i=0; i < num_coords; ++i) { + taglist[i] = tl[i]; + inthash_insert(hashtable, tl[i], i); } } - - double t_target = 0.0; - if (tmp_name) { - if (strcmp(tmp_name,"NULL") == 0) - tstat_id = -1; - else { - tstat_id = modify->find_fix(tmp_name); - if (tstat_id < 0) error->one(FLERR,"Could not find tstat fix ID"); - double *tt = (double*)modify->fix[tstat_id]->extract("t_target",tmp); - if (tt) t_target = *tt; - } - } - - proxy = new colvarproxy_lammps(lmp,conf_file,inp_name,out_name, - rng_seed,t_target,typemap); - coords = proxy->get_coords(); - forces = proxy->get_forces(); - oforce = proxy->get_oforce(); - num_coords = coords->size(); - } - - // send the list of all colvar atom IDs to all nodes. - // also initialize and build hashtable on master. - - MPI_Bcast(&num_coords, 1, MPI_INT, 0, world); - memory->create(taglist,num_coords,"colvars:taglist"); - memory->create(force_buf,3*num_coords,"colvars:force_buf"); - - if (me == 0) { - std::vector *tags_list = proxy->get_tags(); - std::vector &tl = *tags_list; - inthash_t *hashtable=new inthash_t; - inthash_init(hashtable, num_coords); - idmap = (void *)hashtable; - - for (i=0; i < num_coords; ++i) { - taglist[i] = tl[i]; - inthash_insert(hashtable, tl[i], i); - } - } - MPI_Bcast(taglist, num_coords, MPI_INT, 0, world); + MPI_Bcast(taglist, num_coords, MPI_INT, 0, world); + } // end of one time initialization // determine size of comm buffer nme=0; @@ -583,6 +533,11 @@ void FixColvars::init() cd[i].y = x[k][1]; cd[i].z = x[k][2]; } + if (atom->rmass_flag) { + cd[i].m = atom->rmass[k]; + } else { + cd[i].m = atom->mass[type[k]]; + } } } @@ -604,6 +559,7 @@ void FixColvars::init() cd[j].x = comm_buf[k].x; cd[j].y = comm_buf[k].y; cd[j].z = comm_buf[k].z; + cd[j].m = comm_buf[k].m; of[j].x = of[j].y = of[j].z = 0.0; } } @@ -634,6 +590,12 @@ void FixColvars::init() comm_buf[nme].z = x[k][2]; } + if (atom->rmass_flag) { + comm_buf[nme].m = atom->rmass[k]; + } else { + comm_buf[nme].m = atom->mass[type[k]]; + } + ++nme; } } @@ -642,19 +604,17 @@ void FixColvars::init() MPI_Rsend(comm_buf, nme*size_one, MPI_BYTE, 0, 0, world); } - // clear temporary storage - if (me == 0) delete typemap; - delete type_buf; -} + // run pre-run setup in colvarproxy + proxy->setup(); -/* ---------------------------------------------------------------------- */ - -void FixColvars::setup(int vflag) -{ - if (strstr(update->integrate_style,"verlet")) + // initialize forces + if (strstr(update->integrate_style,"verlet") || (update->whichflag == 2)) post_force(vflag); - else - post_force_respa(vflag,0,0); + else { + ((Respa *) update->integrate)->copy_flevel_f(nlevels_respa-1); + post_force_respa(vflag,nlevels_respa-1,0); + ((Respa *) update->integrate)->copy_f_flevel(nlevels_respa-1); + } } /* ---------------------------------------------------------------------- */ @@ -665,7 +625,7 @@ void FixColvars::post_force(int vflag) // some housekeeping: update status of the proxy as needed. if (me == 0) { if (proxy->want_exit()) - error->one(FLERR,"Run halted on request from colvars module.\n"); + error->one(FLERR,"Run aborted on request from colvars module.\n"); if (tstat_id < 0) { proxy->set_temperature(0.0); @@ -921,6 +881,31 @@ void FixColvars::end_of_step() /* ---------------------------------------------------------------------- */ +void FixColvars::write_restart(FILE *fp) +{ + if (me == 0) { + std::string rest_text(""); + proxy->serialize_status(rest_text); + const char *cvm_state = rest_text.c_str(); + int len = strlen(cvm_state) + 1; // need to include terminating NULL byte. + fwrite(&len,sizeof(int),1,fp); + fwrite(cvm_state,1,len,fp); + } +} + +/* ---------------------------------------------------------------------- */ + +void FixColvars::restart(char *buf) +{ + init(); + if (me == 0) { + std::string rest_text(buf); + proxy->deserialize_status(rest_text); + } +} + +/* ---------------------------------------------------------------------- */ + double FixColvars::compute_scalar() { return energy; diff --git a/src/USER-COLVARS/fix_colvars.h b/src/USER-COLVARS/fix_colvars.h index a6738bf949..3b706ad76a 100644 --- a/src/USER-COLVARS/fix_colvars.h +++ b/src/USER-COLVARS/fix_colvars.h @@ -42,16 +42,16 @@ class FixColvars : public Fix { virtual int setmask(); virtual void init(); virtual void setup(int); + virtual void min_setup(int vflag) {setup(vflag);}; virtual void min_post_force(int); virtual void post_force(int); virtual void post_force_respa(int, int, int); - virtual void post_run(); virtual void end_of_step(); virtual double compute_scalar(); virtual double memory_usage(); - protected: - void deallocate(); // free internal buffers + virtual void write_restart(FILE *); + virtual void restart(char *); protected: class colvarproxy_lammps *proxy; // pointer to the colvars proxy class @@ -81,6 +81,7 @@ class FixColvars : public Fix { int nlevels_respa; // flag to determine respa levels. int store_forces; // flag to determine whether to store total forces int unwrap_flag; // 1 if atom coords are unwrapped, 0 if not + int init_flag; // 1 if initialized, 0 if not static int instances; // count fix instances, since colvars currently // only supports one instance at a time }; @@ -90,3 +91,55 @@ class FixColvars : public Fix { #endif #endif +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Cannot use fix colvars for atoms with rmass attribute + +The colvars library assigns atom masses per atom type, thus atom styles +which allow setting individual per atom masses are not supported. + +E: Missing argument to keyword + +Self-explanatory. A keyword was recognized, but no corresponding value +found. Check the input script syntax and compare to the documentation +for the command. + +E: Incorrect fix colvars unwrap flag + +Self-explanatory. Check the input script syntax. + +E: Unknown fix colvars parameter + +Self-explanatory. Check your input script syntax. + +E: Cannot use fix colvars without atom IDs + +Atom IDs are not defined, but fix colvars needs them to identify an atom. + +E: Fix colvars requires an atom map + +Use the atom_modify command to create an atom map. + +W: Using fix colvars with minimization + +Some of the functionality supported with the colvars library is not +meaningful with minimization calculations. + +E: Could not find tstat fix ID + +Self-explanatory. The thermostat fix ID provided with the tstat keyword +is not defined (anymore). Check your input file. + +E: Run aborted on request from colvars module + +Some error condition happened inside the colvars library that prohibits +it from continuing. Please examine the output for additional information. + +*/ + From 040ec54ecd583268dc204efd0c2302009286d635 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Thu, 27 Jun 2013 22:50:14 +0000 Subject: [PATCH 21/38] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10121 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- src/USER-COLVARS/group_ndx.cpp | 174 +++++++++++++++++++++++++++++++++ src/USER-COLVARS/group_ndx.h | 55 +++++++++++ 2 files changed, 229 insertions(+) create mode 100644 src/USER-COLVARS/group_ndx.cpp create mode 100644 src/USER-COLVARS/group_ndx.h diff --git a/src/USER-COLVARS/group_ndx.cpp b/src/USER-COLVARS/group_ndx.cpp new file mode 100644 index 0000000000..de63fc7d97 --- /dev/null +++ b/src/USER-COLVARS/group_ndx.cpp @@ -0,0 +1,174 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ +/* ---------------------------------------------------------------------- + Contributing author: Axel Kohlmeyer (Temple U) +------------------------------------------------------------------------- */ + +#include "group_ndx.h" +#include "atom.h" +#include "comm.h" +#include "group.h" +#include "memory.h" +#include "error.h" + +#include +#include + +using namespace LAMMPS_NS; + +/* ---------------------------------------------------------------------- + helper function. integer comparison for qsort() + ---------------------------------------------------------------------- */ + +static int cmpint(const void *p1, const void *p2) +{ + const int i1 = * static_cast(p1); + const int i2 = * static_cast(p2); + if (i1 == i2) return 0; + else { + if (i1 < i2) return -1; + else return 1; + } +} + +/* ---------------------------------------------------------------------- + helper function. writes out one group to a gromacs style index file + ---------------------------------------------------------------------- */ + +static void write_group(FILE *fp, int gid, Atom *atom, Group *group, int me, + int np, MPI_Comm world, FILE *screen, FILE *logfile) +{ + char fmt[8]; + int *sendlist, *recvlist; + bigint num = group->count(gid); + int lnum, cols; + + if (me == 0) { + if (screen) fprintf(screen, " writing group %s... ", group->names[gid]); + if (logfile) fprintf(logfile, " writing group %s... ", group->names[gid]); + + // the "all" group in LAMMPS is called "System" in gromacs + if (gid == 0) { + fputs("[ System ]\n", fp); + } else { + fprintf(fp,"[ %s ]\n", group->names[gid]); + } + + // derive format string for index lists + bigint j = atom->natoms; + int i = 0; + while (j > 0) { + ++i; + j /= 10; + } + sprintf(fmt,"%%%dd ", i); + cols = 80 / (i+1); + } + + if (num > 0) { + const int * const mask = atom->mask; + const int * const tag = atom->tag; + const int groupbit = group->bitmask[gid]; + const int nlocal = atom->nlocal; + int i,j; + + sendlist = new int[nlocal]; + recvlist = new int[num]; + lnum = 0; + for (i = 0; i < nlocal; i++) + if (mask[i] & groupbit) sendlist[lnum++] = tag[i]; + + MPI_Status status; + MPI_Request request; + int nrecv,allrecv; + if (me == 0) { + for (i = 0; i < lnum; i++) + recvlist[i] = sendlist[i]; + + allrecv = lnum; + for (int i=1; i < np; ++i) { + MPI_Irecv(recvlist+allrecv,num-allrecv,MPI_INT,i,0, world,&request); + MPI_Send(&nrecv,0,MPI_INT,i,0,world); + MPI_Wait(&request,&status); + MPI_Get_count(&status,MPI_INT,&nrecv); + allrecv += nrecv; + } + + // sort received list + qsort((void *)recvlist, num, sizeof(int), cmpint); + } else { + MPI_Recv(&nrecv,0,MPI_INT,0,0,world,&status); + MPI_Rsend(sendlist,lnum,MPI_INT,0,0,world); + } + delete [] sendlist; + } + + if (me == 0) { + int i, j; + for(i = 0, j = 0; i < num; ++i) { + fprintf(fp,fmt,recvlist[i]); + ++j; + if (j == cols) { + fputs("\n",fp); + j = 0; + } + } + if (j > 0) fputs("\n",fp); + if (screen) fputs("done\n",screen); + if (logfile) fputs("done\n",logfile); + } + if (num > 0) delete[] recvlist; +} + +/* ---------------------------------------------------------------------- */ + +void Group2Ndx::command(int narg, char **arg) +{ + FILE *fp; + + if (narg < 1) error->all(FLERR,"Illegal group2ndx command"); + + if (atom->tag_enable == 0) + error->all(FLERR,"Must have atom IDs for group2ndx command"); + + if (comm->me == 0) { + fp = fopen(arg[0], "w"); + if (fp == NULL) + error->one(FLERR,"Cannot open index file for writing"); + + if (screen) + fprintf(screen, "Writing groups to index file %s:\n",arg[0]); + if (logfile) + fprintf(logfile,"Writing groups to index file %s:\n",arg[0]); + } + + if (narg == 1) { // write out all groups + for (int i=0; i < group->ngroup; ++i) { + write_group(fp,i,atom,group,comm->me,comm->nprocs,world,screen,logfile); + } + + } else { // write only selected groups + for (int i=1; i < narg; ++i) { + int gid = group->find(arg[i]); + if (gid < 0) error->all(FLERR, "Non-existing group requested"); + write_group(fp,gid,atom,group,comm->me,comm->nprocs,world,screen,logfile); + } + } + + if (comm->me == 0) { + if (screen) fputs("\n",screen); + if (logfile) fputs("\n",logfile); + fclose(fp); + } +} + diff --git a/src/USER-COLVARS/group_ndx.h b/src/USER-COLVARS/group_ndx.h new file mode 100644 index 0000000000..e0104f176f --- /dev/null +++ b/src/USER-COLVARS/group_ndx.h @@ -0,0 +1,55 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef COMMAND_CLASS + +CommandStyle(group2ndx,Group2Ndx) + +#else + +#ifndef LMP_GROUP_NDX_H +#define LMP_GROUP_NDX_H + +#include "pointers.h" + +namespace LAMMPS_NS { + +class Group2Ndx : protected Pointers { + public: + Group2Ndx(class LAMMPS *lmp) : Pointers(lmp) {}; + void command(int, char **); +}; + +} + +#endif +#endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Must have atom IDs for group2ndx command + +There are no atom IDs defined in the system, but they are required +to identify atoms in a gromacs style index file. + +E: Cannot open index file for writing + +Self-explanatory. Check your filename, permissions, and disk space or quota. + +*/ From 1d2961508066d1832d47909db59e294cf09f64fc Mon Sep 17 00:00:00 2001 From: sjplimp Date: Thu, 27 Jun 2013 22:56:04 +0000 Subject: [PATCH 22/38] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10122 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- doc/Section_commands.html | 7 +++++++ doc/Section_commands.txt | 5 +++++ 2 files changed, 12 insertions(+) diff --git a/doc/Section_commands.html b/doc/Section_commands.html index 3545904929..12b78f3b4f 100644 --- a/doc/Section_commands.html +++ b/doc/Section_commands.html @@ -364,6 +364,13 @@ in the command's documentation. velocitywrite_datawrite_restart +

    These are commands contributed by users, which can be used if LAMMPS +is built with the appropriate package. +

    + +

    Fix styles diff --git a/doc/Section_commands.txt b/doc/Section_commands.txt index f8ad82a57a..e30d5af4a8 100644 --- a/doc/Section_commands.txt +++ b/doc/Section_commands.txt @@ -430,6 +430,11 @@ in the command's documentation. "write_data"_write_data.html, "write_restart"_write_restart.html :tb(c=6,ea=c) +These are commands contributed by users, which can be used if "LAMMPS +is built with the appropriate package"_Section_start.html#start_3. + +"group2ndx"_group2ndx.html :tb(c=1,ea=c) + :line Fix styles :h4 From 5e57d70d408b0c7e7b43649755659686ced1d760 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Thu, 27 Jun 2013 23:07:28 +0000 Subject: [PATCH 23/38] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10123 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- src/version.h | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/version.h b/src/version.h index 5969b7cda1..2122e86ca9 100644 --- a/src/version.h +++ b/src/version.h @@ -1 +1 @@ -#define LAMMPS_VERSION "24 Jun 2013" +#define LAMMPS_VERSION "25 Jun 2013" From 07c9a7f6a687fa2ef96e8237538da1e0fa46f34c Mon Sep 17 00:00:00 2001 From: sjplimp Date: Thu, 27 Jun 2013 23:07:29 +0000 Subject: [PATCH 24/38] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10124 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- doc/Manual.html | 2 +- doc/Manual.txt | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/doc/Manual.html b/doc/Manual.html index 7174aa3c2c..8e419019b9 100644 --- a/doc/Manual.html +++ b/doc/Manual.html @@ -22,7 +22,7 @@

    LAMMPS Documentation

    -

    24 Jun 2013 version +

    25 Jun 2013 version

    Version info:

    diff --git a/doc/Manual.txt b/doc/Manual.txt index 0a0f819d87..5b03883408 100644 --- a/doc/Manual.txt +++ b/doc/Manual.txt @@ -18,7 +18,7 @@

    LAMMPS Documentation :c,h3 -24 Jun 2013 version :c,h4 +25 Jun 2013 version :c,h4 Version info: :h4 From cf667e892fb5369fe3b29522018a4fc1f320ea70 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Thu, 27 Jun 2013 23:10:30 +0000 Subject: [PATCH 25/38] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10126 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- src/USER-COLVARS/README | 11 +++++++---- 1 file changed, 7 insertions(+), 4 deletions(-) diff --git a/src/USER-COLVARS/README b/src/USER-COLVARS/README index 43a25e18a7..47638236e3 100644 --- a/src/USER-COLVARS/README +++ b/src/USER-COLVARS/README @@ -12,7 +12,7 @@ Sampling and Restraints. This code consists of two parts: A copy of this code is located in the directory lib/colvars and needs to be compiled first. More info about this code - can be found at: http://colvars.github.io/ + can be found at: http://colvars.github.io and in the publications: @@ -31,14 +31,17 @@ Sampling and Restraints. This code consists of two parts: This interface was written and is maintained by Axel Kohlmeyer (akohlmey@gmail.com) -See the doc page of fix colvars for more details +See the doc page of fix colvars for more details. + +There is a reference manual for the package included with the LAMMPS +doc pages: doc/PDF/colvars-refman-lammps.pdf There are example scripts for using this package in -examples/USER/colvars +examples/USER/colvars. The person who created this package is Axel Kohlmeyer at Temple U (akohlmey at gmail.com). Contact him directly if you have questions. - + --------------------------------- Version: 2013-06-27 From 3f5e6b3fab4802aae0233185b7f9ea9af382ff05 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Thu, 27 Jun 2013 23:24:46 +0000 Subject: [PATCH 26/38] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10128 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- doc/fix_tune_kspace.html | 21 +++++++++++---------- doc/fix_tune_kspace.txt | 21 +++++++++++---------- 2 files changed, 22 insertions(+), 20 deletions(-) diff --git a/doc/fix_tune_kspace.html b/doc/fix_tune_kspace.html index c38a754031..91fa49b6de 100644 --- a/doc/fix_tune_kspace.html +++ b/doc/fix_tune_kspace.html @@ -38,16 +38,17 @@ to use for maximum simulation speed. The kspace parameters may include the style, cutoff, grid points in each direction, order, Ewald parameter, MSM parallelization cut-point, MPI tasks to use, etc.

    -

    The rationale for this fix is to provide the user with as-fast-as-possible -simulations that include long-range electrostatics (kspace) while meeting -the user-prescribed accuracy requirement. A simple heuristic could never -capture the optimal combination of parameters for every possible run-time -scenario. But by performing short tests of various kspace parameter sets, -this fix allows parameters to be tailored specifically to the user’s -machine, MPI ranks, use of threading or accelerators, the simulated system, -and the simulation details. In addition, it is possible that parameters -could be evolved with the simulation on-the-fly, which is useful for -systems that are dynamically evolving (e.g. changes in box size/shape or +

    The rationale for this fix is to provide the user with +as-fast-as-possible simulations that include long-range electrostatics +(kspace) while meeting the user-prescribed accuracy requirement. A +simple heuristic could never capture the optimal combination of +parameters for every possible run-time scenario. But by performing +short tests of various kspace parameter sets, this fix allows +parameters to be tailored specifically to the user's machine, MPI +ranks, use of threading or accelerators, the simulated system, and the +simulation details. In addition, it is possible that parameters could +be evolved with the simulation on-the-fly, which is useful for systems +that are dynamically evolving (e.g. changes in box size/shape or number of particles).

    When this fix is invoked, LAMMPS will perform short timed tests of diff --git a/doc/fix_tune_kspace.txt b/doc/fix_tune_kspace.txt index d38c695482..61b56d70ce 100644 --- a/doc/fix_tune_kspace.txt +++ b/doc/fix_tune_kspace.txt @@ -32,16 +32,17 @@ to use for maximum simulation speed. The kspace parameters may include the style, cutoff, grid points in each direction, order, Ewald parameter, MSM parallelization cut-point, MPI tasks to use, etc. -The rationale for this fix is to provide the user with as-fast-as-possible -simulations that include long-range electrostatics (kspace) while meeting -the user-prescribed accuracy requirement. A simple heuristic could never -capture the optimal combination of parameters for every possible run-time -scenario. But by performing short tests of various kspace parameter sets, -this fix allows parameters to be tailored specifically to the user’s -machine, MPI ranks, use of threading or accelerators, the simulated system, -and the simulation details. In addition, it is possible that parameters -could be evolved with the simulation on-the-fly, which is useful for -systems that are dynamically evolving (e.g. changes in box size/shape or +The rationale for this fix is to provide the user with +as-fast-as-possible simulations that include long-range electrostatics +(kspace) while meeting the user-prescribed accuracy requirement. A +simple heuristic could never capture the optimal combination of +parameters for every possible run-time scenario. But by performing +short tests of various kspace parameter sets, this fix allows +parameters to be tailored specifically to the user's machine, MPI +ranks, use of threading or accelerators, the simulated system, and the +simulation details. In addition, it is possible that parameters could +be evolved with the simulation on-the-fly, which is useful for systems +that are dynamically evolving (e.g. changes in box size/shape or number of particles). When this fix is invoked, LAMMPS will perform short timed tests of From 1e4b3bcf876a401b0a5e46772ada1b391d49f289 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Thu, 27 Jun 2013 23:48:54 +0000 Subject: [PATCH 27/38] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10129 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- doc/Section_accelerate.html | 24 +++++++++++++++++++++ doc/Section_accelerate.txt | 24 +++++++++++++++++++++ doc/kspace_style.html | 42 ++++++++++++++++++++++++++++++++++--- doc/kspace_style.txt | 40 ++++++++++++++++++++++++++++++++--- 4 files changed, 124 insertions(+), 6 deletions(-) diff --git a/doc/Section_accelerate.html b/doc/Section_accelerate.html index ff31520e64..d3f6f67d02 100644 --- a/doc/Section_accelerate.html +++ b/doc/Section_accelerate.html @@ -92,6 +92,7 @@ simply trying them out.

    • rRESPA
    • 2-FFT PPPM +
    • Staggered PPPM
    • single vs double PPPM
    • partial charge PPPM
    • verlet/split @@ -100,6 +101,29 @@ simply trying them out.
    • processor command for layout
    • OMP when lots of cores
    +

    2-FFT PPPM, also called analytic differentiation or ad PPPM, uses 2 FFTs +instead of the 4 FFTs used by the default ik differentiation PPPM. However, +2-FFT PPPM also requires a slightly larger mesh size to achieve the same accuracy +as 4-FFT PPPM. For problems where the FFT cost is the performance bottleneck (typically +large problems running on many processors), 2-FFT PPPM may be faster than 4-FFT PPPM. +

    +

    Staggered PPPM performs calculations using two different meshes, one shifted slightly with +respect to the other. This can reduce force aliasing errors and increase the accuracy of the +method, but also doubles the amount of work required. For high relative accuracy, using staggered +PPPM allows one to half the mesh size in each dimension as compared to regular PPPM, +which can give around a 4x speedup in the kspace time. However, for low relative +accuracy, using staggered PPPM gives little benefit and can be up to 2x slower in the +kspace time. For example, the rhodopsin benchmark was run on a single processor, +and results for kspace time vs. relative accuracy for the different methods are shown +in the figure below. For this system, staggered PPPM (using ik differentiation) +becomes useful when using a relative accuracy of slightly greater than 1e-5 and above. +

    +
    +
    +

    IMPORTANT NOTE: Using staggered PPPM may not give the same increase in accuracy of energy and pressure +as it does in forces, so some caution must be used if energy and/or pressure are quantities of interest, such +as when using a barostat. +

    5.3 Packages with optimized styles diff --git a/doc/Section_accelerate.txt b/doc/Section_accelerate.txt index 557ab159b3..bc35e25faa 100644 --- a/doc/Section_accelerate.txt +++ b/doc/Section_accelerate.txt @@ -88,6 +88,7 @@ simply trying them out. rRESPA 2-FFT PPPM +Staggered PPPM single vs double PPPM partial charge PPPM verlet/split @@ -96,6 +97,29 @@ load-balancing: balance and fix balance processor command for layout OMP when lots of cores :ul +2-FFT PPPM, also called {analytic differentiation} or {ad} PPPM, uses 2 FFTs +instead of the 4 FFTs used by the default {ik differentiation} PPPM. However, +2-FFT PPPM also requires a slightly larger mesh size to achieve the same accuracy +as 4-FFT PPPM. For problems where the FFT cost is the performance bottleneck (typically +large problems running on many processors), 2-FFT PPPM may be faster than 4-FFT PPPM. + +Staggered PPPM performs calculations using two different meshes, one shifted slightly with +respect to the other. This can reduce force aliasing errors and increase the accuracy of the +method, but also doubles the amount of work required. For high relative accuracy, using staggered +PPPM allows one to half the mesh size in each dimension as compared to regular PPPM, +which can give around a 4x speedup in the kspace time. However, for low relative +accuracy, using staggered PPPM gives little benefit and can be up to 2x slower in the +kspace time. For example, the rhodopsin benchmark was run on a single processor, +and results for kspace time vs. relative accuracy for the different methods are shown +in the figure below. For this system, staggered PPPM (using ik differentiation) +becomes useful when using a relative accuracy of slightly greater than 1e-5 and above. + +:c,image(JPG/rhodo_staggered.jpg) + +IMPORTANT NOTE: Using staggered PPPM may not give the same increase in accuracy of energy and pressure +as it does in forces, so some caution must be used if energy and/or pressure are quantities of interest, such +as when using a barostat. + :line 5.3 Packages with optimized styles :h4,link(acc_3) diff --git a/doc/kspace_style.html b/doc/kspace_style.html index 2f875ebc2f..d7f7874b0f 100644 --- a/doc/kspace_style.html +++ b/doc/kspace_style.html @@ -15,7 +15,7 @@ 

    kspace_style style value
    -
    • style = none or ewald or ewald/disp or ewald/omp or pppm or pppm/cg or pppm/disp or pppm/tip4p or pppm/disp/tip4p or pppm/gpu or pppm/omp or pppm/cg/omp or pppm/tip4p/omp or msm or msm/cg or msm/omp or msm/cg/omp +
      • style = none or ewald or ewald/disp or ewald/omp or pppm or pppm/cg or pppm/disp or pppm/tip4p or pppm/stagger or pppm/disp/tip4p or pppm/gpu or pppm/omp or pppm/cg/omp or pppm/tip4p/omp or msm or msm/cg or msm/omp or msm/cg/omp 
          none value = none
   ewald value = accuracy
@@ -43,6 +43,8 @@
     accuracy = desired relative error in forces
   pppm/tip4p/omp value = accuracy
     accuracy = desired relative error in forces
+  pppm/stagger value = accuracy
+    accuracy = desired relative error in forces
   msm value = accuracy
     accuracy = desired relative error in forces
   msm/cg value = accuracy (smallq)
@@ -100,8 +102,9 @@ any solid-state physics text.
 but in a more efficient manner than the ewald style.  The 1/r^6
 capability means that Lennard-Jones or Buckingham potentials can be
 used without a cutoff, i.e. they become full long-range potentials.
-The ewald/disp style can also be used with point-dipoles (Toukmaji)
-and is currently the only kspace solver in LAMMPS with this capability.
+The ewald/disp style can also be used with point-dipoles
+(Toukmaji) and is currently the only kspace solver in
+LAMMPS with this capability.
 
        
 
        
 
@@ -127,6 +130,30 @@ adds a charge at the massless 4th site in each TIP4P water molecule.
 It should be used with pair styles with a
 tip4p/long in their style name.
 
        
+
        The pppm/stagger style performs calculations using two different
+meshes, one shifted slightly with respect to the other.  This can
+reduce force aliasing errors and increase the accuracy of the method
+for a given mesh size.  Or a coarser mesh can be used for the same
+target accuracy, which saves CPU time.  However, there is a trade-off
+since FFTs on two meshes are now performed which increases the
+compuation required.  See (Cerutti), (Neelov),
+and (Hockney) for details of the method.
+
        
+
        For high relative accuracy, using staggered PPPM allows the mesh size
+to be reduced by a factor of 2 in each dimension as compared to
+regular PPPM (for the same target accuracy).  This can give up to a 4x
+speedup in the KSpace time (8x less mesh points, 2x more expensive).
+However, for low relative accuracy, the staggered PPPM mesh size may
+be essentially the same as for regular PPPM, which means the method
+will be up to 2x slower in the KSpace time (simply 2x more expensive).
+For more details and timings, see
+Section_accelerate.
+
        
+
        IMPORTANT NOTE: Using pppm/stagger may not give the same increase in
+the accuracy of energy and pressure as it does in forces, so some
+caution must be used if energy and/or pressure are quantities of
+interest, such as when using a barostat.
+
        
 
        
 
 
        The pppm/disp and pppm/disp/tip4p styles add a mesh-based long-range
@@ -318,6 +345,15 @@ Adam Hilger, NY (1989).
 
 
        (Pollock) Pollock and Glosli, Comp Phys Comm, 95, 93 (1996).
 
        
+
+
+
        (Cerutti) Cerutti, Duke, Darden, Lybrand, Journal of Chemical Theory
+and Computation 5, 2322 (2009)
+
        
+
+
+
        (Neelov) Neelov, Holm, J Chem Phys 132, 234103 (2010)
+
        
 
 
 
        (Veld) In 't Veld, Ismail, Grest, J Chem Phys, 127, 144711 (2007).
diff --git a/doc/kspace_style.txt b/doc/kspace_style.txt
index 5979d7ab31..a8021a7a55 100644
--- a/doc/kspace_style.txt
+++ b/doc/kspace_style.txt
@@ -12,7 +12,7 @@ kspace_style command :h3
 
 kspace_style style value :pre
 
-style = {none} or {ewald} or {ewald/disp} or {ewald/omp} or {pppm} or {pppm/cg} or {pppm/disp} or {pppm/tip4p} or {pppm/disp/tip4p} or {pppm/gpu} or {pppm/omp} or {pppm/cg/omp} or {pppm/tip4p/omp} or {msm} or {msm/cg} or {msm/omp} or {msm/cg/omp} :ulb,l
+style = {none} or {ewald} or {ewald/disp} or {ewald/omp} or {pppm} or {pppm/cg} or {pppm/disp} or {pppm/tip4p} or {pppm/stagger} or {pppm/disp/tip4p} or {pppm/gpu} or {pppm/omp} or {pppm/cg/omp} or {pppm/tip4p/omp} or {msm} or {msm/cg} or {msm/omp} or {msm/cg/omp} :ulb,l
   {none} value = none
   {ewald} value = accuracy
     accuracy = desired relative error in forces
@@ -39,6 +39,8 @@ style = {none} or {ewald} or {ewald/disp} or {ewald/omp} or {pppm} or {pppm/cg}
     accuracy = desired relative error in forces
   {pppm/tip4p/omp} value = accuracy
     accuracy = desired relative error in forces
+  {pppm/stagger} value = accuracy
+    accuracy = desired relative error in forces
   {msm} value = accuracy
     accuracy = desired relative error in forces
   {msm/cg} value = accuracy (smallq)
@@ -93,8 +95,9 @@ The {ewald/disp} style adds a long-range dispersion sum option for
 but in a more efficient manner than the {ewald} style.  The 1/r^6
 capability means that Lennard-Jones or Buckingham potentials can be
 used without a cutoff, i.e. they become full long-range potentials.
-The {ewald/disp} style can also be used with point-dipoles "(Toukmaji)"_#Toukmaji
-and is currently the only kspace solver in LAMMPS with this capability.
+The {ewald/disp} style can also be used with point-dipoles
+"(Toukmaji)"_#Toukmaji and is currently the only kspace solver in
+LAMMPS with this capability.
 
 :line
 
@@ -120,6 +123,30 @@ adds a charge at the massless 4th site in each TIP4P water molecule.
 It should be used with "pair styles"_pair_style.html with a
 {tip4p/long} in their style name.
 
+The {pppm/stagger} style performs calculations using two different
+meshes, one shifted slightly with respect to the other.  This can
+reduce force aliasing errors and increase the accuracy of the method
+for a given mesh size.  Or a coarser mesh can be used for the same
+target accuracy, which saves CPU time.  However, there is a trade-off
+since FFTs on two meshes are now performed which increases the
+compuation required.  See "(Cerutti)"_#Cerutti, "(Neelov)"_#Neelov,
+and "(Hockney)"_#Hockney for details of the method.
+
+For high relative accuracy, using staggered PPPM allows the mesh size
+to be reduced by a factor of 2 in each dimension as compared to
+regular PPPM (for the same target accuracy).  This can give up to a 4x
+speedup in the KSpace time (8x less mesh points, 2x more expensive).
+However, for low relative accuracy, the staggered PPPM mesh size may
+be essentially the same as for regular PPPM, which means the method
+will be up to 2x slower in the KSpace time (simply 2x more expensive).
+For more details and timings, see
+"Section_accelerate"_Section_accelerate.html.
+
+IMPORTANT NOTE: Using {pppm/stagger} may not give the same increase in
+the accuracy of energy and pressure as it does in forces, so some
+caution must be used if energy and/or pressure are quantities of
+interest, such as when using a barostat.
+
 :line
 
 The {pppm/disp} and {pppm/disp/tip4p} styles add a mesh-based long-range
@@ -304,6 +331,13 @@ Adam Hilger, NY (1989).
 :link(Pollock)
 [(Pollock)] Pollock and Glosli, Comp Phys Comm, 95, 93 (1996).
 
+:link(Cerutti)
+[(Cerutti)] Cerutti, Duke, Darden, Lybrand, Journal of Chemical Theory
+and Computation 5, 2322 (2009)
+
+:link(Neelov)
+[(Neelov)] Neelov, Holm, J Chem Phys 132, 234103 (2010)
+
 :link(Veld)
 [(Veld)] In 't Veld, Ismail, Grest, J Chem Phys, 127, 144711 (2007).
 

From 440d38977984f6fc9475b65c28f88f9794411a83 Mon Sep 17 00:00:00 2001
From: sjplimp 
Date: Thu, 27 Jun 2013 23:50:33 +0000
Subject: [PATCH 28/38] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@10130
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/KSPACE/pppm.cpp | 6784 ++++++++++++++++++++++---------------------
 src/KSPACE/pppm.h   |  670 ++---
 src/kspace.cpp      |  893 +++---
 src/kspace.h        |  398 +--
 4 files changed, 4378 insertions(+), 4367 deletions(-)

diff --git a/src/KSPACE/pppm.cpp b/src/KSPACE/pppm.cpp
index 5bacae48be..44e03aeb35 100644
--- a/src/KSPACE/pppm.cpp
+++ b/src/KSPACE/pppm.cpp
@@ -1,3388 +1,3396 @@
-/* ----------------------------------------------------------------------
-   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   http://lammps.sandia.gov, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
-
-   Copyright (2003) Sandia Corporation.  Under the terms of Contract
-   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
-   certain rights in this software.  This software is distributed under
-   the GNU General Public License.
-
-   See the README file in the top-level LAMMPS directory.
-------------------------------------------------------------------------- */
-
-/* ----------------------------------------------------------------------
-   Contributing authors: Roy Pollock (LLNL), Paul Crozier (SNL)
-     per-atom energy/virial & group/group energy/force added by Stan Moore (BYU)
-     analytic diff (2 FFT) option added by Rolf Isele-Holder (Aachen University)
-     triclinic added by Stan Moore (SNL)
-------------------------------------------------------------------------- */
-
-#include "lmptype.h"
-#include "mpi.h"
-#include "string.h"
-#include "stdio.h"
-#include "stdlib.h"
-#include "math.h"
-#include "pppm.h"
-#include "atom.h"
-#include "comm.h"
-#include "commgrid.h"
-#include "neighbor.h"
-#include "force.h"
-#include "pair.h"
-#include "bond.h"
-#include "angle.h"
-#include "domain.h"
-#include "fft3d_wrap.h"
-#include "remap_wrap.h"
-#include "memory.h"
-#include "error.h"
-
-#include "math_const.h"
-#include "math_special.h"
-
-using namespace LAMMPS_NS;
-using namespace MathConst;
-using namespace MathSpecial;
-
-#define MAXORDER 7
-#define OFFSET 16384
-#define SMALL 0.00001
-#define LARGE 10000.0
-#define EPS_HOC 1.0e-7
-
-enum{REVERSE_RHO};
-enum{FORWARD_IK,FORWARD_AD,FORWARD_IK_PERATOM,FORWARD_AD_PERATOM};
-
-#ifdef FFT_SINGLE
-#define ZEROF 0.0f
-#define ONEF  1.0f
-#else
-#define ZEROF 0.0
-#define ONEF  1.0
-#endif
-
-/* ---------------------------------------------------------------------- */
-
-PPPM::PPPM(LAMMPS *lmp, int narg, char **arg) : KSpace(lmp, narg, arg)
-{
-  if (narg < 1) error->all(FLERR,"Illegal kspace_style pppm command");
- 
-  pppmflag = 1;
-  group_group_enable = 1;
-
-  accuracy_relative = atof(arg[0]);
-
-  nfactors = 3;
-  factors = new int[nfactors];
-  factors[0] = 2;
-  factors[1] = 3;
-  factors[2] = 5;
-
-  MPI_Comm_rank(world,&me);
-  MPI_Comm_size(world,&nprocs);
-
-  density_brick = vdx_brick = vdy_brick = vdz_brick = NULL;
-  density_fft = NULL;
-  u_brick = NULL;
-  v0_brick = v1_brick = v2_brick = v3_brick = v4_brick = v5_brick = NULL;
-  greensfn = NULL;
-  work1 = work2 = NULL;
-  vg = NULL;
-  fkx = fky = fkz = NULL;
-
-  sf_precoeff1 = sf_precoeff2 = sf_precoeff3 = 
-    sf_precoeff4 = sf_precoeff5 = sf_precoeff6 = NULL;
-
-  density_A_brick = density_B_brick = NULL;
-  density_A_fft = density_B_fft = NULL;
-
-  gf_b = NULL;
-  rho1d = rho_coeff = drho1d = drho_coeff = NULL;
-
-  fft1 = fft2 = NULL;
-  remap = NULL;
-  cg = NULL;
-  cg_peratom = NULL;
-
-  nmax = 0;
-  part2grid = NULL;
-
-  peratom_allocate_flag = 0;
-  group_allocate_flag = 0;
-
-  // define acons coefficients for estimation of kspace errors
-  // see JCP 109, pg 7698 for derivation of coefficients
-  // higher order coefficients may be computed if needed
-
-  memory->create(acons,8,7,"pppm:acons");
-  acons[1][0] = 2.0 / 3.0;
-  acons[2][0] = 1.0 / 50.0;
-  acons[2][1] = 5.0 / 294.0;
-  acons[3][0] = 1.0 / 588.0;
-  acons[3][1] = 7.0 / 1440.0;
-  acons[3][2] = 21.0 / 3872.0;
-  acons[4][0] = 1.0 / 4320.0;
-  acons[4][1] = 3.0 / 1936.0;
-  acons[4][2] = 7601.0 / 2271360.0;
-  acons[4][3] = 143.0 / 28800.0;
-  acons[5][0] = 1.0 / 23232.0;
-  acons[5][1] = 7601.0 / 13628160.0;
-  acons[5][2] = 143.0 / 69120.0;
-  acons[5][3] = 517231.0 / 106536960.0;
-  acons[5][4] = 106640677.0 / 11737571328.0;
-  acons[6][0] = 691.0 / 68140800.0;
-  acons[6][1] = 13.0 / 57600.0;
-  acons[6][2] = 47021.0 / 35512320.0;
-  acons[6][3] = 9694607.0 / 2095994880.0;
-  acons[6][4] = 733191589.0 / 59609088000.0;
-  acons[6][5] = 326190917.0 / 11700633600.0;
-  acons[7][0] = 1.0 / 345600.0;
-  acons[7][1] = 3617.0 / 35512320.0;
-  acons[7][2] = 745739.0 / 838397952.0;
-  acons[7][3] = 56399353.0 / 12773376000.0;
-  acons[7][4] = 25091609.0 / 1560084480.0;
-  acons[7][5] = 1755948832039.0 / 36229939200000.0;
-  acons[7][6] = 4887769399.0 / 37838389248.0;
-}
-
-/* ----------------------------------------------------------------------
-   free all memory
-------------------------------------------------------------------------- */
-
-PPPM::~PPPM()
-{
-  delete [] factors;
-  deallocate();
-  if (peratom_allocate_flag) deallocate_peratom();
-  if (group_allocate_flag) deallocate_groups();
-  memory->destroy(part2grid);
-  memory->destroy(acons);
-}
-
-/* ----------------------------------------------------------------------
-   called once before run
-------------------------------------------------------------------------- */
-
-void PPPM::init()
-{
-  if (me == 0) {
-    if (screen) fprintf(screen,"PPPM initialization ...\n");
-    if (logfile) fprintf(logfile,"PPPM initialization ...\n");
-  }
-
-  // error check
-
-  triclinic_check();
-  if (domain->triclinic && differentiation_flag == 1)
-    error->all(FLERR,"Cannot (yet) use PPPM with triclinic box "
-               "and kspace_modify diff a'");
-  if (domain->triclinic && slabflag)
-    error->all(FLERR,"Cannot (yet) use PPPM with triclinic box and "
-               "slab correction");
-  if (domain->dimension == 2) error->all(FLERR,
-                                         "Cannot use PPPM with 2d simulation");
-
-  if (!atom->q_flag) error->all(FLERR,"Kspace style requires atom attribute q");
-
-  if (slabflag == 0 && domain->nonperiodic > 0)
-    error->all(FLERR,"Cannot use nonperiodic boundaries with PPPM");
-  if (slabflag) {
-    if (domain->xperiodic != 1 || domain->yperiodic != 1 ||
-        domain->boundary[2][0] != 1 || domain->boundary[2][1] != 1)
-      error->all(FLERR,"Incorrect boundaries with slab PPPM");
-  }
-
-  if (order < 2 || order > MAXORDER) {
-    char str[128];
-    sprintf(str,"PPPM order cannot be < 2 or > than %d",MAXORDER);
-    error->all(FLERR,str);
-  }
-
-  // extract short-range Coulombic cutoff from pair style
-
-  triclinic = domain->triclinic;
-  scale = 1.0;
-
-  pair_check();
-
-  int itmp = 0;
-  double *p_cutoff = (double *) force->pair->extract("cut_coul",itmp);
-  if (p_cutoff == NULL)
-    error->all(FLERR,"KSpace style is incompatible with Pair style");
-  cutoff = *p_cutoff;
-
-  // if kspace is TIP4P, extract TIP4P params from pair style
-  // bond/angle are not yet init(), so insure equilibrium request is valid
-
-  qdist = 0.0;
-
-  if (tip4pflag) {
-    double *p_qdist = (double *) force->pair->extract("qdist",itmp);
-    int *p_typeO = (int *) force->pair->extract("typeO",itmp);
-    int *p_typeH = (int *) force->pair->extract("typeH",itmp);
-    int *p_typeA = (int *) force->pair->extract("typeA",itmp);
-    int *p_typeB = (int *) force->pair->extract("typeB",itmp);
-    if (!p_qdist || !p_typeO || !p_typeH || !p_typeA || !p_typeB)
-      error->all(FLERR,"KSpace style is incompatible with Pair style");
-    qdist = *p_qdist;
-    typeO = *p_typeO;
-    typeH = *p_typeH;
-    int typeA = *p_typeA;
-    int typeB = *p_typeB;
-
-    if (force->angle == NULL || force->bond == NULL)
-      error->all(FLERR,"Bond and angle potentials must be defined for TIP4P");
-    if (typeA < 1 || typeA > atom->nangletypes ||
-        force->angle->setflag[typeA] == 0)
-      error->all(FLERR,"Bad TIP4P angle type for PPPM/TIP4P");
-    if (typeB < 1 || typeB > atom->nbondtypes ||
-        force->bond->setflag[typeB] == 0)
-      error->all(FLERR,"Bad TIP4P bond type for PPPM/TIP4P");
-    double theta = force->angle->equilibrium_angle(typeA);
-    double blen = force->bond->equilibrium_distance(typeB);
-    alpha = qdist / (cos(0.5*theta) * blen);
-    if (domain->triclinic)
-      error->all(FLERR,"Cannot (yet) use PPPM with triclinic box and TIP4P");
-  }
-
-  // compute qsum & qsqsum and warn if not charge-neutral
-
-  qsum = qsqsum = 0.0;
-  for (int i = 0; i < atom->nlocal; i++) {
-    qsum += atom->q[i];
-    qsqsum += atom->q[i]*atom->q[i];
-  }
-
-  double tmp;
-  MPI_Allreduce(&qsum,&tmp,1,MPI_DOUBLE,MPI_SUM,world);
-  qsum = tmp;
-  MPI_Allreduce(&qsqsum,&tmp,1,MPI_DOUBLE,MPI_SUM,world);
-  qsqsum = tmp;
-  q2 = qsqsum * force->qqrd2e / force->dielectric;
-
-  if (qsqsum == 0.0)
-    error->all(FLERR,"Cannot use kspace solver on system with no charge");
-  if (fabs(qsum) > SMALL && me == 0) {
-    char str[128];
-    sprintf(str,"System is not charge neutral, net charge = %g",qsum);
-    error->warning(FLERR,str);
-  }
-
-  // set accuracy (force units) from accuracy_relative or accuracy_absolute
-
-  if (accuracy_absolute >= 0.0) accuracy = accuracy_absolute;
-  else accuracy = accuracy_relative * two_charge_force;
-
-  // free all arrays previously allocated
-
-  deallocate();
-  if (peratom_allocate_flag) deallocate_peratom();
-  if (group_allocate_flag) deallocate_groups();
-
-  // setup FFT grid resolution and g_ewald
-  // normally one iteration thru while loop is all that is required
-  // if grid stencil does not extend beyond neighbor proc
-  //   or overlap is allowed, then done
-  // else reduce order and try again
-
-  int (*procneigh)[2] = comm->procneigh;
-
-  CommGrid *cgtmp = NULL;
-  int iteration = 0;
-
-  while (order >= minorder) {
-    if (iteration && me == 0)
-      error->warning(FLERR,"Reducing PPPM order b/c stencil extends "
-                     "beyond nearest neighbor processor");
-
-    set_grid_global();
-    set_grid_local();
-    if (overlap_allowed) break;
-
-    cgtmp = new CommGrid(lmp,world,1,1,
-                         nxlo_in,nxhi_in,nylo_in,nyhi_in,nzlo_in,nzhi_in,
-                         nxlo_out,nxhi_out,nylo_out,nyhi_out,nzlo_out,nzhi_out,
-                         procneigh[0][0],procneigh[0][1],procneigh[1][0],
-                         procneigh[1][1],procneigh[2][0],procneigh[2][1]);
-    cgtmp->ghost_notify();
-    if (!cgtmp->ghost_overlap()) break;
-    delete cgtmp;
-
-    order--;
-    iteration++;
-  }
-  
-  if (order < minorder) error->all(FLERR,"PPPM order < minimum allowed order");
-  if (!overlap_allowed && cgtmp->ghost_overlap())
-    error->all(FLERR,"PPPM grid stencil extends "
-               "beyond nearest neighbor processor");
-  if (cgtmp) delete cgtmp;
-
-  // adjust g_ewald
-
-  if (!gewaldflag) adjust_gewald();
-
-  // calculate the final accuracy
-
-  double estimated_accuracy = final_accuracy();
-
-  // print stats
-
-  int ngrid_max,nfft_both_max;
-  MPI_Allreduce(&ngrid,&ngrid_max,1,MPI_INT,MPI_MAX,world);
-  MPI_Allreduce(&nfft_both,&nfft_both_max,1,MPI_INT,MPI_MAX,world);
-
-  if (me == 0) {
-
-#ifdef FFT_SINGLE
-    const char fft_prec[] = "single";
-#else
-    const char fft_prec[] = "double";
-#endif
-
-    if (screen) {
-      fprintf(screen,"  G vector (1/distance)= %g\n",g_ewald);
-      fprintf(screen,"  grid = %d %d %d\n",nx_pppm,ny_pppm,nz_pppm);
-      fprintf(screen,"  stencil order = %d\n",order);
-      fprintf(screen,"  estimated absolute RMS force accuracy = %g\n",
-              estimated_accuracy);
-      fprintf(screen,"  estimated relative force accuracy = %g\n",
-              estimated_accuracy/two_charge_force);
-      fprintf(screen,"  using %s precision FFTs\n",fft_prec);
-      fprintf(screen,"  3d grid and FFT values/proc = %d %d\n",
-              ngrid_max,nfft_both_max);
-    }
-    if (logfile) {
-      fprintf(logfile,"  G vector (1/distance) = %g\n",g_ewald);
-      fprintf(logfile,"  grid = %d %d %d\n",nx_pppm,ny_pppm,nz_pppm);
-      fprintf(logfile,"  stencil order = %d\n",order);
-      fprintf(logfile,"  estimated absolute RMS force accuracy = %g\n",
-              estimated_accuracy);
-      fprintf(logfile,"  estimated relative force accuracy = %g\n",
-              estimated_accuracy/two_charge_force);
-      fprintf(logfile,"  using %s precision FFTs\n",fft_prec);
-      fprintf(logfile,"  3d grid and FFT values/proc = %d %d\n",
-              ngrid_max,nfft_both_max);
-    }
-  }
-
-  // allocate K-space dependent memory
-  // don't invoke allocate peratom() or group(), will be allocated when needed
-
-  allocate();
-  cg->ghost_notify();
-  cg->setup();
-
-  // pre-compute Green's function denomiator expansion
-  // pre-compute 1d charge distribution coefficients
-
-  compute_gf_denom();
-  if (differentiation_flag == 1) compute_sf_precoeff();
-  compute_rho_coeff();
-}
-
-/* ----------------------------------------------------------------------
-   adjust PPPM coeffs, called initially and whenever volume has changed
-------------------------------------------------------------------------- */
-
-void PPPM::setup()
-{
-  if (triclinic) {
-    setup_triclinic();
-    return;
-  }
-
-  int i,j,k,n;
-  double *prd;
-
-  // volume-dependent factors
-  // adjust z dimension for 2d slab PPPM
-  // z dimension for 3d PPPM is zprd since slab_volfactor = 1.0
-
-  if (triclinic == 0) prd = domain->prd;
-  else prd = domain->prd_lamda;
-
-  double xprd = prd[0];
-  double yprd = prd[1];
-  double zprd = prd[2];
-  double zprd_slab = zprd*slab_volfactor;
-  volume = xprd * yprd * zprd_slab;
-
-  delxinv = nx_pppm/xprd;
-  delyinv = ny_pppm/yprd;
-  delzinv = nz_pppm/zprd_slab;
-
-  delvolinv = delxinv*delyinv*delzinv;
-
-  double unitkx = (MY_2PI/xprd);
-  double unitky = (MY_2PI/yprd);
-  double unitkz = (MY_2PI/zprd_slab);
-
-  // fkx,fky,fkz for my FFT grid pts
-
-  double per;
-
-  for (i = nxlo_fft; i <= nxhi_fft; i++) {
-    per = i - nx_pppm*(2*i/nx_pppm);
-    fkx[i] = unitkx*per;
-  }
-
-  for (i = nylo_fft; i <= nyhi_fft; i++) {
-    per = i - ny_pppm*(2*i/ny_pppm);
-    fky[i] = unitky*per;
-  }
-
-  for (i = nzlo_fft; i <= nzhi_fft; i++) {
-    per = i - nz_pppm*(2*i/nz_pppm);
-    fkz[i] = unitkz*per;
-  }
-
-  // virial coefficients
-
-  double sqk,vterm;
-
-  n = 0;
-  for (k = nzlo_fft; k <= nzhi_fft; k++) {
-    for (j = nylo_fft; j <= nyhi_fft; j++) {
-      for (i = nxlo_fft; i <= nxhi_fft; i++) {
-        sqk = fkx[i]*fkx[i] + fky[j]*fky[j] + fkz[k]*fkz[k];
-        if (sqk == 0.0) {
-          vg[n][0] = 0.0;
-          vg[n][1] = 0.0;
-          vg[n][2] = 0.0;
-          vg[n][3] = 0.0;
-          vg[n][4] = 0.0;
-          vg[n][5] = 0.0;
-        } else {
-          vterm = -2.0 * (1.0/sqk + 0.25/(g_ewald*g_ewald));
-          vg[n][0] = 1.0 + vterm*fkx[i]*fkx[i];
-          vg[n][1] = 1.0 + vterm*fky[j]*fky[j];
-          vg[n][2] = 1.0 + vterm*fkz[k]*fkz[k];
-          vg[n][3] = vterm*fkx[i]*fky[j];
-          vg[n][4] = vterm*fkx[i]*fkz[k];
-          vg[n][5] = vterm*fky[j]*fkz[k];
-        }
-        n++;
-      }
-    }
-  }
-
-  if (differentiation_flag == 1) compute_gf_ad();
-  else compute_gf_ik();
-}
-
-/* ----------------------------------------------------------------------
-   adjust PPPM coeffs, called initially and whenever volume has changed
-   for a triclinic system
-------------------------------------------------------------------------- */
-
-void PPPM::setup_triclinic()
-{
-  int i,j,k,n;
-  double *prd;
-
-  // volume-dependent factors
-  // adjust z dimension for 2d slab PPPM
-  // z dimension for 3d PPPM is zprd since slab_volfactor = 1.0
-
-  prd = domain->prd;
-
-  double xprd = prd[0];
-  double yprd = prd[1];
-  double zprd = prd[2];
-  double zprd_slab = zprd*slab_volfactor;
-  volume = xprd * yprd * zprd_slab;
-
-  // use lamda (0-1) coordinates
-
-  delxinv = nx_pppm;
-  delyinv = ny_pppm;
-  delzinv = nz_pppm;
-  delvolinv = delxinv*delyinv*delzinv/volume;
-
-  // fkx,fky,fkz for my FFT grid pts
-
-  double per_i,per_j,per_k;
-
-  n = 0;
-  for (k = nzlo_fft; k <= nzhi_fft; k++) {
-    per_k = k - nz_pppm*(2*k/nz_pppm);
-    for (j = nylo_fft; j <= nyhi_fft; j++) {
-      per_j = j - ny_pppm*(2*j/ny_pppm);
-      for (i = nxlo_fft; i <= nxhi_fft; i++) {
-        per_i = i - nx_pppm*(2*i/nx_pppm);
-
-        double unitk_lamda[3];
-        unitk_lamda[0] = 2.0*MY_PI*per_i;
-        unitk_lamda[1] = 2.0*MY_PI*per_j;
-        unitk_lamda[2] = 2.0*MY_PI*per_k;
-        x2lamdaT(&unitk_lamda[0],&unitk_lamda[0]);
-        fkx[n] = unitk_lamda[0];
-        fky[n] = unitk_lamda[1];
-        fkz[n] = unitk_lamda[2];
-        n++;
-      }
-    }
-  }
-
-  // virial coefficients
-
-  double sqk,vterm;
-
-  for (n = 0; n < nfft; n++) {
-    sqk = fkx[n]*fkx[n] + fky[n]*fky[n] + fkz[n]*fkz[n];
-    if (sqk == 0.0) {
-      vg[n][0] = 0.0;
-      vg[n][1] = 0.0;
-      vg[n][2] = 0.0;
-      vg[n][3] = 0.0;
-      vg[n][4] = 0.0;
-      vg[n][5] = 0.0;
-    } else {
-      vterm = -2.0 * (1.0/sqk + 0.25/(g_ewald*g_ewald));
-      vg[n][0] = 1.0 + vterm*fkx[n]*fkx[n];
-      vg[n][1] = 1.0 + vterm*fky[n]*fky[n];
-      vg[n][2] = 1.0 + vterm*fkz[n]*fkz[n];
-      vg[n][3] = vterm*fkx[n]*fky[n];
-      vg[n][4] = vterm*fkx[n]*fkz[n];
-      vg[n][5] = vterm*fky[n]*fkz[n];
-    }
-  }
-
-  compute_gf_ik_triclinic();
-}
-
-/* ----------------------------------------------------------------------
-   reset local grid arrays and communication stencils
-   called by fix balance b/c it changed sizes of processor sub-domains
-------------------------------------------------------------------------- */
-
-void PPPM::setup_grid()
-{
-  // free all arrays previously allocated
-
-  deallocate();
-  if (peratom_allocate_flag) deallocate_peratom();
-  if (group_allocate_flag) deallocate_groups();
-
-  // reset portion of global grid that each proc owns
-
-  set_grid_local();
-
-  // reallocate K-space dependent memory
-  // check if grid communication is now overlapping if not allowed
-  // don't invoke allocate peratom() or group(), will be allocated when needed
-
-  allocate();
-
-  cg->ghost_notify();
-  if (overlap_allowed == 0 && cg->ghost_overlap())
-    error->all(FLERR,"PPPM grid stencil extends "
-               "beyond nearest neighbor processor");
-  cg->setup();
-
-  // pre-compute Green's function denomiator expansion
-  // pre-compute 1d charge distribution coefficients
-
-  compute_gf_denom();
-  if (differentiation_flag == 1) compute_sf_precoeff();
-  compute_rho_coeff();
-
-  // pre-compute volume-dependent coeffs
-
-  setup();
-}
-
-/* ----------------------------------------------------------------------
-   compute the PPPM long-range force, energy, virial
-------------------------------------------------------------------------- */
-
-void PPPM::compute(int eflag, int vflag)
-{
-  int i,j;
-
-  // set energy/virial flags
-  // invoke allocate_peratom() if needed for first time
-
-  if (eflag || vflag) ev_setup(eflag,vflag);
-  else evflag = evflag_atom = eflag_global = vflag_global =
-         eflag_atom = vflag_atom = 0;
-
-  if (evflag_atom && !peratom_allocate_flag) {
-    allocate_peratom();
-    cg_peratom->ghost_notify();
-    cg_peratom->setup();
-  }
-
-  // convert atoms from box to lamda coords
-
-  if (triclinic == 0) boxlo = domain->boxlo;
-  else {
-    boxlo = domain->boxlo_lamda;
-    domain->x2lamda(atom->nlocal);
-  }
-
-  // extend size of per-atom arrays if necessary
-
-  if (atom->nlocal > nmax) {
-    memory->destroy(part2grid);
-    nmax = atom->nmax;
-    memory->create(part2grid,nmax,3,"pppm:part2grid");
-  }
-
-  // find grid points for all my particles
-  // map my particle charge onto my local 3d density grid
-
-  particle_map();
-  make_rho();
-
-  // all procs communicate density values from their ghost cells
-  //   to fully sum contribution in their 3d bricks
-  // remap from 3d decomposition to FFT decomposition
-
-  cg->reverse_comm(this,REVERSE_RHO);
-  brick2fft();
-
-  // compute potential gradient on my FFT grid and
-  //   portion of e_long on this proc's FFT grid
-  // return gradients (electric fields) in 3d brick decomposition
-  // also performs per-atom calculations via poisson_peratom()
-
-  poisson();
-
-  // all procs communicate E-field values
-  // to fill ghost cells surrounding their 3d bricks
-
-  if (differentiation_flag == 1) cg->forward_comm(this,FORWARD_AD);
-  else cg->forward_comm(this,FORWARD_IK);
-
-  // extra per-atom energy/virial communication
-
-  if (evflag_atom) {
-    if (differentiation_flag == 1 && vflag_atom) 
-      cg_peratom->forward_comm(this,FORWARD_AD_PERATOM);
-    else if (differentiation_flag == 0)
-      cg_peratom->forward_comm(this,FORWARD_IK_PERATOM);
-  }
-
-  // calculate the force on my particles
-
-  fieldforce();
-
-  // extra per-atom energy/virial communication
-
-  if (evflag_atom) fieldforce_peratom();
-
-  // sum global energy across procs and add in volume-dependent term
-
-  const double qscale = force->qqrd2e * scale;
-
-  if (eflag_global) {
-    double energy_all;
-    MPI_Allreduce(&energy,&energy_all,1,MPI_DOUBLE,MPI_SUM,world);
-    energy = energy_all;
-
-    energy *= 0.5*volume;
-    energy -= g_ewald*qsqsum/MY_PIS +
-      MY_PI2*qsum*qsum / (g_ewald*g_ewald*volume);
-    energy *= qscale;
-  }
-
-  // sum global virial across procs
-
-  if (vflag_global) {
-    double virial_all[6];
-    MPI_Allreduce(virial,virial_all,6,MPI_DOUBLE,MPI_SUM,world);
-    for (i = 0; i < 6; i++) virial[i] = 0.5*qscale*volume*virial_all[i];
-  }
-
-  // per-atom energy/virial
-  // energy includes self-energy correction
-  // notal accounts for TIP4P tallying eatom/vatom for ghost atoms
-
-  if (evflag_atom) {
-    double *q = atom->q;
-    int nlocal = atom->nlocal;
-    int ntotal = nlocal;
-    if (tip4pflag) ntotal += atom->nghost;
-
-    if (eflag_atom) {
-      for (i = 0; i < nlocal; i++) {
-        eatom[i] *= 0.5;
-        eatom[i] -= g_ewald*q[i]*q[i]/MY_PIS + MY_PI2*q[i]*qsum /
-          (g_ewald*g_ewald*volume);
-        eatom[i] *= qscale;
-      }
-      for (i = nlocal; i < ntotal; i++) eatom[i] *= 0.5*qscale;
-    }
-
-    if (vflag_atom) {
-      for (i = 0; i < ntotal; i++)
-        for (j = 0; j < 6; j++) vatom[i][j] *= 0.5*qscale;
-    }
-  }
-
-  // 2d slab correction
-
-  if (slabflag == 1) slabcorr();
-
-  // convert atoms back from lamda to box coords
-
-  if (triclinic) domain->lamda2x(atom->nlocal);
-}
-
-/* ----------------------------------------------------------------------
-   allocate memory that depends on # of K-vectors and order
-------------------------------------------------------------------------- */
-
-void PPPM::allocate()
-{
-  memory->create3d_offset(density_brick,nzlo_out,nzhi_out,nylo_out,nyhi_out,
-                          nxlo_out,nxhi_out,"pppm:density_brick");
-
-  memory->create(density_fft,nfft_both,"pppm:density_fft");
-  memory->create(greensfn,nfft_both,"pppm:greensfn");
-  memory->create(work1,2*nfft_both,"pppm:work1");
-  memory->create(work2,2*nfft_both,"pppm:work2");
-  memory->create(vg,nfft_both,6,"pppm:vg");
-
-  if (triclinic == 0) {
-    memory->create1d_offset(fkx,nxlo_fft,nxhi_fft,"pppm:fkx");
-    memory->create1d_offset(fky,nylo_fft,nyhi_fft,"pppm:fky");
-    memory->create1d_offset(fkz,nzlo_fft,nzhi_fft,"pppm:fkz");
-  } else {
-    memory->create(fkx,nfft_both,"pppm:fkx");
-    memory->create(fky,nfft_both,"pppm:fky");
-    memory->create(fkz,nfft_both,"pppm:fkz");
-  }
-
-  if (differentiation_flag == 1) {
-    memory->create3d_offset(u_brick,nzlo_out,nzhi_out,nylo_out,nyhi_out,
-                          nxlo_out,nxhi_out,"pppm:u_brick");
-
-    memory->create(sf_precoeff1,nfft_both,"pppm:sf_precoeff1");
-    memory->create(sf_precoeff2,nfft_both,"pppm:sf_precoeff2");
-    memory->create(sf_precoeff3,nfft_both,"pppm:sf_precoeff3");
-    memory->create(sf_precoeff4,nfft_both,"pppm:sf_precoeff4");
-    memory->create(sf_precoeff5,nfft_both,"pppm:sf_precoeff5");
-    memory->create(sf_precoeff6,nfft_both,"pppm:sf_precoeff6");
-
-  } else {
-    memory->create3d_offset(vdx_brick,nzlo_out,nzhi_out,nylo_out,nyhi_out,
-                            nxlo_out,nxhi_out,"pppm:vdx_brick");
-    memory->create3d_offset(vdy_brick,nzlo_out,nzhi_out,nylo_out,nyhi_out,
-                            nxlo_out,nxhi_out,"pppm:vdy_brick");
-    memory->create3d_offset(vdz_brick,nzlo_out,nzhi_out,nylo_out,nyhi_out,
-                            nxlo_out,nxhi_out,"pppm:vdz_brick");
-  }
-
-  // summation coeffs
-
-  memory->create(gf_b,order,"pppm:gf_b");
-  memory->create2d_offset(rho1d,3,-order/2,order/2,"pppm:rho1d");
-  memory->create2d_offset(drho1d,3,-order/2,order/2,"pppm:drho1d");
-  memory->create2d_offset(rho_coeff,order,(1-order)/2,order/2,"pppm:rho_coeff");
-  memory->create2d_offset(drho_coeff,order,(1-order)/2,order/2,
-                          "pppm:drho_coeff");
-
-  // create 2 FFTs and a Remap
-  // 1st FFT keeps data in FFT decompostion
-  // 2nd FFT returns data in 3d brick decomposition
-  // remap takes data from 3d brick to FFT decomposition
-
-  int tmp;
-
-  fft1 = new FFT3d(lmp,world,nx_pppm,ny_pppm,nz_pppm,
-                   nxlo_fft,nxhi_fft,nylo_fft,nyhi_fft,nzlo_fft,nzhi_fft,
-                   nxlo_fft,nxhi_fft,nylo_fft,nyhi_fft,nzlo_fft,nzhi_fft,
-                   0,0,&tmp);
-
-  fft2 = new FFT3d(lmp,world,nx_pppm,ny_pppm,nz_pppm,
-                   nxlo_fft,nxhi_fft,nylo_fft,nyhi_fft,nzlo_fft,nzhi_fft,
-                   nxlo_in,nxhi_in,nylo_in,nyhi_in,nzlo_in,nzhi_in,
-                   0,0,&tmp);
-
-  remap = new Remap(lmp,world,
-                    nxlo_in,nxhi_in,nylo_in,nyhi_in,nzlo_in,nzhi_in,
-                    nxlo_fft,nxhi_fft,nylo_fft,nyhi_fft,nzlo_fft,nzhi_fft,
-                    1,0,0,FFT_PRECISION);
-
-  // create ghost grid object for rho and electric field communication
-
-  int (*procneigh)[2] = comm->procneigh;
-
-  if (differentiation_flag == 1)
-    cg = new CommGrid(lmp,world,1,1,
-                      nxlo_in,nxhi_in,nylo_in,nyhi_in,nzlo_in,nzhi_in,
-                      nxlo_out,nxhi_out,nylo_out,nyhi_out,nzlo_out,nzhi_out,
-                      procneigh[0][0],procneigh[0][1],procneigh[1][0],
-                      procneigh[1][1],procneigh[2][0],procneigh[2][1]);
-  else
-    cg = new CommGrid(lmp,world,3,1,
-                      nxlo_in,nxhi_in,nylo_in,nyhi_in,nzlo_in,nzhi_in,
-                      nxlo_out,nxhi_out,nylo_out,nyhi_out,nzlo_out,nzhi_out,
-                      procneigh[0][0],procneigh[0][1],procneigh[1][0],
-                      procneigh[1][1],procneigh[2][0],procneigh[2][1]);
-}
-
-/* ----------------------------------------------------------------------
-   deallocate memory that depends on # of K-vectors and order
-------------------------------------------------------------------------- */
-
-void PPPM::deallocate()
-{
-  memory->destroy3d_offset(density_brick,nzlo_out,nylo_out,nxlo_out);
-
-  if (differentiation_flag == 1) {
-    memory->destroy3d_offset(u_brick,nzlo_out,nylo_out,nxlo_out);
-    memory->destroy(sf_precoeff1);
-    memory->destroy(sf_precoeff2);
-    memory->destroy(sf_precoeff3);
-    memory->destroy(sf_precoeff4);
-    memory->destroy(sf_precoeff5);
-    memory->destroy(sf_precoeff6);
-  } else {
-    memory->destroy3d_offset(vdx_brick,nzlo_out,nylo_out,nxlo_out);
-    memory->destroy3d_offset(vdy_brick,nzlo_out,nylo_out,nxlo_out);
-    memory->destroy3d_offset(vdz_brick,nzlo_out,nylo_out,nxlo_out);
-  }
-
-  memory->destroy(density_fft);
-  memory->destroy(greensfn);
-  memory->destroy(work1);
-  memory->destroy(work2);
-  memory->destroy(vg);
-
-  if (triclinic == 0) {
-    memory->destroy1d_offset(fkx,nxlo_fft);
-    memory->destroy1d_offset(fky,nylo_fft);
-    memory->destroy1d_offset(fkz,nzlo_fft);
-  } else {
-    memory->destroy(fkx);
-    memory->destroy(fky);
-    memory->destroy(fkz);
-  }
-
-  memory->destroy(gf_b);
-  memory->destroy2d_offset(rho1d,-order/2);
-  memory->destroy2d_offset(drho1d,-order/2);
-  memory->destroy2d_offset(rho_coeff,(1-order)/2);
-  memory->destroy2d_offset(drho_coeff,(1-order)/2);
-
-  delete fft1;
-  delete fft2;
-  delete remap;
-  delete cg;
-}
-
-/* ----------------------------------------------------------------------
-   allocate per-atom memory that depends on # of K-vectors and order
-------------------------------------------------------------------------- */
-
-void PPPM::allocate_peratom()
-{
-  peratom_allocate_flag = 1;
-
-  if (differentiation_flag != 1)
-    memory->create3d_offset(u_brick,nzlo_out,nzhi_out,nylo_out,nyhi_out,
-                            nxlo_out,nxhi_out,"pppm:u_brick");
-
-  memory->create3d_offset(v0_brick,nzlo_out,nzhi_out,nylo_out,nyhi_out,
-                          nxlo_out,nxhi_out,"pppm:v0_brick");
-
-  memory->create3d_offset(v1_brick,nzlo_out,nzhi_out,nylo_out,nyhi_out,
-                          nxlo_out,nxhi_out,"pppm:v1_brick");
-  memory->create3d_offset(v2_brick,nzlo_out,nzhi_out,nylo_out,nyhi_out,
-                          nxlo_out,nxhi_out,"pppm:v2_brick");
-  memory->create3d_offset(v3_brick,nzlo_out,nzhi_out,nylo_out,nyhi_out,
-                          nxlo_out,nxhi_out,"pppm:v3_brick");
-  memory->create3d_offset(v4_brick,nzlo_out,nzhi_out,nylo_out,nyhi_out,
-                          nxlo_out,nxhi_out,"pppm:v4_brick");
-  memory->create3d_offset(v5_brick,nzlo_out,nzhi_out,nylo_out,nyhi_out,
-                          nxlo_out,nxhi_out,"pppm:v5_brick");
-
-  // create ghost grid object for rho and electric field communication
-
-  int (*procneigh)[2] = comm->procneigh;
-
-  if (differentiation_flag == 1)
-    cg_peratom =
-      new CommGrid(lmp,world,6,1,
-                   nxlo_in,nxhi_in,nylo_in,nyhi_in,nzlo_in,nzhi_in,
-                   nxlo_out,nxhi_out,nylo_out,nyhi_out,nzlo_out,nzhi_out,
-                   procneigh[0][0],procneigh[0][1],procneigh[1][0],
-                   procneigh[1][1],procneigh[2][0],procneigh[2][1]);
-  else
-    cg_peratom =
-      new CommGrid(lmp,world,7,1,
-                   nxlo_in,nxhi_in,nylo_in,nyhi_in,nzlo_in,nzhi_in,
-                   nxlo_out,nxhi_out,nylo_out,nyhi_out,nzlo_out,nzhi_out,
-                   procneigh[0][0],procneigh[0][1],procneigh[1][0],
-                   procneigh[1][1],procneigh[2][0],procneigh[2][1]);
-}
-
-/* ----------------------------------------------------------------------
-   deallocate per-atom memory that depends on # of K-vectors and order
-------------------------------------------------------------------------- */
-
-void PPPM::deallocate_peratom()
-{
-  peratom_allocate_flag = 0;
-
-  memory->destroy3d_offset(v0_brick,nzlo_out,nylo_out,nxlo_out);
-  memory->destroy3d_offset(v1_brick,nzlo_out,nylo_out,nxlo_out);
-  memory->destroy3d_offset(v2_brick,nzlo_out,nylo_out,nxlo_out);
-  memory->destroy3d_offset(v3_brick,nzlo_out,nylo_out,nxlo_out);
-  memory->destroy3d_offset(v4_brick,nzlo_out,nylo_out,nxlo_out);
-  memory->destroy3d_offset(v5_brick,nzlo_out,nylo_out,nxlo_out);
-
-  if (differentiation_flag != 1)
-    memory->destroy3d_offset(u_brick,nzlo_out,nylo_out,nxlo_out);
-
-  delete cg_peratom;
-}
-
-/* ----------------------------------------------------------------------
-   set global size of PPPM grid = nx,ny,nz_pppm
-   used for charge accumulation, FFTs, and electric field interpolation
-------------------------------------------------------------------------- */
-
-void PPPM::set_grid_global()
-{
-  // use xprd,yprd,zprd (even if triclinic, and then scale later)
-  // adjust z dimension for 2d slab PPPM
-  // 3d PPPM just uses zprd since slab_volfactor = 1.0
-
-  double xprd = domain->xprd;
-  double yprd = domain->yprd;
-  double zprd = domain->zprd;
-  double zprd_slab = zprd*slab_volfactor;
-
-  // make initial g_ewald estimate
-  // based on desired accuracy and real space cutoff
-  // fluid-occupied volume used to estimate real-space error
-  // zprd used rather than zprd_slab
-
-  double h;
-  bigint natoms = atom->natoms;
-
-  if (!gewaldflag) {
-    if (accuracy <= 0.0)
-      error->all(FLERR,"KSpace accuracy must be > 0");
-    g_ewald = accuracy*sqrt(natoms*cutoff*xprd*yprd*zprd) / (2.0*q2);
-    if (g_ewald >= 1.0) g_ewald = (1.35 - 0.15*log(accuracy))/cutoff;
-    else g_ewald = sqrt(-log(g_ewald)) / cutoff;
-  }
-
-  // set optimal nx_pppm,ny_pppm,nz_pppm based on order and accuracy
-  // nz_pppm uses extended zprd_slab instead of zprd
-  // reduce it until accuracy target is met
-
-  if (!gridflag) {
-
-    if (differentiation_flag == 1) {
-
-      h = h_x = h_y = h_z = 4.0/g_ewald;
-      int count = 0;
-      while (1) {
-
-        // set grid dimension
-        nx_pppm = static_cast (xprd/h_x);
-        ny_pppm = static_cast (yprd/h_y);
-        nz_pppm = static_cast (zprd_slab/h_z);
-
-        if (nx_pppm <= 1) nx_pppm = 2;
-        if (ny_pppm <= 1) ny_pppm = 2;
-        if (nz_pppm <= 1) nz_pppm = 2;
-
-        //set local grid dimension
-        int npey_fft,npez_fft;
-        if (nz_pppm >= nprocs) {
-          npey_fft = 1;
-          npez_fft = nprocs;
-        } else procs2grid2d(nprocs,ny_pppm,nz_pppm,&npey_fft,&npez_fft);
-
-        int me_y = me % npey_fft;
-        int me_z = me / npey_fft;
-
-        nxlo_fft = 0;
-        nxhi_fft = nx_pppm - 1;
-        nylo_fft = me_y*ny_pppm/npey_fft;
-        nyhi_fft = (me_y+1)*ny_pppm/npey_fft - 1;
-        nzlo_fft = me_z*nz_pppm/npez_fft;
-        nzhi_fft = (me_z+1)*nz_pppm/npez_fft - 1;
-
-        double df_kspace = compute_df_kspace();
-
-        count++;
-
-        // break loop if the accuracy has been reached or
-        // too many loops have been performed
-
-        if (df_kspace <= accuracy) break;
-        if (count > 500) error->all(FLERR, "Could not compute grid size");
-        h *= 0.95;
-        h_x = h_y = h_z = h;
-      }
-
-    } else {
-
-      double err;
-      h_x = h_y = h_z = 1.0/g_ewald;
-
-      nx_pppm = static_cast (xprd/h_x) + 1;
-      ny_pppm = static_cast (yprd/h_y) + 1;
-      nz_pppm = static_cast (zprd_slab/h_z) + 1;
-
-      err = estimate_ik_error(h_x,xprd,natoms);
-      while (err > accuracy) {
-        err = estimate_ik_error(h_x,xprd,natoms);
-        nx_pppm++;
-        h_x = xprd/nx_pppm;
-      }
-
-      err = estimate_ik_error(h_y,yprd,natoms);
-      while (err > accuracy) {
-        err = estimate_ik_error(h_y,yprd,natoms);
-        ny_pppm++;
-        h_y = yprd/ny_pppm;
-      }
-
-      err = estimate_ik_error(h_z,zprd_slab,natoms);
-      while (err > accuracy) {
-        err = estimate_ik_error(h_z,zprd_slab,natoms);
-        nz_pppm++;
-        h_z = zprd_slab/nz_pppm;
-      }
-    }
-
-    // scale grid for triclinic skew
-    
-    if (triclinic) {
-      double tmp[3];
-      tmp[0] = nx_pppm/xprd;
-      tmp[1] = ny_pppm/yprd;
-      tmp[2] = nz_pppm/zprd;
-      lamda2xT(&tmp[0],&tmp[0]);
-      nx_pppm = static_cast(tmp[0]) + 1;
-      ny_pppm = static_cast(tmp[1]) + 1;
-      nz_pppm = static_cast(tmp[2]) + 1;
-    }
-  }
-
-  // boost grid size until it is factorable
-
-  while (!factorable(nx_pppm)) nx_pppm++;
-  while (!factorable(ny_pppm)) ny_pppm++;
-  while (!factorable(nz_pppm)) nz_pppm++;
-
-  if (triclinic == 0) {
-    h_x = xprd/nx_pppm;
-    h_y = yprd/ny_pppm;
-    h_z = zprd_slab/nz_pppm;
-  } else {
-    double tmp[3];
-    tmp[0] = nx_pppm;
-    tmp[1] = ny_pppm;
-    tmp[2] = nz_pppm;
-    x2lamdaT(&tmp[0],&tmp[0]);
-    h_x = 1.0/tmp[0];
-    h_y = 1.0/tmp[1];
-    h_z = 1.0/tmp[2];
-  }
-
-  if (nx_pppm >= OFFSET || ny_pppm >= OFFSET || nz_pppm >= OFFSET)
-    error->all(FLERR,"PPPM grid is too large");
-}
-
-/* ----------------------------------------------------------------------
-   check if all factors of n are in list of factors
-   return 1 if yes, 0 if no
-------------------------------------------------------------------------- */
-
-int PPPM::factorable(int n)
-{
-  int i;
-
-  while (n > 1) {
-    for (i = 0; i < nfactors; i++) {
-      if (n % factors[i] == 0) {
-        n /= factors[i];
-        break;
-      }
-    }
-    if (i == nfactors) return 0;
-  }
-
-  return 1;
-}
-
-/* ----------------------------------------------------------------------
-   compute estimated kspace force error
-------------------------------------------------------------------------- */
-
-double PPPM::compute_df_kspace()
-{
-  double xprd = domain->xprd;
-  double yprd = domain->yprd;
-  double zprd = domain->zprd;
-  double zprd_slab = zprd*slab_volfactor;
-  bigint natoms = atom->natoms;
-  double df_kspace = 0.0;
-  if (differentiation_flag == 1) {
-    double qopt = compute_qopt();
-    df_kspace = sqrt(qopt/natoms)*q2/(xprd*yprd*zprd_slab);
-  } else {
-    double lprx = estimate_ik_error(h_x,xprd,natoms);
-    double lpry = estimate_ik_error(h_y,yprd,natoms);
-    double lprz = estimate_ik_error(h_z,zprd_slab,natoms);
-    df_kspace = sqrt(lprx*lprx + lpry*lpry + lprz*lprz) / sqrt(3.0);
-  }
-  return df_kspace;
-}
-
-/* ----------------------------------------------------------------------
-   compute qopt
-------------------------------------------------------------------------- */
-
-double PPPM::compute_qopt()
-{
-  double qopt = 0.0;
-  double *prd = domain->prd;
-  
-  const double xprd = prd[0];
-  const double yprd = prd[1];
-  const double zprd = prd[2];
-  const double zprd_slab = zprd*slab_volfactor;
-  volume = xprd * yprd * zprd_slab;
-
-  const double unitkx = (MY_2PI/xprd);
-  const double unitky = (MY_2PI/yprd);
-  const double unitkz = (MY_2PI/zprd_slab);
-
-  double argx,argy,argz,wx,wy,wz,sx,sy,sz,qx,qy,qz;
-  double u1, u2, sqk;
-  double sum1,sum2,sum3,sum4,dot2;
-
-  int k,l,m,nx,ny,nz;
-  const int twoorder = 2*order;
-
-  for (m = nzlo_fft; m <= nzhi_fft; m++) {
-    const int mper = m - nz_pppm*(2*m/nz_pppm);
-
-    for (l = nylo_fft; l <= nyhi_fft; l++) {
-      const int lper = l - ny_pppm*(2*l/ny_pppm);
-
-      for (k = nxlo_fft; k <= nxhi_fft; k++) {
-        const int kper = k - nx_pppm*(2*k/nx_pppm);
-
-        sqk = square(unitkx*kper) + square(unitky*lper) + square(unitkz*mper);
-
-        if (sqk != 0.0) {
-
-          sum1 = 0.0;
-          sum2 = 0.0;
-          sum3 = 0.0;
-          sum4 = 0.0;
-          for (nx = -2; nx <= 2; nx++) {
-            qx = unitkx*(kper+nx_pppm*nx);
-            sx = exp(-0.25*square(qx/g_ewald));
-            argx = 0.5*qx*xprd/nx_pppm;
-            wx = powsinxx(argx,twoorder);
-            qx *= qx;
-
-            for (ny = -2; ny <= 2; ny++) {
-              qy = unitky*(lper+ny_pppm*ny);
-              sy = exp(-0.25*square(qy/g_ewald));
-              argy = 0.5*qy*yprd/ny_pppm;
-              wy = powsinxx(argy,twoorder);
-              qy *= qy;
-
-              for (nz = -2; nz <= 2; nz++) {
-                qz = unitkz*(mper+nz_pppm*nz);
-                sz = exp(-0.25*square(qz/g_ewald));
-                argz = 0.5*qz*zprd_slab/nz_pppm;
-                wz = powsinxx(argz,twoorder);
-                qz *= qz;
-
-                dot2 = qx+qy+qz;
-                u1   = sx*sy*sz;
-                u2   = wx*wy*wz;
-                sum1 += u1*u1/dot2*MY_4PI*MY_4PI;
-                sum2 += u1 * u2 * MY_4PI;
-                sum3 += u2;
-                sum4 += dot2*u2;
-              }
-            }
-          }
-          sum2 *= sum2;
-          qopt += sum1 - sum2/(sum3*sum4);
-        }
-      }
-    }
-  }
-  double qopt_all;
-  MPI_Allreduce(&qopt,&qopt_all,1,MPI_DOUBLE,MPI_SUM,world);
-  return qopt_all;
-}
-
-/* ----------------------------------------------------------------------
-   estimate kspace force error for ik method
-------------------------------------------------------------------------- */
-
-double PPPM::estimate_ik_error(double h, double prd, bigint natoms)
-{
-  double sum = 0.0;
-  for (int m = 0; m < order; m++)
-    sum += acons[order][m] * pow(h*g_ewald,2.0*m);
-  double value = q2 * pow(h*g_ewald,(double)order) *
-    sqrt(g_ewald*prd*sqrt(MY_2PI)*sum/natoms) / (prd*prd);
-
-  return value;
-}
-
-/* ----------------------------------------------------------------------
-   adjust the g_ewald parameter to near its optimal value
-   using a Newton-Raphson solver
-------------------------------------------------------------------------- */
-
-void PPPM::adjust_gewald()
-{
-  double dx;
-
-  for (int i = 0; i < LARGE; i++) {
-    dx = newton_raphson_f() / derivf();
-    g_ewald -= dx;
-    if (fabs(newton_raphson_f()) < SMALL) return;
-  }
-
-  char str[128];
-  sprintf(str, "Could not compute g_ewald");
-  error->all(FLERR, str);
-}
-
-/* ----------------------------------------------------------------------
- Calculate f(x) using Newton-Raphson solver
- ------------------------------------------------------------------------- */
-
-double PPPM::newton_raphson_f()
-{
-  double xprd = domain->xprd;
-  double yprd = domain->yprd;
-  double zprd = domain->zprd;
-  bigint natoms = atom->natoms;
-
-  double df_rspace = 2.0*q2*exp(-g_ewald*g_ewald*cutoff*cutoff) /
-       sqrt(natoms*cutoff*xprd*yprd*zprd);
-
-  double df_kspace = compute_df_kspace();
-
-  return df_rspace - df_kspace;
-}
-
-/* ----------------------------------------------------------------------
- Calculate numerical derivative f'(x) using forward difference
- [f(x + h) - f(x)] / h
- ------------------------------------------------------------------------- */
-
-double PPPM::derivf()
-{
-  double h = 0.000001;  //Derivative step-size
-  double df,f1,f2,g_ewald_old;
-
-  f1 = newton_raphson_f();
-  g_ewald_old = g_ewald;
-  g_ewald += h;
-  f2 = newton_raphson_f();
-  g_ewald = g_ewald_old;
-  df = (f2 - f1)/h;
-
-  return df;
-}
-
-/* ----------------------------------------------------------------------
-   Calculate the final estimate of the accuracy
-------------------------------------------------------------------------- */
-
-double PPPM::final_accuracy()
-{
-  double xprd = domain->xprd;
-  double yprd = domain->yprd;
-  double zprd = domain->zprd;
-  double zprd_slab = zprd*slab_volfactor;
-  bigint natoms = atom->natoms;
-
-  double df_kspace = compute_df_kspace();
-  double q2_over_sqrt = q2 / sqrt(natoms*cutoff*xprd*yprd*zprd);
-  double df_rspace = 2.0 * q2_over_sqrt * exp(-g_ewald*g_ewald*cutoff*cutoff);
-  double df_table = estimate_table_accuracy(q2_over_sqrt,df_rspace);
-  double estimated_accuracy = sqrt(df_kspace*df_kspace + df_rspace*df_rspace +
-   df_table*df_table);
-
-  return estimated_accuracy;
-}
-
-/* ----------------------------------------------------------------------
-   set local subset of PPPM/FFT grid that I own
-   n xyz lo/hi in = 3d brick that I own (inclusive)
-   n xyz lo/hi out = 3d brick + ghost cells in 6 directions (inclusive)
-   n xyz lo/hi fft = FFT columns that I own (all of x dim, 2d decomp in yz)
-------------------------------------------------------------------------- */
-
-void PPPM::set_grid_local()
-{
-  // global indices of PPPM grid range from 0 to N-1
-  // nlo_in,nhi_in = lower/upper limits of the 3d sub-brick of
-  //   global PPPM grid that I own without ghost cells
-  // for slab PPPM, assign z grid as if it were not extended
-
-  nxlo_in = static_cast (comm->xsplit[comm->myloc[0]] * nx_pppm);
-  nxhi_in = static_cast (comm->xsplit[comm->myloc[0]+1] * nx_pppm) - 1;
-
-  nylo_in = static_cast (comm->ysplit[comm->myloc[1]] * ny_pppm);
-  nyhi_in = static_cast (comm->ysplit[comm->myloc[1]+1] * ny_pppm) - 1;
-
-  nzlo_in = static_cast
-      (comm->zsplit[comm->myloc[2]] * nz_pppm/slab_volfactor);
-  nzhi_in = static_cast
-      (comm->zsplit[comm->myloc[2]+1] * nz_pppm/slab_volfactor) - 1;
-
-  // nlower,nupper = stencil size for mapping particles to PPPM grid
-
-  nlower = -(order-1)/2;
-  nupper = order/2;
-
-  // shift values for particle <-> grid mapping
-  // add/subtract OFFSET to avoid int(-0.75) = 0 when want it to be -1
-
-  if (order % 2) shift = OFFSET + 0.5;
-  else shift = OFFSET;
-  if (order % 2) shiftone = 0.0;
-  else shiftone = 0.5;
-
-  // nlo_out,nhi_out = lower/upper limits of the 3d sub-brick of
-  //   global PPPM grid that my particles can contribute charge to
-  // effectively nlo_in,nhi_in + ghost cells
-  // nlo,nhi = global coords of grid pt to "lower left" of smallest/largest
-  //           position a particle in my box can be at
-  // dist[3] = particle position bound = subbox + skin/2.0 + qdist
-  //   qdist = offset due to TIP4P fictitious charge
-  //   convert to triclinic if necessary
-  // nlo_out,nhi_out = nlo,nhi + stencil size for particle mapping
-  // for slab PPPM, assign z grid as if it were not extended
-
-  double *prd,*sublo,*subhi;
-
-  if (triclinic == 0) {
-    prd = domain->prd;
-    boxlo = domain->boxlo;
-    sublo = domain->sublo;
-    subhi = domain->subhi;
-  } else {
-    prd = domain->prd_lamda;
-    boxlo = domain->boxlo_lamda;
-    sublo = domain->sublo_lamda;
-    subhi = domain->subhi_lamda;
-  }
-
-  double xprd = prd[0];
-  double yprd = prd[1];
-  double zprd = prd[2];
-  double zprd_slab = zprd*slab_volfactor;
-
-  double dist[3];
-  double cuthalf = 0.5*neighbor->skin + qdist;
-  if (triclinic == 0) dist[0] = dist[1] = dist[2] = cuthalf;
-  else kspacebbox(cuthalf,&dist[0]);
-
-  int nlo,nhi;
-
-  nlo = static_cast ((sublo[0]-dist[0]-boxlo[0]) *
-                            nx_pppm/xprd + shift) - OFFSET;
-  nhi = static_cast ((subhi[0]+dist[0]-boxlo[0]) *
-                            nx_pppm/xprd + shift) - OFFSET;
-  nxlo_out = nlo + nlower;
-  nxhi_out = nhi + nupper;
-
-  nlo = static_cast ((sublo[1]-dist[1]-boxlo[1]) *
-                            ny_pppm/yprd + shift) - OFFSET;
-  nhi = static_cast ((subhi[1]+dist[1]-boxlo[1]) *
-                            ny_pppm/yprd + shift) - OFFSET;
-  nylo_out = nlo + nlower;
-  nyhi_out = nhi + nupper;
-
-  nlo = static_cast ((sublo[2]-dist[2]-boxlo[2]) *
-                            nz_pppm/zprd_slab + shift) - OFFSET;
-  nhi = static_cast ((subhi[2]+dist[2]-boxlo[2]) *
-                            nz_pppm/zprd_slab + shift) - OFFSET;
-  nzlo_out = nlo + nlower;
-  nzhi_out = nhi + nupper;
-
-  // for slab PPPM, change the grid boundary for processors at +z end
-  //   to include the empty volume between periodically repeating slabs
-  // for slab PPPM, want charge data communicated from -z proc to +z proc,
-  //   but not vice versa, also want field data communicated from +z proc to
-  //   -z proc, but not vice versa
-  // this is accomplished by nzhi_in = nzhi_out on +z end (no ghost cells)
-  // also insure no other procs use ghost cells beyond +z limit
-
-  if (slabflag) {
-    if (comm->myloc[2] == comm->procgrid[2]-1)
-      nzhi_in = nzhi_out = nz_pppm - 1;
-    nzhi_out = MIN(nzhi_out,nz_pppm-1);
-  }
-    
-  // decomposition of FFT mesh
-  // global indices range from 0 to N-1
-  // proc owns entire x-dimension, clumps of columns in y,z dimensions
-  // npey_fft,npez_fft = # of procs in y,z dims
-  // if nprocs is small enough, proc can own 1 or more entire xy planes,
-  //   else proc owns 2d sub-blocks of yz plane
-  // me_y,me_z = which proc (0-npe_fft-1) I am in y,z dimensions
-  // nlo_fft,nhi_fft = lower/upper limit of the section
-  //   of the global FFT mesh that I own
-
-  int npey_fft,npez_fft;
-  if (nz_pppm >= nprocs) {
-    npey_fft = 1;
-    npez_fft = nprocs;
-  } else procs2grid2d(nprocs,ny_pppm,nz_pppm,&npey_fft,&npez_fft);
-
-  int me_y = me % npey_fft;
-  int me_z = me / npey_fft;
-
-  nxlo_fft = 0;
-  nxhi_fft = nx_pppm - 1;
-  nylo_fft = me_y*ny_pppm/npey_fft;
-  nyhi_fft = (me_y+1)*ny_pppm/npey_fft - 1;
-  nzlo_fft = me_z*nz_pppm/npez_fft;
-  nzhi_fft = (me_z+1)*nz_pppm/npez_fft - 1;
-
-  // PPPM grid pts owned by this proc, including ghosts
-
-  ngrid = (nxhi_out-nxlo_out+1) * (nyhi_out-nylo_out+1) *
-    (nzhi_out-nzlo_out+1);
-
-  // FFT grids owned by this proc, without ghosts
-  // nfft = FFT points in FFT decomposition on this proc
-  // nfft_brick = FFT points in 3d brick-decomposition on this proc
-  // nfft_both = greater of 2 values
-
-  nfft = (nxhi_fft-nxlo_fft+1) * (nyhi_fft-nylo_fft+1) *
-    (nzhi_fft-nzlo_fft+1);
-  int nfft_brick = (nxhi_in-nxlo_in+1) * (nyhi_in-nylo_in+1) *
-    (nzhi_in-nzlo_in+1);
-  nfft_both = MAX(nfft,nfft_brick);
-}
-
-/* ----------------------------------------------------------------------
-   pre-compute Green's function denominator expansion coeffs, Gamma(2n)
-------------------------------------------------------------------------- */
-
-void PPPM::compute_gf_denom()
-{
-  int k,l,m;
-
-  for (l = 1; l < order; l++) gf_b[l] = 0.0;
-  gf_b[0] = 1.0;
-
-  for (m = 1; m < order; m++) {
-    for (l = m; l > 0; l--)
-      gf_b[l] = 4.0 * (gf_b[l]*(l-m)*(l-m-0.5)-gf_b[l-1]*(l-m-1)*(l-m-1));
-    gf_b[0] = 4.0 * (gf_b[0]*(l-m)*(l-m-0.5));
-  }
-
-  bigint ifact = 1;
-  for (k = 1; k < 2*order; k++) ifact *= k;
-  double gaminv = 1.0/ifact;
-  for (l = 0; l < order; l++) gf_b[l] *= gaminv;
-}
-
-/* ----------------------------------------------------------------------
-   pre-compute modified (Hockney-Eastwood) Coulomb Green's function
-------------------------------------------------------------------------- */
-
-void PPPM::compute_gf_ik()
-{
-  const double * const prd = domain->prd;
-
-  const double xprd = prd[0];
-  const double yprd = prd[1];
-  const double zprd = prd[2];
-  const double zprd_slab = zprd*slab_volfactor;
-  const double unitkx = (MY_2PI/xprd);
-  const double unitky = (MY_2PI/yprd);
-  const double unitkz = (MY_2PI/zprd_slab);
-
-  double snx,sny,snz;
-  double argx,argy,argz,wx,wy,wz,sx,sy,sz,qx,qy,qz;
-  double sum1,dot1,dot2;
-  double numerator,denominator;
-  double sqk;
-
-  int k,l,m,n,nx,ny,nz,kper,lper,mper;
-
-  const int nbx = static_cast ((g_ewald*xprd/(MY_PI*nx_pppm)) *
-                                    pow(-log(EPS_HOC),0.25));
-  const int nby = static_cast ((g_ewald*yprd/(MY_PI*ny_pppm)) *
-                                    pow(-log(EPS_HOC),0.25));
-  const int nbz = static_cast ((g_ewald*zprd_slab/(MY_PI*nz_pppm)) *
-                                    pow(-log(EPS_HOC),0.25));
-  const int twoorder = 2*order;
-
-  n = 0;
-  for (m = nzlo_fft; m <= nzhi_fft; m++) {
-    mper = m - nz_pppm*(2*m/nz_pppm);
-    snz = square(sin(0.5*unitkz*mper*zprd_slab/nz_pppm));
-
-    for (l = nylo_fft; l <= nyhi_fft; l++) {
-      lper = l - ny_pppm*(2*l/ny_pppm);
-      sny = square(sin(0.5*unitky*lper*yprd/ny_pppm));
-
-      for (k = nxlo_fft; k <= nxhi_fft; k++) {
-        kper = k - nx_pppm*(2*k/nx_pppm);
-        snx = square(sin(0.5*unitkx*kper*xprd/nx_pppm));
-
-        sqk = square(unitkx*kper) + square(unitky*lper) + square(unitkz*mper);
-
-        if (sqk != 0.0) {
-          numerator = 12.5663706/sqk;
-          denominator = gf_denom(snx,sny,snz);
-          sum1 = 0.0;
-
-          for (nx = -nbx; nx <= nbx; nx++) {
-            qx = unitkx*(kper+nx_pppm*nx);
-            sx = exp(-0.25*square(qx/g_ewald));
-            argx = 0.5*qx*xprd/nx_pppm;
-            wx = powsinxx(argx,twoorder);
-
-            for (ny = -nby; ny <= nby; ny++) {
-              qy = unitky*(lper+ny_pppm*ny);
-              sy = exp(-0.25*square(qy/g_ewald));
-              argy = 0.5*qy*yprd/ny_pppm;
-              wy = powsinxx(argy,twoorder);
-
-              for (nz = -nbz; nz <= nbz; nz++) {
-                qz = unitkz*(mper+nz_pppm*nz);
-                sz = exp(-0.25*square(qz/g_ewald));
-                argz = 0.5*qz*zprd_slab/nz_pppm;
-                wz = powsinxx(argz,twoorder);
-
-                dot1 = unitkx*kper*qx + unitky*lper*qy + unitkz*mper*qz;
-                dot2 = qx*qx+qy*qy+qz*qz;
-                sum1 += (dot1/dot2) * sx*sy*sz * wx*wy*wz;
-              }
-            }
-          }
-          greensfn[n++] = numerator*sum1/denominator;
-        } else greensfn[n++] = 0.0;
-      }
-    }
-  }
-}
-
-/* ----------------------------------------------------------------------
-   pre-compute modified (Hockney-Eastwood) Coulomb Green's function
-   for a triclinic system
-------------------------------------------------------------------------- */
-
-void PPPM::compute_gf_ik_triclinic()
-{
-  double snx,sny,snz;
-  double argx,argy,argz,wx,wy,wz,sx,sy,sz,qx,qy,qz;
-  double sum1,dot1,dot2;
-  double numerator,denominator;
-  double sqk;
-
-  int k,l,m,n,nx,ny,nz,kper,lper,mper;
-
-  double tmp[3];
-  tmp[0] = (g_ewald/(MY_PI*nx_pppm)) * pow(-log(EPS_HOC),0.25);
-  tmp[1] = (g_ewald/(MY_PI*ny_pppm)) * pow(-log(EPS_HOC),0.25);
-  tmp[2] = (g_ewald/(MY_PI*nz_pppm)) * pow(-log(EPS_HOC),0.25);
-  lamda2xT(&tmp[0],&tmp[0]);
-  const int nbx = static_cast (tmp[0]);
-  const int nby = static_cast (tmp[1]);
-  const int nbz = static_cast (tmp[2]);
-
-  const int twoorder = 2*order;
-
-  n = 0;
-  for (m = nzlo_fft; m <= nzhi_fft; m++) {
-    mper = m - nz_pppm*(2*m/nz_pppm);
-    snz = square(sin(MY_PI*mper/nz_pppm));
-
-    for (l = nylo_fft; l <= nyhi_fft; l++) {
-      lper = l - ny_pppm*(2*l/ny_pppm);
-      sny = square(sin(MY_PI*lper/ny_pppm));
-
-      for (k = nxlo_fft; k <= nxhi_fft; k++) {
-        kper = k - nx_pppm*(2*k/nx_pppm);
-        snx = square(sin(MY_PI*kper/nx_pppm));
-
-        double unitk_lamda[3];
-        unitk_lamda[0] = 2.0*MY_PI*kper;
-        unitk_lamda[1] = 2.0*MY_PI*lper;
-        unitk_lamda[2] = 2.0*MY_PI*mper;
-        x2lamdaT(&unitk_lamda[0],&unitk_lamda[0]);
-
-        sqk = square(unitk_lamda[0]) + square(unitk_lamda[1]) + square(unitk_lamda[2]);
-
-        if (sqk != 0.0) {
-          numerator = 12.5663706/sqk;
-          denominator = gf_denom(snx,sny,snz);
-          sum1 = 0.0;
-
-          for (nx = -nbx; nx <= nbx; nx++) {
-            argx = MY_PI*kper/nx_pppm + MY_PI*nx;
-            wx = powsinxx(argx,twoorder);
-
-            for (ny = -nby; ny <= nby; ny++) {
-              argy = MY_PI*lper/ny_pppm + MY_PI*ny;
-              wy = powsinxx(argy,twoorder);
-
-              for (nz = -nbz; nz <= nbz; nz++) {
-                argz = MY_PI*mper/nz_pppm + MY_PI*nz;
-                wz = powsinxx(argz,twoorder);
-
-                double b[3];
-                b[0] = 2.0*MY_PI*nx_pppm*nx;
-                b[1] = 2.0*MY_PI*ny_pppm*ny;
-                b[2] = 2.0*MY_PI*nz_pppm*nz;
-                x2lamdaT(&b[0],&b[0]);
-
-                qx = unitk_lamda[0]+b[0];
-                sx = exp(-0.25*square(qx/g_ewald));
-
-                qy = unitk_lamda[1]+b[1];
-                sy = exp(-0.25*square(qy/g_ewald));
-
-                qz = unitk_lamda[2]+b[2];
-                sz = exp(-0.25*square(qz/g_ewald));
-
-                dot1 = unitk_lamda[0]*qx + unitk_lamda[1]*qy + unitk_lamda[2]*qz;
-                dot2 = qx*qx+qy*qy+qz*qz;
-                sum1 += (dot1/dot2) * sx*sy*sz * wx*wy*wz;
-              }
-            }
-          }
-          greensfn[n++] = numerator*sum1/denominator;
-        } else greensfn[n++] = 0.0;
-      }
-    }
-  }
-}
-
-/* ----------------------------------------------------------------------
-   compute optimized Green's function for energy calculation
-------------------------------------------------------------------------- */
-
-void PPPM::compute_gf_ad()
-{
-  const double * const prd = domain->prd;
-
-  const double xprd = prd[0];
-  const double yprd = prd[1];
-  const double zprd = prd[2];
-  const double zprd_slab = zprd*slab_volfactor;
-  const double unitkx = (MY_2PI/xprd);
-  const double unitky = (MY_2PI/yprd);
-  const double unitkz = (MY_2PI/zprd_slab);
-
-  double snx,sny,snz,sqk;
-  double argx,argy,argz,wx,wy,wz,sx,sy,sz,qx,qy,qz;
-  double numerator,denominator;
-  int k,l,m,n,kper,lper,mper;
-
-  const int twoorder = 2*order;
-
-  for (int i = 0; i < 6; i++) sf_coeff[i] = 0.0;
-
-  n = 0;
-  for (m = nzlo_fft; m <= nzhi_fft; m++) {
-    mper = m - nz_pppm*(2*m/nz_pppm);
-    qz = unitkz*mper;
-    snz = square(sin(0.5*qz*zprd_slab/nz_pppm));
-    sz = exp(-0.25*square(qz/g_ewald));
-    argz = 0.5*qz*zprd_slab/nz_pppm;
-    wz = powsinxx(argz,twoorder);
-
-    for (l = nylo_fft; l <= nyhi_fft; l++) {
-      lper = l - ny_pppm*(2*l/ny_pppm);
-      qy = unitky*lper;
-      sny = square(sin(0.5*qy*yprd/ny_pppm));
-      sy = exp(-0.25*square(qy/g_ewald));
-      argy = 0.5*qy*yprd/ny_pppm;
-      wy = powsinxx(argy,twoorder);
-
-      for (k = nxlo_fft; k <= nxhi_fft; k++) {
-        kper = k - nx_pppm*(2*k/nx_pppm);
-        qx = unitkx*kper;
-        snx = square(sin(0.5*qx*xprd/nx_pppm));
-        sx = exp(-0.25*square(qx/g_ewald));
-        argx = 0.5*qx*xprd/nx_pppm;
-        wx = powsinxx(argx,twoorder);
-
-        sqk = qx*qx + qy*qy + qz*qz;
-
-        if (sqk != 0.0) {
-          numerator = MY_4PI/sqk;
-          denominator = gf_denom(snx,sny,snz);
-          greensfn[n] = numerator*sx*sy*sz*wx*wy*wz/denominator;
-          sf_coeff[0] += sf_precoeff1[n]*greensfn[n];
-          sf_coeff[1] += sf_precoeff2[n]*greensfn[n];
-          sf_coeff[2] += sf_precoeff3[n]*greensfn[n];
-          sf_coeff[3] += sf_precoeff4[n]*greensfn[n];
-          sf_coeff[4] += sf_precoeff5[n]*greensfn[n];
-          sf_coeff[5] += sf_precoeff6[n]*greensfn[n];
-          n++;
-        } else {
-          greensfn[n] = 0.0;
-          sf_coeff[0] += sf_precoeff1[n]*greensfn[n];
-          sf_coeff[1] += sf_precoeff2[n]*greensfn[n];
-          sf_coeff[2] += sf_precoeff3[n]*greensfn[n];
-          sf_coeff[3] += sf_precoeff4[n]*greensfn[n];
-          sf_coeff[4] += sf_precoeff5[n]*greensfn[n];
-          sf_coeff[5] += sf_precoeff6[n]*greensfn[n];
-          n++;
-        }
-      }
-    }
-  }
-
-  // compute the coefficients for the self-force correction
-
-  double prex, prey, prez;
-  prex = prey = prez = MY_PI/volume;
-  prex *= nx_pppm/xprd;
-  prey *= ny_pppm/yprd;
-  prez *= nz_pppm/zprd_slab;
-  sf_coeff[0] *= prex;
-  sf_coeff[1] *= prex*2;
-  sf_coeff[2] *= prey;
-  sf_coeff[3] *= prey*2;
-  sf_coeff[4] *= prez;
-  sf_coeff[5] *= prez*2;
-
-  // communicate values with other procs
-
-  double tmp[6];
-  MPI_Allreduce(sf_coeff,tmp,6,MPI_DOUBLE,MPI_SUM,world);
-  for (n = 0; n < 6; n++) sf_coeff[n] = tmp[n];
-}
-
-/* ----------------------------------------------------------------------
-   compute self force coefficients for ad-differentiation scheme
-------------------------------------------------------------------------- */
-
-void PPPM::compute_sf_precoeff()
-{
-  int i,k,l,m,n;
-  int nx,ny,nz,kper,lper,mper;
-  double wx0[5],wy0[5],wz0[5],wx1[5],wy1[5],wz1[5],wx2[5],wy2[5],wz2[5];
-  double qx0,qy0,qz0,qx1,qy1,qz1,qx2,qy2,qz2;
-  double u0,u1,u2,u3,u4,u5,u6;
-  double sum1,sum2,sum3,sum4,sum5,sum6;
-
-  n = 0;
-  for (m = nzlo_fft; m <= nzhi_fft; m++) {
-    mper = m - nz_pppm*(2*m/nz_pppm);
-
-    for (l = nylo_fft; l <= nyhi_fft; l++) {
-      lper = l - ny_pppm*(2*l/ny_pppm);
-
-      for (k = nxlo_fft; k <= nxhi_fft; k++) {
-        kper = k - nx_pppm*(2*k/nx_pppm);
-
-        sum1 = sum2 = sum3 = sum4 = sum5 = sum6 = 0.0;
-        for (i = 0; i < 5; i++) {
-
-          qx0 = MY_2PI*(kper+nx_pppm*(i-2));
-          qx1 = MY_2PI*(kper+nx_pppm*(i-1));
-          qx2 = MY_2PI*(kper+nx_pppm*(i  ));
-          wx0[i] = powsinxx(0.5*qx0/nx_pppm,order);
-          wx1[i] = powsinxx(0.5*qx1/nx_pppm,order);
-          wx2[i] = powsinxx(0.5*qx2/nx_pppm,order);
-
-          qy0 = MY_2PI*(lper+ny_pppm*(i-2));
-          qy1 = MY_2PI*(lper+ny_pppm*(i-1));
-          qy2 = MY_2PI*(lper+ny_pppm*(i  ));
-          wy0[i] = powsinxx(0.5*qy0/ny_pppm,order);
-          wy1[i] = powsinxx(0.5*qy1/ny_pppm,order);
-          wy2[i] = powsinxx(0.5*qy2/ny_pppm,order);
-
-          qz0 = MY_2PI*(mper+nz_pppm*(i-2));
-          qz1 = MY_2PI*(mper+nz_pppm*(i-1));
-          qz2 = MY_2PI*(mper+nz_pppm*(i  ));
-
-          wz0[i] = powsinxx(0.5*qz0/nz_pppm,order);
-          wz1[i] = powsinxx(0.5*qz1/nz_pppm,order);
-          wz2[i] = powsinxx(0.5*qz2/nz_pppm,order);
-        }
-
-        for (nx = 0; nx < 5; nx++) {
-          for (ny = 0; ny < 5; ny++) {
-            for (nz = 0; nz < 5; nz++) {
-              u0 = wx0[nx]*wy0[ny]*wz0[nz];
-              u1 = wx1[nx]*wy0[ny]*wz0[nz];
-              u2 = wx2[nx]*wy0[ny]*wz0[nz];
-              u3 = wx0[nx]*wy1[ny]*wz0[nz];
-              u4 = wx0[nx]*wy2[ny]*wz0[nz];
-              u5 = wx0[nx]*wy0[ny]*wz1[nz];
-              u6 = wx0[nx]*wy0[ny]*wz2[nz];
-
-              sum1 += u0*u1;
-              sum2 += u0*u2;
-              sum3 += u0*u3;
-              sum4 += u0*u4;
-              sum5 += u0*u5;
-              sum6 += u0*u6;
-            }
-          }
-        }
-
-        // store values
-
-        sf_precoeff1[n] = sum1;
-        sf_precoeff2[n] = sum2;
-        sf_precoeff3[n] = sum3;
-        sf_precoeff4[n] = sum4;
-        sf_precoeff5[n] = sum5;
-        sf_precoeff6[n++] = sum6;
-      }
-    }
-  }
-}
-
-/* ----------------------------------------------------------------------
-   find center grid pt for each of my particles
-   check that full stencil for the particle will fit in my 3d brick
-   store central grid pt indices in part2grid array
-------------------------------------------------------------------------- */
-
-void PPPM::particle_map()
-{
-  int nx,ny,nz;
-
-  double **x = atom->x;
-  int nlocal = atom->nlocal;
-
-  int flag = 0;
-  for (int i = 0; i < nlocal; i++) {
-
-    // (nx,ny,nz) = global coords of grid pt to "lower left" of charge
-    // current particle coord can be outside global and local box
-    // add/subtract OFFSET to avoid int(-0.75) = 0 when want it to be -1
-
-    nx = static_cast ((x[i][0]-boxlo[0])*delxinv+shift) - OFFSET;
-    ny = static_cast ((x[i][1]-boxlo[1])*delyinv+shift) - OFFSET;
-    nz = static_cast ((x[i][2]-boxlo[2])*delzinv+shift) - OFFSET;
-
-    part2grid[i][0] = nx;
-    part2grid[i][1] = ny;
-    part2grid[i][2] = nz;
-
-    // check that entire stencil around nx,ny,nz will fit in my 3d brick
-
-    if (nx+nlower < nxlo_out || nx+nupper > nxhi_out ||
-        ny+nlower < nylo_out || ny+nupper > nyhi_out ||
-        nz+nlower < nzlo_out || nz+nupper > nzhi_out)
-      flag = 1;
-  }
-
-  if (flag) error->one(FLERR,"Out of range atoms - cannot compute PPPM");
-}
-
-/* ----------------------------------------------------------------------
-   create discretized "density" on section of global grid due to my particles
-   density(x,y,z) = charge "density" at grid points of my 3d brick
-   (nxlo:nxhi,nylo:nyhi,nzlo:nzhi) is extent of my brick (including ghosts)
-   in global grid
-------------------------------------------------------------------------- */
-
-void PPPM::make_rho()
-{
-  int l,m,n,nx,ny,nz,mx,my,mz;
-  FFT_SCALAR dx,dy,dz,x0,y0,z0;
-
-  // clear 3d density array
-
-  memset(&(density_brick[nzlo_out][nylo_out][nxlo_out]),0,
-         ngrid*sizeof(FFT_SCALAR));
-
-  // loop over my charges, add their contribution to nearby grid points
-  // (nx,ny,nz) = global coords of grid pt to "lower left" of charge
-  // (dx,dy,dz) = distance to "lower left" grid pt
-  // (mx,my,mz) = global coords of moving stencil pt
-
-  double *q = atom->q;
-  double **x = atom->x;
-  int nlocal = atom->nlocal;
-
-  for (int i = 0; i < nlocal; i++) {
-
-    nx = part2grid[i][0];
-    ny = part2grid[i][1];
-    nz = part2grid[i][2];
-    dx = nx+shiftone - (x[i][0]-boxlo[0])*delxinv;
-    dy = ny+shiftone - (x[i][1]-boxlo[1])*delyinv;
-    dz = nz+shiftone - (x[i][2]-boxlo[2])*delzinv;
-
-    compute_rho1d(dx,dy,dz);
-
-    z0 = delvolinv * q[i];
-    for (n = nlower; n <= nupper; n++) {
-      mz = n+nz;
-      y0 = z0*rho1d[2][n];
-      for (m = nlower; m <= nupper; m++) {
-        my = m+ny;
-        x0 = y0*rho1d[1][m];
-        for (l = nlower; l <= nupper; l++) {
-          mx = l+nx;
-          density_brick[mz][my][mx] += x0*rho1d[0][l];
-        }
-      }
-    }
-  }
-}
-
-/* ----------------------------------------------------------------------
-   remap density from 3d brick decomposition to FFT decomposition
-------------------------------------------------------------------------- */
-
-void PPPM::brick2fft()
-{
-  int n,ix,iy,iz;
-
-  // copy grabs inner portion of density from 3d brick
-  // remap could be done as pre-stage of FFT,
-  //   but this works optimally on only double values, not complex values
-
-  n = 0;
-  for (iz = nzlo_in; iz <= nzhi_in; iz++)
-    for (iy = nylo_in; iy <= nyhi_in; iy++)
-      for (ix = nxlo_in; ix <= nxhi_in; ix++)
-        density_fft[n++] = density_brick[iz][iy][ix];
-
-  remap->perform(density_fft,density_fft,work1);
-}
-
-/* ----------------------------------------------------------------------
-   FFT-based Poisson solver
-------------------------------------------------------------------------- */
-
-void PPPM::poisson()
-{
-  if (differentiation_flag == 1) poisson_ad();
-  else poisson_ik();
-}
-
-/* ----------------------------------------------------------------------
-   FFT-based Poisson solver for ik
-------------------------------------------------------------------------- */
-
-void PPPM::poisson_ik()
-{
-  int i,j,k,n;
-  double eng;
-
-  // transform charge density (r -> k)
-
-  n = 0;
-  for (i = 0; i < nfft; i++) {
-    work1[n++] = density_fft[i];
-    work1[n++] = ZEROF;
-  }
-
-  fft1->compute(work1,work1,1);
-
-  // global energy and virial contribution
-
-  double scaleinv = 1.0/(nx_pppm*ny_pppm*nz_pppm);
-  double s2 = scaleinv*scaleinv;
-
-  if (eflag_global || vflag_global) {
-    if (vflag_global) {
-      n = 0;
-      for (i = 0; i < nfft; i++) {
-        eng = s2 * greensfn[i] * (work1[n]*work1[n] + work1[n+1]*work1[n+1]);
-        for (j = 0; j < 6; j++) virial[j] += eng*vg[i][j];
-        if (eflag_global) energy += eng;
-        n += 2;
-      }
-    } else {
-      n = 0;
-      for (i = 0; i < nfft; i++) {
-        energy +=
-          s2 * greensfn[i] * (work1[n]*work1[n] + work1[n+1]*work1[n+1]);
-        n += 2;
-      }
-    }
-  }
-
-  // scale by 1/total-grid-pts to get rho(k)
-  // multiply by Green's function to get V(k)
-
-  n = 0;
-  for (i = 0; i < nfft; i++) {
-    work1[n++] *= scaleinv * greensfn[i];
-    work1[n++] *= scaleinv * greensfn[i];
-  }
-
-  // extra FFTs for per-atom energy/virial
-
-  if (evflag_atom) poisson_peratom();
-
-  // triclinic system
-
-  if (triclinic) {
-    poisson_ik_triclinic();
-    return;
-  }
-
-  // compute gradients of V(r) in each of 3 dims by transformimg -ik*V(k)
-  // FFT leaves data in 3d brick decomposition
-  // copy it into inner portion of vdx,vdy,vdz arrays
-
-  // x direction gradient
-
-  n = 0;
-  for (k = nzlo_fft; k <= nzhi_fft; k++)
-    for (j = nylo_fft; j <= nyhi_fft; j++)
-      for (i = nxlo_fft; i <= nxhi_fft; i++) {
-        work2[n] = fkx[i]*work1[n+1];
-        work2[n+1] = -fkx[i]*work1[n];
-        n += 2;
-      }
-
-  fft2->compute(work2,work2,-1);
-
-  n = 0;
-  for (k = nzlo_in; k <= nzhi_in; k++)
-    for (j = nylo_in; j <= nyhi_in; j++)
-      for (i = nxlo_in; i <= nxhi_in; i++) {
-        vdx_brick[k][j][i] = work2[n];
-        n += 2;
-      }
-
-  // y direction gradient
-
-  n = 0;
-  for (k = nzlo_fft; k <= nzhi_fft; k++)
-    for (j = nylo_fft; j <= nyhi_fft; j++)
-      for (i = nxlo_fft; i <= nxhi_fft; i++) {
-        work2[n] = fky[j]*work1[n+1];
-        work2[n+1] = -fky[j]*work1[n];
-        n += 2;
-      }
-
-  fft2->compute(work2,work2,-1);
-
-  n = 0;
-  for (k = nzlo_in; k <= nzhi_in; k++)
-    for (j = nylo_in; j <= nyhi_in; j++)
-      for (i = nxlo_in; i <= nxhi_in; i++) {
-        vdy_brick[k][j][i] = work2[n];
-        n += 2;
-      }
-
-  // z direction gradient
-
-  n = 0;
-  for (k = nzlo_fft; k <= nzhi_fft; k++)
-    for (j = nylo_fft; j <= nyhi_fft; j++)
-      for (i = nxlo_fft; i <= nxhi_fft; i++) {
-        work2[n] = fkz[k]*work1[n+1];
-        work2[n+1] = -fkz[k]*work1[n];
-        n += 2;
-      }
-
-  fft2->compute(work2,work2,-1);
-
-  n = 0;
-  for (k = nzlo_in; k <= nzhi_in; k++)
-    for (j = nylo_in; j <= nyhi_in; j++)
-      for (i = nxlo_in; i <= nxhi_in; i++) {
-        vdz_brick[k][j][i] = work2[n];
-        n += 2;
-      }
-}
-
-/* ----------------------------------------------------------------------
-   FFT-based Poisson solver for ik for a triclinic system
-------------------------------------------------------------------------- */
-
-void PPPM::poisson_ik_triclinic()
-{
-  int i,j,k,n;
-
-  // compute gradients of V(r) in each of 3 dims by transformimg -ik*V(k)
-  // FFT leaves data in 3d brick decomposition
-  // copy it into inner portion of vdx,vdy,vdz arrays
-
-  // x direction gradient
-
-  n = 0;
-  for (i = 0; i < nfft; i++) {
-    work2[n] = fkx[i]*work1[n+1];
-    work2[n+1] = -fkx[i]*work1[n];
-    n += 2;
-  }
-
-  fft2->compute(work2,work2,-1);
-
-  n = 0;
-  for (k = nzlo_in; k <= nzhi_in; k++)
-    for (j = nylo_in; j <= nyhi_in; j++)
-      for (i = nxlo_in; i <= nxhi_in; i++) {
-        vdx_brick[k][j][i] = work2[n];
-        n += 2;
-      }
-
-  // y direction gradient
-
-  n = 0;
-  for (i = 0; i < nfft; i++) {
-    work2[n] = fky[i]*work1[n+1];
-    work2[n+1] = -fky[i]*work1[n];
-    n += 2;
-  }
-
-  fft2->compute(work2,work2,-1);
-
-  n = 0;
-  for (k = nzlo_in; k <= nzhi_in; k++)
-    for (j = nylo_in; j <= nyhi_in; j++)
-      for (i = nxlo_in; i <= nxhi_in; i++) {
-        vdy_brick[k][j][i] = work2[n];
-        n += 2;
-      }
-
-  // z direction gradient
-
-  n = 0;
-  for (i = 0; i < nfft; i++) {
-    work2[n] = fkz[i]*work1[n+1];
-    work2[n+1] = -fkz[i]*work1[n];
-    n += 2;
-  }
-
-  fft2->compute(work2,work2,-1);
-
-  n = 0;
-  for (k = nzlo_in; k <= nzhi_in; k++)
-    for (j = nylo_in; j <= nyhi_in; j++)
-      for (i = nxlo_in; i <= nxhi_in; i++) {
-        vdz_brick[k][j][i] = work2[n];
-        n += 2;
-      }
-}
-
-/* ----------------------------------------------------------------------
-   FFT-based Poisson solver for ad
-------------------------------------------------------------------------- */
-
-void PPPM::poisson_ad()
-{
-  int i,j,k,n;
-  double eng;
-
-  // transform charge density (r -> k)
-
-  n = 0;
-  for (i = 0; i < nfft; i++) {
-    work1[n++] = density_fft[i];
-    work1[n++] = ZEROF;
-  }
-
-  fft1->compute(work1,work1,1);
-
-  // global energy and virial contribution
-
-  double scaleinv = 1.0/(nx_pppm*ny_pppm*nz_pppm);
-  double s2 = scaleinv*scaleinv;
-
-  if (eflag_global || vflag_global) {
-    if (vflag_global) {
-      n = 0;
-      for (i = 0; i < nfft; i++) {
-        eng = s2 * greensfn[i] * (work1[n]*work1[n] + work1[n+1]*work1[n+1]);
-        for (j = 0; j < 6; j++) virial[j] += eng*vg[i][j];
-        if (eflag_global) energy += eng;
-        n += 2;
-      }
-    } else {
-      n = 0;
-      for (i = 0; i < nfft; i++) {
-        energy +=
-          s2 * greensfn[i] * (work1[n]*work1[n] + work1[n+1]*work1[n+1]);
-        n += 2;
-      }
-    }
-  }
-
-  // scale by 1/total-grid-pts to get rho(k)
-  // multiply by Green's function to get V(k)
-
-  n = 0;
-  for (i = 0; i < nfft; i++) {
-    work1[n++] *= scaleinv * greensfn[i];
-    work1[n++] *= scaleinv * greensfn[i];
-  }
-
-  // extra FFTs for per-atom energy/virial
-
-  if (vflag_atom) poisson_peratom();
-
-  n = 0;
-  for (i = 0; i < nfft; i++) {
-    work2[n] = work1[n];
-    work2[n+1] = work1[n+1];
-    n += 2;
-  }
-
-  fft2->compute(work2,work2,-1);
-
-  n = 0;
-  for (k = nzlo_in; k <= nzhi_in; k++)
-    for (j = nylo_in; j <= nyhi_in; j++)
-      for (i = nxlo_in; i <= nxhi_in; i++) {
-        u_brick[k][j][i] = work2[n];
-        n += 2;
-      }
-}
-
-/* ----------------------------------------------------------------------
-   FFT-based Poisson solver for per-atom energy/virial
-------------------------------------------------------------------------- */
-
-void PPPM::poisson_peratom()
-{
-  int i,j,k,n;
-
-  // energy
-
-  if (eflag_atom && differentiation_flag != 1) {
-    n = 0;
-    for (i = 0; i < nfft; i++) {
-      work2[n] = work1[n];
-      work2[n+1] = work1[n+1];
-      n += 2;
-    }
-
-    fft2->compute(work2,work2,-1);
-
-    n = 0;
-    for (k = nzlo_in; k <= nzhi_in; k++)
-      for (j = nylo_in; j <= nyhi_in; j++)
-        for (i = nxlo_in; i <= nxhi_in; i++) {
-          u_brick[k][j][i] = work2[n];
-          n += 2;
-        }
-  }
-
-  // 6 components of virial in v0 thru v5
-
-  if (!vflag_atom) return;
-
-  n = 0;
-  for (i = 0; i < nfft; i++) {
-    work2[n] = work1[n]*vg[i][0];
-    work2[n+1] = work1[n+1]*vg[i][0];
-    n += 2;
-  }
-
-  fft2->compute(work2,work2,-1);
-
-  n = 0;
-  for (k = nzlo_in; k <= nzhi_in; k++)
-    for (j = nylo_in; j <= nyhi_in; j++)
-      for (i = nxlo_in; i <= nxhi_in; i++) {
-        v0_brick[k][j][i] = work2[n];
-        n += 2;
-      }
-
-  n = 0;
-  for (i = 0; i < nfft; i++) {
-    work2[n] = work1[n]*vg[i][1];
-    work2[n+1] = work1[n+1]*vg[i][1];
-    n += 2;
-  }
-
-  fft2->compute(work2,work2,-1);
-
-  n = 0;
-  for (k = nzlo_in; k <= nzhi_in; k++)
-    for (j = nylo_in; j <= nyhi_in; j++)
-      for (i = nxlo_in; i <= nxhi_in; i++) {
-        v1_brick[k][j][i] = work2[n];
-        n += 2;
-      }
-
-  n = 0;
-  for (i = 0; i < nfft; i++) {
-    work2[n] = work1[n]*vg[i][2];
-    work2[n+1] = work1[n+1]*vg[i][2];
-    n += 2;
-  }
-
-  fft2->compute(work2,work2,-1);
-
-  n = 0;
-  for (k = nzlo_in; k <= nzhi_in; k++)
-    for (j = nylo_in; j <= nyhi_in; j++)
-      for (i = nxlo_in; i <= nxhi_in; i++) {
-        v2_brick[k][j][i] = work2[n];
-        n += 2;
-      }
-
-  n = 0;
-  for (i = 0; i < nfft; i++) {
-    work2[n] = work1[n]*vg[i][3];
-    work2[n+1] = work1[n+1]*vg[i][3];
-    n += 2;
-  }
-
-  fft2->compute(work2,work2,-1);
-
-  n = 0;
-  for (k = nzlo_in; k <= nzhi_in; k++)
-    for (j = nylo_in; j <= nyhi_in; j++)
-      for (i = nxlo_in; i <= nxhi_in; i++) {
-        v3_brick[k][j][i] = work2[n];
-        n += 2;
-      }
-
-  n = 0;
-  for (i = 0; i < nfft; i++) {
-    work2[n] = work1[n]*vg[i][4];
-    work2[n+1] = work1[n+1]*vg[i][4];
-    n += 2;
-  }
-
-  fft2->compute(work2,work2,-1);
-
-  n = 0;
-  for (k = nzlo_in; k <= nzhi_in; k++)
-    for (j = nylo_in; j <= nyhi_in; j++)
-      for (i = nxlo_in; i <= nxhi_in; i++) {
-        v4_brick[k][j][i] = work2[n];
-        n += 2;
-      }
-
-  n = 0;
-  for (i = 0; i < nfft; i++) {
-    work2[n] = work1[n]*vg[i][5];
-    work2[n+1] = work1[n+1]*vg[i][5];
-    n += 2;
-  }
-
-  fft2->compute(work2,work2,-1);
-
-  n = 0;
-  for (k = nzlo_in; k <= nzhi_in; k++)
-    for (j = nylo_in; j <= nyhi_in; j++)
-      for (i = nxlo_in; i <= nxhi_in; i++) {
-        v5_brick[k][j][i] = work2[n];
-        n += 2;
-      }
-}
-
-/* ----------------------------------------------------------------------
-   interpolate from grid to get electric field & force on my particles
-------------------------------------------------------------------------- */
-
-void PPPM::fieldforce()
-{
-  if (differentiation_flag == 1) fieldforce_ad();
-  else fieldforce_ik();
-}
-
-/* ----------------------------------------------------------------------
-   interpolate from grid to get electric field & force on my particles for ik
-------------------------------------------------------------------------- */
-
-void PPPM::fieldforce_ik()
-{
-  int i,l,m,n,nx,ny,nz,mx,my,mz;
-  FFT_SCALAR dx,dy,dz,x0,y0,z0;
-  FFT_SCALAR ekx,eky,ekz;
-
-  // loop over my charges, interpolate electric field from nearby grid points
-  // (nx,ny,nz) = global coords of grid pt to "lower left" of charge
-  // (dx,dy,dz) = distance to "lower left" grid pt
-  // (mx,my,mz) = global coords of moving stencil pt
-  // ek = 3 components of E-field on particle
-
-  double *q = atom->q;
-  double **x = atom->x;
-  double **f = atom->f;
-
-  int nlocal = atom->nlocal;
-
-  for (i = 0; i < nlocal; i++) {
-    nx = part2grid[i][0];
-    ny = part2grid[i][1];
-    nz = part2grid[i][2];
-    dx = nx+shiftone - (x[i][0]-boxlo[0])*delxinv;
-    dy = ny+shiftone - (x[i][1]-boxlo[1])*delyinv;
-    dz = nz+shiftone - (x[i][2]-boxlo[2])*delzinv;
-
-    compute_rho1d(dx,dy,dz);
-
-    ekx = eky = ekz = ZEROF;
-    for (n = nlower; n <= nupper; n++) {
-      mz = n+nz;
-      z0 = rho1d[2][n];
-      for (m = nlower; m <= nupper; m++) {
-        my = m+ny;
-        y0 = z0*rho1d[1][m];
-        for (l = nlower; l <= nupper; l++) {
-          mx = l+nx;
-          x0 = y0*rho1d[0][l];
-          ekx -= x0*vdx_brick[mz][my][mx];
-          eky -= x0*vdy_brick[mz][my][mx];
-          ekz -= x0*vdz_brick[mz][my][mx];
-        }
-      }
-    }
-
-    // convert E-field to force
-
-    const double qfactor = force->qqrd2e * scale * q[i];
-    f[i][0] += qfactor*ekx;
-    f[i][1] += qfactor*eky;
-    if (slabflag != 2) f[i][2] += qfactor*ekz;
-  }
-}
-
-/* ----------------------------------------------------------------------
-   interpolate from grid to get electric field & force on my particles for ad
-------------------------------------------------------------------------- */
-
-void PPPM::fieldforce_ad()
-{
-  int i,l,m,n,nx,ny,nz,mx,my,mz;
-  FFT_SCALAR dx,dy,dz;
-  FFT_SCALAR ekx,eky,ekz;
-  double s1,s2,s3;
-  double sf = 0.0;
-  double *prd;
-
-  prd = domain->prd;
-  double xprd = prd[0];
-  double yprd = prd[1];
-  double zprd = prd[2];
-
-  double hx_inv = nx_pppm/xprd;
-  double hy_inv = ny_pppm/yprd;
-  double hz_inv = nz_pppm/zprd;
-
-  // loop over my charges, interpolate electric field from nearby grid points
-  // (nx,ny,nz) = global coords of grid pt to "lower left" of charge
-  // (dx,dy,dz) = distance to "lower left" grid pt
-  // (mx,my,mz) = global coords of moving stencil pt
-  // ek = 3 components of E-field on particle
-
-  double *q = atom->q;
-  double **x = atom->x;
-  double **f = atom->f;
-
-  int nlocal = atom->nlocal;
-
-  for (i = 0; i < nlocal; i++) {
-    nx = part2grid[i][0];
-    ny = part2grid[i][1];
-    nz = part2grid[i][2];
-    dx = nx+shiftone - (x[i][0]-boxlo[0])*delxinv;
-    dy = ny+shiftone - (x[i][1]-boxlo[1])*delyinv;
-    dz = nz+shiftone - (x[i][2]-boxlo[2])*delzinv;
-
-    compute_rho1d(dx,dy,dz);
-    compute_drho1d(dx,dy,dz);
-
-    ekx = eky = ekz = ZEROF;
-    for (n = nlower; n <= nupper; n++) {
-      mz = n+nz;
-      for (m = nlower; m <= nupper; m++) {
-        my = m+ny;
-        for (l = nlower; l <= nupper; l++) {
-          mx = l+nx;
-          ekx += drho1d[0][l]*rho1d[1][m]*rho1d[2][n]*u_brick[mz][my][mx];
-          eky += rho1d[0][l]*drho1d[1][m]*rho1d[2][n]*u_brick[mz][my][mx];
-          ekz += rho1d[0][l]*rho1d[1][m]*drho1d[2][n]*u_brick[mz][my][mx];
-        }
-      }
-    }
-    ekx *= hx_inv;
-    eky *= hy_inv;
-    ekz *= hz_inv;
-
-    // convert E-field to force and substract self forces
-
-    const double qfactor = force->qqrd2e * scale;
-
-    s1 = x[i][0]*hx_inv;
-    s2 = x[i][1]*hy_inv;
-    s3 = x[i][2]*hz_inv;
-    sf = sf_coeff[0]*sin(2*MY_PI*s1);
-    sf += sf_coeff[1]*sin(4*MY_PI*s1);
-    sf *= 2*q[i]*q[i];
-    f[i][0] += qfactor*(ekx*q[i] - sf);
-
-    sf = sf_coeff[2]*sin(2*MY_PI*s2);
-    sf += sf_coeff[3]*sin(4*MY_PI*s2);
-    sf *= 2*q[i]*q[i];
-    f[i][1] += qfactor*(eky*q[i] - sf);
-
-
-    sf = sf_coeff[4]*sin(2*MY_PI*s3);
-    sf += sf_coeff[5]*sin(4*MY_PI*s3);
-    sf *= 2*q[i]*q[i];
-    if (slabflag != 2) f[i][2] += qfactor*(ekz*q[i] - sf);
-  }
-}
-
-/* ----------------------------------------------------------------------
-   interpolate from grid to get per-atom energy/virial
-------------------------------------------------------------------------- */
-
-void PPPM::fieldforce_peratom()
-{
-  int i,l,m,n,nx,ny,nz,mx,my,mz;
-  FFT_SCALAR dx,dy,dz,x0,y0,z0;
-  FFT_SCALAR u,v0,v1,v2,v3,v4,v5;
-
-  // loop over my charges, interpolate from nearby grid points
-  // (nx,ny,nz) = global coords of grid pt to "lower left" of charge
-  // (dx,dy,dz) = distance to "lower left" grid pt
-  // (mx,my,mz) = global coords of moving stencil pt
-
-  double *q = atom->q;
-  double **x = atom->x;
-
-  int nlocal = atom->nlocal;
-
-  for (i = 0; i < nlocal; i++) {
-    nx = part2grid[i][0];
-    ny = part2grid[i][1];
-    nz = part2grid[i][2];
-    dx = nx+shiftone - (x[i][0]-boxlo[0])*delxinv;
-    dy = ny+shiftone - (x[i][1]-boxlo[1])*delyinv;
-    dz = nz+shiftone - (x[i][2]-boxlo[2])*delzinv;
-
-    compute_rho1d(dx,dy,dz);
-
-    u = v0 = v1 = v2 = v3 = v4 = v5 = ZEROF;
-    for (n = nlower; n <= nupper; n++) {
-      mz = n+nz;
-      z0 = rho1d[2][n];
-      for (m = nlower; m <= nupper; m++) {
-        my = m+ny;
-        y0 = z0*rho1d[1][m];
-        for (l = nlower; l <= nupper; l++) {
-          mx = l+nx;
-          x0 = y0*rho1d[0][l];
-          if (eflag_atom) u += x0*u_brick[mz][my][mx];
-          if (vflag_atom) {
-            v0 += x0*v0_brick[mz][my][mx];
-            v1 += x0*v1_brick[mz][my][mx];
-            v2 += x0*v2_brick[mz][my][mx];
-            v3 += x0*v3_brick[mz][my][mx];
-            v4 += x0*v4_brick[mz][my][mx];
-            v5 += x0*v5_brick[mz][my][mx];
-          }
-        }
-      }
-    }
-
-    if (eflag_atom) eatom[i] += q[i]*u;
-    if (vflag_atom) {
-      vatom[i][0] += q[i]*v0;
-      vatom[i][1] += q[i]*v1;
-      vatom[i][2] += q[i]*v2;
-      vatom[i][3] += q[i]*v3;
-      vatom[i][4] += q[i]*v4;
-      vatom[i][5] += q[i]*v5;
-    }
-  }
-}
-
-/* ----------------------------------------------------------------------
-   pack own values to buf to send to another proc
-------------------------------------------------------------------------- */
-
-void PPPM::pack_forward(int flag, FFT_SCALAR *buf, int nlist, int *list)
-{
-  int n = 0;
-
-  if (flag == FORWARD_IK) {
-    FFT_SCALAR *xsrc = &vdx_brick[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *ysrc = &vdy_brick[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *zsrc = &vdz_brick[nzlo_out][nylo_out][nxlo_out];
-    for (int i = 0; i < nlist; i++) {
-      buf[n++] = xsrc[list[i]];
-      buf[n++] = ysrc[list[i]];
-      buf[n++] = zsrc[list[i]];
-    }
-  } else if (flag == FORWARD_AD) {
-    FFT_SCALAR *src = &u_brick[nzlo_out][nylo_out][nxlo_out];
-    for (int i = 0; i < nlist; i++)
-      buf[i] = src[list[i]];
-  } else if (flag == FORWARD_IK_PERATOM) {
-    FFT_SCALAR *esrc = &u_brick[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *v0src = &v0_brick[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *v1src = &v1_brick[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *v2src = &v2_brick[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *v3src = &v3_brick[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *v4src = &v4_brick[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *v5src = &v5_brick[nzlo_out][nylo_out][nxlo_out];
-    for (int i = 0; i < nlist; i++) {
-      if (eflag_atom) buf[n++] = esrc[list[i]];
-      if (vflag_atom) {
-        buf[n++] = v0src[list[i]];
-        buf[n++] = v1src[list[i]];
-        buf[n++] = v2src[list[i]];
-        buf[n++] = v3src[list[i]];
-        buf[n++] = v4src[list[i]];
-        buf[n++] = v5src[list[i]];
-      }
-    }
-  } else if (flag == FORWARD_AD_PERATOM) {
-    FFT_SCALAR *v0src = &v0_brick[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *v1src = &v1_brick[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *v2src = &v2_brick[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *v3src = &v3_brick[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *v4src = &v4_brick[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *v5src = &v5_brick[nzlo_out][nylo_out][nxlo_out];
-    for (int i = 0; i < nlist; i++) {
-      buf[n++] = v0src[list[i]];
-      buf[n++] = v1src[list[i]];
-      buf[n++] = v2src[list[i]];
-      buf[n++] = v3src[list[i]];
-      buf[n++] = v4src[list[i]];
-      buf[n++] = v5src[list[i]];
-    }
-  }
-}
-
-/* ----------------------------------------------------------------------
-   unpack another proc's own values from buf and set own ghost values
-------------------------------------------------------------------------- */
-
-void PPPM::unpack_forward(int flag, FFT_SCALAR *buf, int nlist, int *list)
-{
-  int n = 0;
-
-  if (flag == FORWARD_IK) {
-    FFT_SCALAR *xdest = &vdx_brick[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *ydest = &vdy_brick[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *zdest = &vdz_brick[nzlo_out][nylo_out][nxlo_out];
-    for (int i = 0; i < nlist; i++) {
-      xdest[list[i]] = buf[n++];
-      ydest[list[i]] = buf[n++];
-      zdest[list[i]] = buf[n++];
-    }
-  } else if (flag == FORWARD_AD) {
-    FFT_SCALAR *dest = &u_brick[nzlo_out][nylo_out][nxlo_out];
-    for (int i = 0; i < nlist; i++)
-      dest[list[i]] = buf[i];
-  } else if (flag == FORWARD_IK_PERATOM) {
-    FFT_SCALAR *esrc = &u_brick[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *v0src = &v0_brick[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *v1src = &v1_brick[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *v2src = &v2_brick[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *v3src = &v3_brick[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *v4src = &v4_brick[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *v5src = &v5_brick[nzlo_out][nylo_out][nxlo_out];
-    for (int i = 0; i < nlist; i++) {
-      if (eflag_atom) esrc[list[i]] = buf[n++];
-      if (vflag_atom) {
-        v0src[list[i]] = buf[n++];
-        v1src[list[i]] = buf[n++];
-        v2src[list[i]] = buf[n++];
-        v3src[list[i]] = buf[n++];
-        v4src[list[i]] = buf[n++];
-        v5src[list[i]] = buf[n++];
-      }
-    }
-  } else if (flag == FORWARD_AD_PERATOM) {
-    FFT_SCALAR *v0src = &v0_brick[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *v1src = &v1_brick[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *v2src = &v2_brick[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *v3src = &v3_brick[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *v4src = &v4_brick[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *v5src = &v5_brick[nzlo_out][nylo_out][nxlo_out];
-    for (int i = 0; i < nlist; i++) {
-      v0src[list[i]] = buf[n++];
-      v1src[list[i]] = buf[n++];
-      v2src[list[i]] = buf[n++];
-      v3src[list[i]] = buf[n++];
-      v4src[list[i]] = buf[n++];
-      v5src[list[i]] = buf[n++];
-    }
-  }
-}
-
-/* ----------------------------------------------------------------------
-   pack ghost values into buf to send to another proc
-------------------------------------------------------------------------- */
-
-void PPPM::pack_reverse(int flag, FFT_SCALAR *buf, int nlist, int *list)
-{
-  if (flag == REVERSE_RHO) {
-    FFT_SCALAR *src = &density_brick[nzlo_out][nylo_out][nxlo_out];
-    for (int i = 0; i < nlist; i++)
-      buf[i] = src[list[i]];
-  }
-}
-
-/* ----------------------------------------------------------------------
-   unpack another proc's ghost values from buf and add to own values
-------------------------------------------------------------------------- */
-
-void PPPM::unpack_reverse(int flag, FFT_SCALAR *buf, int nlist, int *list)
-{
-  if (flag == REVERSE_RHO) {
-    FFT_SCALAR *dest = &density_brick[nzlo_out][nylo_out][nxlo_out];
-    for (int i = 0; i < nlist; i++)
-      dest[list[i]] += buf[i];
-  } 
-}
-
-/* ----------------------------------------------------------------------
-   map nprocs to NX by NY grid as PX by PY procs - return optimal px,py
-------------------------------------------------------------------------- */
-
-void PPPM::procs2grid2d(int nprocs, int nx, int ny, int *px, int *py)
-{
-  // loop thru all possible factorizations of nprocs
-  // surf = surface area of largest proc sub-domain
-  // innermost if test minimizes surface area and surface/volume ratio
-
-  int bestsurf = 2 * (nx + ny);
-  int bestboxx = 0;
-  int bestboxy = 0;
-
-  int boxx,boxy,surf,ipx,ipy;
-
-  ipx = 1;
-  while (ipx <= nprocs) {
-    if (nprocs % ipx == 0) {
-      ipy = nprocs/ipx;
-      boxx = nx/ipx;
-      if (nx % ipx) boxx++;
-      boxy = ny/ipy;
-      if (ny % ipy) boxy++;
-      surf = boxx + boxy;
-      if (surf < bestsurf ||
-          (surf == bestsurf && boxx*boxy > bestboxx*bestboxy)) {
-        bestsurf = surf;
-        bestboxx = boxx;
-        bestboxy = boxy;
-        *px = ipx;
-        *py = ipy;
-      }
-    }
-    ipx++;
-  }
-}
-
-/* ----------------------------------------------------------------------
-   charge assignment into rho1d
-   dx,dy,dz = distance of particle from "lower left" grid point
-------------------------------------------------------------------------- */
-
-void PPPM::compute_rho1d(const FFT_SCALAR &dx, const FFT_SCALAR &dy,
-                         const FFT_SCALAR &dz)
-{
-  int k,l;
-  FFT_SCALAR r1,r2,r3;
-
-  for (k = (1-order)/2; k <= order/2; k++) {
-    r1 = r2 = r3 = ZEROF;
-
-    for (l = order-1; l >= 0; l--) {
-      r1 = rho_coeff[l][k] + r1*dx;
-      r2 = rho_coeff[l][k] + r2*dy;
-      r3 = rho_coeff[l][k] + r3*dz;
-    }
-    rho1d[0][k] = r1;
-    rho1d[1][k] = r2;
-    rho1d[2][k] = r3;
-  }
-}
-
-/* ----------------------------------------------------------------------
-   charge assignment into drho1d
-   dx,dy,dz = distance of particle from "lower left" grid point
-------------------------------------------------------------------------- */
-
-void PPPM::compute_drho1d(const FFT_SCALAR &dx, const FFT_SCALAR &dy,
-                          const FFT_SCALAR &dz)
-{
-  int k,l;
-  FFT_SCALAR r1,r2,r3;
-
-  for (k = (1-order)/2; k <= order/2; k++) {
-    r1 = r2 = r3 = ZEROF;
-
-    for (l = order-2; l >= 0; l--) {
-      r1 = drho_coeff[l][k] + r1*dx;
-      r2 = drho_coeff[l][k] + r2*dy;
-      r3 = drho_coeff[l][k] + r3*dz;
-    }
-    drho1d[0][k] = r1;
-    drho1d[1][k] = r2;
-    drho1d[2][k] = r3;
-  }
-}
-
-/* ----------------------------------------------------------------------
-   generate coeffients for the weight function of order n
-
-              (n-1)
-  Wn(x) =     Sum    wn(k,x) , Sum is over every other integer
-           k=-(n-1)
-  For k=-(n-1),-(n-1)+2, ....., (n-1)-2,n-1
-      k is odd integers if n is even and even integers if n is odd
-              ---
-             | n-1
-             | Sum a(l,j)*(x-k/2)**l   if abs(x-k/2) < 1/2
-  wn(k,x) = <  l=0
-             |
-             |  0                       otherwise
-              ---
-  a coeffients are packed into the array rho_coeff to eliminate zeros
-  rho_coeff(l,((k+mod(n+1,2))/2) = a(l,k)
-------------------------------------------------------------------------- */
-
-void PPPM::compute_rho_coeff()
-{
-  int j,k,l,m;
-  FFT_SCALAR s;
-
-  FFT_SCALAR **a;
-  memory->create2d_offset(a,order,-order,order,"pppm:a");
-
-  for (k = -order; k <= order; k++)
-    for (l = 0; l < order; l++)
-      a[l][k] = 0.0;
-
-  a[0][0] = 1.0;
-  for (j = 1; j < order; j++) {
-    for (k = -j; k <= j; k += 2) {
-      s = 0.0;
-      for (l = 0; l < j; l++) {
-        a[l+1][k] = (a[l][k+1]-a[l][k-1]) / (l+1);
-#ifdef FFT_SINGLE
-        s += powf(0.5,(float) l+1) *
-          (a[l][k-1] + powf(-1.0,(float) l) * a[l][k+1]) / (l+1);
-#else
-        s += pow(0.5,(double) l+1) *
-          (a[l][k-1] + pow(-1.0,(double) l) * a[l][k+1]) / (l+1);
-#endif
-      }
-      a[0][k] = s;
-    }
-  }
-
-  m = (1-order)/2;
-  for (k = -(order-1); k < order; k += 2) {
-    for (l = 0; l < order; l++)
-      rho_coeff[l][m] = a[l][k];
-    for (l = 1; l < order; l++)
-      drho_coeff[l-1][m] = l*a[l][k];
-    m++;
-  }
-
-  memory->destroy2d_offset(a,-order);
-}
-
-/* ----------------------------------------------------------------------
-   Slab-geometry correction term to dampen inter-slab interactions between
-   periodically repeating slabs.  Yields good approximation to 2D Ewald if
-   adequate empty space is left between repeating slabs (J. Chem. Phys.
-   111, 3155).  Slabs defined here to be parallel to the xy plane.
-------------------------------------------------------------------------- */
-
-void PPPM::slabcorr()
-{
-  // compute local contribution to global dipole moment
-
-  double *q = atom->q;
-  double **x = atom->x;
-  int nlocal = atom->nlocal;
-
-  double dipole = 0.0;
-  for (int i = 0; i < nlocal; i++) dipole += q[i]*x[i][2];
-
-  // sum local contributions to get global dipole moment
-
-  double dipole_all;
-  MPI_Allreduce(&dipole,&dipole_all,1,MPI_DOUBLE,MPI_SUM,world);
-
-  // compute corrections
-
-  const double e_slabcorr = MY_2PI*dipole_all*dipole_all/volume;
-  const double qscale = force->qqrd2e * scale;
-
-  if (eflag_global) energy += qscale * e_slabcorr;
-
-  // per-atom energy
-
-  if (eflag_atom) {
-    double efact = MY_2PI*dipole_all/volume;
-    for (int i = 0; i < nlocal; i++) eatom[i] += qscale * q[i]*x[i][2]*efact;
-  }
-
-  // add on force corrections
-
-  double ffact = -4.0*MY_PI*dipole_all/volume;
-  double **f = atom->f;
-
-  for (int i = 0; i < nlocal; i++) f[i][2] += qscale * q[i]*ffact;
-}
-
-/* ----------------------------------------------------------------------
-   perform and time the 1d FFTs required for N timesteps
-------------------------------------------------------------------------- */
-
-int PPPM::timing_1d(int n, double &time1d)
-{
-  double time1,time2;
-
-  for (int i = 0; i < 2*nfft_both; i++) work1[i] = ZEROF;
-
-  MPI_Barrier(world);
-  time1 = MPI_Wtime();
-
-  for (int i = 0; i < n; i++) {
-    fft1->timing1d(work1,nfft_both,1);
-    fft2->timing1d(work1,nfft_both,-1);
-    if (differentiation_flag != 1) {
-      fft2->timing1d(work1,nfft_both,-1);
-      fft2->timing1d(work1,nfft_both,-1);
-    }
-  }
-
-  MPI_Barrier(world);
-  time2 = MPI_Wtime();
-  time1d = time2 - time1;
-
-  if (differentiation_flag) return 2;
-  return 4;
-}
-
-/* ----------------------------------------------------------------------
-   perform and time the 3d FFTs required for N timesteps
-------------------------------------------------------------------------- */
-
-int PPPM::timing_3d(int n, double &time3d)
-{
-  double time1,time2;
-
-  for (int i = 0; i < 2*nfft_both; i++) work1[i] = ZEROF;
-
-  MPI_Barrier(world);
-  time1 = MPI_Wtime();
-
-  for (int i = 0; i < n; i++) {
-    fft1->compute(work1,work1,1);
-    fft2->compute(work1,work1,-1);
-    if (differentiation_flag != 1) {
-      fft2->compute(work1,work1,-1);
-      fft2->compute(work1,work1,-1);
-    }
-  }
-
-  MPI_Barrier(world);
-  time2 = MPI_Wtime();
-  time3d = time2 - time1;
-
-  if (differentiation_flag) return 2;
-  return 4;
-}
-
-/* ----------------------------------------------------------------------
-   memory usage of local arrays
-------------------------------------------------------------------------- */
-
-double PPPM::memory_usage()
-{
-  double bytes = nmax*3 * sizeof(double);
-  int nbrick = (nxhi_out-nxlo_out+1) * (nyhi_out-nylo_out+1) *
-    (nzhi_out-nzlo_out+1);
-  if (differentiation_flag == 1) {
-    bytes += 2 * nbrick * sizeof(FFT_SCALAR);
-  } else {
-    bytes += 4 * nbrick * sizeof(FFT_SCALAR);
-  }
-  if (triclinic) bytes += 3 * nfft_both * sizeof(double);
-  bytes += 6 * nfft_both * sizeof(double);
-  bytes += nfft_both * sizeof(double);
-  bytes += nfft_both*5 * sizeof(FFT_SCALAR);
-
-  if (peratom_allocate_flag)
-    bytes += 6 * nbrick * sizeof(FFT_SCALAR);
-
-  if (group_allocate_flag) {
-    bytes += 2 * nbrick * sizeof(FFT_SCALAR);
-    bytes += 2 * nfft_both * sizeof(FFT_SCALAR);;
-  }
-
-  bytes += cg->memory_usage();
-
-  return bytes;
-}
-
-/* ----------------------------------------------------------------------
-   group-group interactions
- ------------------------------------------------------------------------- */
-
-/* ----------------------------------------------------------------------
-   compute the PPPM total long-range force and energy for groups A and B
- ------------------------------------------------------------------------- */
-
-void PPPM::compute_group_group(int groupbit_A, int groupbit_B, int BA_flag)
-{
-  if (slabflag)
-    error->all(FLERR,"Cannot (yet) use K-space slab "
-               "correction with compute group/group");
-
-  if (differentiation_flag)
-    error->all(FLERR,"Cannot (yet) use 'kspace_modify "
-               "diff ad' with compute group/group");
-
-  if (!group_allocate_flag) allocate_groups();
-
-  // convert atoms from box to lamda coords
-
-  if (triclinic == 0) boxlo = domain->boxlo;
-  else {
-    boxlo = domain->boxlo_lamda;
-    domain->x2lamda(atom->nlocal);
-  }
-
-  e2group = 0; //energy
-  f2group[0] = 0; //force in x-direction
-  f2group[1] = 0; //force in y-direction
-  f2group[2] = 0; //force in z-direction
-
-  // map my particle charge onto my local 3d density grid
-
-  make_rho_groups(groupbit_A,groupbit_B,BA_flag);
-
-  // all procs communicate density values from their ghost cells
-  //   to fully sum contribution in their 3d bricks
-  // remap from 3d decomposition to FFT decomposition
-
-  // temporarily store and switch pointers so we can
-  //  use brick2fft() for groups A and B (without
-  //  writing an additional function)
-
-  FFT_SCALAR ***density_brick_real = density_brick;
-  FFT_SCALAR *density_fft_real = density_fft;
-
-  // group A
-
-  density_brick = density_A_brick;
-  density_fft = density_A_fft;
-
-  cg->reverse_comm(this,REVERSE_RHO);
-  brick2fft();
-
-  // group B
-
-  density_brick = density_B_brick;
-  density_fft = density_B_fft;
-
-  cg->reverse_comm(this,REVERSE_RHO);
-  brick2fft();
-
-  // switch back pointers
-
-  density_brick = density_brick_real;
-  density_fft = density_fft_real;
-
-  // compute potential gradient on my FFT grid and
-  //   portion of group-group energy/force on this proc's FFT grid
-
-  poisson_groups(BA_flag);
-
-  const double qscale = force->qqrd2e * scale;
-
-  // total group A <--> group B energy
-  // self and boundary correction terms are in compute_group_group.cpp
-
-  double e2group_all;
-  MPI_Allreduce(&e2group,&e2group_all,1,MPI_DOUBLE,MPI_SUM,world);
-  e2group = e2group_all;
-
-  e2group *= qscale*0.5*volume;
-
-  // total group A <--> group B force
-
-  double f2group_all[3];
-  MPI_Allreduce(f2group,f2group_all,3,MPI_DOUBLE,MPI_SUM,world);
-
-  for (int i = 0; i < 3; i++) f2group[i] = qscale*volume*f2group_all[i];
-
-  // convert atoms back from lamda to box coords
-
-  if (triclinic) domain->lamda2x(atom->nlocal);
-}
-
-/* ----------------------------------------------------------------------
- allocate group-group memory that depends on # of K-vectors and order
- ------------------------------------------------------------------------- */
-
-void PPPM::allocate_groups()
-{
-  group_allocate_flag = 1;
-
-  memory->create3d_offset(density_A_brick,nzlo_out,nzhi_out,nylo_out,nyhi_out,
-                          nxlo_out,nxhi_out,"pppm:density_A_brick");
-  memory->create3d_offset(density_B_brick,nzlo_out,nzhi_out,nylo_out,nyhi_out,
-                          nxlo_out,nxhi_out,"pppm:density_B_brick");
-  memory->create(density_A_fft,nfft_both,"pppm:density_A_fft");
-  memory->create(density_B_fft,nfft_both,"pppm:density_B_fft");
-}
-
-/* ----------------------------------------------------------------------
- deallocate group-group memory that depends on # of K-vectors and order
- ------------------------------------------------------------------------- */
-
-void PPPM::deallocate_groups()
-{
-  group_allocate_flag = 0;
-
-  memory->destroy3d_offset(density_A_brick,nzlo_out,nylo_out,nxlo_out);
-  memory->destroy3d_offset(density_B_brick,nzlo_out,nylo_out,nxlo_out);
-  memory->destroy(density_A_fft);
-  memory->destroy(density_B_fft);
-}
-
-/* ----------------------------------------------------------------------
- create discretized "density" on section of global grid due to my particles
- density(x,y,z) = charge "density" at grid points of my 3d brick
- (nxlo:nxhi,nylo:nyhi,nzlo:nzhi) is extent of my brick (including ghosts)
- in global grid for group-group interactions
- ------------------------------------------------------------------------- */
-
-void PPPM::make_rho_groups(int groupbit_A, int groupbit_B, int BA_flag)
-{
-  int l,m,n,nx,ny,nz,mx,my,mz;
-  FFT_SCALAR dx,dy,dz,x0,y0,z0;
-
-  // clear 3d density arrays
-
-  memset(&(density_A_brick[nzlo_out][nylo_out][nxlo_out]),0,
-         ngrid*sizeof(FFT_SCALAR));
-
-  memset(&(density_B_brick[nzlo_out][nylo_out][nxlo_out]),0,
-         ngrid*sizeof(FFT_SCALAR));
-
-  // loop over my charges, add their contribution to nearby grid points
-  // (nx,ny,nz) = global coords of grid pt to "lower left" of charge
-  // (dx,dy,dz) = distance to "lower left" grid pt
-  // (mx,my,mz) = global coords of moving stencil pt
-
-  double *q = atom->q;
-  double **x = atom->x;
-  int nlocal = atom->nlocal;
-  int *mask = atom->mask;
-
-  for (int i = 0; i < nlocal; i++) {
-
-    if ((mask[i] & groupbit_A) && (mask[i] & groupbit_B))
-      if (BA_flag) continue;
-
-    if ((mask[i] & groupbit_A) || (mask[i] & groupbit_B)) {
-
-      nx = part2grid[i][0];
-      ny = part2grid[i][1];
-      nz = part2grid[i][2];
-      dx = nx+shiftone - (x[i][0]-boxlo[0])*delxinv;
-      dy = ny+shiftone - (x[i][1]-boxlo[1])*delyinv;
-      dz = nz+shiftone - (x[i][2]-boxlo[2])*delzinv;
-
-      compute_rho1d(dx,dy,dz);
-
-      z0 = delvolinv * q[i];
-      for (n = nlower; n <= nupper; n++) {
-        mz = n+nz;
-        y0 = z0*rho1d[2][n];
-        for (m = nlower; m <= nupper; m++) {
-          my = m+ny;
-          x0 = y0*rho1d[1][m];
-          for (l = nlower; l <= nupper; l++) {
-            mx = l+nx;
-
-            // group A
-
-            if (mask[i] & groupbit_A)
-              density_A_brick[mz][my][mx] += x0*rho1d[0][l];
-
-            // group B
-
-            if (mask[i] & groupbit_B)
-              density_B_brick[mz][my][mx] += x0*rho1d[0][l];
-          }
-        }
-      }
-    }
-  }
-}
-
-/* ----------------------------------------------------------------------
-   FFT-based Poisson solver for group-group interactions
- ------------------------------------------------------------------------- */
-
-void PPPM::poisson_groups(int BA_flag)
-{
-  int i,j,k,n;
-
-  // reuse memory (already declared)
-
-  FFT_SCALAR *work_A = work1;
-  FFT_SCALAR *work_B = work2;
-
-  // transform charge density (r -> k)
-
-  // group A
-
-  n = 0;
-  for (i = 0; i < nfft; i++) {
-    work_A[n++] = density_A_fft[i];
-    work_A[n++] = ZEROF;
-  }
-
-  fft1->compute(work_A,work_A,1);
-
-  // group B
-
-  n = 0;
-  for (i = 0; i < nfft; i++) {
-    work_B[n++] = density_B_fft[i];
-    work_B[n++] = ZEROF;
-  }
-
-  fft1->compute(work_B,work_B,1);
-
-  // group-group energy and force contribution,
-  //  keep everything in reciprocal space so
-  //  no inverse FFTs needed
-
-  double scaleinv = 1.0/(nx_pppm*ny_pppm*nz_pppm);
-  double s2 = scaleinv*scaleinv;
-
-  // energy
-
-  n = 0;
-  for (i = 0; i < nfft; i++) {
-    e2group += s2 * greensfn[i] *
-      (work_A[n]*work_B[n] + work_A[n+1]*work_B[n+1]);
-    n += 2;
-  }
-
-  if (BA_flag) return;
-
-
-  // multiply by Green's function and s2
-  //  (only for work_A so it is not squared below)
-
-  n = 0;
-  for (i = 0; i < nfft; i++) {
-    work_A[n++] *= s2 * greensfn[i];
-    work_A[n++] *= s2 * greensfn[i];
-  }
-
-  // triclinic system
-  
-  if (triclinic) {
-    poisson_groups_triclinic();
-    return;
-  }
-
-  double partial_group;
-
-  // force, x direction
-
-  n = 0;
-  for (k = nzlo_fft; k <= nzhi_fft; k++)
-    for (j = nylo_fft; j <= nyhi_fft; j++)
-      for (i = nxlo_fft; i <= nxhi_fft; i++) {
-        partial_group = work_A[n+1]*work_B[n] - work_A[n]*work_B[n+1];
-        f2group[0] += fkx[i] * partial_group;
-        n += 2;
-      }
-
-  // force, y direction
-
-  n = 0;
-  for (k = nzlo_fft; k <= nzhi_fft; k++)
-    for (j = nylo_fft; j <= nyhi_fft; j++)
-      for (i = nxlo_fft; i <= nxhi_fft; i++) {
-        partial_group = work_A[n+1]*work_B[n] - work_A[n]*work_B[n+1];
-        f2group[1] += fky[j] * partial_group;
-        n += 2;
-      }
-
-  // force, z direction
-
-  n = 0;
-  for (k = nzlo_fft; k <= nzhi_fft; k++)
-    for (j = nylo_fft; j <= nyhi_fft; j++)
-      for (i = nxlo_fft; i <= nxhi_fft; i++) {
-        partial_group = work_A[n+1]*work_B[n] - work_A[n]*work_B[n+1];
-        f2group[2] += fkz[k] * partial_group;
-        n += 2;
-      }
-}
-
-/* ----------------------------------------------------------------------
-   FFT-based Poisson solver for group-group interactions
-   for a triclinic system
- ------------------------------------------------------------------------- */
-
-void PPPM::poisson_groups_triclinic()
-{
-  int i,j,k,n;
-
-  // reuse memory (already declared)
-
-  FFT_SCALAR *work_A = work1;
-  FFT_SCALAR *work_B = work2;
-
-  double partial_group;
-
-  // force, x direction
-
-  n = 0;
-  for (i = 0; i < nfft; i++) {
-    partial_group = work_A[n+1]*work_B[n] - work_A[n]*work_B[n+1];
-    f2group[0] += fkx[i] * partial_group;
-    n += 2;
-  }
-
-  // force, y direction
-
-  n = 0;
-  for (i = 0; i < nfft; i++) {
-    partial_group = work_A[n+1]*work_B[n] - work_A[n]*work_B[n+1];
-    f2group[1] += fky[i] * partial_group;
-    n += 2;
-  }
-
-  // force, z direction
-
-  n = 0;
-  for (i = 0; i < nfft; i++) {
-    partial_group = work_A[n+1]*work_B[n] - work_A[n]*work_B[n+1];
-    f2group[2] += fkz[i] * partial_group;
-    n += 2;
-  }
-}
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing authors: Roy Pollock (LLNL), Paul Crozier (SNL)
+     per-atom energy/virial & group/group energy/force added by Stan Moore (BYU)
+     analytic diff (2 FFT) option added by Rolf Isele-Holder (Aachen University)
+     triclinic added by Stan Moore (SNL)
+------------------------------------------------------------------------- */
+
+#include "lmptype.h"
+#include "mpi.h"
+#include "string.h"
+#include "stdio.h"
+#include "stdlib.h"
+#include "math.h"
+#include "pppm.h"
+#include "atom.h"
+#include "comm.h"
+#include "commgrid.h"
+#include "neighbor.h"
+#include "force.h"
+#include "pair.h"
+#include "bond.h"
+#include "angle.h"
+#include "domain.h"
+#include "fft3d_wrap.h"
+#include "remap_wrap.h"
+#include "memory.h"
+#include "error.h"
+
+#include "math_const.h"
+#include "math_special.h"
+
+using namespace LAMMPS_NS;
+using namespace MathConst;
+using namespace MathSpecial;
+
+#define MAXORDER 7
+#define OFFSET 16384
+#define SMALL 0.00001
+#define LARGE 10000.0
+#define EPS_HOC 1.0e-7
+
+enum{REVERSE_RHO};
+enum{FORWARD_IK,FORWARD_AD,FORWARD_IK_PERATOM,FORWARD_AD_PERATOM};
+
+#ifdef FFT_SINGLE
+#define ZEROF 0.0f
+#define ONEF  1.0f
+#else
+#define ZEROF 0.0
+#define ONEF  1.0
+#endif
+
+/* ---------------------------------------------------------------------- */
+
+PPPM::PPPM(LAMMPS *lmp, int narg, char **arg) : KSpace(lmp, narg, arg)
+{
+  if (narg < 1) error->all(FLERR,"Illegal kspace_style pppm command");
+ 
+  pppmflag = 1;
+  group_group_enable = 1;
+
+  accuracy_relative = atof(arg[0]);
+
+  nfactors = 3;
+  factors = new int[nfactors];
+  factors[0] = 2;
+  factors[1] = 3;
+  factors[2] = 5;
+
+  MPI_Comm_rank(world,&me);
+  MPI_Comm_size(world,&nprocs);
+
+  density_brick = vdx_brick = vdy_brick = vdz_brick = NULL;
+  density_fft = NULL;
+  u_brick = NULL;
+  v0_brick = v1_brick = v2_brick = v3_brick = v4_brick = v5_brick = NULL;
+  greensfn = NULL;
+  work1 = work2 = NULL;
+  vg = NULL;
+  fkx = fky = fkz = NULL;
+
+  sf_precoeff1 = sf_precoeff2 = sf_precoeff3 = 
+    sf_precoeff4 = sf_precoeff5 = sf_precoeff6 = NULL;
+
+  density_A_brick = density_B_brick = NULL;
+  density_A_fft = density_B_fft = NULL;
+
+  gf_b = NULL;
+  rho1d = rho_coeff = drho1d = drho_coeff = NULL;
+
+  fft1 = fft2 = NULL;
+  remap = NULL;
+  cg = NULL;
+  cg_peratom = NULL;
+
+  nmax = 0;
+  part2grid = NULL;
+
+  peratom_allocate_flag = 0;
+  group_allocate_flag = 0;
+
+  // define acons coefficients for estimation of kspace errors
+  // see JCP 109, pg 7698 for derivation of coefficients
+  // higher order coefficients may be computed if needed
+
+  memory->create(acons,8,7,"pppm:acons");
+  acons[1][0] = 2.0 / 3.0;
+  acons[2][0] = 1.0 / 50.0;
+  acons[2][1] = 5.0 / 294.0;
+  acons[3][0] = 1.0 / 588.0;
+  acons[3][1] = 7.0 / 1440.0;
+  acons[3][2] = 21.0 / 3872.0;
+  acons[4][0] = 1.0 / 4320.0;
+  acons[4][1] = 3.0 / 1936.0;
+  acons[4][2] = 7601.0 / 2271360.0;
+  acons[4][3] = 143.0 / 28800.0;
+  acons[5][0] = 1.0 / 23232.0;
+  acons[5][1] = 7601.0 / 13628160.0;
+  acons[5][2] = 143.0 / 69120.0;
+  acons[5][3] = 517231.0 / 106536960.0;
+  acons[5][4] = 106640677.0 / 11737571328.0;
+  acons[6][0] = 691.0 / 68140800.0;
+  acons[6][1] = 13.0 / 57600.0;
+  acons[6][2] = 47021.0 / 35512320.0;
+  acons[6][3] = 9694607.0 / 2095994880.0;
+  acons[6][4] = 733191589.0 / 59609088000.0;
+  acons[6][5] = 326190917.0 / 11700633600.0;
+  acons[7][0] = 1.0 / 345600.0;
+  acons[7][1] = 3617.0 / 35512320.0;
+  acons[7][2] = 745739.0 / 838397952.0;
+  acons[7][3] = 56399353.0 / 12773376000.0;
+  acons[7][4] = 25091609.0 / 1560084480.0;
+  acons[7][5] = 1755948832039.0 / 36229939200000.0;
+  acons[7][6] = 4887769399.0 / 37838389248.0;
+}
+
+/* ----------------------------------------------------------------------
+   free all memory
+------------------------------------------------------------------------- */
+
+PPPM::~PPPM()
+{
+  delete [] factors;
+  deallocate();
+  if (peratom_allocate_flag) deallocate_peratom();
+  if (group_allocate_flag) deallocate_groups();
+  memory->destroy(part2grid);
+  memory->destroy(acons);
+}
+
+/* ----------------------------------------------------------------------
+   called once before run
+------------------------------------------------------------------------- */
+
+void PPPM::init()
+{
+  if (me == 0) {
+    if (screen) fprintf(screen,"PPPM initialization ...\n");
+    if (logfile) fprintf(logfile,"PPPM initialization ...\n");
+  }
+
+  // error check
+
+  triclinic_check();
+  if (domain->triclinic && differentiation_flag == 1)
+    error->all(FLERR,"Cannot (yet) use PPPM with triclinic box "
+               "and kspace_modify diff a'");
+  if (domain->triclinic && slabflag)
+    error->all(FLERR,"Cannot (yet) use PPPM with triclinic box and "
+               "slab correction");
+  if (domain->dimension == 2) error->all(FLERR,
+                                         "Cannot use PPPM with 2d simulation");
+
+  if (!atom->q_flag) error->all(FLERR,"Kspace style requires atom attribute q");
+
+  if (slabflag == 0 && domain->nonperiodic > 0)
+    error->all(FLERR,"Cannot use nonperiodic boundaries with PPPM");
+  if (slabflag) {
+    if (domain->xperiodic != 1 || domain->yperiodic != 1 ||
+        domain->boundary[2][0] != 1 || domain->boundary[2][1] != 1)
+      error->all(FLERR,"Incorrect boundaries with slab PPPM");
+  }
+
+  if (order < 2 || order > MAXORDER) {
+    char str[128];
+    sprintf(str,"PPPM order cannot be < 2 or > than %d",MAXORDER);
+    error->all(FLERR,str);
+  }
+
+  // extract short-range Coulombic cutoff from pair style
+
+  triclinic = domain->triclinic;
+  scale = 1.0;
+
+  pair_check();
+
+  int itmp = 0;
+  double *p_cutoff = (double *) force->pair->extract("cut_coul",itmp);
+  if (p_cutoff == NULL)
+    error->all(FLERR,"KSpace style is incompatible with Pair style");
+  cutoff = *p_cutoff;
+
+  // if kspace is TIP4P, extract TIP4P params from pair style
+  // bond/angle are not yet init(), so insure equilibrium request is valid
+
+  qdist = 0.0;
+
+  if (tip4pflag) {
+    double *p_qdist = (double *) force->pair->extract("qdist",itmp);
+    int *p_typeO = (int *) force->pair->extract("typeO",itmp);
+    int *p_typeH = (int *) force->pair->extract("typeH",itmp);
+    int *p_typeA = (int *) force->pair->extract("typeA",itmp);
+    int *p_typeB = (int *) force->pair->extract("typeB",itmp);
+    if (!p_qdist || !p_typeO || !p_typeH || !p_typeA || !p_typeB)
+      error->all(FLERR,"KSpace style is incompatible with Pair style");
+    qdist = *p_qdist;
+    typeO = *p_typeO;
+    typeH = *p_typeH;
+    int typeA = *p_typeA;
+    int typeB = *p_typeB;
+
+    if (force->angle == NULL || force->bond == NULL)
+      error->all(FLERR,"Bond and angle potentials must be defined for TIP4P");
+    if (typeA < 1 || typeA > atom->nangletypes ||
+        force->angle->setflag[typeA] == 0)
+      error->all(FLERR,"Bad TIP4P angle type for PPPM/TIP4P");
+    if (typeB < 1 || typeB > atom->nbondtypes ||
+        force->bond->setflag[typeB] == 0)
+      error->all(FLERR,"Bad TIP4P bond type for PPPM/TIP4P");
+    double theta = force->angle->equilibrium_angle(typeA);
+    double blen = force->bond->equilibrium_distance(typeB);
+    alpha = qdist / (cos(0.5*theta) * blen);
+    if (domain->triclinic)
+      error->all(FLERR,"Cannot (yet) use PPPM with triclinic box and TIP4P");
+  }
+
+  // compute qsum & qsqsum and warn if not charge-neutral
+
+  qsum = qsqsum = 0.0;
+  for (int i = 0; i < atom->nlocal; i++) {
+    qsum += atom->q[i];
+    qsqsum += atom->q[i]*atom->q[i];
+  }
+
+  double tmp;
+  MPI_Allreduce(&qsum,&tmp,1,MPI_DOUBLE,MPI_SUM,world);
+  qsum = tmp;
+  MPI_Allreduce(&qsqsum,&tmp,1,MPI_DOUBLE,MPI_SUM,world);
+  qsqsum = tmp;
+  q2 = qsqsum * force->qqrd2e / force->dielectric;
+
+  if (qsqsum == 0.0)
+    error->all(FLERR,"Cannot use kspace solver on system with no charge");
+  if (fabs(qsum) > SMALL && me == 0) {
+    char str[128];
+    sprintf(str,"System is not charge neutral, net charge = %g",qsum);
+    error->warning(FLERR,str);
+  }
+
+  // set accuracy (force units) from accuracy_relative or accuracy_absolute
+
+  if (accuracy_absolute >= 0.0) accuracy = accuracy_absolute;
+  else accuracy = accuracy_relative * two_charge_force;
+
+  // free all arrays previously allocated
+
+  deallocate();
+  if (peratom_allocate_flag) deallocate_peratom();
+  if (group_allocate_flag) deallocate_groups();
+
+  // setup FFT grid resolution and g_ewald
+  // normally one iteration thru while loop is all that is required
+  // if grid stencil does not extend beyond neighbor proc
+  //   or overlap is allowed, then done
+  // else reduce order and try again
+
+  int (*procneigh)[2] = comm->procneigh;
+
+  CommGrid *cgtmp = NULL;
+  int iteration = 0;
+
+  while (order >= minorder) {
+    if (iteration && me == 0)
+      error->warning(FLERR,"Reducing PPPM order b/c stencil extends "
+                     "beyond nearest neighbor processor");
+
+    if (stagger_flag && !differentiation_flag) compute_gf_denom();
+    set_grid_global();
+    set_grid_local();
+    if (overlap_allowed) break;
+
+    cgtmp = new CommGrid(lmp,world,1,1,
+                         nxlo_in,nxhi_in,nylo_in,nyhi_in,nzlo_in,nzhi_in,
+                         nxlo_out,nxhi_out,nylo_out,nyhi_out,nzlo_out,nzhi_out,
+                         procneigh[0][0],procneigh[0][1],procneigh[1][0],
+                         procneigh[1][1],procneigh[2][0],procneigh[2][1]);
+    cgtmp->ghost_notify();
+    if (!cgtmp->ghost_overlap()) break;
+    delete cgtmp;
+
+    order--;
+    iteration++;
+  }
+  
+  if (order < minorder) error->all(FLERR,"PPPM order < minimum allowed order");
+  if (!overlap_allowed && cgtmp->ghost_overlap())
+    error->all(FLERR,"PPPM grid stencil extends "
+               "beyond nearest neighbor processor");
+  if (cgtmp) delete cgtmp;
+
+  // adjust g_ewald
+
+  if (!gewaldflag) adjust_gewald();
+
+  // calculate the final accuracy
+
+  double estimated_accuracy = final_accuracy();
+
+  // print stats
+
+  int ngrid_max,nfft_both_max;
+  MPI_Allreduce(&ngrid,&ngrid_max,1,MPI_INT,MPI_MAX,world);
+  MPI_Allreduce(&nfft_both,&nfft_both_max,1,MPI_INT,MPI_MAX,world);
+
+  if (me == 0) {
+
+#ifdef FFT_SINGLE
+    const char fft_prec[] = "single";
+#else
+    const char fft_prec[] = "double";
+#endif
+
+    if (screen) {
+      fprintf(screen,"  G vector (1/distance)= %g\n",g_ewald);
+      fprintf(screen,"  grid = %d %d %d\n",nx_pppm,ny_pppm,nz_pppm);
+      fprintf(screen,"  stencil order = %d\n",order);
+      fprintf(screen,"  estimated absolute RMS force accuracy = %g\n",
+              estimated_accuracy);
+      fprintf(screen,"  estimated relative force accuracy = %g\n",
+              estimated_accuracy/two_charge_force);
+      fprintf(screen,"  using %s precision FFTs\n",fft_prec);
+      fprintf(screen,"  3d grid and FFT values/proc = %d %d\n",
+              ngrid_max,nfft_both_max);
+    }
+    if (logfile) {
+      fprintf(logfile,"  G vector (1/distance) = %g\n",g_ewald);
+      fprintf(logfile,"  grid = %d %d %d\n",nx_pppm,ny_pppm,nz_pppm);
+      fprintf(logfile,"  stencil order = %d\n",order);
+      fprintf(logfile,"  estimated absolute RMS force accuracy = %g\n",
+              estimated_accuracy);
+      fprintf(logfile,"  estimated relative force accuracy = %g\n",
+              estimated_accuracy/two_charge_force);
+      fprintf(logfile,"  using %s precision FFTs\n",fft_prec);
+      fprintf(logfile,"  3d grid and FFT values/proc = %d %d\n",
+              ngrid_max,nfft_both_max);
+    }
+  }
+
+  // allocate K-space dependent memory
+  // don't invoke allocate peratom() or group(), will be allocated when needed
+
+  allocate();
+  cg->ghost_notify();
+  cg->setup();
+
+  // pre-compute Green's function denomiator expansion
+  // pre-compute 1d charge distribution coefficients
+
+  compute_gf_denom();
+  if (differentiation_flag == 1) compute_sf_precoeff();
+  compute_rho_coeff();
+}
+
+/* ----------------------------------------------------------------------
+   adjust PPPM coeffs, called initially and whenever volume has changed
+------------------------------------------------------------------------- */
+
+void PPPM::setup()
+{
+  if (triclinic) {
+    setup_triclinic();
+    return;
+  }
+
+  int i,j,k,n;
+  double *prd;
+
+  // volume-dependent factors
+  // adjust z dimension for 2d slab PPPM
+  // z dimension for 3d PPPM is zprd since slab_volfactor = 1.0
+
+  if (triclinic == 0) prd = domain->prd;
+  else prd = domain->prd_lamda;
+
+  double xprd = prd[0];
+  double yprd = prd[1];
+  double zprd = prd[2];
+  double zprd_slab = zprd*slab_volfactor;
+  volume = xprd * yprd * zprd_slab;
+
+  delxinv = nx_pppm/xprd;
+  delyinv = ny_pppm/yprd;
+  delzinv = nz_pppm/zprd_slab;
+
+  delvolinv = delxinv*delyinv*delzinv;
+
+  double unitkx = (MY_2PI/xprd);
+  double unitky = (MY_2PI/yprd);
+  double unitkz = (MY_2PI/zprd_slab);
+
+  // fkx,fky,fkz for my FFT grid pts
+
+  double per;
+
+  for (i = nxlo_fft; i <= nxhi_fft; i++) {
+    per = i - nx_pppm*(2*i/nx_pppm);
+    fkx[i] = unitkx*per;
+  }
+
+  for (i = nylo_fft; i <= nyhi_fft; i++) {
+    per = i - ny_pppm*(2*i/ny_pppm);
+    fky[i] = unitky*per;
+  }
+
+  for (i = nzlo_fft; i <= nzhi_fft; i++) {
+    per = i - nz_pppm*(2*i/nz_pppm);
+    fkz[i] = unitkz*per;
+  }
+
+  // virial coefficients
+
+  double sqk,vterm;
+
+  n = 0;
+  for (k = nzlo_fft; k <= nzhi_fft; k++) {
+    for (j = nylo_fft; j <= nyhi_fft; j++) {
+      for (i = nxlo_fft; i <= nxhi_fft; i++) {
+        sqk = fkx[i]*fkx[i] + fky[j]*fky[j] + fkz[k]*fkz[k];
+        if (sqk == 0.0) {
+          vg[n][0] = 0.0;
+          vg[n][1] = 0.0;
+          vg[n][2] = 0.0;
+          vg[n][3] = 0.0;
+          vg[n][4] = 0.0;
+          vg[n][5] = 0.0;
+        } else {
+          vterm = -2.0 * (1.0/sqk + 0.25/(g_ewald*g_ewald));
+          vg[n][0] = 1.0 + vterm*fkx[i]*fkx[i];
+          vg[n][1] = 1.0 + vterm*fky[j]*fky[j];
+          vg[n][2] = 1.0 + vterm*fkz[k]*fkz[k];
+          vg[n][3] = vterm*fkx[i]*fky[j];
+          vg[n][4] = vterm*fkx[i]*fkz[k];
+          vg[n][5] = vterm*fky[j]*fkz[k];
+        }
+        n++;
+      }
+    }
+  }
+
+  if (differentiation_flag == 1) compute_gf_ad();
+  else compute_gf_ik();
+}
+
+/* ----------------------------------------------------------------------
+   adjust PPPM coeffs, called initially and whenever volume has changed
+   for a triclinic system
+------------------------------------------------------------------------- */
+
+void PPPM::setup_triclinic()
+{
+  int i,j,k,n;
+  double *prd;
+
+  // volume-dependent factors
+  // adjust z dimension for 2d slab PPPM
+  // z dimension for 3d PPPM is zprd since slab_volfactor = 1.0
+
+  prd = domain->prd;
+
+  double xprd = prd[0];
+  double yprd = prd[1];
+  double zprd = prd[2];
+  double zprd_slab = zprd*slab_volfactor;
+  volume = xprd * yprd * zprd_slab;
+
+  // use lamda (0-1) coordinates
+
+  delxinv = nx_pppm;
+  delyinv = ny_pppm;
+  delzinv = nz_pppm;
+  delvolinv = delxinv*delyinv*delzinv/volume;
+
+  // fkx,fky,fkz for my FFT grid pts
+
+  double per_i,per_j,per_k;
+
+  n = 0;
+  for (k = nzlo_fft; k <= nzhi_fft; k++) {
+    per_k = k - nz_pppm*(2*k/nz_pppm);
+    for (j = nylo_fft; j <= nyhi_fft; j++) {
+      per_j = j - ny_pppm*(2*j/ny_pppm);
+      for (i = nxlo_fft; i <= nxhi_fft; i++) {
+        per_i = i - nx_pppm*(2*i/nx_pppm);
+
+        double unitk_lamda[3];
+        unitk_lamda[0] = 2.0*MY_PI*per_i;
+        unitk_lamda[1] = 2.0*MY_PI*per_j;
+        unitk_lamda[2] = 2.0*MY_PI*per_k;
+        x2lamdaT(&unitk_lamda[0],&unitk_lamda[0]);
+        fkx[n] = unitk_lamda[0];
+        fky[n] = unitk_lamda[1];
+        fkz[n] = unitk_lamda[2];
+        n++;
+      }
+    }
+  }
+
+  // virial coefficients
+
+  double sqk,vterm;
+
+  for (n = 0; n < nfft; n++) {
+    sqk = fkx[n]*fkx[n] + fky[n]*fky[n] + fkz[n]*fkz[n];
+    if (sqk == 0.0) {
+      vg[n][0] = 0.0;
+      vg[n][1] = 0.0;
+      vg[n][2] = 0.0;
+      vg[n][3] = 0.0;
+      vg[n][4] = 0.0;
+      vg[n][5] = 0.0;
+    } else {
+      vterm = -2.0 * (1.0/sqk + 0.25/(g_ewald*g_ewald));
+      vg[n][0] = 1.0 + vterm*fkx[n]*fkx[n];
+      vg[n][1] = 1.0 + vterm*fky[n]*fky[n];
+      vg[n][2] = 1.0 + vterm*fkz[n]*fkz[n];
+      vg[n][3] = vterm*fkx[n]*fky[n];
+      vg[n][4] = vterm*fkx[n]*fkz[n];
+      vg[n][5] = vterm*fky[n]*fkz[n];
+    }
+  }
+
+  compute_gf_ik_triclinic();
+}
+
+/* ----------------------------------------------------------------------
+   reset local grid arrays and communication stencils
+   called by fix balance b/c it changed sizes of processor sub-domains
+------------------------------------------------------------------------- */
+
+void PPPM::setup_grid()
+{
+  // free all arrays previously allocated
+
+  deallocate();
+  if (peratom_allocate_flag) deallocate_peratom();
+  if (group_allocate_flag) deallocate_groups();
+
+  // reset portion of global grid that each proc owns
+
+  set_grid_local();
+
+  // reallocate K-space dependent memory
+  // check if grid communication is now overlapping if not allowed
+  // don't invoke allocate peratom() or group(), will be allocated when needed
+
+  allocate();
+
+  cg->ghost_notify();
+  if (overlap_allowed == 0 && cg->ghost_overlap())
+    error->all(FLERR,"PPPM grid stencil extends "
+               "beyond nearest neighbor processor");
+  cg->setup();
+
+  // pre-compute Green's function denomiator expansion
+  // pre-compute 1d charge distribution coefficients
+
+  compute_gf_denom();
+  if (differentiation_flag == 1) compute_sf_precoeff();
+  compute_rho_coeff();
+
+  // pre-compute volume-dependent coeffs
+
+  setup();
+}
+
+/* ----------------------------------------------------------------------
+   compute the PPPM long-range force, energy, virial
+------------------------------------------------------------------------- */
+
+void PPPM::compute(int eflag, int vflag)
+{
+  int i,j;
+
+  // set energy/virial flags
+  // invoke allocate_peratom() if needed for first time
+
+  if (eflag || vflag) ev_setup(eflag,vflag);
+  else evflag = evflag_atom = eflag_global = vflag_global =
+         eflag_atom = vflag_atom = 0;
+
+  if (evflag_atom && !peratom_allocate_flag) {
+    allocate_peratom();
+    cg_peratom->ghost_notify();
+    cg_peratom->setup();
+  }
+
+  // convert atoms from box to lamda coords
+
+  if (triclinic == 0) boxlo = domain->boxlo;
+  else {
+    boxlo = domain->boxlo_lamda;
+    domain->x2lamda(atom->nlocal);
+  }
+
+  // extend size of per-atom arrays if necessary
+
+  if (atom->nlocal > nmax) {
+    memory->destroy(part2grid);
+    nmax = atom->nmax;
+    memory->create(part2grid,nmax,3,"pppm:part2grid");
+  }
+
+  // find grid points for all my particles
+  // map my particle charge onto my local 3d density grid
+
+  particle_map();
+  make_rho();
+
+  // all procs communicate density values from their ghost cells
+  //   to fully sum contribution in their 3d bricks
+  // remap from 3d decomposition to FFT decomposition
+
+  cg->reverse_comm(this,REVERSE_RHO);
+  brick2fft();
+
+  // compute potential gradient on my FFT grid and
+  //   portion of e_long on this proc's FFT grid
+  // return gradients (electric fields) in 3d brick decomposition
+  // also performs per-atom calculations via poisson_peratom()
+
+  poisson();
+
+  // all procs communicate E-field values
+  // to fill ghost cells surrounding their 3d bricks
+
+  if (differentiation_flag == 1) cg->forward_comm(this,FORWARD_AD);
+  else cg->forward_comm(this,FORWARD_IK);
+
+  // extra per-atom energy/virial communication
+
+  if (evflag_atom) {
+    if (differentiation_flag == 1 && vflag_atom) 
+      cg_peratom->forward_comm(this,FORWARD_AD_PERATOM);
+    else if (differentiation_flag == 0)
+      cg_peratom->forward_comm(this,FORWARD_IK_PERATOM);
+  }
+
+  // calculate the force on my particles
+
+  fieldforce();
+
+  // extra per-atom energy/virial communication
+
+  if (evflag_atom) fieldforce_peratom();
+
+  // sum global energy across procs and add in volume-dependent term
+
+  const double qscale = force->qqrd2e * scale;
+
+  if (eflag_global) {
+    double energy_all;
+    MPI_Allreduce(&energy,&energy_all,1,MPI_DOUBLE,MPI_SUM,world);
+    energy = energy_all;
+
+    energy *= 0.5*volume;
+    energy -= g_ewald*qsqsum/MY_PIS +
+      MY_PI2*qsum*qsum / (g_ewald*g_ewald*volume);
+    energy *= qscale;
+  }
+
+  // sum global virial across procs
+
+  if (vflag_global) {
+    double virial_all[6];
+    MPI_Allreduce(virial,virial_all,6,MPI_DOUBLE,MPI_SUM,world);
+    for (i = 0; i < 6; i++) virial[i] = 0.5*qscale*volume*virial_all[i];
+  }
+
+  // per-atom energy/virial
+  // energy includes self-energy correction
+  // notal accounts for TIP4P tallying eatom/vatom for ghost atoms
+
+  if (evflag_atom) {
+    double *q = atom->q;
+    int nlocal = atom->nlocal;
+    int ntotal = nlocal;
+    if (tip4pflag) ntotal += atom->nghost;
+
+    if (eflag_atom) {
+      for (i = 0; i < nlocal; i++) {
+        eatom[i] *= 0.5;
+        eatom[i] -= g_ewald*q[i]*q[i]/MY_PIS + MY_PI2*q[i]*qsum /
+          (g_ewald*g_ewald*volume);
+        eatom[i] *= qscale;
+      }
+      for (i = nlocal; i < ntotal; i++) eatom[i] *= 0.5*qscale;
+    }
+
+    if (vflag_atom) {
+      for (i = 0; i < ntotal; i++)
+        for (j = 0; j < 6; j++) vatom[i][j] *= 0.5*qscale;
+    }
+  }
+
+  // 2d slab correction
+
+  if (slabflag == 1) slabcorr();
+
+  // convert atoms back from lamda to box coords
+
+  if (triclinic) domain->lamda2x(atom->nlocal);
+}
+
+/* ----------------------------------------------------------------------
+   allocate memory that depends on # of K-vectors and order
+------------------------------------------------------------------------- */
+
+void PPPM::allocate()
+{
+  memory->create3d_offset(density_brick,nzlo_out,nzhi_out,nylo_out,nyhi_out,
+                          nxlo_out,nxhi_out,"pppm:density_brick");
+
+  memory->create(density_fft,nfft_both,"pppm:density_fft");
+  memory->create(greensfn,nfft_both,"pppm:greensfn");
+  memory->create(work1,2*nfft_both,"pppm:work1");
+  memory->create(work2,2*nfft_both,"pppm:work2");
+  memory->create(vg,nfft_both,6,"pppm:vg");
+
+  if (triclinic == 0) {
+    memory->create1d_offset(fkx,nxlo_fft,nxhi_fft,"pppm:fkx");
+    memory->create1d_offset(fky,nylo_fft,nyhi_fft,"pppm:fky");
+    memory->create1d_offset(fkz,nzlo_fft,nzhi_fft,"pppm:fkz");
+  } else {
+    memory->create(fkx,nfft_both,"pppm:fkx");
+    memory->create(fky,nfft_both,"pppm:fky");
+    memory->create(fkz,nfft_both,"pppm:fkz");
+  }
+
+  if (differentiation_flag == 1) {
+    memory->create3d_offset(u_brick,nzlo_out,nzhi_out,nylo_out,nyhi_out,
+                          nxlo_out,nxhi_out,"pppm:u_brick");
+
+    memory->create(sf_precoeff1,nfft_both,"pppm:sf_precoeff1");
+    memory->create(sf_precoeff2,nfft_both,"pppm:sf_precoeff2");
+    memory->create(sf_precoeff3,nfft_both,"pppm:sf_precoeff3");
+    memory->create(sf_precoeff4,nfft_both,"pppm:sf_precoeff4");
+    memory->create(sf_precoeff5,nfft_both,"pppm:sf_precoeff5");
+    memory->create(sf_precoeff6,nfft_both,"pppm:sf_precoeff6");
+
+  } else {
+    memory->create3d_offset(vdx_brick,nzlo_out,nzhi_out,nylo_out,nyhi_out,
+                            nxlo_out,nxhi_out,"pppm:vdx_brick");
+    memory->create3d_offset(vdy_brick,nzlo_out,nzhi_out,nylo_out,nyhi_out,
+                            nxlo_out,nxhi_out,"pppm:vdy_brick");
+    memory->create3d_offset(vdz_brick,nzlo_out,nzhi_out,nylo_out,nyhi_out,
+                            nxlo_out,nxhi_out,"pppm:vdz_brick");
+  }
+
+  // summation coeffs
+
+  if (!stagger_flag) memory->create(gf_b,order,"pppm:gf_b");
+  memory->create2d_offset(rho1d,3,-order/2,order/2,"pppm:rho1d");
+  memory->create2d_offset(drho1d,3,-order/2,order/2,"pppm:drho1d");
+  memory->create2d_offset(rho_coeff,order,(1-order)/2,order/2,"pppm:rho_coeff");
+  memory->create2d_offset(drho_coeff,order,(1-order)/2,order/2,
+                          "pppm:drho_coeff");
+
+  // create 2 FFTs and a Remap
+  // 1st FFT keeps data in FFT decompostion
+  // 2nd FFT returns data in 3d brick decomposition
+  // remap takes data from 3d brick to FFT decomposition
+
+  int tmp;
+
+  fft1 = new FFT3d(lmp,world,nx_pppm,ny_pppm,nz_pppm,
+                   nxlo_fft,nxhi_fft,nylo_fft,nyhi_fft,nzlo_fft,nzhi_fft,
+                   nxlo_fft,nxhi_fft,nylo_fft,nyhi_fft,nzlo_fft,nzhi_fft,
+                   0,0,&tmp);
+
+  fft2 = new FFT3d(lmp,world,nx_pppm,ny_pppm,nz_pppm,
+                   nxlo_fft,nxhi_fft,nylo_fft,nyhi_fft,nzlo_fft,nzhi_fft,
+                   nxlo_in,nxhi_in,nylo_in,nyhi_in,nzlo_in,nzhi_in,
+                   0,0,&tmp);
+
+  remap = new Remap(lmp,world,
+                    nxlo_in,nxhi_in,nylo_in,nyhi_in,nzlo_in,nzhi_in,
+                    nxlo_fft,nxhi_fft,nylo_fft,nyhi_fft,nzlo_fft,nzhi_fft,
+                    1,0,0,FFT_PRECISION);
+
+  // create ghost grid object for rho and electric field communication
+
+  int (*procneigh)[2] = comm->procneigh;
+
+  if (differentiation_flag == 1)
+    cg = new CommGrid(lmp,world,1,1,
+                      nxlo_in,nxhi_in,nylo_in,nyhi_in,nzlo_in,nzhi_in,
+                      nxlo_out,nxhi_out,nylo_out,nyhi_out,nzlo_out,nzhi_out,
+                      procneigh[0][0],procneigh[0][1],procneigh[1][0],
+                      procneigh[1][1],procneigh[2][0],procneigh[2][1]);
+  else
+    cg = new CommGrid(lmp,world,3,1,
+                      nxlo_in,nxhi_in,nylo_in,nyhi_in,nzlo_in,nzhi_in,
+                      nxlo_out,nxhi_out,nylo_out,nyhi_out,nzlo_out,nzhi_out,
+                      procneigh[0][0],procneigh[0][1],procneigh[1][0],
+                      procneigh[1][1],procneigh[2][0],procneigh[2][1]);
+}
+
+/* ----------------------------------------------------------------------
+   deallocate memory that depends on # of K-vectors and order
+------------------------------------------------------------------------- */
+
+void PPPM::deallocate()
+{
+  memory->destroy3d_offset(density_brick,nzlo_out,nylo_out,nxlo_out);
+
+  if (differentiation_flag == 1) {
+    memory->destroy3d_offset(u_brick,nzlo_out,nylo_out,nxlo_out);
+    memory->destroy(sf_precoeff1);
+    memory->destroy(sf_precoeff2);
+    memory->destroy(sf_precoeff3);
+    memory->destroy(sf_precoeff4);
+    memory->destroy(sf_precoeff5);
+    memory->destroy(sf_precoeff6);
+  } else {
+    memory->destroy3d_offset(vdx_brick,nzlo_out,nylo_out,nxlo_out);
+    memory->destroy3d_offset(vdy_brick,nzlo_out,nylo_out,nxlo_out);
+    memory->destroy3d_offset(vdz_brick,nzlo_out,nylo_out,nxlo_out);
+  }
+
+  memory->destroy(density_fft);
+  memory->destroy(greensfn);
+  memory->destroy(work1);
+  memory->destroy(work2);
+  memory->destroy(vg);
+
+  if (triclinic == 0) {
+    memory->destroy1d_offset(fkx,nxlo_fft);
+    memory->destroy1d_offset(fky,nylo_fft);
+    memory->destroy1d_offset(fkz,nzlo_fft);
+  } else {
+    memory->destroy(fkx);
+    memory->destroy(fky);
+    memory->destroy(fkz);
+  }
+
+  memory->destroy(gf_b);
+  if (stagger_flag) gf_b = NULL;
+  memory->destroy2d_offset(rho1d,-order/2);
+  memory->destroy2d_offset(drho1d,-order/2);
+  memory->destroy2d_offset(rho_coeff,(1-order)/2);
+  memory->destroy2d_offset(drho_coeff,(1-order)/2);
+
+  delete fft1;
+  delete fft2;
+  delete remap;
+  delete cg;
+}
+
+/* ----------------------------------------------------------------------
+   allocate per-atom memory that depends on # of K-vectors and order
+------------------------------------------------------------------------- */
+
+void PPPM::allocate_peratom()
+{
+  peratom_allocate_flag = 1;
+
+  if (differentiation_flag != 1)
+    memory->create3d_offset(u_brick,nzlo_out,nzhi_out,nylo_out,nyhi_out,
+                            nxlo_out,nxhi_out,"pppm:u_brick");
+
+  memory->create3d_offset(v0_brick,nzlo_out,nzhi_out,nylo_out,nyhi_out,
+                          nxlo_out,nxhi_out,"pppm:v0_brick");
+
+  memory->create3d_offset(v1_brick,nzlo_out,nzhi_out,nylo_out,nyhi_out,
+                          nxlo_out,nxhi_out,"pppm:v1_brick");
+  memory->create3d_offset(v2_brick,nzlo_out,nzhi_out,nylo_out,nyhi_out,
+                          nxlo_out,nxhi_out,"pppm:v2_brick");
+  memory->create3d_offset(v3_brick,nzlo_out,nzhi_out,nylo_out,nyhi_out,
+                          nxlo_out,nxhi_out,"pppm:v3_brick");
+  memory->create3d_offset(v4_brick,nzlo_out,nzhi_out,nylo_out,nyhi_out,
+                          nxlo_out,nxhi_out,"pppm:v4_brick");
+  memory->create3d_offset(v5_brick,nzlo_out,nzhi_out,nylo_out,nyhi_out,
+                          nxlo_out,nxhi_out,"pppm:v5_brick");
+
+  // create ghost grid object for rho and electric field communication
+
+  int (*procneigh)[2] = comm->procneigh;
+
+  if (differentiation_flag == 1)
+    cg_peratom =
+      new CommGrid(lmp,world,6,1,
+                   nxlo_in,nxhi_in,nylo_in,nyhi_in,nzlo_in,nzhi_in,
+                   nxlo_out,nxhi_out,nylo_out,nyhi_out,nzlo_out,nzhi_out,
+                   procneigh[0][0],procneigh[0][1],procneigh[1][0],
+                   procneigh[1][1],procneigh[2][0],procneigh[2][1]);
+  else
+    cg_peratom =
+      new CommGrid(lmp,world,7,1,
+                   nxlo_in,nxhi_in,nylo_in,nyhi_in,nzlo_in,nzhi_in,
+                   nxlo_out,nxhi_out,nylo_out,nyhi_out,nzlo_out,nzhi_out,
+                   procneigh[0][0],procneigh[0][1],procneigh[1][0],
+                   procneigh[1][1],procneigh[2][0],procneigh[2][1]);
+}
+
+/* ----------------------------------------------------------------------
+   deallocate per-atom memory that depends on # of K-vectors and order
+------------------------------------------------------------------------- */
+
+void PPPM::deallocate_peratom()
+{
+  peratom_allocate_flag = 0;
+
+  memory->destroy3d_offset(v0_brick,nzlo_out,nylo_out,nxlo_out);
+  memory->destroy3d_offset(v1_brick,nzlo_out,nylo_out,nxlo_out);
+  memory->destroy3d_offset(v2_brick,nzlo_out,nylo_out,nxlo_out);
+  memory->destroy3d_offset(v3_brick,nzlo_out,nylo_out,nxlo_out);
+  memory->destroy3d_offset(v4_brick,nzlo_out,nylo_out,nxlo_out);
+  memory->destroy3d_offset(v5_brick,nzlo_out,nylo_out,nxlo_out);
+
+  if (differentiation_flag != 1)
+    memory->destroy3d_offset(u_brick,nzlo_out,nylo_out,nxlo_out);
+
+  delete cg_peratom;
+}
+
+/* ----------------------------------------------------------------------
+   set global size of PPPM grid = nx,ny,nz_pppm
+   used for charge accumulation, FFTs, and electric field interpolation
+------------------------------------------------------------------------- */
+
+void PPPM::set_grid_global()
+{
+  // use xprd,yprd,zprd (even if triclinic, and then scale later)
+  // adjust z dimension for 2d slab PPPM
+  // 3d PPPM just uses zprd since slab_volfactor = 1.0
+
+  double xprd = domain->xprd;
+  double yprd = domain->yprd;
+  double zprd = domain->zprd;
+  double zprd_slab = zprd*slab_volfactor;
+
+  // make initial g_ewald estimate
+  // based on desired accuracy and real space cutoff
+  // fluid-occupied volume used to estimate real-space error
+  // zprd used rather than zprd_slab
+
+  double h;
+  bigint natoms = atom->natoms;
+
+  if (!gewaldflag) {
+    if (accuracy <= 0.0)
+      error->all(FLERR,"KSpace accuracy must be > 0");
+    g_ewald = accuracy*sqrt(natoms*cutoff*xprd*yprd*zprd) / (2.0*q2);
+    if (g_ewald >= 1.0) g_ewald = (1.35 - 0.15*log(accuracy))/cutoff;
+    else g_ewald = sqrt(-log(g_ewald)) / cutoff;
+  }
+
+  // set optimal nx_pppm,ny_pppm,nz_pppm based on order and accuracy
+  // nz_pppm uses extended zprd_slab instead of zprd
+  // reduce it until accuracy target is met
+
+  if (!gridflag) {
+
+    if (differentiation_flag == 1 || stagger_flag) {
+
+      h = h_x = h_y = h_z = 4.0/g_ewald;
+      int count = 0;
+      while (1) {
+
+        // set grid dimension
+        nx_pppm = static_cast (xprd/h_x);
+        ny_pppm = static_cast (yprd/h_y);
+        nz_pppm = static_cast (zprd_slab/h_z);
+
+        if (nx_pppm <= 1) nx_pppm = 2;
+        if (ny_pppm <= 1) ny_pppm = 2;
+        if (nz_pppm <= 1) nz_pppm = 2;
+
+        //set local grid dimension
+        int npey_fft,npez_fft;
+        if (nz_pppm >= nprocs) {
+          npey_fft = 1;
+          npez_fft = nprocs;
+        } else procs2grid2d(nprocs,ny_pppm,nz_pppm,&npey_fft,&npez_fft);
+
+        int me_y = me % npey_fft;
+        int me_z = me / npey_fft;
+
+        nxlo_fft = 0;
+        nxhi_fft = nx_pppm - 1;
+        nylo_fft = me_y*ny_pppm/npey_fft;
+        nyhi_fft = (me_y+1)*ny_pppm/npey_fft - 1;
+        nzlo_fft = me_z*nz_pppm/npez_fft;
+        nzhi_fft = (me_z+1)*nz_pppm/npez_fft - 1;
+
+        double df_kspace = compute_df_kspace();
+
+        count++;
+
+        // break loop if the accuracy has been reached or
+        // too many loops have been performed
+
+        if (df_kspace <= accuracy) break;
+        if (count > 500) error->all(FLERR, "Could not compute grid size");
+        h *= 0.95;
+        h_x = h_y = h_z = h;
+      }
+
+    } else {
+
+      double err;
+      h_x = h_y = h_z = 1.0/g_ewald;
+
+      nx_pppm = static_cast (xprd/h_x) + 1;
+      ny_pppm = static_cast (yprd/h_y) + 1;
+      nz_pppm = static_cast (zprd_slab/h_z) + 1;
+
+      err = estimate_ik_error(h_x,xprd,natoms);
+      while (err > accuracy) {
+        err = estimate_ik_error(h_x,xprd,natoms);
+        nx_pppm++;
+        h_x = xprd/nx_pppm;
+      }
+
+      err = estimate_ik_error(h_y,yprd,natoms);
+      while (err > accuracy) {
+        err = estimate_ik_error(h_y,yprd,natoms);
+        ny_pppm++;
+        h_y = yprd/ny_pppm;
+      }
+
+      err = estimate_ik_error(h_z,zprd_slab,natoms);
+      while (err > accuracy) {
+        err = estimate_ik_error(h_z,zprd_slab,natoms);
+        nz_pppm++;
+        h_z = zprd_slab/nz_pppm;
+      }
+    }
+
+    // scale grid for triclinic skew
+    
+    if (triclinic) {
+      double tmp[3];
+      tmp[0] = nx_pppm/xprd;
+      tmp[1] = ny_pppm/yprd;
+      tmp[2] = nz_pppm/zprd;
+      lamda2xT(&tmp[0],&tmp[0]);
+      nx_pppm = static_cast(tmp[0]) + 1;
+      ny_pppm = static_cast(tmp[1]) + 1;
+      nz_pppm = static_cast(tmp[2]) + 1;
+    }
+  }
+
+  // boost grid size until it is factorable
+
+  while (!factorable(nx_pppm)) nx_pppm++;
+  while (!factorable(ny_pppm)) ny_pppm++;
+  while (!factorable(nz_pppm)) nz_pppm++;
+
+  if (triclinic == 0) {
+    h_x = xprd/nx_pppm;
+    h_y = yprd/ny_pppm;
+    h_z = zprd_slab/nz_pppm;
+  } else {
+    double tmp[3];
+    tmp[0] = nx_pppm;
+    tmp[1] = ny_pppm;
+    tmp[2] = nz_pppm;
+    x2lamdaT(&tmp[0],&tmp[0]);
+    h_x = 1.0/tmp[0];
+    h_y = 1.0/tmp[1];
+    h_z = 1.0/tmp[2];
+  }
+
+  if (nx_pppm >= OFFSET || ny_pppm >= OFFSET || nz_pppm >= OFFSET)
+    error->all(FLERR,"PPPM grid is too large");
+}
+
+/* ----------------------------------------------------------------------
+   check if all factors of n are in list of factors
+   return 1 if yes, 0 if no
+------------------------------------------------------------------------- */
+
+int PPPM::factorable(int n)
+{
+  int i;
+
+  while (n > 1) {
+    for (i = 0; i < nfactors; i++) {
+      if (n % factors[i] == 0) {
+        n /= factors[i];
+        break;
+      }
+    }
+    if (i == nfactors) return 0;
+  }
+
+  return 1;
+}
+
+/* ----------------------------------------------------------------------
+   compute estimated kspace force error
+------------------------------------------------------------------------- */
+
+double PPPM::compute_df_kspace()
+{
+  double xprd = domain->xprd;
+  double yprd = domain->yprd;
+  double zprd = domain->zprd;
+  double zprd_slab = zprd*slab_volfactor;
+  bigint natoms = atom->natoms;
+  double df_kspace = 0.0;
+  if (differentiation_flag == 1 || stagger_flag) {
+    double qopt = compute_qopt();
+    df_kspace = sqrt(qopt/natoms)*q2/(xprd*yprd*zprd_slab);
+  } else {
+    double lprx = estimate_ik_error(h_x,xprd,natoms);
+    double lpry = estimate_ik_error(h_y,yprd,natoms);
+    double lprz = estimate_ik_error(h_z,zprd_slab,natoms);
+    df_kspace = sqrt(lprx*lprx + lpry*lpry + lprz*lprz) / sqrt(3.0);
+  }
+  return df_kspace;
+}
+
+/* ----------------------------------------------------------------------
+   compute qopt
+------------------------------------------------------------------------- */
+
+double PPPM::compute_qopt()
+{
+  double qopt = 0.0;
+  double *prd = domain->prd;
+  
+  const double xprd = prd[0];
+  const double yprd = prd[1];
+  const double zprd = prd[2];
+  const double zprd_slab = zprd*slab_volfactor;
+  volume = xprd * yprd * zprd_slab;
+
+  const double unitkx = (MY_2PI/xprd);
+  const double unitky = (MY_2PI/yprd);
+  const double unitkz = (MY_2PI/zprd_slab);
+
+  double argx,argy,argz,wx,wy,wz,sx,sy,sz,qx,qy,qz;
+  double u1, u2, sqk;
+  double sum1,sum2,sum3,sum4,dot2;
+
+  int k,l,m,nx,ny,nz;
+  const int twoorder = 2*order;
+
+  for (m = nzlo_fft; m <= nzhi_fft; m++) {
+    const int mper = m - nz_pppm*(2*m/nz_pppm);
+
+    for (l = nylo_fft; l <= nyhi_fft; l++) {
+      const int lper = l - ny_pppm*(2*l/ny_pppm);
+
+      for (k = nxlo_fft; k <= nxhi_fft; k++) {
+        const int kper = k - nx_pppm*(2*k/nx_pppm);
+
+        sqk = square(unitkx*kper) + square(unitky*lper) + square(unitkz*mper);
+
+        if (sqk != 0.0) {
+
+          sum1 = 0.0;
+          sum2 = 0.0;
+          sum3 = 0.0;
+          sum4 = 0.0;
+          for (nx = -2; nx <= 2; nx++) {
+            qx = unitkx*(kper+nx_pppm*nx);
+            sx = exp(-0.25*square(qx/g_ewald));
+            argx = 0.5*qx*xprd/nx_pppm;
+            wx = powsinxx(argx,twoorder);
+            qx *= qx;
+
+            for (ny = -2; ny <= 2; ny++) {
+              qy = unitky*(lper+ny_pppm*ny);
+              sy = exp(-0.25*square(qy/g_ewald));
+              argy = 0.5*qy*yprd/ny_pppm;
+              wy = powsinxx(argy,twoorder);
+              qy *= qy;
+
+              for (nz = -2; nz <= 2; nz++) {
+                qz = unitkz*(mper+nz_pppm*nz);
+                sz = exp(-0.25*square(qz/g_ewald));
+                argz = 0.5*qz*zprd_slab/nz_pppm;
+                wz = powsinxx(argz,twoorder);
+                qz *= qz;
+
+                dot2 = qx+qy+qz;
+                u1   = sx*sy*sz;
+                u2   = wx*wy*wz;
+                sum1 += u1*u1/dot2*MY_4PI*MY_4PI;
+                sum2 += u1 * u2 * MY_4PI;
+                sum3 += u2;
+                sum4 += dot2*u2;
+              }
+            }
+          }
+          sum2 *= sum2;
+          qopt += sum1 - sum2/(sum3*sum4);
+        }
+      }
+    }
+  }
+  double qopt_all;
+  MPI_Allreduce(&qopt,&qopt_all,1,MPI_DOUBLE,MPI_SUM,world);
+  return qopt_all;
+}
+
+/* ----------------------------------------------------------------------
+   estimate kspace force error for ik method
+------------------------------------------------------------------------- */
+
+double PPPM::estimate_ik_error(double h, double prd, bigint natoms)
+{
+  double sum = 0.0;
+  for (int m = 0; m < order; m++)
+    sum += acons[order][m] * pow(h*g_ewald,2.0*m);
+  double value = q2 * pow(h*g_ewald,(double)order) *
+    sqrt(g_ewald*prd*sqrt(MY_2PI)*sum/natoms) / (prd*prd);
+
+  return value;
+}
+
+/* ----------------------------------------------------------------------
+   adjust the g_ewald parameter to near its optimal value
+   using a Newton-Raphson solver
+------------------------------------------------------------------------- */
+
+void PPPM::adjust_gewald()
+{
+  double dx;
+
+  for (int i = 0; i < LARGE; i++) {
+    dx = newton_raphson_f() / derivf();
+    g_ewald -= dx;
+    if (fabs(newton_raphson_f()) < SMALL) return;
+  }
+
+  char str[128];
+  sprintf(str, "Could not compute g_ewald");
+  error->all(FLERR, str);
+}
+
+/* ----------------------------------------------------------------------
+ Calculate f(x) using Newton-Raphson solver
+ ------------------------------------------------------------------------- */
+
+double PPPM::newton_raphson_f()
+{
+  double xprd = domain->xprd;
+  double yprd = domain->yprd;
+  double zprd = domain->zprd;
+  bigint natoms = atom->natoms;
+
+  double df_rspace = 2.0*q2*exp(-g_ewald*g_ewald*cutoff*cutoff) /
+       sqrt(natoms*cutoff*xprd*yprd*zprd);
+
+  double df_kspace = compute_df_kspace();
+
+  return df_rspace - df_kspace;
+}
+
+/* ----------------------------------------------------------------------
+ Calculate numerical derivative f'(x) using forward difference
+ [f(x + h) - f(x)] / h
+ ------------------------------------------------------------------------- */
+
+double PPPM::derivf()
+{
+  double h = 0.000001;  //Derivative step-size
+  double df,f1,f2,g_ewald_old;
+
+  f1 = newton_raphson_f();
+  g_ewald_old = g_ewald;
+  g_ewald += h;
+  f2 = newton_raphson_f();
+  g_ewald = g_ewald_old;
+  df = (f2 - f1)/h;
+
+  return df;
+}
+
+/* ----------------------------------------------------------------------
+   Calculate the final estimate of the accuracy
+------------------------------------------------------------------------- */
+
+double PPPM::final_accuracy()
+{
+  double xprd = domain->xprd;
+  double yprd = domain->yprd;
+  double zprd = domain->zprd;
+  double zprd_slab = zprd*slab_volfactor;
+  bigint natoms = atom->natoms;
+
+  double df_kspace = compute_df_kspace();
+  double q2_over_sqrt = q2 / sqrt(natoms*cutoff*xprd*yprd*zprd);
+  double df_rspace = 2.0 * q2_over_sqrt * exp(-g_ewald*g_ewald*cutoff*cutoff);
+  double df_table = estimate_table_accuracy(q2_over_sqrt,df_rspace);
+  double estimated_accuracy = sqrt(df_kspace*df_kspace + df_rspace*df_rspace +
+   df_table*df_table);
+
+  return estimated_accuracy;
+}
+
+/* ----------------------------------------------------------------------
+   set local subset of PPPM/FFT grid that I own
+   n xyz lo/hi in = 3d brick that I own (inclusive)
+   n xyz lo/hi out = 3d brick + ghost cells in 6 directions (inclusive)
+   n xyz lo/hi fft = FFT columns that I own (all of x dim, 2d decomp in yz)
+------------------------------------------------------------------------- */
+
+void PPPM::set_grid_local()
+{
+  // global indices of PPPM grid range from 0 to N-1
+  // nlo_in,nhi_in = lower/upper limits of the 3d sub-brick of
+  //   global PPPM grid that I own without ghost cells
+  // for slab PPPM, assign z grid as if it were not extended
+
+  nxlo_in = static_cast (comm->xsplit[comm->myloc[0]] * nx_pppm);
+  nxhi_in = static_cast (comm->xsplit[comm->myloc[0]+1] * nx_pppm) - 1;
+
+  nylo_in = static_cast (comm->ysplit[comm->myloc[1]] * ny_pppm);
+  nyhi_in = static_cast (comm->ysplit[comm->myloc[1]+1] * ny_pppm) - 1;
+
+  nzlo_in = static_cast
+      (comm->zsplit[comm->myloc[2]] * nz_pppm/slab_volfactor);
+  nzhi_in = static_cast
+      (comm->zsplit[comm->myloc[2]+1] * nz_pppm/slab_volfactor) - 1;
+
+  // nlower,nupper = stencil size for mapping particles to PPPM grid
+
+  nlower = -(order-1)/2;
+  nupper = order/2;
+
+  // shift values for particle <-> grid mapping
+  // add/subtract OFFSET to avoid int(-0.75) = 0 when want it to be -1
+
+  if (order % 2) shift = OFFSET + 0.5;
+  else shift = OFFSET;
+  if (order % 2) shiftone = 0.0;
+  else shiftone = 0.5;
+
+  // nlo_out,nhi_out = lower/upper limits of the 3d sub-brick of
+  //   global PPPM grid that my particles can contribute charge to
+  // effectively nlo_in,nhi_in + ghost cells
+  // nlo,nhi = global coords of grid pt to "lower left" of smallest/largest
+  //           position a particle in my box can be at
+  // dist[3] = particle position bound = subbox + skin/2.0 + qdist
+  //   qdist = offset due to TIP4P fictitious charge
+  //   convert to triclinic if necessary
+  // nlo_out,nhi_out = nlo,nhi + stencil size for particle mapping
+  // for slab PPPM, assign z grid as if it were not extended
+
+  double *prd,*sublo,*subhi;
+
+  if (triclinic == 0) {
+    prd = domain->prd;
+    boxlo = domain->boxlo;
+    sublo = domain->sublo;
+    subhi = domain->subhi;
+  } else {
+    prd = domain->prd_lamda;
+    boxlo = domain->boxlo_lamda;
+    sublo = domain->sublo_lamda;
+    subhi = domain->subhi_lamda;
+  }
+
+  double xprd = prd[0];
+  double yprd = prd[1];
+  double zprd = prd[2];
+  double zprd_slab = zprd*slab_volfactor;
+
+  double dist[3];
+  double cuthalf = 0.5*neighbor->skin + qdist;
+  if (triclinic == 0) dist[0] = dist[1] = dist[2] = cuthalf;
+  else kspacebbox(cuthalf,&dist[0]);
+
+  int nlo,nhi;
+
+  nlo = static_cast ((sublo[0]-dist[0]-boxlo[0]) *
+                            nx_pppm/xprd + shift) - OFFSET;
+  nhi = static_cast ((subhi[0]+dist[0]-boxlo[0]) *
+                            nx_pppm/xprd + shift) - OFFSET;
+  nxlo_out = nlo + nlower;
+  nxhi_out = nhi + nupper;
+
+  nlo = static_cast ((sublo[1]-dist[1]-boxlo[1]) *
+                            ny_pppm/yprd + shift) - OFFSET;
+  nhi = static_cast ((subhi[1]+dist[1]-boxlo[1]) *
+                            ny_pppm/yprd + shift) - OFFSET;
+  nylo_out = nlo + nlower;
+  nyhi_out = nhi + nupper;
+
+  nlo = static_cast ((sublo[2]-dist[2]-boxlo[2]) *
+                            nz_pppm/zprd_slab + shift) - OFFSET;
+  nhi = static_cast ((subhi[2]+dist[2]-boxlo[2]) *
+                            nz_pppm/zprd_slab + shift) - OFFSET;
+  nzlo_out = nlo + nlower;
+  nzhi_out = nhi + nupper;
+
+  if (stagger_flag) {
+    nxhi_out++;
+    nyhi_out++;
+    nzhi_out++;
+  }
+
+  // for slab PPPM, change the grid boundary for processors at +z end
+  //   to include the empty volume between periodically repeating slabs
+  // for slab PPPM, want charge data communicated from -z proc to +z proc,
+  //   but not vice versa, also want field data communicated from +z proc to
+  //   -z proc, but not vice versa
+  // this is accomplished by nzhi_in = nzhi_out on +z end (no ghost cells)
+  // also insure no other procs use ghost cells beyond +z limit
+
+  if (slabflag) {
+    if (comm->myloc[2] == comm->procgrid[2]-1)
+      nzhi_in = nzhi_out = nz_pppm - 1;
+    nzhi_out = MIN(nzhi_out,nz_pppm-1);
+  }
+    
+  // decomposition of FFT mesh
+  // global indices range from 0 to N-1
+  // proc owns entire x-dimension, clumps of columns in y,z dimensions
+  // npey_fft,npez_fft = # of procs in y,z dims
+  // if nprocs is small enough, proc can own 1 or more entire xy planes,
+  //   else proc owns 2d sub-blocks of yz plane
+  // me_y,me_z = which proc (0-npe_fft-1) I am in y,z dimensions
+  // nlo_fft,nhi_fft = lower/upper limit of the section
+  //   of the global FFT mesh that I own
+
+  int npey_fft,npez_fft;
+  if (nz_pppm >= nprocs) {
+    npey_fft = 1;
+    npez_fft = nprocs;
+  } else procs2grid2d(nprocs,ny_pppm,nz_pppm,&npey_fft,&npez_fft);
+
+  int me_y = me % npey_fft;
+  int me_z = me / npey_fft;
+
+  nxlo_fft = 0;
+  nxhi_fft = nx_pppm - 1;
+  nylo_fft = me_y*ny_pppm/npey_fft;
+  nyhi_fft = (me_y+1)*ny_pppm/npey_fft - 1;
+  nzlo_fft = me_z*nz_pppm/npez_fft;
+  nzhi_fft = (me_z+1)*nz_pppm/npez_fft - 1;
+
+  // PPPM grid pts owned by this proc, including ghosts
+
+  ngrid = (nxhi_out-nxlo_out+1) * (nyhi_out-nylo_out+1) *
+    (nzhi_out-nzlo_out+1);
+
+  // FFT grids owned by this proc, without ghosts
+  // nfft = FFT points in FFT decomposition on this proc
+  // nfft_brick = FFT points in 3d brick-decomposition on this proc
+  // nfft_both = greater of 2 values
+
+  nfft = (nxhi_fft-nxlo_fft+1) * (nyhi_fft-nylo_fft+1) *
+    (nzhi_fft-nzlo_fft+1);
+  int nfft_brick = (nxhi_in-nxlo_in+1) * (nyhi_in-nylo_in+1) *
+    (nzhi_in-nzlo_in+1);
+  nfft_both = MAX(nfft,nfft_brick);
+}
+
+/* ----------------------------------------------------------------------
+   pre-compute Green's function denominator expansion coeffs, Gamma(2n)
+------------------------------------------------------------------------- */
+
+void PPPM::compute_gf_denom()
+{
+  int k,l,m;
+
+  for (l = 1; l < order; l++) gf_b[l] = 0.0;
+  gf_b[0] = 1.0;
+
+  for (m = 1; m < order; m++) {
+    for (l = m; l > 0; l--)
+      gf_b[l] = 4.0 * (gf_b[l]*(l-m)*(l-m-0.5)-gf_b[l-1]*(l-m-1)*(l-m-1));
+    gf_b[0] = 4.0 * (gf_b[0]*(l-m)*(l-m-0.5));
+  }
+
+  bigint ifact = 1;
+  for (k = 1; k < 2*order; k++) ifact *= k;
+  double gaminv = 1.0/ifact;
+  for (l = 0; l < order; l++) gf_b[l] *= gaminv;
+}
+
+/* ----------------------------------------------------------------------
+   pre-compute modified (Hockney-Eastwood) Coulomb Green's function
+------------------------------------------------------------------------- */
+
+void PPPM::compute_gf_ik()
+{
+  const double * const prd = domain->prd;
+
+  const double xprd = prd[0];
+  const double yprd = prd[1];
+  const double zprd = prd[2];
+  const double zprd_slab = zprd*slab_volfactor;
+  const double unitkx = (MY_2PI/xprd);
+  const double unitky = (MY_2PI/yprd);
+  const double unitkz = (MY_2PI/zprd_slab);
+
+  double snx,sny,snz;
+  double argx,argy,argz,wx,wy,wz,sx,sy,sz,qx,qy,qz;
+  double sum1,dot1,dot2;
+  double numerator,denominator;
+  double sqk;
+
+  int k,l,m,n,nx,ny,nz,kper,lper,mper;
+
+  const int nbx = static_cast ((g_ewald*xprd/(MY_PI*nx_pppm)) *
+                                    pow(-log(EPS_HOC),0.25));
+  const int nby = static_cast ((g_ewald*yprd/(MY_PI*ny_pppm)) *
+                                    pow(-log(EPS_HOC),0.25));
+  const int nbz = static_cast ((g_ewald*zprd_slab/(MY_PI*nz_pppm)) *
+                                    pow(-log(EPS_HOC),0.25));
+  const int twoorder = 2*order;
+
+  n = 0;
+  for (m = nzlo_fft; m <= nzhi_fft; m++) {
+    mper = m - nz_pppm*(2*m/nz_pppm);
+    snz = square(sin(0.5*unitkz*mper*zprd_slab/nz_pppm));
+
+    for (l = nylo_fft; l <= nyhi_fft; l++) {
+      lper = l - ny_pppm*(2*l/ny_pppm);
+      sny = square(sin(0.5*unitky*lper*yprd/ny_pppm));
+
+      for (k = nxlo_fft; k <= nxhi_fft; k++) {
+        kper = k - nx_pppm*(2*k/nx_pppm);
+        snx = square(sin(0.5*unitkx*kper*xprd/nx_pppm));
+
+        sqk = square(unitkx*kper) + square(unitky*lper) + square(unitkz*mper);
+
+        if (sqk != 0.0) {
+          numerator = 12.5663706/sqk;
+          denominator = gf_denom(snx,sny,snz);
+          sum1 = 0.0;
+
+          for (nx = -nbx; nx <= nbx; nx++) {
+            qx = unitkx*(kper+nx_pppm*nx);
+            sx = exp(-0.25*square(qx/g_ewald));
+            argx = 0.5*qx*xprd/nx_pppm;
+            wx = powsinxx(argx,twoorder);
+
+            for (ny = -nby; ny <= nby; ny++) {
+              qy = unitky*(lper+ny_pppm*ny);
+              sy = exp(-0.25*square(qy/g_ewald));
+              argy = 0.5*qy*yprd/ny_pppm;
+              wy = powsinxx(argy,twoorder);
+
+              for (nz = -nbz; nz <= nbz; nz++) {
+                qz = unitkz*(mper+nz_pppm*nz);
+                sz = exp(-0.25*square(qz/g_ewald));
+                argz = 0.5*qz*zprd_slab/nz_pppm;
+                wz = powsinxx(argz,twoorder);
+
+                dot1 = unitkx*kper*qx + unitky*lper*qy + unitkz*mper*qz;
+                dot2 = qx*qx+qy*qy+qz*qz;
+                sum1 += (dot1/dot2) * sx*sy*sz * wx*wy*wz;
+              }
+            }
+          }
+          greensfn[n++] = numerator*sum1/denominator;
+        } else greensfn[n++] = 0.0;
+      }
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   pre-compute modified (Hockney-Eastwood) Coulomb Green's function
+   for a triclinic system
+------------------------------------------------------------------------- */
+
+void PPPM::compute_gf_ik_triclinic()
+{
+  double snx,sny,snz;
+  double argx,argy,argz,wx,wy,wz,sx,sy,sz,qx,qy,qz;
+  double sum1,dot1,dot2;
+  double numerator,denominator;
+  double sqk;
+
+  int k,l,m,n,nx,ny,nz,kper,lper,mper;
+
+  double tmp[3];
+  tmp[0] = (g_ewald/(MY_PI*nx_pppm)) * pow(-log(EPS_HOC),0.25);
+  tmp[1] = (g_ewald/(MY_PI*ny_pppm)) * pow(-log(EPS_HOC),0.25);
+  tmp[2] = (g_ewald/(MY_PI*nz_pppm)) * pow(-log(EPS_HOC),0.25);
+  lamda2xT(&tmp[0],&tmp[0]);
+  const int nbx = static_cast (tmp[0]);
+  const int nby = static_cast (tmp[1]);
+  const int nbz = static_cast (tmp[2]);
+
+  const int twoorder = 2*order;
+
+  n = 0;
+  for (m = nzlo_fft; m <= nzhi_fft; m++) {
+    mper = m - nz_pppm*(2*m/nz_pppm);
+    snz = square(sin(MY_PI*mper/nz_pppm));
+
+    for (l = nylo_fft; l <= nyhi_fft; l++) {
+      lper = l - ny_pppm*(2*l/ny_pppm);
+      sny = square(sin(MY_PI*lper/ny_pppm));
+
+      for (k = nxlo_fft; k <= nxhi_fft; k++) {
+        kper = k - nx_pppm*(2*k/nx_pppm);
+        snx = square(sin(MY_PI*kper/nx_pppm));
+
+        double unitk_lamda[3];
+        unitk_lamda[0] = 2.0*MY_PI*kper;
+        unitk_lamda[1] = 2.0*MY_PI*lper;
+        unitk_lamda[2] = 2.0*MY_PI*mper;
+        x2lamdaT(&unitk_lamda[0],&unitk_lamda[0]);
+
+        sqk = square(unitk_lamda[0]) + square(unitk_lamda[1]) + square(unitk_lamda[2]);
+
+        if (sqk != 0.0) {
+          numerator = 12.5663706/sqk;
+          denominator = gf_denom(snx,sny,snz);
+          sum1 = 0.0;
+
+          for (nx = -nbx; nx <= nbx; nx++) {
+            argx = MY_PI*kper/nx_pppm + MY_PI*nx;
+            wx = powsinxx(argx,twoorder);
+
+            for (ny = -nby; ny <= nby; ny++) {
+              argy = MY_PI*lper/ny_pppm + MY_PI*ny;
+              wy = powsinxx(argy,twoorder);
+
+              for (nz = -nbz; nz <= nbz; nz++) {
+                argz = MY_PI*mper/nz_pppm + MY_PI*nz;
+                wz = powsinxx(argz,twoorder);
+
+                double b[3];
+                b[0] = 2.0*MY_PI*nx_pppm*nx;
+                b[1] = 2.0*MY_PI*ny_pppm*ny;
+                b[2] = 2.0*MY_PI*nz_pppm*nz;
+                x2lamdaT(&b[0],&b[0]);
+
+                qx = unitk_lamda[0]+b[0];
+                sx = exp(-0.25*square(qx/g_ewald));
+
+                qy = unitk_lamda[1]+b[1];
+                sy = exp(-0.25*square(qy/g_ewald));
+
+                qz = unitk_lamda[2]+b[2];
+                sz = exp(-0.25*square(qz/g_ewald));
+
+                dot1 = unitk_lamda[0]*qx + unitk_lamda[1]*qy + unitk_lamda[2]*qz;
+                dot2 = qx*qx+qy*qy+qz*qz;
+                sum1 += (dot1/dot2) * sx*sy*sz * wx*wy*wz;
+              }
+            }
+          }
+          greensfn[n++] = numerator*sum1/denominator;
+        } else greensfn[n++] = 0.0;
+      }
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   compute optimized Green's function for energy calculation
+------------------------------------------------------------------------- */
+
+void PPPM::compute_gf_ad()
+{
+  const double * const prd = domain->prd;
+
+  const double xprd = prd[0];
+  const double yprd = prd[1];
+  const double zprd = prd[2];
+  const double zprd_slab = zprd*slab_volfactor;
+  const double unitkx = (MY_2PI/xprd);
+  const double unitky = (MY_2PI/yprd);
+  const double unitkz = (MY_2PI/zprd_slab);
+
+  double snx,sny,snz,sqk;
+  double argx,argy,argz,wx,wy,wz,sx,sy,sz,qx,qy,qz;
+  double numerator,denominator;
+  int k,l,m,n,kper,lper,mper;
+
+  const int twoorder = 2*order;
+
+  for (int i = 0; i < 6; i++) sf_coeff[i] = 0.0;
+
+  n = 0;
+  for (m = nzlo_fft; m <= nzhi_fft; m++) {
+    mper = m - nz_pppm*(2*m/nz_pppm);
+    qz = unitkz*mper;
+    snz = square(sin(0.5*qz*zprd_slab/nz_pppm));
+    sz = exp(-0.25*square(qz/g_ewald));
+    argz = 0.5*qz*zprd_slab/nz_pppm;
+    wz = powsinxx(argz,twoorder);
+
+    for (l = nylo_fft; l <= nyhi_fft; l++) {
+      lper = l - ny_pppm*(2*l/ny_pppm);
+      qy = unitky*lper;
+      sny = square(sin(0.5*qy*yprd/ny_pppm));
+      sy = exp(-0.25*square(qy/g_ewald));
+      argy = 0.5*qy*yprd/ny_pppm;
+      wy = powsinxx(argy,twoorder);
+
+      for (k = nxlo_fft; k <= nxhi_fft; k++) {
+        kper = k - nx_pppm*(2*k/nx_pppm);
+        qx = unitkx*kper;
+        snx = square(sin(0.5*qx*xprd/nx_pppm));
+        sx = exp(-0.25*square(qx/g_ewald));
+        argx = 0.5*qx*xprd/nx_pppm;
+        wx = powsinxx(argx,twoorder);
+
+        sqk = qx*qx + qy*qy + qz*qz;
+
+        if (sqk != 0.0) {
+          numerator = MY_4PI/sqk;
+          denominator = gf_denom(snx,sny,snz);
+          greensfn[n] = numerator*sx*sy*sz*wx*wy*wz/denominator;
+          sf_coeff[0] += sf_precoeff1[n]*greensfn[n];
+          sf_coeff[1] += sf_precoeff2[n]*greensfn[n];
+          sf_coeff[2] += sf_precoeff3[n]*greensfn[n];
+          sf_coeff[3] += sf_precoeff4[n]*greensfn[n];
+          sf_coeff[4] += sf_precoeff5[n]*greensfn[n];
+          sf_coeff[5] += sf_precoeff6[n]*greensfn[n];
+          n++;
+        } else {
+          greensfn[n] = 0.0;
+          sf_coeff[0] += sf_precoeff1[n]*greensfn[n];
+          sf_coeff[1] += sf_precoeff2[n]*greensfn[n];
+          sf_coeff[2] += sf_precoeff3[n]*greensfn[n];
+          sf_coeff[3] += sf_precoeff4[n]*greensfn[n];
+          sf_coeff[4] += sf_precoeff5[n]*greensfn[n];
+          sf_coeff[5] += sf_precoeff6[n]*greensfn[n];
+          n++;
+        }
+      }
+    }
+  }
+
+  // compute the coefficients for the self-force correction
+
+  double prex, prey, prez;
+  prex = prey = prez = MY_PI/volume;
+  prex *= nx_pppm/xprd;
+  prey *= ny_pppm/yprd;
+  prez *= nz_pppm/zprd_slab;
+  sf_coeff[0] *= prex;
+  sf_coeff[1] *= prex*2;
+  sf_coeff[2] *= prey;
+  sf_coeff[3] *= prey*2;
+  sf_coeff[4] *= prez;
+  sf_coeff[5] *= prez*2;
+
+  // communicate values with other procs
+
+  double tmp[6];
+  MPI_Allreduce(sf_coeff,tmp,6,MPI_DOUBLE,MPI_SUM,world);
+  for (n = 0; n < 6; n++) sf_coeff[n] = tmp[n];
+}
+
+/* ----------------------------------------------------------------------
+   compute self force coefficients for ad-differentiation scheme
+------------------------------------------------------------------------- */
+
+void PPPM::compute_sf_precoeff()
+{
+  int i,k,l,m,n;
+  int nx,ny,nz,kper,lper,mper;
+  double wx0[5],wy0[5],wz0[5],wx1[5],wy1[5],wz1[5],wx2[5],wy2[5],wz2[5];
+  double qx0,qy0,qz0,qx1,qy1,qz1,qx2,qy2,qz2;
+  double u0,u1,u2,u3,u4,u5,u6;
+  double sum1,sum2,sum3,sum4,sum5,sum6;
+
+  n = 0;
+  for (m = nzlo_fft; m <= nzhi_fft; m++) {
+    mper = m - nz_pppm*(2*m/nz_pppm);
+
+    for (l = nylo_fft; l <= nyhi_fft; l++) {
+      lper = l - ny_pppm*(2*l/ny_pppm);
+
+      for (k = nxlo_fft; k <= nxhi_fft; k++) {
+        kper = k - nx_pppm*(2*k/nx_pppm);
+
+        sum1 = sum2 = sum3 = sum4 = sum5 = sum6 = 0.0;
+        for (i = 0; i < 5; i++) {
+
+          qx0 = MY_2PI*(kper+nx_pppm*(i-2));
+          qx1 = MY_2PI*(kper+nx_pppm*(i-1));
+          qx2 = MY_2PI*(kper+nx_pppm*(i  ));
+          wx0[i] = powsinxx(0.5*qx0/nx_pppm,order);
+          wx1[i] = powsinxx(0.5*qx1/nx_pppm,order);
+          wx2[i] = powsinxx(0.5*qx2/nx_pppm,order);
+
+          qy0 = MY_2PI*(lper+ny_pppm*(i-2));
+          qy1 = MY_2PI*(lper+ny_pppm*(i-1));
+          qy2 = MY_2PI*(lper+ny_pppm*(i  ));
+          wy0[i] = powsinxx(0.5*qy0/ny_pppm,order);
+          wy1[i] = powsinxx(0.5*qy1/ny_pppm,order);
+          wy2[i] = powsinxx(0.5*qy2/ny_pppm,order);
+
+          qz0 = MY_2PI*(mper+nz_pppm*(i-2));
+          qz1 = MY_2PI*(mper+nz_pppm*(i-1));
+          qz2 = MY_2PI*(mper+nz_pppm*(i  ));
+
+          wz0[i] = powsinxx(0.5*qz0/nz_pppm,order);
+          wz1[i] = powsinxx(0.5*qz1/nz_pppm,order);
+          wz2[i] = powsinxx(0.5*qz2/nz_pppm,order);
+        }
+
+        for (nx = 0; nx < 5; nx++) {
+          for (ny = 0; ny < 5; ny++) {
+            for (nz = 0; nz < 5; nz++) {
+              u0 = wx0[nx]*wy0[ny]*wz0[nz];
+              u1 = wx1[nx]*wy0[ny]*wz0[nz];
+              u2 = wx2[nx]*wy0[ny]*wz0[nz];
+              u3 = wx0[nx]*wy1[ny]*wz0[nz];
+              u4 = wx0[nx]*wy2[ny]*wz0[nz];
+              u5 = wx0[nx]*wy0[ny]*wz1[nz];
+              u6 = wx0[nx]*wy0[ny]*wz2[nz];
+
+              sum1 += u0*u1;
+              sum2 += u0*u2;
+              sum3 += u0*u3;
+              sum4 += u0*u4;
+              sum5 += u0*u5;
+              sum6 += u0*u6;
+            }
+          }
+        }
+
+        // store values
+
+        sf_precoeff1[n] = sum1;
+        sf_precoeff2[n] = sum2;
+        sf_precoeff3[n] = sum3;
+        sf_precoeff4[n] = sum4;
+        sf_precoeff5[n] = sum5;
+        sf_precoeff6[n++] = sum6;
+      }
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   find center grid pt for each of my particles
+   check that full stencil for the particle will fit in my 3d brick
+   store central grid pt indices in part2grid array
+------------------------------------------------------------------------- */
+
+void PPPM::particle_map()
+{
+  int nx,ny,nz;
+
+  double **x = atom->x;
+  int nlocal = atom->nlocal;
+
+  int flag = 0;
+  for (int i = 0; i < nlocal; i++) {
+
+    // (nx,ny,nz) = global coords of grid pt to "lower left" of charge
+    // current particle coord can be outside global and local box
+    // add/subtract OFFSET to avoid int(-0.75) = 0 when want it to be -1
+
+    nx = static_cast ((x[i][0]-boxlo[0])*delxinv+shift) - OFFSET;
+    ny = static_cast ((x[i][1]-boxlo[1])*delyinv+shift) - OFFSET;
+    nz = static_cast ((x[i][2]-boxlo[2])*delzinv+shift) - OFFSET;
+
+    part2grid[i][0] = nx;
+    part2grid[i][1] = ny;
+    part2grid[i][2] = nz;
+
+    // check that entire stencil around nx,ny,nz will fit in my 3d brick
+
+    if (nx+nlower < nxlo_out || nx+nupper > nxhi_out ||
+        ny+nlower < nylo_out || ny+nupper > nyhi_out ||
+        nz+nlower < nzlo_out || nz+nupper > nzhi_out)
+      flag = 1;
+  }
+
+  if (flag) error->one(FLERR,"Out of range atoms - cannot compute PPPM");
+}
+
+/* ----------------------------------------------------------------------
+   create discretized "density" on section of global grid due to my particles
+   density(x,y,z) = charge "density" at grid points of my 3d brick
+   (nxlo:nxhi,nylo:nyhi,nzlo:nzhi) is extent of my brick (including ghosts)
+   in global grid
+------------------------------------------------------------------------- */
+
+void PPPM::make_rho()
+{
+  int l,m,n,nx,ny,nz,mx,my,mz;
+  FFT_SCALAR dx,dy,dz,x0,y0,z0;
+
+  // clear 3d density array
+
+  memset(&(density_brick[nzlo_out][nylo_out][nxlo_out]),0,
+         ngrid*sizeof(FFT_SCALAR));
+
+  // loop over my charges, add their contribution to nearby grid points
+  // (nx,ny,nz) = global coords of grid pt to "lower left" of charge
+  // (dx,dy,dz) = distance to "lower left" grid pt
+  // (mx,my,mz) = global coords of moving stencil pt
+
+  double *q = atom->q;
+  double **x = atom->x;
+  int nlocal = atom->nlocal;
+
+  for (int i = 0; i < nlocal; i++) {
+
+    nx = part2grid[i][0];
+    ny = part2grid[i][1];
+    nz = part2grid[i][2];
+    dx = nx+shiftone - (x[i][0]-boxlo[0])*delxinv;
+    dy = ny+shiftone - (x[i][1]-boxlo[1])*delyinv;
+    dz = nz+shiftone - (x[i][2]-boxlo[2])*delzinv;
+
+    compute_rho1d(dx,dy,dz);
+
+    z0 = delvolinv * q[i];
+    for (n = nlower; n <= nupper; n++) {
+      mz = n+nz;
+      y0 = z0*rho1d[2][n];
+      for (m = nlower; m <= nupper; m++) {
+        my = m+ny;
+        x0 = y0*rho1d[1][m];
+        for (l = nlower; l <= nupper; l++) {
+          mx = l+nx;
+          density_brick[mz][my][mx] += x0*rho1d[0][l];
+        }
+      }
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   remap density from 3d brick decomposition to FFT decomposition
+------------------------------------------------------------------------- */
+
+void PPPM::brick2fft()
+{
+  int n,ix,iy,iz;
+
+  // copy grabs inner portion of density from 3d brick
+  // remap could be done as pre-stage of FFT,
+  //   but this works optimally on only double values, not complex values
+
+  n = 0;
+  for (iz = nzlo_in; iz <= nzhi_in; iz++)
+    for (iy = nylo_in; iy <= nyhi_in; iy++)
+      for (ix = nxlo_in; ix <= nxhi_in; ix++)
+        density_fft[n++] = density_brick[iz][iy][ix];
+
+  remap->perform(density_fft,density_fft,work1);
+}
+
+/* ----------------------------------------------------------------------
+   FFT-based Poisson solver
+------------------------------------------------------------------------- */
+
+void PPPM::poisson()
+{
+  if (differentiation_flag == 1) poisson_ad();
+  else poisson_ik();
+}
+
+/* ----------------------------------------------------------------------
+   FFT-based Poisson solver for ik
+------------------------------------------------------------------------- */
+
+void PPPM::poisson_ik()
+{
+  int i,j,k,n;
+  double eng;
+
+  // transform charge density (r -> k)
+
+  n = 0;
+  for (i = 0; i < nfft; i++) {
+    work1[n++] = density_fft[i];
+    work1[n++] = ZEROF;
+  }
+
+  fft1->compute(work1,work1,1);
+
+  // global energy and virial contribution
+
+  double scaleinv = 1.0/(nx_pppm*ny_pppm*nz_pppm);
+  double s2 = scaleinv*scaleinv;
+
+  if (eflag_global || vflag_global) {
+    if (vflag_global) {
+      n = 0;
+      for (i = 0; i < nfft; i++) {
+        eng = s2 * greensfn[i] * (work1[n]*work1[n] + work1[n+1]*work1[n+1]);
+        for (j = 0; j < 6; j++) virial[j] += eng*vg[i][j];
+        if (eflag_global) energy += eng;
+        n += 2;
+      }
+    } else {
+      n = 0;
+      for (i = 0; i < nfft; i++) {
+        energy +=
+          s2 * greensfn[i] * (work1[n]*work1[n] + work1[n+1]*work1[n+1]);
+        n += 2;
+      }
+    }
+  }
+
+  // scale by 1/total-grid-pts to get rho(k)
+  // multiply by Green's function to get V(k)
+
+  n = 0;
+  for (i = 0; i < nfft; i++) {
+    work1[n++] *= scaleinv * greensfn[i];
+    work1[n++] *= scaleinv * greensfn[i];
+  }
+
+  // extra FFTs for per-atom energy/virial
+
+  if (evflag_atom) poisson_peratom();
+
+  // triclinic system
+
+  if (triclinic) {
+    poisson_ik_triclinic();
+    return;
+  }
+
+  // compute gradients of V(r) in each of 3 dims by transformimg -ik*V(k)
+  // FFT leaves data in 3d brick decomposition
+  // copy it into inner portion of vdx,vdy,vdz arrays
+
+  // x direction gradient
+
+  n = 0;
+  for (k = nzlo_fft; k <= nzhi_fft; k++)
+    for (j = nylo_fft; j <= nyhi_fft; j++)
+      for (i = nxlo_fft; i <= nxhi_fft; i++) {
+        work2[n] = fkx[i]*work1[n+1];
+        work2[n+1] = -fkx[i]*work1[n];
+        n += 2;
+      }
+
+  fft2->compute(work2,work2,-1);
+
+  n = 0;
+  for (k = nzlo_in; k <= nzhi_in; k++)
+    for (j = nylo_in; j <= nyhi_in; j++)
+      for (i = nxlo_in; i <= nxhi_in; i++) {
+        vdx_brick[k][j][i] = work2[n];
+        n += 2;
+      }
+
+  // y direction gradient
+
+  n = 0;
+  for (k = nzlo_fft; k <= nzhi_fft; k++)
+    for (j = nylo_fft; j <= nyhi_fft; j++)
+      for (i = nxlo_fft; i <= nxhi_fft; i++) {
+        work2[n] = fky[j]*work1[n+1];
+        work2[n+1] = -fky[j]*work1[n];
+        n += 2;
+      }
+
+  fft2->compute(work2,work2,-1);
+
+  n = 0;
+  for (k = nzlo_in; k <= nzhi_in; k++)
+    for (j = nylo_in; j <= nyhi_in; j++)
+      for (i = nxlo_in; i <= nxhi_in; i++) {
+        vdy_brick[k][j][i] = work2[n];
+        n += 2;
+      }
+
+  // z direction gradient
+
+  n = 0;
+  for (k = nzlo_fft; k <= nzhi_fft; k++)
+    for (j = nylo_fft; j <= nyhi_fft; j++)
+      for (i = nxlo_fft; i <= nxhi_fft; i++) {
+        work2[n] = fkz[k]*work1[n+1];
+        work2[n+1] = -fkz[k]*work1[n];
+        n += 2;
+      }
+
+  fft2->compute(work2,work2,-1);
+
+  n = 0;
+  for (k = nzlo_in; k <= nzhi_in; k++)
+    for (j = nylo_in; j <= nyhi_in; j++)
+      for (i = nxlo_in; i <= nxhi_in; i++) {
+        vdz_brick[k][j][i] = work2[n];
+        n += 2;
+      }
+}
+
+/* ----------------------------------------------------------------------
+   FFT-based Poisson solver for ik for a triclinic system
+------------------------------------------------------------------------- */
+
+void PPPM::poisson_ik_triclinic()
+{
+  int i,j,k,n;
+
+  // compute gradients of V(r) in each of 3 dims by transformimg -ik*V(k)
+  // FFT leaves data in 3d brick decomposition
+  // copy it into inner portion of vdx,vdy,vdz arrays
+
+  // x direction gradient
+
+  n = 0;
+  for (i = 0; i < nfft; i++) {
+    work2[n] = fkx[i]*work1[n+1];
+    work2[n+1] = -fkx[i]*work1[n];
+    n += 2;
+  }
+
+  fft2->compute(work2,work2,-1);
+
+  n = 0;
+  for (k = nzlo_in; k <= nzhi_in; k++)
+    for (j = nylo_in; j <= nyhi_in; j++)
+      for (i = nxlo_in; i <= nxhi_in; i++) {
+        vdx_brick[k][j][i] = work2[n];
+        n += 2;
+      }
+
+  // y direction gradient
+
+  n = 0;
+  for (i = 0; i < nfft; i++) {
+    work2[n] = fky[i]*work1[n+1];
+    work2[n+1] = -fky[i]*work1[n];
+    n += 2;
+  }
+
+  fft2->compute(work2,work2,-1);
+
+  n = 0;
+  for (k = nzlo_in; k <= nzhi_in; k++)
+    for (j = nylo_in; j <= nyhi_in; j++)
+      for (i = nxlo_in; i <= nxhi_in; i++) {
+        vdy_brick[k][j][i] = work2[n];
+        n += 2;
+      }
+
+  // z direction gradient
+
+  n = 0;
+  for (i = 0; i < nfft; i++) {
+    work2[n] = fkz[i]*work1[n+1];
+    work2[n+1] = -fkz[i]*work1[n];
+    n += 2;
+  }
+
+  fft2->compute(work2,work2,-1);
+
+  n = 0;
+  for (k = nzlo_in; k <= nzhi_in; k++)
+    for (j = nylo_in; j <= nyhi_in; j++)
+      for (i = nxlo_in; i <= nxhi_in; i++) {
+        vdz_brick[k][j][i] = work2[n];
+        n += 2;
+      }
+}
+
+/* ----------------------------------------------------------------------
+   FFT-based Poisson solver for ad
+------------------------------------------------------------------------- */
+
+void PPPM::poisson_ad()
+{
+  int i,j,k,n;
+  double eng;
+
+  // transform charge density (r -> k)
+
+  n = 0;
+  for (i = 0; i < nfft; i++) {
+    work1[n++] = density_fft[i];
+    work1[n++] = ZEROF;
+  }
+
+  fft1->compute(work1,work1,1);
+
+  // global energy and virial contribution
+
+  double scaleinv = 1.0/(nx_pppm*ny_pppm*nz_pppm);
+  double s2 = scaleinv*scaleinv;
+
+  if (eflag_global || vflag_global) {
+    if (vflag_global) {
+      n = 0;
+      for (i = 0; i < nfft; i++) {
+        eng = s2 * greensfn[i] * (work1[n]*work1[n] + work1[n+1]*work1[n+1]);
+        for (j = 0; j < 6; j++) virial[j] += eng*vg[i][j];
+        if (eflag_global) energy += eng;
+        n += 2;
+      }
+    } else {
+      n = 0;
+      for (i = 0; i < nfft; i++) {
+        energy +=
+          s2 * greensfn[i] * (work1[n]*work1[n] + work1[n+1]*work1[n+1]);
+        n += 2;
+      }
+    }
+  }
+
+  // scale by 1/total-grid-pts to get rho(k)
+  // multiply by Green's function to get V(k)
+
+  n = 0;
+  for (i = 0; i < nfft; i++) {
+    work1[n++] *= scaleinv * greensfn[i];
+    work1[n++] *= scaleinv * greensfn[i];
+  }
+
+  // extra FFTs for per-atom energy/virial
+
+  if (vflag_atom) poisson_peratom();
+
+  n = 0;
+  for (i = 0; i < nfft; i++) {
+    work2[n] = work1[n];
+    work2[n+1] = work1[n+1];
+    n += 2;
+  }
+
+  fft2->compute(work2,work2,-1);
+
+  n = 0;
+  for (k = nzlo_in; k <= nzhi_in; k++)
+    for (j = nylo_in; j <= nyhi_in; j++)
+      for (i = nxlo_in; i <= nxhi_in; i++) {
+        u_brick[k][j][i] = work2[n];
+        n += 2;
+      }
+}
+
+/* ----------------------------------------------------------------------
+   FFT-based Poisson solver for per-atom energy/virial
+------------------------------------------------------------------------- */
+
+void PPPM::poisson_peratom()
+{
+  int i,j,k,n;
+
+  // energy
+
+  if (eflag_atom && differentiation_flag != 1) {
+    n = 0;
+    for (i = 0; i < nfft; i++) {
+      work2[n] = work1[n];
+      work2[n+1] = work1[n+1];
+      n += 2;
+    }
+
+    fft2->compute(work2,work2,-1);
+
+    n = 0;
+    for (k = nzlo_in; k <= nzhi_in; k++)
+      for (j = nylo_in; j <= nyhi_in; j++)
+        for (i = nxlo_in; i <= nxhi_in; i++) {
+          u_brick[k][j][i] = work2[n];
+          n += 2;
+        }
+  }
+
+  // 6 components of virial in v0 thru v5
+
+  if (!vflag_atom) return;
+
+  n = 0;
+  for (i = 0; i < nfft; i++) {
+    work2[n] = work1[n]*vg[i][0];
+    work2[n+1] = work1[n+1]*vg[i][0];
+    n += 2;
+  }
+
+  fft2->compute(work2,work2,-1);
+
+  n = 0;
+  for (k = nzlo_in; k <= nzhi_in; k++)
+    for (j = nylo_in; j <= nyhi_in; j++)
+      for (i = nxlo_in; i <= nxhi_in; i++) {
+        v0_brick[k][j][i] = work2[n];
+        n += 2;
+      }
+
+  n = 0;
+  for (i = 0; i < nfft; i++) {
+    work2[n] = work1[n]*vg[i][1];
+    work2[n+1] = work1[n+1]*vg[i][1];
+    n += 2;
+  }
+
+  fft2->compute(work2,work2,-1);
+
+  n = 0;
+  for (k = nzlo_in; k <= nzhi_in; k++)
+    for (j = nylo_in; j <= nyhi_in; j++)
+      for (i = nxlo_in; i <= nxhi_in; i++) {
+        v1_brick[k][j][i] = work2[n];
+        n += 2;
+      }
+
+  n = 0;
+  for (i = 0; i < nfft; i++) {
+    work2[n] = work1[n]*vg[i][2];
+    work2[n+1] = work1[n+1]*vg[i][2];
+    n += 2;
+  }
+
+  fft2->compute(work2,work2,-1);
+
+  n = 0;
+  for (k = nzlo_in; k <= nzhi_in; k++)
+    for (j = nylo_in; j <= nyhi_in; j++)
+      for (i = nxlo_in; i <= nxhi_in; i++) {
+        v2_brick[k][j][i] = work2[n];
+        n += 2;
+      }
+
+  n = 0;
+  for (i = 0; i < nfft; i++) {
+    work2[n] = work1[n]*vg[i][3];
+    work2[n+1] = work1[n+1]*vg[i][3];
+    n += 2;
+  }
+
+  fft2->compute(work2,work2,-1);
+
+  n = 0;
+  for (k = nzlo_in; k <= nzhi_in; k++)
+    for (j = nylo_in; j <= nyhi_in; j++)
+      for (i = nxlo_in; i <= nxhi_in; i++) {
+        v3_brick[k][j][i] = work2[n];
+        n += 2;
+      }
+
+  n = 0;
+  for (i = 0; i < nfft; i++) {
+    work2[n] = work1[n]*vg[i][4];
+    work2[n+1] = work1[n+1]*vg[i][4];
+    n += 2;
+  }
+
+  fft2->compute(work2,work2,-1);
+
+  n = 0;
+  for (k = nzlo_in; k <= nzhi_in; k++)
+    for (j = nylo_in; j <= nyhi_in; j++)
+      for (i = nxlo_in; i <= nxhi_in; i++) {
+        v4_brick[k][j][i] = work2[n];
+        n += 2;
+      }
+
+  n = 0;
+  for (i = 0; i < nfft; i++) {
+    work2[n] = work1[n]*vg[i][5];
+    work2[n+1] = work1[n+1]*vg[i][5];
+    n += 2;
+  }
+
+  fft2->compute(work2,work2,-1);
+
+  n = 0;
+  for (k = nzlo_in; k <= nzhi_in; k++)
+    for (j = nylo_in; j <= nyhi_in; j++)
+      for (i = nxlo_in; i <= nxhi_in; i++) {
+        v5_brick[k][j][i] = work2[n];
+        n += 2;
+      }
+}
+
+/* ----------------------------------------------------------------------
+   interpolate from grid to get electric field & force on my particles
+------------------------------------------------------------------------- */
+
+void PPPM::fieldforce()
+{
+  if (differentiation_flag == 1) fieldforce_ad();
+  else fieldforce_ik();
+}
+
+/* ----------------------------------------------------------------------
+   interpolate from grid to get electric field & force on my particles for ik
+------------------------------------------------------------------------- */
+
+void PPPM::fieldforce_ik()
+{
+  int i,l,m,n,nx,ny,nz,mx,my,mz;
+  FFT_SCALAR dx,dy,dz,x0,y0,z0;
+  FFT_SCALAR ekx,eky,ekz;
+
+  // loop over my charges, interpolate electric field from nearby grid points
+  // (nx,ny,nz) = global coords of grid pt to "lower left" of charge
+  // (dx,dy,dz) = distance to "lower left" grid pt
+  // (mx,my,mz) = global coords of moving stencil pt
+  // ek = 3 components of E-field on particle
+
+  double *q = atom->q;
+  double **x = atom->x;
+  double **f = atom->f;
+
+  int nlocal = atom->nlocal;
+
+  for (i = 0; i < nlocal; i++) {
+    nx = part2grid[i][0];
+    ny = part2grid[i][1];
+    nz = part2grid[i][2];
+    dx = nx+shiftone - (x[i][0]-boxlo[0])*delxinv;
+    dy = ny+shiftone - (x[i][1]-boxlo[1])*delyinv;
+    dz = nz+shiftone - (x[i][2]-boxlo[2])*delzinv;
+
+    compute_rho1d(dx,dy,dz);
+
+    ekx = eky = ekz = ZEROF;
+    for (n = nlower; n <= nupper; n++) {
+      mz = n+nz;
+      z0 = rho1d[2][n];
+      for (m = nlower; m <= nupper; m++) {
+        my = m+ny;
+        y0 = z0*rho1d[1][m];
+        for (l = nlower; l <= nupper; l++) {
+          mx = l+nx;
+          x0 = y0*rho1d[0][l];
+          ekx -= x0*vdx_brick[mz][my][mx];
+          eky -= x0*vdy_brick[mz][my][mx];
+          ekz -= x0*vdz_brick[mz][my][mx];
+        }
+      }
+    }
+
+    // convert E-field to force
+
+    const double qfactor = force->qqrd2e * scale * q[i];
+    f[i][0] += qfactor*ekx;
+    f[i][1] += qfactor*eky;
+    if (slabflag != 2) f[i][2] += qfactor*ekz;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   interpolate from grid to get electric field & force on my particles for ad
+------------------------------------------------------------------------- */
+
+void PPPM::fieldforce_ad()
+{
+  int i,l,m,n,nx,ny,nz,mx,my,mz;
+  FFT_SCALAR dx,dy,dz;
+  FFT_SCALAR ekx,eky,ekz;
+  double s1,s2,s3;
+  double sf = 0.0;
+  double *prd;
+
+  prd = domain->prd;
+  double xprd = prd[0];
+  double yprd = prd[1];
+  double zprd = prd[2];
+
+  double hx_inv = nx_pppm/xprd;
+  double hy_inv = ny_pppm/yprd;
+  double hz_inv = nz_pppm/zprd;
+
+  // loop over my charges, interpolate electric field from nearby grid points
+  // (nx,ny,nz) = global coords of grid pt to "lower left" of charge
+  // (dx,dy,dz) = distance to "lower left" grid pt
+  // (mx,my,mz) = global coords of moving stencil pt
+  // ek = 3 components of E-field on particle
+
+  double *q = atom->q;
+  double **x = atom->x;
+  double **f = atom->f;
+
+  int nlocal = atom->nlocal;
+
+  for (i = 0; i < nlocal; i++) {
+    nx = part2grid[i][0];
+    ny = part2grid[i][1];
+    nz = part2grid[i][2];
+    dx = nx+shiftone - (x[i][0]-boxlo[0])*delxinv;
+    dy = ny+shiftone - (x[i][1]-boxlo[1])*delyinv;
+    dz = nz+shiftone - (x[i][2]-boxlo[2])*delzinv;
+
+    compute_rho1d(dx,dy,dz);
+    compute_drho1d(dx,dy,dz);
+
+    ekx = eky = ekz = ZEROF;
+    for (n = nlower; n <= nupper; n++) {
+      mz = n+nz;
+      for (m = nlower; m <= nupper; m++) {
+        my = m+ny;
+        for (l = nlower; l <= nupper; l++) {
+          mx = l+nx;
+          ekx += drho1d[0][l]*rho1d[1][m]*rho1d[2][n]*u_brick[mz][my][mx];
+          eky += rho1d[0][l]*drho1d[1][m]*rho1d[2][n]*u_brick[mz][my][mx];
+          ekz += rho1d[0][l]*rho1d[1][m]*drho1d[2][n]*u_brick[mz][my][mx];
+        }
+      }
+    }
+    ekx *= hx_inv;
+    eky *= hy_inv;
+    ekz *= hz_inv;
+
+    // convert E-field to force and substract self forces
+
+    const double qfactor = force->qqrd2e * scale;
+
+    s1 = x[i][0]*hx_inv;
+    s2 = x[i][1]*hy_inv;
+    s3 = x[i][2]*hz_inv;
+    sf = sf_coeff[0]*sin(2*MY_PI*s1);
+    sf += sf_coeff[1]*sin(4*MY_PI*s1);
+    sf *= 2*q[i]*q[i];
+    f[i][0] += qfactor*(ekx*q[i] - sf);
+
+    sf = sf_coeff[2]*sin(2*MY_PI*s2);
+    sf += sf_coeff[3]*sin(4*MY_PI*s2);
+    sf *= 2*q[i]*q[i];
+    f[i][1] += qfactor*(eky*q[i] - sf);
+
+
+    sf = sf_coeff[4]*sin(2*MY_PI*s3);
+    sf += sf_coeff[5]*sin(4*MY_PI*s3);
+    sf *= 2*q[i]*q[i];
+    if (slabflag != 2) f[i][2] += qfactor*(ekz*q[i] - sf);
+  }
+}
+
+/* ----------------------------------------------------------------------
+   interpolate from grid to get per-atom energy/virial
+------------------------------------------------------------------------- */
+
+void PPPM::fieldforce_peratom()
+{
+  int i,l,m,n,nx,ny,nz,mx,my,mz;
+  FFT_SCALAR dx,dy,dz,x0,y0,z0;
+  FFT_SCALAR u,v0,v1,v2,v3,v4,v5;
+
+  // loop over my charges, interpolate from nearby grid points
+  // (nx,ny,nz) = global coords of grid pt to "lower left" of charge
+  // (dx,dy,dz) = distance to "lower left" grid pt
+  // (mx,my,mz) = global coords of moving stencil pt
+
+  double *q = atom->q;
+  double **x = atom->x;
+
+  int nlocal = atom->nlocal;
+
+  for (i = 0; i < nlocal; i++) {
+    nx = part2grid[i][0];
+    ny = part2grid[i][1];
+    nz = part2grid[i][2];
+    dx = nx+shiftone - (x[i][0]-boxlo[0])*delxinv;
+    dy = ny+shiftone - (x[i][1]-boxlo[1])*delyinv;
+    dz = nz+shiftone - (x[i][2]-boxlo[2])*delzinv;
+
+    compute_rho1d(dx,dy,dz);
+
+    u = v0 = v1 = v2 = v3 = v4 = v5 = ZEROF;
+    for (n = nlower; n <= nupper; n++) {
+      mz = n+nz;
+      z0 = rho1d[2][n];
+      for (m = nlower; m <= nupper; m++) {
+        my = m+ny;
+        y0 = z0*rho1d[1][m];
+        for (l = nlower; l <= nupper; l++) {
+          mx = l+nx;
+          x0 = y0*rho1d[0][l];
+          if (eflag_atom) u += x0*u_brick[mz][my][mx];
+          if (vflag_atom) {
+            v0 += x0*v0_brick[mz][my][mx];
+            v1 += x0*v1_brick[mz][my][mx];
+            v2 += x0*v2_brick[mz][my][mx];
+            v3 += x0*v3_brick[mz][my][mx];
+            v4 += x0*v4_brick[mz][my][mx];
+            v5 += x0*v5_brick[mz][my][mx];
+          }
+        }
+      }
+    }
+
+    if (eflag_atom) eatom[i] += q[i]*u;
+    if (vflag_atom) {
+      vatom[i][0] += q[i]*v0;
+      vatom[i][1] += q[i]*v1;
+      vatom[i][2] += q[i]*v2;
+      vatom[i][3] += q[i]*v3;
+      vatom[i][4] += q[i]*v4;
+      vatom[i][5] += q[i]*v5;
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   pack own values to buf to send to another proc
+------------------------------------------------------------------------- */
+
+void PPPM::pack_forward(int flag, FFT_SCALAR *buf, int nlist, int *list)
+{
+  int n = 0;
+
+  if (flag == FORWARD_IK) {
+    FFT_SCALAR *xsrc = &vdx_brick[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *ysrc = &vdy_brick[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *zsrc = &vdz_brick[nzlo_out][nylo_out][nxlo_out];
+    for (int i = 0; i < nlist; i++) {
+      buf[n++] = xsrc[list[i]];
+      buf[n++] = ysrc[list[i]];
+      buf[n++] = zsrc[list[i]];
+    }
+  } else if (flag == FORWARD_AD) {
+    FFT_SCALAR *src = &u_brick[nzlo_out][nylo_out][nxlo_out];
+    for (int i = 0; i < nlist; i++)
+      buf[i] = src[list[i]];
+  } else if (flag == FORWARD_IK_PERATOM) {
+    FFT_SCALAR *esrc = &u_brick[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v0src = &v0_brick[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v1src = &v1_brick[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v2src = &v2_brick[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v3src = &v3_brick[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v4src = &v4_brick[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v5src = &v5_brick[nzlo_out][nylo_out][nxlo_out];
+    for (int i = 0; i < nlist; i++) {
+      if (eflag_atom) buf[n++] = esrc[list[i]];
+      if (vflag_atom) {
+        buf[n++] = v0src[list[i]];
+        buf[n++] = v1src[list[i]];
+        buf[n++] = v2src[list[i]];
+        buf[n++] = v3src[list[i]];
+        buf[n++] = v4src[list[i]];
+        buf[n++] = v5src[list[i]];
+      }
+    }
+  } else if (flag == FORWARD_AD_PERATOM) {
+    FFT_SCALAR *v0src = &v0_brick[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v1src = &v1_brick[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v2src = &v2_brick[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v3src = &v3_brick[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v4src = &v4_brick[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v5src = &v5_brick[nzlo_out][nylo_out][nxlo_out];
+    for (int i = 0; i < nlist; i++) {
+      buf[n++] = v0src[list[i]];
+      buf[n++] = v1src[list[i]];
+      buf[n++] = v2src[list[i]];
+      buf[n++] = v3src[list[i]];
+      buf[n++] = v4src[list[i]];
+      buf[n++] = v5src[list[i]];
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   unpack another proc's own values from buf and set own ghost values
+------------------------------------------------------------------------- */
+
+void PPPM::unpack_forward(int flag, FFT_SCALAR *buf, int nlist, int *list)
+{
+  int n = 0;
+
+  if (flag == FORWARD_IK) {
+    FFT_SCALAR *xdest = &vdx_brick[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *ydest = &vdy_brick[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *zdest = &vdz_brick[nzlo_out][nylo_out][nxlo_out];
+    for (int i = 0; i < nlist; i++) {
+      xdest[list[i]] = buf[n++];
+      ydest[list[i]] = buf[n++];
+      zdest[list[i]] = buf[n++];
+    }
+  } else if (flag == FORWARD_AD) {
+    FFT_SCALAR *dest = &u_brick[nzlo_out][nylo_out][nxlo_out];
+    for (int i = 0; i < nlist; i++)
+      dest[list[i]] = buf[i];
+  } else if (flag == FORWARD_IK_PERATOM) {
+    FFT_SCALAR *esrc = &u_brick[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v0src = &v0_brick[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v1src = &v1_brick[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v2src = &v2_brick[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v3src = &v3_brick[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v4src = &v4_brick[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v5src = &v5_brick[nzlo_out][nylo_out][nxlo_out];
+    for (int i = 0; i < nlist; i++) {
+      if (eflag_atom) esrc[list[i]] = buf[n++];
+      if (vflag_atom) {
+        v0src[list[i]] = buf[n++];
+        v1src[list[i]] = buf[n++];
+        v2src[list[i]] = buf[n++];
+        v3src[list[i]] = buf[n++];
+        v4src[list[i]] = buf[n++];
+        v5src[list[i]] = buf[n++];
+      }
+    }
+  } else if (flag == FORWARD_AD_PERATOM) {
+    FFT_SCALAR *v0src = &v0_brick[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v1src = &v1_brick[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v2src = &v2_brick[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v3src = &v3_brick[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v4src = &v4_brick[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v5src = &v5_brick[nzlo_out][nylo_out][nxlo_out];
+    for (int i = 0; i < nlist; i++) {
+      v0src[list[i]] = buf[n++];
+      v1src[list[i]] = buf[n++];
+      v2src[list[i]] = buf[n++];
+      v3src[list[i]] = buf[n++];
+      v4src[list[i]] = buf[n++];
+      v5src[list[i]] = buf[n++];
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   pack ghost values into buf to send to another proc
+------------------------------------------------------------------------- */
+
+void PPPM::pack_reverse(int flag, FFT_SCALAR *buf, int nlist, int *list)
+{
+  if (flag == REVERSE_RHO) {
+    FFT_SCALAR *src = &density_brick[nzlo_out][nylo_out][nxlo_out];
+    for (int i = 0; i < nlist; i++)
+      buf[i] = src[list[i]];
+  }
+}
+
+/* ----------------------------------------------------------------------
+   unpack another proc's ghost values from buf and add to own values
+------------------------------------------------------------------------- */
+
+void PPPM::unpack_reverse(int flag, FFT_SCALAR *buf, int nlist, int *list)
+{
+  if (flag == REVERSE_RHO) {
+    FFT_SCALAR *dest = &density_brick[nzlo_out][nylo_out][nxlo_out];
+    for (int i = 0; i < nlist; i++)
+      dest[list[i]] += buf[i];
+  } 
+}
+
+/* ----------------------------------------------------------------------
+   map nprocs to NX by NY grid as PX by PY procs - return optimal px,py
+------------------------------------------------------------------------- */
+
+void PPPM::procs2grid2d(int nprocs, int nx, int ny, int *px, int *py)
+{
+  // loop thru all possible factorizations of nprocs
+  // surf = surface area of largest proc sub-domain
+  // innermost if test minimizes surface area and surface/volume ratio
+
+  int bestsurf = 2 * (nx + ny);
+  int bestboxx = 0;
+  int bestboxy = 0;
+
+  int boxx,boxy,surf,ipx,ipy;
+
+  ipx = 1;
+  while (ipx <= nprocs) {
+    if (nprocs % ipx == 0) {
+      ipy = nprocs/ipx;
+      boxx = nx/ipx;
+      if (nx % ipx) boxx++;
+      boxy = ny/ipy;
+      if (ny % ipy) boxy++;
+      surf = boxx + boxy;
+      if (surf < bestsurf ||
+          (surf == bestsurf && boxx*boxy > bestboxx*bestboxy)) {
+        bestsurf = surf;
+        bestboxx = boxx;
+        bestboxy = boxy;
+        *px = ipx;
+        *py = ipy;
+      }
+    }
+    ipx++;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   charge assignment into rho1d
+   dx,dy,dz = distance of particle from "lower left" grid point
+------------------------------------------------------------------------- */
+
+void PPPM::compute_rho1d(const FFT_SCALAR &dx, const FFT_SCALAR &dy,
+                         const FFT_SCALAR &dz)
+{
+  int k,l;
+  FFT_SCALAR r1,r2,r3;
+
+  for (k = (1-order)/2; k <= order/2; k++) {
+    r1 = r2 = r3 = ZEROF;
+
+    for (l = order-1; l >= 0; l--) {
+      r1 = rho_coeff[l][k] + r1*dx;
+      r2 = rho_coeff[l][k] + r2*dy;
+      r3 = rho_coeff[l][k] + r3*dz;
+    }
+    rho1d[0][k] = r1;
+    rho1d[1][k] = r2;
+    rho1d[2][k] = r3;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   charge assignment into drho1d
+   dx,dy,dz = distance of particle from "lower left" grid point
+------------------------------------------------------------------------- */
+
+void PPPM::compute_drho1d(const FFT_SCALAR &dx, const FFT_SCALAR &dy,
+                          const FFT_SCALAR &dz)
+{
+  int k,l;
+  FFT_SCALAR r1,r2,r3;
+
+  for (k = (1-order)/2; k <= order/2; k++) {
+    r1 = r2 = r3 = ZEROF;
+
+    for (l = order-2; l >= 0; l--) {
+      r1 = drho_coeff[l][k] + r1*dx;
+      r2 = drho_coeff[l][k] + r2*dy;
+      r3 = drho_coeff[l][k] + r3*dz;
+    }
+    drho1d[0][k] = r1;
+    drho1d[1][k] = r2;
+    drho1d[2][k] = r3;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   generate coeffients for the weight function of order n
+
+              (n-1)
+  Wn(x) =     Sum    wn(k,x) , Sum is over every other integer
+           k=-(n-1)
+  For k=-(n-1),-(n-1)+2, ....., (n-1)-2,n-1
+      k is odd integers if n is even and even integers if n is odd
+              ---
+             | n-1
+             | Sum a(l,j)*(x-k/2)**l   if abs(x-k/2) < 1/2
+  wn(k,x) = <  l=0
+             |
+             |  0                       otherwise
+              ---
+  a coeffients are packed into the array rho_coeff to eliminate zeros
+  rho_coeff(l,((k+mod(n+1,2))/2) = a(l,k)
+------------------------------------------------------------------------- */
+
+void PPPM::compute_rho_coeff()
+{
+  int j,k,l,m;
+  FFT_SCALAR s;
+
+  FFT_SCALAR **a;
+  memory->create2d_offset(a,order,-order,order,"pppm:a");
+
+  for (k = -order; k <= order; k++)
+    for (l = 0; l < order; l++)
+      a[l][k] = 0.0;
+
+  a[0][0] = 1.0;
+  for (j = 1; j < order; j++) {
+    for (k = -j; k <= j; k += 2) {
+      s = 0.0;
+      for (l = 0; l < j; l++) {
+        a[l+1][k] = (a[l][k+1]-a[l][k-1]) / (l+1);
+#ifdef FFT_SINGLE
+        s += powf(0.5,(float) l+1) *
+          (a[l][k-1] + powf(-1.0,(float) l) * a[l][k+1]) / (l+1);
+#else
+        s += pow(0.5,(double) l+1) *
+          (a[l][k-1] + pow(-1.0,(double) l) * a[l][k+1]) / (l+1);
+#endif
+      }
+      a[0][k] = s;
+    }
+  }
+
+  m = (1-order)/2;
+  for (k = -(order-1); k < order; k += 2) {
+    for (l = 0; l < order; l++)
+      rho_coeff[l][m] = a[l][k];
+    for (l = 1; l < order; l++)
+      drho_coeff[l-1][m] = l*a[l][k];
+    m++;
+  }
+
+  memory->destroy2d_offset(a,-order);
+}
+
+/* ----------------------------------------------------------------------
+   Slab-geometry correction term to dampen inter-slab interactions between
+   periodically repeating slabs.  Yields good approximation to 2D Ewald if
+   adequate empty space is left between repeating slabs (J. Chem. Phys.
+   111, 3155).  Slabs defined here to be parallel to the xy plane.
+------------------------------------------------------------------------- */
+
+void PPPM::slabcorr()
+{
+  // compute local contribution to global dipole moment
+
+  double *q = atom->q;
+  double **x = atom->x;
+  int nlocal = atom->nlocal;
+
+  double dipole = 0.0;
+  for (int i = 0; i < nlocal; i++) dipole += q[i]*x[i][2];
+
+  // sum local contributions to get global dipole moment
+
+  double dipole_all;
+  MPI_Allreduce(&dipole,&dipole_all,1,MPI_DOUBLE,MPI_SUM,world);
+
+  // compute corrections
+
+  const double e_slabcorr = MY_2PI*dipole_all*dipole_all/volume;
+  const double qscale = force->qqrd2e * scale;
+
+  if (eflag_global) energy += qscale * e_slabcorr;
+
+  // per-atom energy
+
+  if (eflag_atom) {
+    double efact = MY_2PI*dipole_all/volume;
+    for (int i = 0; i < nlocal; i++) eatom[i] += qscale * q[i]*x[i][2]*efact;
+  }
+
+  // add on force corrections
+
+  double ffact = -4.0*MY_PI*dipole_all/volume;
+  double **f = atom->f;
+
+  for (int i = 0; i < nlocal; i++) f[i][2] += qscale * q[i]*ffact;
+}
+
+/* ----------------------------------------------------------------------
+   perform and time the 1d FFTs required for N timesteps
+------------------------------------------------------------------------- */
+
+int PPPM::timing_1d(int n, double &time1d)
+{
+  double time1,time2;
+
+  for (int i = 0; i < 2*nfft_both; i++) work1[i] = ZEROF;
+
+  MPI_Barrier(world);
+  time1 = MPI_Wtime();
+
+  for (int i = 0; i < n; i++) {
+    fft1->timing1d(work1,nfft_both,1);
+    fft2->timing1d(work1,nfft_both,-1);
+    if (differentiation_flag != 1) {
+      fft2->timing1d(work1,nfft_both,-1);
+      fft2->timing1d(work1,nfft_both,-1);
+    }
+  }
+
+  MPI_Barrier(world);
+  time2 = MPI_Wtime();
+  time1d = time2 - time1;
+
+  if (differentiation_flag) return 2;
+  return 4;
+}
+
+/* ----------------------------------------------------------------------
+   perform and time the 3d FFTs required for N timesteps
+------------------------------------------------------------------------- */
+
+int PPPM::timing_3d(int n, double &time3d)
+{
+  double time1,time2;
+
+  for (int i = 0; i < 2*nfft_both; i++) work1[i] = ZEROF;
+
+  MPI_Barrier(world);
+  time1 = MPI_Wtime();
+
+  for (int i = 0; i < n; i++) {
+    fft1->compute(work1,work1,1);
+    fft2->compute(work1,work1,-1);
+    if (differentiation_flag != 1) {
+      fft2->compute(work1,work1,-1);
+      fft2->compute(work1,work1,-1);
+    }
+  }
+
+  MPI_Barrier(world);
+  time2 = MPI_Wtime();
+  time3d = time2 - time1;
+
+  if (differentiation_flag) return 2;
+  return 4;
+}
+
+/* ----------------------------------------------------------------------
+   memory usage of local arrays
+------------------------------------------------------------------------- */
+
+double PPPM::memory_usage()
+{
+  double bytes = nmax*3 * sizeof(double);
+  int nbrick = (nxhi_out-nxlo_out+1) * (nyhi_out-nylo_out+1) *
+    (nzhi_out-nzlo_out+1);
+  if (differentiation_flag == 1) {
+    bytes += 2 * nbrick * sizeof(FFT_SCALAR);
+  } else {
+    bytes += 4 * nbrick * sizeof(FFT_SCALAR);
+  }
+  if (triclinic) bytes += 3 * nfft_both * sizeof(double);
+  bytes += 6 * nfft_both * sizeof(double);
+  bytes += nfft_both * sizeof(double);
+  bytes += nfft_both*5 * sizeof(FFT_SCALAR);
+
+  if (peratom_allocate_flag)
+    bytes += 6 * nbrick * sizeof(FFT_SCALAR);
+
+  if (group_allocate_flag) {
+    bytes += 2 * nbrick * sizeof(FFT_SCALAR);
+    bytes += 2 * nfft_both * sizeof(FFT_SCALAR);;
+  }
+
+  bytes += cg->memory_usage();
+
+  return bytes;
+}
+
+/* ----------------------------------------------------------------------
+   group-group interactions
+ ------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   compute the PPPM total long-range force and energy for groups A and B
+ ------------------------------------------------------------------------- */
+
+void PPPM::compute_group_group(int groupbit_A, int groupbit_B, int BA_flag)
+{
+  if (slabflag)
+    error->all(FLERR,"Cannot (yet) use K-space slab "
+               "correction with compute group/group");
+
+  if (differentiation_flag)
+    error->all(FLERR,"Cannot (yet) use 'kspace_modify "
+               "diff ad' with compute group/group");
+
+  if (!group_allocate_flag) allocate_groups();
+
+  // convert atoms from box to lamda coords
+
+  if (triclinic == 0) boxlo = domain->boxlo;
+  else {
+    boxlo = domain->boxlo_lamda;
+    domain->x2lamda(atom->nlocal);
+  }
+
+  e2group = 0; //energy
+  f2group[0] = 0; //force in x-direction
+  f2group[1] = 0; //force in y-direction
+  f2group[2] = 0; //force in z-direction
+
+  // map my particle charge onto my local 3d density grid
+
+  make_rho_groups(groupbit_A,groupbit_B,BA_flag);
+
+  // all procs communicate density values from their ghost cells
+  //   to fully sum contribution in their 3d bricks
+  // remap from 3d decomposition to FFT decomposition
+
+  // temporarily store and switch pointers so we can
+  //  use brick2fft() for groups A and B (without
+  //  writing an additional function)
+
+  FFT_SCALAR ***density_brick_real = density_brick;
+  FFT_SCALAR *density_fft_real = density_fft;
+
+  // group A
+
+  density_brick = density_A_brick;
+  density_fft = density_A_fft;
+
+  cg->reverse_comm(this,REVERSE_RHO);
+  brick2fft();
+
+  // group B
+
+  density_brick = density_B_brick;
+  density_fft = density_B_fft;
+
+  cg->reverse_comm(this,REVERSE_RHO);
+  brick2fft();
+
+  // switch back pointers
+
+  density_brick = density_brick_real;
+  density_fft = density_fft_real;
+
+  // compute potential gradient on my FFT grid and
+  //   portion of group-group energy/force on this proc's FFT grid
+
+  poisson_groups(BA_flag);
+
+  const double qscale = force->qqrd2e * scale;
+
+  // total group A <--> group B energy
+  // self and boundary correction terms are in compute_group_group.cpp
+
+  double e2group_all;
+  MPI_Allreduce(&e2group,&e2group_all,1,MPI_DOUBLE,MPI_SUM,world);
+  e2group = e2group_all;
+
+  e2group *= qscale*0.5*volume;
+
+  // total group A <--> group B force
+
+  double f2group_all[3];
+  MPI_Allreduce(f2group,f2group_all,3,MPI_DOUBLE,MPI_SUM,world);
+
+  for (int i = 0; i < 3; i++) f2group[i] = qscale*volume*f2group_all[i];
+
+  // convert atoms back from lamda to box coords
+
+  if (triclinic) domain->lamda2x(atom->nlocal);
+}
+
+/* ----------------------------------------------------------------------
+ allocate group-group memory that depends on # of K-vectors and order
+ ------------------------------------------------------------------------- */
+
+void PPPM::allocate_groups()
+{
+  group_allocate_flag = 1;
+
+  memory->create3d_offset(density_A_brick,nzlo_out,nzhi_out,nylo_out,nyhi_out,
+                          nxlo_out,nxhi_out,"pppm:density_A_brick");
+  memory->create3d_offset(density_B_brick,nzlo_out,nzhi_out,nylo_out,nyhi_out,
+                          nxlo_out,nxhi_out,"pppm:density_B_brick");
+  memory->create(density_A_fft,nfft_both,"pppm:density_A_fft");
+  memory->create(density_B_fft,nfft_both,"pppm:density_B_fft");
+}
+
+/* ----------------------------------------------------------------------
+ deallocate group-group memory that depends on # of K-vectors and order
+ ------------------------------------------------------------------------- */
+
+void PPPM::deallocate_groups()
+{
+  group_allocate_flag = 0;
+
+  memory->destroy3d_offset(density_A_brick,nzlo_out,nylo_out,nxlo_out);
+  memory->destroy3d_offset(density_B_brick,nzlo_out,nylo_out,nxlo_out);
+  memory->destroy(density_A_fft);
+  memory->destroy(density_B_fft);
+}
+
+/* ----------------------------------------------------------------------
+ create discretized "density" on section of global grid due to my particles
+ density(x,y,z) = charge "density" at grid points of my 3d brick
+ (nxlo:nxhi,nylo:nyhi,nzlo:nzhi) is extent of my brick (including ghosts)
+ in global grid for group-group interactions
+ ------------------------------------------------------------------------- */
+
+void PPPM::make_rho_groups(int groupbit_A, int groupbit_B, int BA_flag)
+{
+  int l,m,n,nx,ny,nz,mx,my,mz;
+  FFT_SCALAR dx,dy,dz,x0,y0,z0;
+
+  // clear 3d density arrays
+
+  memset(&(density_A_brick[nzlo_out][nylo_out][nxlo_out]),0,
+         ngrid*sizeof(FFT_SCALAR));
+
+  memset(&(density_B_brick[nzlo_out][nylo_out][nxlo_out]),0,
+         ngrid*sizeof(FFT_SCALAR));
+
+  // loop over my charges, add their contribution to nearby grid points
+  // (nx,ny,nz) = global coords of grid pt to "lower left" of charge
+  // (dx,dy,dz) = distance to "lower left" grid pt
+  // (mx,my,mz) = global coords of moving stencil pt
+
+  double *q = atom->q;
+  double **x = atom->x;
+  int nlocal = atom->nlocal;
+  int *mask = atom->mask;
+
+  for (int i = 0; i < nlocal; i++) {
+
+    if ((mask[i] & groupbit_A) && (mask[i] & groupbit_B))
+      if (BA_flag) continue;
+
+    if ((mask[i] & groupbit_A) || (mask[i] & groupbit_B)) {
+
+      nx = part2grid[i][0];
+      ny = part2grid[i][1];
+      nz = part2grid[i][2];
+      dx = nx+shiftone - (x[i][0]-boxlo[0])*delxinv;
+      dy = ny+shiftone - (x[i][1]-boxlo[1])*delyinv;
+      dz = nz+shiftone - (x[i][2]-boxlo[2])*delzinv;
+
+      compute_rho1d(dx,dy,dz);
+
+      z0 = delvolinv * q[i];
+      for (n = nlower; n <= nupper; n++) {
+        mz = n+nz;
+        y0 = z0*rho1d[2][n];
+        for (m = nlower; m <= nupper; m++) {
+          my = m+ny;
+          x0 = y0*rho1d[1][m];
+          for (l = nlower; l <= nupper; l++) {
+            mx = l+nx;
+
+            // group A
+
+            if (mask[i] & groupbit_A)
+              density_A_brick[mz][my][mx] += x0*rho1d[0][l];
+
+            // group B
+
+            if (mask[i] & groupbit_B)
+              density_B_brick[mz][my][mx] += x0*rho1d[0][l];
+          }
+        }
+      }
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   FFT-based Poisson solver for group-group interactions
+ ------------------------------------------------------------------------- */
+
+void PPPM::poisson_groups(int BA_flag)
+{
+  int i,j,k,n;
+
+  // reuse memory (already declared)
+
+  FFT_SCALAR *work_A = work1;
+  FFT_SCALAR *work_B = work2;
+
+  // transform charge density (r -> k)
+
+  // group A
+
+  n = 0;
+  for (i = 0; i < nfft; i++) {
+    work_A[n++] = density_A_fft[i];
+    work_A[n++] = ZEROF;
+  }
+
+  fft1->compute(work_A,work_A,1);
+
+  // group B
+
+  n = 0;
+  for (i = 0; i < nfft; i++) {
+    work_B[n++] = density_B_fft[i];
+    work_B[n++] = ZEROF;
+  }
+
+  fft1->compute(work_B,work_B,1);
+
+  // group-group energy and force contribution,
+  //  keep everything in reciprocal space so
+  //  no inverse FFTs needed
+
+  double scaleinv = 1.0/(nx_pppm*ny_pppm*nz_pppm);
+  double s2 = scaleinv*scaleinv;
+
+  // energy
+
+  n = 0;
+  for (i = 0; i < nfft; i++) {
+    e2group += s2 * greensfn[i] *
+      (work_A[n]*work_B[n] + work_A[n+1]*work_B[n+1]);
+    n += 2;
+  }
+
+  if (BA_flag) return;
+
+
+  // multiply by Green's function and s2
+  //  (only for work_A so it is not squared below)
+
+  n = 0;
+  for (i = 0; i < nfft; i++) {
+    work_A[n++] *= s2 * greensfn[i];
+    work_A[n++] *= s2 * greensfn[i];
+  }
+
+  // triclinic system
+  
+  if (triclinic) {
+    poisson_groups_triclinic();
+    return;
+  }
+
+  double partial_group;
+
+  // force, x direction
+
+  n = 0;
+  for (k = nzlo_fft; k <= nzhi_fft; k++)
+    for (j = nylo_fft; j <= nyhi_fft; j++)
+      for (i = nxlo_fft; i <= nxhi_fft; i++) {
+        partial_group = work_A[n+1]*work_B[n] - work_A[n]*work_B[n+1];
+        f2group[0] += fkx[i] * partial_group;
+        n += 2;
+      }
+
+  // force, y direction
+
+  n = 0;
+  for (k = nzlo_fft; k <= nzhi_fft; k++)
+    for (j = nylo_fft; j <= nyhi_fft; j++)
+      for (i = nxlo_fft; i <= nxhi_fft; i++) {
+        partial_group = work_A[n+1]*work_B[n] - work_A[n]*work_B[n+1];
+        f2group[1] += fky[j] * partial_group;
+        n += 2;
+      }
+
+  // force, z direction
+
+  n = 0;
+  for (k = nzlo_fft; k <= nzhi_fft; k++)
+    for (j = nylo_fft; j <= nyhi_fft; j++)
+      for (i = nxlo_fft; i <= nxhi_fft; i++) {
+        partial_group = work_A[n+1]*work_B[n] - work_A[n]*work_B[n+1];
+        f2group[2] += fkz[k] * partial_group;
+        n += 2;
+      }
+}
+
+/* ----------------------------------------------------------------------
+   FFT-based Poisson solver for group-group interactions
+   for a triclinic system
+ ------------------------------------------------------------------------- */
+
+void PPPM::poisson_groups_triclinic()
+{
+  int i,j,k,n;
+
+  // reuse memory (already declared)
+
+  FFT_SCALAR *work_A = work1;
+  FFT_SCALAR *work_B = work2;
+
+  double partial_group;
+
+  // force, x direction
+
+  n = 0;
+  for (i = 0; i < nfft; i++) {
+    partial_group = work_A[n+1]*work_B[n] - work_A[n]*work_B[n+1];
+    f2group[0] += fkx[i] * partial_group;
+    n += 2;
+  }
+
+  // force, y direction
+
+  n = 0;
+  for (i = 0; i < nfft; i++) {
+    partial_group = work_A[n+1]*work_B[n] - work_A[n]*work_B[n+1];
+    f2group[1] += fky[i] * partial_group;
+    n += 2;
+  }
+
+  // force, z direction
+
+  n = 0;
+  for (i = 0; i < nfft; i++) {
+    partial_group = work_A[n+1]*work_B[n] - work_A[n]*work_B[n+1];
+    f2group[2] += fkz[i] * partial_group;
+    n += 2;
+  }
+}
diff --git a/src/KSPACE/pppm.h b/src/KSPACE/pppm.h
index 7da6d80560..133d425b6d 100644
--- a/src/KSPACE/pppm.h
+++ b/src/KSPACE/pppm.h
@@ -1,335 +1,335 @@
-/* -*- c++ -*- ----------------------------------------------------------
-   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   http://lammps.sandia.gov, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
-
-   Copyright (2003) Sandia Corporation.  Under the terms of Contract
-   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
-   certain rights in this software.  This software is distributed under
-   the GNU General Public License.
-
-   See the README file in the top-level LAMMPS directory.
-------------------------------------------------------------------------- */
-
-#ifdef KSPACE_CLASS
-
-KSpaceStyle(pppm,PPPM)
-
-#else
-
-#ifndef LMP_PPPM_H
-#define LMP_PPPM_H
-
-#include "lmptype.h"
-#include "mpi.h"
-
-#ifdef FFT_SINGLE
-typedef float FFT_SCALAR;
-#define MPI_FFT_SCALAR MPI_FLOAT
-#else
-typedef double FFT_SCALAR;
-#define MPI_FFT_SCALAR MPI_DOUBLE
-#endif
-
-#include "kspace.h"
-
-namespace LAMMPS_NS {
-
-class PPPM : public KSpace {
- public:
-  PPPM(class LAMMPS *, int, char **);
-  virtual ~PPPM();
-  virtual void init();
-  virtual void setup();
-  void setup_grid();
-  virtual void compute(int, int);
-  virtual int timing_1d(int, double &);
-  virtual int timing_3d(int, double &);
-  virtual double memory_usage();
-
-  virtual void compute_group_group(int, int, int);
-
- protected:
-  int me,nprocs;
-  int nfactors;
-  int *factors;
-  double qsum,qsqsum,q2;
-  double cutoff;
-  double volume;
-  double delxinv,delyinv,delzinv,delvolinv;
-  double h_x,h_y,h_z;
-  double shift,shiftone;
-  int peratom_allocate_flag;
-
-  int nxlo_in,nylo_in,nzlo_in,nxhi_in,nyhi_in,nzhi_in;
-  int nxlo_out,nylo_out,nzlo_out,nxhi_out,nyhi_out,nzhi_out;
-  int nxlo_ghost,nxhi_ghost,nylo_ghost,nyhi_ghost,nzlo_ghost,nzhi_ghost;
-  int nxlo_fft,nylo_fft,nzlo_fft,nxhi_fft,nyhi_fft,nzhi_fft;
-  int nlower,nupper;
-  int ngrid,nfft,nfft_both;
-
-  FFT_SCALAR ***density_brick;
-  FFT_SCALAR ***vdx_brick,***vdy_brick,***vdz_brick;
-  FFT_SCALAR ***u_brick;
-  FFT_SCALAR ***v0_brick,***v1_brick,***v2_brick;
-  FFT_SCALAR ***v3_brick,***v4_brick,***v5_brick;
-  double *greensfn;
-  double **vg;
-  double *fkx,*fky,*fkz;
-  FFT_SCALAR *density_fft;
-  FFT_SCALAR *work1,*work2;
-
-  double *gf_b;
-  FFT_SCALAR **rho1d,**rho_coeff,**drho1d,**drho_coeff;
-  double *sf_precoeff1, *sf_precoeff2, *sf_precoeff3;
-  double *sf_precoeff4, *sf_precoeff5, *sf_precoeff6;
-  double sf_coeff[6];          // coefficients for calculating ad self-forces
-  double **acons;
-
-  // group-group interactions
-
-  int group_allocate_flag;
-  FFT_SCALAR ***density_A_brick,***density_B_brick;
-  FFT_SCALAR *density_A_fft,*density_B_fft;
-
-  class FFT3d *fft1,*fft2;
-  class Remap *remap;
-  class CommGrid *cg;
-  class CommGrid *cg_peratom;
-
-  int **part2grid;             // storage for particle -> grid mapping
-  int nmax;
-
-  double *boxlo;
-                               // TIP4P settings
-  int typeH,typeO;             // atom types of TIP4P water H and O atoms
-  double qdist;                // distance from O site to negative charge
-  double alpha;                // geometric factor
-  
-  void set_grid_global();
-  void set_grid_local();
-  void adjust_gewald();
-  double newton_raphson_f();
-  double derivf();
-  double final_accuracy();
-
-  virtual void allocate();
-  virtual void allocate_peratom();
-  virtual void deallocate();
-  virtual void deallocate_peratom();
-  int factorable(int);
-  double compute_df_kspace();
-  double estimate_ik_error(double, double, bigint);
-  double compute_qopt();
-  void compute_gf_denom();
-  virtual void compute_gf_ik();
-  virtual void compute_gf_ad();
-  void compute_sf_precoeff();
-  
-  virtual void particle_map();
-  virtual void make_rho();
-  virtual void brick2fft();
-  
-  virtual void poisson();
-  virtual void poisson_ik();
-  virtual void poisson_ad();
-  
-  virtual void fieldforce();
-  virtual void fieldforce_ik();
-  virtual void fieldforce_ad();
-  
-  virtual void poisson_peratom();
-  virtual void fieldforce_peratom();
-  void procs2grid2d(int,int,int,int *, int*);
-  void compute_rho1d(const FFT_SCALAR &, const FFT_SCALAR &,
-                     const FFT_SCALAR &);
-  void compute_drho1d(const FFT_SCALAR &, const FFT_SCALAR &,
-                     const FFT_SCALAR &);
-  void compute_rho_coeff();
-  void slabcorr();
-
-  // grid communication
-
-  virtual void pack_forward(int, FFT_SCALAR *, int, int *);
-  virtual void unpack_forward(int, FFT_SCALAR *, int, int *);
-  virtual void pack_reverse(int, FFT_SCALAR *, int, int *);
-  virtual void unpack_reverse(int, FFT_SCALAR *, int, int *);
-
-  // triclinic
-
-  int triclinic;               // domain settings, orthog or triclinic
-  void setup_triclinic();
-  void compute_gf_ik_triclinic();
-  void poisson_ik_triclinic();
-  void poisson_groups_triclinic();
-
-  // group-group interactions
-
-  virtual void allocate_groups();
-  virtual void deallocate_groups();
-  virtual void make_rho_groups(int, int, int);
-  virtual void poisson_groups(int);
-
-/* ----------------------------------------------------------------------
-   denominator for Hockney-Eastwood Green's function
-     of x,y,z = sin(kx*deltax/2), etc
-
-            inf                 n-1
-   S(n,k) = Sum  W(k+pi*j)**2 = Sum b(l)*(z*z)**l
-           j=-inf               l=0
-
-          = -(z*z)**n /(2n-1)! * (d/dx)**(2n-1) cot(x)  at z = sin(x)
-   gf_b = denominator expansion coeffs
-------------------------------------------------------------------------- */
-
-  inline double gf_denom(const double &x, const double &y,
-                         const double &z) const {
-    double sx,sy,sz;
-    sz = sy = sx = 0.0;
-    for (int l = order-1; l >= 0; l--) {
-      sx = gf_b[l] + sx*x;
-      sy = gf_b[l] + sy*y;
-      sz = gf_b[l] + sz*z;
-    }
-    double s = sx*sy*sz;
-    return s*s;
-  };
-};
-
-}
-
-#endif
-#endif
-
-/* ERROR/WARNING messages:
-
-E: Illegal ... command
-
-Self-explanatory.  Check the input script syntax and compare to the
-documentation for the command.  You can use -echo screen as a
-command-line option when running LAMMPS to see the offending line.
-
-E: Cannot (yet) use PPPM with triclinic box and 'kspace_modify diff ad'
-
-This feature is not yet supported.
-
-E: Cannot (yet) use PPPM with triclinic box and slab correction
-
-This feature is not yet supported.
-
-E: Cannot use PPPM with 2d simulation
-
-The kspace style pppm cannot be used in 2d simulations.  You can use
-2d PPPM in a 3d simulation; see the kspace_modify command.
-
-E: Kspace style requires atom attribute q
-
-The atom style defined does not have these attributes.
-
-E: Cannot use nonperiodic boundaries with PPPM
-
-For kspace style pppm, all 3 dimensions must have periodic boundaries
-unless you use the kspace_modify command to define a 2d slab with a
-non-periodic z dimension.
-
-E: Incorrect boundaries with slab PPPM
-
-Must have periodic x,y dimensions and non-periodic z dimension to use
-2d slab option with PPPM.
-
-E: PPPM order cannot be < 2 or > than %d
-
-This is a limitation of the PPPM implementation in LAMMPS.
-
-E: KSpace style is incompatible with Pair style
-
-Setting a kspace style requires that a pair style with a long-range
-Coulombic or dispersion component be used.
-
-E: Bond and angle potentials must be defined for TIP4P
-
-Cannot use TIP4P pair potential unless bond and angle potentials
-are defined.
-
-E: Bad TIP4P angle type for PPPM/TIP4P
-
-Specified angle type is not valid.
-
-E: Bad TIP4P bond type for PPPM/TIP4P
-
-Specified bond type is not valid.
-
-E: Cannot (yet) use PPPM with triclinic box and TIP4P
-
-This feature is not yet supported.
-
-E: Cannot use kspace solver on system with no charge
-
-No atoms in system have a non-zero charge.
-
-W: System is not charge neutral, net charge = %g
-
-The total charge on all atoms on the system is not 0.0, which
-is not valid for the long-range Coulombic solvers.
-
-W: Reducing PPPM order b/c stencil extends beyond nearest neighbor processor
-
-This may lead to a larger grid than desired.  See the kspace_modify overlap
-command to prevent changing of the PPPM order.
-
-E: PPPM order < minimum allowed order
-
-The default minimum order is 2.  This can be reset by the
-kspace_modify minorder command.
-
-E: PPPM grid stencil extends beyond nearest neighbor processor
-
-This is not allowed if the kspace_modify overlap setting is no.
-
-E: KSpace accuracy must be > 0
-
-The kspace accuracy designated in the input must be greater than zero.
-
-E: Could not compute grid size
-
-The code is unable to compute a grid size consistent with the desired
-accuracy.  This error should not occur for typical problems.  Please
-send an email to the developers.
-
-E: PPPM grid is too large
-
-The global PPPM grid is larger than OFFSET in one or more dimensions.
-OFFSET is currently set to 4096.  You likely need to decrease the
-requested accuracy.
-
-E: Could not compute g_ewald
-
-The Newton-Raphson solver failed to converge to a good value for
-g_ewald.  This error should not occur for typical problems.  Please
-send an email to the developers.
-
-E: Out of range atoms - cannot compute PPPM
-
-One or more atoms are attempting to map their charge to a PPPM grid
-point that is not owned by a processor.  This is likely for one of two
-reasons, both of them bad.  First, it may mean that an atom near the
-boundary of a processor's sub-domain has moved more than 1/2 the
-"neighbor skin distance"_neighbor.html without neighbor lists being
-rebuilt and atoms being migrated to new processors.  This also means
-you may be missing pairwise interactions that need to be computed.
-The solution is to change the re-neighboring criteria via the
-"neigh_modify"_neigh_modify command.  The safest settings are "delay 0
-every 1 check yes".  Second, it may mean that an atom has moved far
-outside a processor's sub-domain or even the entire simulation box.
-This indicates bad physics, e.g. due to highly overlapping atoms, too
-large a timestep, etc.
-
-E: Cannot (yet) use K-space slab correction with compute group/group
-
-This option is not yet supported.
-
-E: Cannot (yet) use 'kspace_modify diff ad' with compute group/group
-
-This option is not yet supported.
-
-*/
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef KSPACE_CLASS
+
+KSpaceStyle(pppm,PPPM)
+
+#else
+
+#ifndef LMP_PPPM_H
+#define LMP_PPPM_H
+
+#include "lmptype.h"
+#include "mpi.h"
+
+#ifdef FFT_SINGLE
+typedef float FFT_SCALAR;
+#define MPI_FFT_SCALAR MPI_FLOAT
+#else
+typedef double FFT_SCALAR;
+#define MPI_FFT_SCALAR MPI_DOUBLE
+#endif
+
+#include "kspace.h"
+
+namespace LAMMPS_NS {
+
+class PPPM : public KSpace {
+ public:
+  PPPM(class LAMMPS *, int, char **);
+  virtual ~PPPM();
+  virtual void init();
+  virtual void setup();
+  void setup_grid();
+  virtual void compute(int, int);
+  virtual int timing_1d(int, double &);
+  virtual int timing_3d(int, double &);
+  virtual double memory_usage();
+
+  virtual void compute_group_group(int, int, int);
+
+ protected:
+  int me,nprocs;
+  int nfactors;
+  int *factors;
+  double qsum,qsqsum,q2;
+  double cutoff;
+  double volume;
+  double delxinv,delyinv,delzinv,delvolinv;
+  double h_x,h_y,h_z;
+  double shift,shiftone;
+  int peratom_allocate_flag;
+
+  int nxlo_in,nylo_in,nzlo_in,nxhi_in,nyhi_in,nzhi_in;
+  int nxlo_out,nylo_out,nzlo_out,nxhi_out,nyhi_out,nzhi_out;
+  int nxlo_ghost,nxhi_ghost,nylo_ghost,nyhi_ghost,nzlo_ghost,nzhi_ghost;
+  int nxlo_fft,nylo_fft,nzlo_fft,nxhi_fft,nyhi_fft,nzhi_fft;
+  int nlower,nupper;
+  int ngrid,nfft,nfft_both;
+
+  FFT_SCALAR ***density_brick;
+  FFT_SCALAR ***vdx_brick,***vdy_brick,***vdz_brick;
+  FFT_SCALAR ***u_brick;
+  FFT_SCALAR ***v0_brick,***v1_brick,***v2_brick;
+  FFT_SCALAR ***v3_brick,***v4_brick,***v5_brick;
+  double *greensfn;
+  double **vg;
+  double *fkx,*fky,*fkz;
+  FFT_SCALAR *density_fft;
+  FFT_SCALAR *work1,*work2;
+
+  double *gf_b;
+  FFT_SCALAR **rho1d,**rho_coeff,**drho1d,**drho_coeff;
+  double *sf_precoeff1, *sf_precoeff2, *sf_precoeff3;
+  double *sf_precoeff4, *sf_precoeff5, *sf_precoeff6;
+  double sf_coeff[6];          // coefficients for calculating ad self-forces
+  double **acons;
+
+  // group-group interactions
+
+  int group_allocate_flag;
+  FFT_SCALAR ***density_A_brick,***density_B_brick;
+  FFT_SCALAR *density_A_fft,*density_B_fft;
+
+  class FFT3d *fft1,*fft2;
+  class Remap *remap;
+  class CommGrid *cg;
+  class CommGrid *cg_peratom;
+
+  int **part2grid;             // storage for particle -> grid mapping
+  int nmax;
+
+  double *boxlo;
+                               // TIP4P settings
+  int typeH,typeO;             // atom types of TIP4P water H and O atoms
+  double qdist;                // distance from O site to negative charge
+  double alpha;                // geometric factor
+  
+  void set_grid_global();
+  void set_grid_local();
+  void adjust_gewald();
+  double newton_raphson_f();
+  double derivf();
+  double final_accuracy();
+
+  virtual void allocate();
+  virtual void allocate_peratom();
+  virtual void deallocate();
+  virtual void deallocate_peratom();
+  int factorable(int);
+  double compute_df_kspace();
+  double estimate_ik_error(double, double, bigint);
+  virtual double compute_qopt();
+  virtual void compute_gf_denom();
+  virtual void compute_gf_ik();
+  virtual void compute_gf_ad();
+  void compute_sf_precoeff();
+  
+  virtual void particle_map();
+  virtual void make_rho();
+  virtual void brick2fft();
+  
+  virtual void poisson();
+  virtual void poisson_ik();
+  virtual void poisson_ad();
+  
+  virtual void fieldforce();
+  virtual void fieldforce_ik();
+  virtual void fieldforce_ad();
+  
+  virtual void poisson_peratom();
+  virtual void fieldforce_peratom();
+  void procs2grid2d(int,int,int,int *, int*);
+  void compute_rho1d(const FFT_SCALAR &, const FFT_SCALAR &,
+                     const FFT_SCALAR &);
+  void compute_drho1d(const FFT_SCALAR &, const FFT_SCALAR &,
+                     const FFT_SCALAR &);
+  void compute_rho_coeff();
+  void slabcorr();
+
+  // grid communication
+
+  virtual void pack_forward(int, FFT_SCALAR *, int, int *);
+  virtual void unpack_forward(int, FFT_SCALAR *, int, int *);
+  virtual void pack_reverse(int, FFT_SCALAR *, int, int *);
+  virtual void unpack_reverse(int, FFT_SCALAR *, int, int *);
+
+  // triclinic
+
+  int triclinic;               // domain settings, orthog or triclinic
+  void setup_triclinic();
+  void compute_gf_ik_triclinic();
+  void poisson_ik_triclinic();
+  void poisson_groups_triclinic();
+
+  // group-group interactions
+
+  virtual void allocate_groups();
+  virtual void deallocate_groups();
+  virtual void make_rho_groups(int, int, int);
+  virtual void poisson_groups(int);
+
+/* ----------------------------------------------------------------------
+   denominator for Hockney-Eastwood Green's function
+     of x,y,z = sin(kx*deltax/2), etc
+
+            inf                 n-1
+   S(n,k) = Sum  W(k+pi*j)**2 = Sum b(l)*(z*z)**l
+           j=-inf               l=0
+
+          = -(z*z)**n /(2n-1)! * (d/dx)**(2n-1) cot(x)  at z = sin(x)
+   gf_b = denominator expansion coeffs
+------------------------------------------------------------------------- */
+
+  inline double gf_denom(const double &x, const double &y,
+                         const double &z) const {
+    double sx,sy,sz;
+    sz = sy = sx = 0.0;
+    for (int l = order-1; l >= 0; l--) {
+      sx = gf_b[l] + sx*x;
+      sy = gf_b[l] + sy*y;
+      sz = gf_b[l] + sz*z;
+    }
+    double s = sx*sy*sz;
+    return s*s;
+  };
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Illegal ... command
+
+Self-explanatory.  Check the input script syntax and compare to the
+documentation for the command.  You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+E: Cannot (yet) use PPPM with triclinic box and 'kspace_modify diff ad'
+
+This feature is not yet supported.
+
+E: Cannot (yet) use PPPM with triclinic box and slab correction
+
+This feature is not yet supported.
+
+E: Cannot use PPPM with 2d simulation
+
+The kspace style pppm cannot be used in 2d simulations.  You can use
+2d PPPM in a 3d simulation; see the kspace_modify command.
+
+E: Kspace style requires atom attribute q
+
+The atom style defined does not have these attributes.
+
+E: Cannot use nonperiodic boundaries with PPPM
+
+For kspace style pppm, all 3 dimensions must have periodic boundaries
+unless you use the kspace_modify command to define a 2d slab with a
+non-periodic z dimension.
+
+E: Incorrect boundaries with slab PPPM
+
+Must have periodic x,y dimensions and non-periodic z dimension to use
+2d slab option with PPPM.
+
+E: PPPM order cannot be < 2 or > than %d
+
+This is a limitation of the PPPM implementation in LAMMPS.
+
+E: KSpace style is incompatible with Pair style
+
+Setting a kspace style requires that a pair style with a long-range
+Coulombic or dispersion component be used.
+
+E: Bond and angle potentials must be defined for TIP4P
+
+Cannot use TIP4P pair potential unless bond and angle potentials
+are defined.
+
+E: Bad TIP4P angle type for PPPM/TIP4P
+
+Specified angle type is not valid.
+
+E: Bad TIP4P bond type for PPPM/TIP4P
+
+Specified bond type is not valid.
+
+E: Cannot (yet) use PPPM with triclinic box and TIP4P
+
+This feature is not yet supported.
+
+E: Cannot use kspace solver on system with no charge
+
+No atoms in system have a non-zero charge.
+
+W: System is not charge neutral, net charge = %g
+
+The total charge on all atoms on the system is not 0.0, which
+is not valid for the long-range Coulombic solvers.
+
+W: Reducing PPPM order b/c stencil extends beyond nearest neighbor processor
+
+This may lead to a larger grid than desired.  See the kspace_modify overlap
+command to prevent changing of the PPPM order.
+
+E: PPPM order < minimum allowed order
+
+The default minimum order is 2.  This can be reset by the
+kspace_modify minorder command.
+
+E: PPPM grid stencil extends beyond nearest neighbor processor
+
+This is not allowed if the kspace_modify overlap setting is no.
+
+E: KSpace accuracy must be > 0
+
+The kspace accuracy designated in the input must be greater than zero.
+
+E: Could not compute grid size
+
+The code is unable to compute a grid size consistent with the desired
+accuracy.  This error should not occur for typical problems.  Please
+send an email to the developers.
+
+E: PPPM grid is too large
+
+The global PPPM grid is larger than OFFSET in one or more dimensions.
+OFFSET is currently set to 4096.  You likely need to decrease the
+requested accuracy.
+
+E: Could not compute g_ewald
+
+The Newton-Raphson solver failed to converge to a good value for
+g_ewald.  This error should not occur for typical problems.  Please
+send an email to the developers.
+
+E: Out of range atoms - cannot compute PPPM
+
+One or more atoms are attempting to map their charge to a PPPM grid
+point that is not owned by a processor.  This is likely for one of two
+reasons, both of them bad.  First, it may mean that an atom near the
+boundary of a processor's sub-domain has moved more than 1/2 the
+"neighbor skin distance"_neighbor.html without neighbor lists being
+rebuilt and atoms being migrated to new processors.  This also means
+you may be missing pairwise interactions that need to be computed.
+The solution is to change the re-neighboring criteria via the
+"neigh_modify"_neigh_modify command.  The safest settings are "delay 0
+every 1 check yes".  Second, it may mean that an atom has moved far
+outside a processor's sub-domain or even the entire simulation box.
+This indicates bad physics, e.g. due to highly overlapping atoms, too
+large a timestep, etc.
+
+E: Cannot (yet) use K-space slab correction with compute group/group
+
+This option is not yet supported.
+
+E: Cannot (yet) use 'kspace_modify diff ad' with compute group/group
+
+This option is not yet supported.
+
+*/
diff --git a/src/kspace.cpp b/src/kspace.cpp
index ddb90c9e45..ed158df815 100644
--- a/src/kspace.cpp
+++ b/src/kspace.cpp
@@ -1,446 +1,447 @@
-/* ----------------------------------------------------------------------
-   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   http://lammps.sandia.gov, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
-
-   Copyright (2003) Sandia Corporation.  Under the terms of Contract
-   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
-   certain rights in this software.  This software is distributed under
-   the GNU General Public License.
-
-   See the README file in the top-level LAMMPS directory.
-------------------------------------------------------------------------- */
-
-#include "stdlib.h"
-#include "string.h"
-#include "kspace.h"
-#include "atom.h"
-#include "comm.h"
-#include "force.h"
-#include "pair.h"
-#include "memory.h"
-#include "atom_masks.h"
-#include "error.h"
-#include "suffix.h"
-#include "domain.h"
-
-using namespace LAMMPS_NS;
-
-/* ---------------------------------------------------------------------- */
-
-KSpace::KSpace(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
-{
-  energy = 0.0;
-  virial[0] = virial[1] = virial[2] = virial[3] = virial[4] = virial[5] = 0.0;
-
-  triclinic_support = 1;
-  ewaldflag = pppmflag = msmflag = dispersionflag = tip4pflag = dipoleflag = 0;
-  compute_flag = 1;
-  group_group_enable = 0;
-
-  order = 5;
-  gridflag = 0;
-  gewaldflag = 0;
-  minorder = 2;
-  overlap_allowed = 1;
-  fftbench = 1;
-
-  order_6 = 5;
-  gridflag_6 = 0;
-  gewaldflag_6 = 0;
-    
-  slabflag = 0;
-  differentiation_flag = 0;
-  slab_volfactor = 1;
-  suffix_flag = Suffix::NONE;
-  adjust_cutoff_flag = 1;
-
-  accuracy_absolute = -1.0;
-  two_charge_force = force->qqr2e *
-    (force->qelectron * force->qelectron) /
-    (force->angstrom * force->angstrom);
-
-  maxeatom = maxvatom = 0;
-  eatom = NULL;
-  vatom = NULL;
-
-  datamask = ALL_MASK;
-  datamask_ext = ALL_MASK;
-
-  memory->create(gcons,7,7,"kspace:gcons");
-  gcons[2][0] = 15.0 / 8.0;
-  gcons[2][1] = -5.0 / 4.0;
-  gcons[2][2] = 3.0 / 8.0;
-  gcons[3][0] = 35.0 / 16.0;
-  gcons[3][1] = -35.0 / 16.0;
-  gcons[3][2] = 21.0 / 16.0;
-  gcons[3][3] = -5.0 / 16.0;
-  gcons[4][0] = 315.0 / 128.0;
-  gcons[4][1] = -105.0 / 32.0;
-  gcons[4][2] = 189.0 / 64.0;
-  gcons[4][3] = -45.0 / 32.0;
-  gcons[4][4] = 35.0 / 128.0;
-  gcons[5][0] = 693.0 / 256.0;
-  gcons[5][1] = -1155.0 / 256.0;
-  gcons[5][2] = 693.0 / 128.0;
-  gcons[5][3] = -495.0 / 128.0;
-  gcons[5][4] = 385.0 / 256.0;
-  gcons[5][5] = -63.0 / 256.0;
-  gcons[6][0] = 3003.0 / 1024.0;
-  gcons[6][1] = -3003.0 / 512.0;
-  gcons[6][2] = 9009.0 / 1024.0;
-  gcons[6][3] = -2145.0 / 256.0;
-  gcons[6][4] = 5005.0 / 1024.0;
-  gcons[6][5] = -819.0 / 512.0;
-  gcons[6][6] = 231.0 / 1024.0;
-
-  memory->create(dgcons,7,6,"kspace:dgcons");
-  dgcons[2][0] = -5.0 / 2.0;
-  dgcons[2][1] = 3.0 / 2.0;
-  dgcons[3][0] = -35.0 / 8.0;
-  dgcons[3][1] = 21.0 / 4.0;
-  dgcons[3][2] = -15.0 / 8.0;
-  dgcons[4][0] = -105.0 / 16.0;
-  dgcons[4][1] = 189.0 / 16.0;
-  dgcons[4][2] = -135.0 / 16.0;
-  dgcons[4][3] = 35.0 / 16.0;
-  dgcons[5][0] = -1155.0 / 128.0;
-  dgcons[5][1] = 693.0 / 32.0;
-  dgcons[5][2] = -1485.0 / 64.0;
-  dgcons[5][3] = 385.0 / 32.0;
-  dgcons[5][4] = -315.0 / 128.0;
-  dgcons[6][0] = -3003.0 / 256.0;
-  dgcons[6][1] = 9009.0 / 256.0;
-  dgcons[6][2] = -6435.0 / 128.0;
-  dgcons[6][3] = 5005.0 / 128.0;
-  dgcons[6][4] = -4095.0 / 256.0;
-  dgcons[6][5] = 693.0 / 256.0;
-}
-
-/* ---------------------------------------------------------------------- */
-
-KSpace::~KSpace()
-{
-  memory->destroy(eatom);
-  memory->destroy(vatom);
-  memory->destroy(gcons);
-  memory->destroy(dgcons);
-}
-
-/* ---------------------------------------------------------------------- */
-
-void KSpace::triclinic_check()
-{
-  if (domain->triclinic && triclinic_support != 1)
-    error->all(FLERR,"KSpace style does not yet support triclinic geometries");
-}
-
-/* ---------------------------------------------------------------------- */
-
-void KSpace::compute_dummy(int eflag, int vflag)
-{
-  if (eflag || vflag) ev_setup(eflag,vflag);
-  else evflag = evflag_atom = eflag_global = vflag_global =
-         eflag_atom = vflag_atom = 0;
-}
-
-/* ----------------------------------------------------------------------
-   check that pair style is compatible with long-range solver
-------------------------------------------------------------------------- */
-
-void KSpace::pair_check()
-{
-  if (force->pair == NULL)
-    error->all(FLERR,"KSpace solver requires a pair style");
-  if (ewaldflag && force->pair->ewaldflag == 0)
-    error->all(FLERR,"KSpace style is incompatible with Pair style");
-  if (pppmflag && force->pair->pppmflag == 0)
-    error->all(FLERR,"KSpace style is incompatible with Pair style");
-  if (msmflag && force->pair->msmflag == 0)
-    error->all(FLERR,"KSpace style is incompatible with Pair style");
-  if (dispersionflag && force->pair->dispersionflag == 0)
-    error->all(FLERR,"KSpace style is incompatible with Pair style");
-  if (tip4pflag && force->pair->tip4pflag == 0)
-    error->all(FLERR,"KSpace style is incompatible with Pair style");
-  if (dipoleflag && force->pair->dipoleflag == 0)
-    error->all(FLERR,"KSpace style is incompatible with Pair style");
-}
-
-/* ----------------------------------------------------------------------
-   setup for energy, virial computation
-   see integrate::ev_set() for values of eflag (0-3) and vflag (0-6)
-------------------------------------------------------------------------- */
-
-void KSpace::ev_setup(int eflag, int vflag)
-{
-  int i,n;
-
-  evflag = 1;
-
-  eflag_either = eflag;
-  eflag_global = eflag % 2;
-  eflag_atom = eflag / 2;
-
-  vflag_either = vflag;
-  vflag_global = vflag % 4;
-  vflag_atom = vflag / 4;
-
-  if (eflag_atom || vflag_atom) evflag_atom = 1;
-  else evflag_atom = 0;
-
-  // reallocate per-atom arrays if necessary
-
-  if (eflag_atom && atom->nmax > maxeatom) {
-    maxeatom = atom->nmax;
-    memory->destroy(eatom);
-    memory->create(eatom,maxeatom,"kspace:eatom");
-  }
-  if (vflag_atom && atom->nmax > maxvatom) {
-    maxvatom = atom->nmax;
-    memory->destroy(vatom);
-    memory->create(vatom,maxvatom,6,"kspace:vatom");
-  }
-
-  // zero accumulators
-
-  if (eflag_global) energy = 0.0;
-  if (vflag_global) for (i = 0; i < 6; i++) virial[i] = 0.0;
-  if (eflag_atom) {
-    n = atom->nlocal;
-    if (tip4pflag) n += atom->nghost;
-    for (i = 0; i < n; i++) eatom[i] = 0.0;
-  }
-  if (vflag_atom) {
-    n = atom->nlocal;
-    if (tip4pflag) n += atom->nghost;
-    for (i = 0; i < n; i++) {
-      vatom[i][0] = 0.0;
-      vatom[i][1] = 0.0;
-      vatom[i][2] = 0.0;
-      vatom[i][3] = 0.0;
-      vatom[i][4] = 0.0;
-      vatom[i][5] = 0.0;
-    }
-  }
-}
-
-/* ----------------------------------------------------------------------
-   estimate the accuracy of the short-range coulomb tables
-------------------------------------------------------------------------- */
-
-double KSpace::estimate_table_accuracy(double q2_over_sqrt, double spr)
-{
-  double table_accuracy = 0.0;
-  int nctb = force->pair->ncoultablebits;
-  if (nctb) {
-    double empirical_precision[17];
-    empirical_precision[6] =  6.99E-03;
-    empirical_precision[7] =  1.78E-03;
-    empirical_precision[8] =  4.72E-04;
-    empirical_precision[9] =  1.17E-04;
-    empirical_precision[10] = 2.95E-05;
-    empirical_precision[11] = 7.41E-06;
-    empirical_precision[12] = 1.76E-06;
-    empirical_precision[13] = 9.28E-07;
-    empirical_precision[14] = 7.46E-07;
-    empirical_precision[15] = 7.32E-07;
-    empirical_precision[16] = 7.30E-07;
-    if (nctb <= 6) table_accuracy = empirical_precision[6];
-    else if (nctb <= 16) table_accuracy = empirical_precision[nctb];
-    else table_accuracy = empirical_precision[16];
-    table_accuracy *= q2_over_sqrt;
-    if ((table_accuracy > spr) && (comm->me == 0))
-      error->warning(FLERR,"For better accuracy use 'pair_modify table 0'");
-  }
-
-  return table_accuracy;
-}
-
-/* ----------------------------------------------------------------------
-   convert box coords vector to transposed triclinic lamda (0-1) coords
-   vector, lamda = [(H^-1)^T] * v, does not preserve vector magnitude
-   v and lamda can point to same 3-vector
-------------------------------------------------------------------------- */
-
-void KSpace::x2lamdaT(double *v, double *lamda)
-{
-  double *h_inv = domain->h_inv;
-  double lamda_tmp[3];
-
-  lamda_tmp[0] = h_inv[0]*v[0];
-  lamda_tmp[1] = h_inv[5]*v[0] + h_inv[1]*v[1];
-  lamda_tmp[2] = h_inv[4]*v[0] + h_inv[3]*v[1] + h_inv[2]*v[2];
-
-  lamda[0] = lamda_tmp[0];
-  lamda[1] = lamda_tmp[1];
-  lamda[2] = lamda_tmp[2];
-}
-
-/* ----------------------------------------------------------------------
-   convert lamda (0-1) coords vector to transposed box coords vector
-   lamda = (H^T) * v, does not preserve vector magnitude
-   v and lamda can point to same 3-vector
-------------------------------------------------------------------------- */
-
-void KSpace::lamda2xT(double *lamda, double *v)
-{
-  double *h = domain->h;
-  double v_tmp[3];
-
-  v_tmp[0] = h[0]*lamda[0];
-  v_tmp[1] = h[5]*lamda[0] + h[1]*lamda[1];
-  v_tmp[2] = h[4]*lamda[0] + h[3]*lamda[1] + h[2]*lamda[2];
-
-  v[0] = v_tmp[0];
-  v[1] = v_tmp[1];
-  v[2] = v_tmp[2];
-}
-
-/* ----------------------------------------------------------------------
-   convert triclinic lamda (0-1) coords vector to box coords vector
-   v = H * lamda, does not preserve vector magnitude
-   lamda and v can point to same 3-vector
-------------------------------------------------------------------------- */
-
-void KSpace::lamda2xvector(double *lamda, double *v)
-{
-  double *h = domain->h;
-
-  v[0] = h[0]*lamda[0] + h[5]*lamda[1] + h[4]*lamda[2];
-  v[1] = h[1]*lamda[1] + h[3]*lamda[2];
-  v[2] = h[2]*lamda[2];
-}
-
-/* ----------------------------------------------------------------------
-   convert a sphere in box coords to an ellipsoid in lamda (0-1)
-   coords and return the tight (axis-aligned) bounding box, does not 
-   preserve vector magnitude
-   see http://www.loria.fr/~shornus/ellipsoid-bbox.html and
-   http://yiningkarlli.blogspot.com/2013/02/bounding-boxes-for-ellipsoidsfigure.html
-------------------------------------------------------------------------- */
-
-void KSpace::kspacebbox(double r, double *b)
-{
-  double *h = domain->h;
-  double lx,ly,lz,xy,xz,yz;
-  lx = h[0];
-  ly = h[1];
-  lz = h[2];
-  yz = h[3];
-  xz = h[4];
-  xy = h[5];
-
-  b[0] = r*sqrt(ly*ly*lz*lz + ly*ly*xz*xz - 2.0*ly*xy*xz*yz + lz*lz*xy*xy + 
-         xy*xy*yz*yz)/(lx*ly*lz);
-  b[1] = r*sqrt(lz*lz + yz*yz)/(ly*lz);
-  b[2] = r/lz;
-}
-
-/* ----------------------------------------------------------------------
-   modify parameters of the KSpace style
-------------------------------------------------------------------------- */
-
-void KSpace::modify_params(int narg, char **arg)
-{
-  int iarg = 0;
-  while (iarg < narg) {
-    if (strcmp(arg[iarg],"mesh") == 0) {
-      if (iarg+4 > narg) error->all(FLERR,"Illegal kspace_modify command");
-      nx_pppm = nx_msm_max = atoi(arg[iarg+1]);
-      ny_pppm = ny_msm_max = atoi(arg[iarg+2]);
-      nz_pppm = nz_msm_max = atoi(arg[iarg+3]);
-      if (nx_pppm == 0 && ny_pppm == 0 && nz_pppm == 0) gridflag = 0;
-      else gridflag = 1;
-      iarg += 4;
-    } else if (strcmp(arg[iarg],"mesh/disp") == 0) {
-      if (iarg+4 > narg) error->all(FLERR,"Illegal kspace_modify command");
-      nx_pppm_6 = atoi(arg[iarg+1]);
-      ny_pppm_6 = atoi(arg[iarg+2]);
-      nz_pppm_6 = atoi(arg[iarg+3]);
-      if (nx_pppm_6 == 0 || ny_pppm_6 == 0 || nz_pppm_6 == 0) gridflag_6 = 0;
-      else gridflag_6 = 1;
-      iarg += 4;
-    } else if (strcmp(arg[iarg],"order") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal kspace_modify command");
-      order = atoi(arg[iarg+1]);
-      iarg += 2;
-    } else if (strcmp(arg[iarg],"order/disp") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal kspace_modify command");
-      order_6 = atoi(arg[iarg+1]);
-      iarg += 2;
-    } else if (strcmp(arg[iarg],"minorder") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal kspace_modify command");
-      minorder = atoi(arg[iarg+1]);
-      if (minorder < 2) error->all(FLERR,"Illegal kspace_modify command");
-      iarg += 2;
-    } else if (strcmp(arg[iarg],"overlap") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal kspace_modify command");
-      if (strcmp(arg[iarg+1],"yes") == 0) overlap_allowed = 1;
-      else if (strcmp(arg[iarg+1],"no") == 0) overlap_allowed = 0;
-      else error->all(FLERR,"Illegal kspace_modify command");
-      iarg += 2;
-    } else if (strcmp(arg[iarg],"force") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal kspace_modify command");
-      accuracy_absolute = atof(arg[iarg+1]);
-      iarg += 2;
-    } else if (strcmp(arg[iarg],"gewald") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal kspace_modify command");
-      g_ewald = atof(arg[iarg+1]);
-      if (g_ewald == 0.0) gewaldflag = 0;
-      else gewaldflag = 1;
-      iarg += 2;
-    } else if (strcmp(arg[iarg],"gewald/disp") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal kspace_modify command");
-      g_ewald_6 = atof(arg[iarg+1]);
-      if (g_ewald_6 == 0.0) gewaldflag_6 = 0;
-      else gewaldflag_6 = 1;
-      iarg += 2;
-    } else if (strcmp(arg[iarg],"slab") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal kspace_modify command");
-      if (strcmp(arg[iarg+1],"nozforce") == 0) {
-        slabflag = 2;
-      } else {
-        slabflag = 1;
-        slab_volfactor = atof(arg[iarg+1]);
-        if (slab_volfactor <= 1.0)
-          error->all(FLERR,"Bad kspace_modify slab parameter");
-        if (slab_volfactor < 2.0 && comm->me == 0)
-          error->warning(FLERR,"Kspace_modify slab param < 2.0 may "
-                         "cause unphysical behavior");
-      }
-      iarg += 2;
-    } else if (strcmp(arg[iarg],"compute") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal kspace_modify command");
-      if (strcmp(arg[iarg+1],"yes") == 0) compute_flag = 1;
-      else if (strcmp(arg[iarg+1],"no") == 0) compute_flag = 0;
-      else error->all(FLERR,"Illegal kspace_modify command");
-      iarg += 2;
-    } else if (strcmp(arg[iarg],"fftbench") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal kspace_modify command");
-      if (strcmp(arg[iarg+1],"yes") == 0) fftbench = 1;
-      else if (strcmp(arg[iarg+1],"no") == 0) fftbench = 0;
-      else error->all(FLERR,"Illegal kspace_modify command");
-      iarg += 2;
-    } else if (strcmp(arg[iarg],"diff") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal kspace_modify command");
-      if (strcmp(arg[iarg+1],"ad") == 0) differentiation_flag = 1;
-      else if (strcmp(arg[iarg+1],"ik") == 0) differentiation_flag = 0;
-      else error->all(FLERR, "Illegal kspace_modify command");
-      iarg += 2;
-    } else if (strcmp(arg[iarg],"cutoff/adjust") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal kspace_modify command");
-      if (strcmp(arg[iarg+1],"yes") == 0) adjust_cutoff_flag = 1;
-      else if (strcmp(arg[iarg+1],"no") == 0) adjust_cutoff_flag = 0;
-      else error->all(FLERR,"Illegal kspace_modify command");
-      iarg += 2;
-    } else error->all(FLERR,"Illegal kspace_modify command");
-  }
-}
-
-/* ---------------------------------------------------------------------- */
-
-void *KSpace::extract(const char *str)
-{
-  if (strcmp(str,"scale") == 0) return (void *) &scale;
-  return NULL;
-}
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "stdlib.h"
+#include "string.h"
+#include "kspace.h"
+#include "atom.h"
+#include "comm.h"
+#include "force.h"
+#include "pair.h"
+#include "memory.h"
+#include "atom_masks.h"
+#include "error.h"
+#include "suffix.h"
+#include "domain.h"
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+KSpace::KSpace(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
+{
+  energy = 0.0;
+  virial[0] = virial[1] = virial[2] = virial[3] = virial[4] = virial[5] = 0.0;
+
+  triclinic_support = 1;
+  ewaldflag = pppmflag = msmflag = dispersionflag = tip4pflag = dipoleflag = 0;
+  compute_flag = 1;
+  group_group_enable = 0;
+  stagger_flag = 0;
+
+  order = 5;
+  gridflag = 0;
+  gewaldflag = 0;
+  minorder = 2;
+  overlap_allowed = 1;
+  fftbench = 1;
+
+  order_6 = 5;
+  gridflag_6 = 0;
+  gewaldflag_6 = 0;
+    
+  slabflag = 0;
+  differentiation_flag = 0;
+  slab_volfactor = 1;
+  suffix_flag = Suffix::NONE;
+  adjust_cutoff_flag = 1;
+
+  accuracy_absolute = -1.0;
+  two_charge_force = force->qqr2e *
+    (force->qelectron * force->qelectron) /
+    (force->angstrom * force->angstrom);
+
+  maxeatom = maxvatom = 0;
+  eatom = NULL;
+  vatom = NULL;
+
+  datamask = ALL_MASK;
+  datamask_ext = ALL_MASK;
+
+  memory->create(gcons,7,7,"kspace:gcons");
+  gcons[2][0] = 15.0 / 8.0;
+  gcons[2][1] = -5.0 / 4.0;
+  gcons[2][2] = 3.0 / 8.0;
+  gcons[3][0] = 35.0 / 16.0;
+  gcons[3][1] = -35.0 / 16.0;
+  gcons[3][2] = 21.0 / 16.0;
+  gcons[3][3] = -5.0 / 16.0;
+  gcons[4][0] = 315.0 / 128.0;
+  gcons[4][1] = -105.0 / 32.0;
+  gcons[4][2] = 189.0 / 64.0;
+  gcons[4][3] = -45.0 / 32.0;
+  gcons[4][4] = 35.0 / 128.0;
+  gcons[5][0] = 693.0 / 256.0;
+  gcons[5][1] = -1155.0 / 256.0;
+  gcons[5][2] = 693.0 / 128.0;
+  gcons[5][3] = -495.0 / 128.0;
+  gcons[5][4] = 385.0 / 256.0;
+  gcons[5][5] = -63.0 / 256.0;
+  gcons[6][0] = 3003.0 / 1024.0;
+  gcons[6][1] = -3003.0 / 512.0;
+  gcons[6][2] = 9009.0 / 1024.0;
+  gcons[6][3] = -2145.0 / 256.0;
+  gcons[6][4] = 5005.0 / 1024.0;
+  gcons[6][5] = -819.0 / 512.0;
+  gcons[6][6] = 231.0 / 1024.0;
+
+  memory->create(dgcons,7,6,"kspace:dgcons");
+  dgcons[2][0] = -5.0 / 2.0;
+  dgcons[2][1] = 3.0 / 2.0;
+  dgcons[3][0] = -35.0 / 8.0;
+  dgcons[3][1] = 21.0 / 4.0;
+  dgcons[3][2] = -15.0 / 8.0;
+  dgcons[4][0] = -105.0 / 16.0;
+  dgcons[4][1] = 189.0 / 16.0;
+  dgcons[4][2] = -135.0 / 16.0;
+  dgcons[4][3] = 35.0 / 16.0;
+  dgcons[5][0] = -1155.0 / 128.0;
+  dgcons[5][1] = 693.0 / 32.0;
+  dgcons[5][2] = -1485.0 / 64.0;
+  dgcons[5][3] = 385.0 / 32.0;
+  dgcons[5][4] = -315.0 / 128.0;
+  dgcons[6][0] = -3003.0 / 256.0;
+  dgcons[6][1] = 9009.0 / 256.0;
+  dgcons[6][2] = -6435.0 / 128.0;
+  dgcons[6][3] = 5005.0 / 128.0;
+  dgcons[6][4] = -4095.0 / 256.0;
+  dgcons[6][5] = 693.0 / 256.0;
+}
+
+/* ---------------------------------------------------------------------- */
+
+KSpace::~KSpace()
+{
+  memory->destroy(eatom);
+  memory->destroy(vatom);
+  memory->destroy(gcons);
+  memory->destroy(dgcons);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void KSpace::triclinic_check()
+{
+  if (domain->triclinic && triclinic_support != 1)
+    error->all(FLERR,"KSpace style does not yet support triclinic geometries");
+}
+
+/* ---------------------------------------------------------------------- */
+
+void KSpace::compute_dummy(int eflag, int vflag)
+{
+  if (eflag || vflag) ev_setup(eflag,vflag);
+  else evflag = evflag_atom = eflag_global = vflag_global =
+         eflag_atom = vflag_atom = 0;
+}
+
+/* ----------------------------------------------------------------------
+   check that pair style is compatible with long-range solver
+------------------------------------------------------------------------- */
+
+void KSpace::pair_check()
+{
+  if (force->pair == NULL)
+    error->all(FLERR,"KSpace solver requires a pair style");
+  if (ewaldflag && force->pair->ewaldflag == 0)
+    error->all(FLERR,"KSpace style is incompatible with Pair style");
+  if (pppmflag && force->pair->pppmflag == 0)
+    error->all(FLERR,"KSpace style is incompatible with Pair style");
+  if (msmflag && force->pair->msmflag == 0)
+    error->all(FLERR,"KSpace style is incompatible with Pair style");
+  if (dispersionflag && force->pair->dispersionflag == 0)
+    error->all(FLERR,"KSpace style is incompatible with Pair style");
+  if (tip4pflag && force->pair->tip4pflag == 0)
+    error->all(FLERR,"KSpace style is incompatible with Pair style");
+  if (dipoleflag && force->pair->dipoleflag == 0)
+    error->all(FLERR,"KSpace style is incompatible with Pair style");
+}
+
+/* ----------------------------------------------------------------------
+   setup for energy, virial computation
+   see integrate::ev_set() for values of eflag (0-3) and vflag (0-6)
+------------------------------------------------------------------------- */
+
+void KSpace::ev_setup(int eflag, int vflag)
+{
+  int i,n;
+
+  evflag = 1;
+
+  eflag_either = eflag;
+  eflag_global = eflag % 2;
+  eflag_atom = eflag / 2;
+
+  vflag_either = vflag;
+  vflag_global = vflag % 4;
+  vflag_atom = vflag / 4;
+
+  if (eflag_atom || vflag_atom) evflag_atom = 1;
+  else evflag_atom = 0;
+
+  // reallocate per-atom arrays if necessary
+
+  if (eflag_atom && atom->nmax > maxeatom) {
+    maxeatom = atom->nmax;
+    memory->destroy(eatom);
+    memory->create(eatom,maxeatom,"kspace:eatom");
+  }
+  if (vflag_atom && atom->nmax > maxvatom) {
+    maxvatom = atom->nmax;
+    memory->destroy(vatom);
+    memory->create(vatom,maxvatom,6,"kspace:vatom");
+  }
+
+  // zero accumulators
+
+  if (eflag_global) energy = 0.0;
+  if (vflag_global) for (i = 0; i < 6; i++) virial[i] = 0.0;
+  if (eflag_atom) {
+    n = atom->nlocal;
+    if (tip4pflag) n += atom->nghost;
+    for (i = 0; i < n; i++) eatom[i] = 0.0;
+  }
+  if (vflag_atom) {
+    n = atom->nlocal;
+    if (tip4pflag) n += atom->nghost;
+    for (i = 0; i < n; i++) {
+      vatom[i][0] = 0.0;
+      vatom[i][1] = 0.0;
+      vatom[i][2] = 0.0;
+      vatom[i][3] = 0.0;
+      vatom[i][4] = 0.0;
+      vatom[i][5] = 0.0;
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   estimate the accuracy of the short-range coulomb tables
+------------------------------------------------------------------------- */
+
+double KSpace::estimate_table_accuracy(double q2_over_sqrt, double spr)
+{
+  double table_accuracy = 0.0;
+  int nctb = force->pair->ncoultablebits;
+  if (nctb) {
+    double empirical_precision[17];
+    empirical_precision[6] =  6.99E-03;
+    empirical_precision[7] =  1.78E-03;
+    empirical_precision[8] =  4.72E-04;
+    empirical_precision[9] =  1.17E-04;
+    empirical_precision[10] = 2.95E-05;
+    empirical_precision[11] = 7.41E-06;
+    empirical_precision[12] = 1.76E-06;
+    empirical_precision[13] = 9.28E-07;
+    empirical_precision[14] = 7.46E-07;
+    empirical_precision[15] = 7.32E-07;
+    empirical_precision[16] = 7.30E-07;
+    if (nctb <= 6) table_accuracy = empirical_precision[6];
+    else if (nctb <= 16) table_accuracy = empirical_precision[nctb];
+    else table_accuracy = empirical_precision[16];
+    table_accuracy *= q2_over_sqrt;
+    if ((table_accuracy > spr) && (comm->me == 0))
+      error->warning(FLERR,"For better accuracy use 'pair_modify table 0'");
+  }
+
+  return table_accuracy;
+}
+
+/* ----------------------------------------------------------------------
+   convert box coords vector to transposed triclinic lamda (0-1) coords
+   vector, lamda = [(H^-1)^T] * v, does not preserve vector magnitude
+   v and lamda can point to same 3-vector
+------------------------------------------------------------------------- */
+
+void KSpace::x2lamdaT(double *v, double *lamda)
+{
+  double *h_inv = domain->h_inv;
+  double lamda_tmp[3];
+
+  lamda_tmp[0] = h_inv[0]*v[0];
+  lamda_tmp[1] = h_inv[5]*v[0] + h_inv[1]*v[1];
+  lamda_tmp[2] = h_inv[4]*v[0] + h_inv[3]*v[1] + h_inv[2]*v[2];
+
+  lamda[0] = lamda_tmp[0];
+  lamda[1] = lamda_tmp[1];
+  lamda[2] = lamda_tmp[2];
+}
+
+/* ----------------------------------------------------------------------
+   convert lamda (0-1) coords vector to transposed box coords vector
+   lamda = (H^T) * v, does not preserve vector magnitude
+   v and lamda can point to same 3-vector
+------------------------------------------------------------------------- */
+
+void KSpace::lamda2xT(double *lamda, double *v)
+{
+  double *h = domain->h;
+  double v_tmp[3];
+
+  v_tmp[0] = h[0]*lamda[0];
+  v_tmp[1] = h[5]*lamda[0] + h[1]*lamda[1];
+  v_tmp[2] = h[4]*lamda[0] + h[3]*lamda[1] + h[2]*lamda[2];
+
+  v[0] = v_tmp[0];
+  v[1] = v_tmp[1];
+  v[2] = v_tmp[2];
+}
+
+/* ----------------------------------------------------------------------
+   convert triclinic lamda (0-1) coords vector to box coords vector
+   v = H * lamda, does not preserve vector magnitude
+   lamda and v can point to same 3-vector
+------------------------------------------------------------------------- */
+
+void KSpace::lamda2xvector(double *lamda, double *v)
+{
+  double *h = domain->h;
+
+  v[0] = h[0]*lamda[0] + h[5]*lamda[1] + h[4]*lamda[2];
+  v[1] = h[1]*lamda[1] + h[3]*lamda[2];
+  v[2] = h[2]*lamda[2];
+}
+
+/* ----------------------------------------------------------------------
+   convert a sphere in box coords to an ellipsoid in lamda (0-1)
+   coords and return the tight (axis-aligned) bounding box, does not 
+   preserve vector magnitude
+   see http://www.loria.fr/~shornus/ellipsoid-bbox.html and
+   http://yiningkarlli.blogspot.com/2013/02/bounding-boxes-for-ellipsoidsfigure.html
+------------------------------------------------------------------------- */
+
+void KSpace::kspacebbox(double r, double *b)
+{
+  double *h = domain->h;
+  double lx,ly,lz,xy,xz,yz;
+  lx = h[0];
+  ly = h[1];
+  lz = h[2];
+  yz = h[3];
+  xz = h[4];
+  xy = h[5];
+
+  b[0] = r*sqrt(ly*ly*lz*lz + ly*ly*xz*xz - 2.0*ly*xy*xz*yz + lz*lz*xy*xy + 
+         xy*xy*yz*yz)/(lx*ly*lz);
+  b[1] = r*sqrt(lz*lz + yz*yz)/(ly*lz);
+  b[2] = r/lz;
+}
+
+/* ----------------------------------------------------------------------
+   modify parameters of the KSpace style
+------------------------------------------------------------------------- */
+
+void KSpace::modify_params(int narg, char **arg)
+{
+  int iarg = 0;
+  while (iarg < narg) {
+    if (strcmp(arg[iarg],"mesh") == 0) {
+      if (iarg+4 > narg) error->all(FLERR,"Illegal kspace_modify command");
+      nx_pppm = nx_msm_max = atoi(arg[iarg+1]);
+      ny_pppm = ny_msm_max = atoi(arg[iarg+2]);
+      nz_pppm = nz_msm_max = atoi(arg[iarg+3]);
+      if (nx_pppm == 0 && ny_pppm == 0 && nz_pppm == 0) gridflag = 0;
+      else gridflag = 1;
+      iarg += 4;
+    } else if (strcmp(arg[iarg],"mesh/disp") == 0) {
+      if (iarg+4 > narg) error->all(FLERR,"Illegal kspace_modify command");
+      nx_pppm_6 = atoi(arg[iarg+1]);
+      ny_pppm_6 = atoi(arg[iarg+2]);
+      nz_pppm_6 = atoi(arg[iarg+3]);
+      if (nx_pppm_6 == 0 || ny_pppm_6 == 0 || nz_pppm_6 == 0) gridflag_6 = 0;
+      else gridflag_6 = 1;
+      iarg += 4;
+    } else if (strcmp(arg[iarg],"order") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal kspace_modify command");
+      order = atoi(arg[iarg+1]);
+      iarg += 2;
+    } else if (strcmp(arg[iarg],"order/disp") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal kspace_modify command");
+      order_6 = atoi(arg[iarg+1]);
+      iarg += 2;
+    } else if (strcmp(arg[iarg],"minorder") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal kspace_modify command");
+      minorder = atoi(arg[iarg+1]);
+      if (minorder < 2) error->all(FLERR,"Illegal kspace_modify command");
+      iarg += 2;
+    } else if (strcmp(arg[iarg],"overlap") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal kspace_modify command");
+      if (strcmp(arg[iarg+1],"yes") == 0) overlap_allowed = 1;
+      else if (strcmp(arg[iarg+1],"no") == 0) overlap_allowed = 0;
+      else error->all(FLERR,"Illegal kspace_modify command");
+      iarg += 2;
+    } else if (strcmp(arg[iarg],"force") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal kspace_modify command");
+      accuracy_absolute = atof(arg[iarg+1]);
+      iarg += 2;
+    } else if (strcmp(arg[iarg],"gewald") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal kspace_modify command");
+      g_ewald = atof(arg[iarg+1]);
+      if (g_ewald == 0.0) gewaldflag = 0;
+      else gewaldflag = 1;
+      iarg += 2;
+    } else if (strcmp(arg[iarg],"gewald/disp") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal kspace_modify command");
+      g_ewald_6 = atof(arg[iarg+1]);
+      if (g_ewald_6 == 0.0) gewaldflag_6 = 0;
+      else gewaldflag_6 = 1;
+      iarg += 2;
+    } else if (strcmp(arg[iarg],"slab") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal kspace_modify command");
+      if (strcmp(arg[iarg+1],"nozforce") == 0) {
+        slabflag = 2;
+      } else {
+        slabflag = 1;
+        slab_volfactor = atof(arg[iarg+1]);
+        if (slab_volfactor <= 1.0)
+          error->all(FLERR,"Bad kspace_modify slab parameter");
+        if (slab_volfactor < 2.0 && comm->me == 0)
+          error->warning(FLERR,"Kspace_modify slab param < 2.0 may "
+                         "cause unphysical behavior");
+      }
+      iarg += 2;
+    } else if (strcmp(arg[iarg],"compute") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal kspace_modify command");
+      if (strcmp(arg[iarg+1],"yes") == 0) compute_flag = 1;
+      else if (strcmp(arg[iarg+1],"no") == 0) compute_flag = 0;
+      else error->all(FLERR,"Illegal kspace_modify command");
+      iarg += 2;
+    } else if (strcmp(arg[iarg],"fftbench") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal kspace_modify command");
+      if (strcmp(arg[iarg+1],"yes") == 0) fftbench = 1;
+      else if (strcmp(arg[iarg+1],"no") == 0) fftbench = 0;
+      else error->all(FLERR,"Illegal kspace_modify command");
+      iarg += 2;
+    } else if (strcmp(arg[iarg],"diff") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal kspace_modify command");
+      if (strcmp(arg[iarg+1],"ad") == 0) differentiation_flag = 1;
+      else if (strcmp(arg[iarg+1],"ik") == 0) differentiation_flag = 0;
+      else error->all(FLERR, "Illegal kspace_modify command");
+      iarg += 2;
+    } else if (strcmp(arg[iarg],"cutoff/adjust") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal kspace_modify command");
+      if (strcmp(arg[iarg+1],"yes") == 0) adjust_cutoff_flag = 1;
+      else if (strcmp(arg[iarg+1],"no") == 0) adjust_cutoff_flag = 0;
+      else error->all(FLERR,"Illegal kspace_modify command");
+      iarg += 2;
+    } else error->all(FLERR,"Illegal kspace_modify command");
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void *KSpace::extract(const char *str)
+{
+  if (strcmp(str,"scale") == 0) return (void *) &scale;
+  return NULL;
+}
diff --git a/src/kspace.h b/src/kspace.h
index 2f64e203df..f2c914ee95 100644
--- a/src/kspace.h
+++ b/src/kspace.h
@@ -1,198 +1,200 @@
-/* -*- c++ -*- ----------------------------------------------------------
-   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   http://lammps.sandia.gov, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
-
-   Copyright (2003) Sandia Corporation.  Under the terms of Contract
-   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
-   certain rights in this software.  This software is distributed under
-   the GNU General Public License.
-
-   See the README file in the top-level LAMMPS directory.
-------------------------------------------------------------------------- */
-
-#ifndef LMP_KSPACE_H
-#define LMP_KSPACE_H
-
-#include "pointers.h"
-
-#ifdef FFT_SINGLE
-typedef float FFT_SCALAR;
-#define MPI_FFT_SCALAR MPI_FLOAT
-#else
-typedef double FFT_SCALAR;
-#define MPI_FFT_SCALAR MPI_DOUBLE
-#endif
-
-namespace LAMMPS_NS {
-
-class KSpace : protected Pointers {
-  friend class ThrOMP;
-  friend class FixOMP;
- public:
-  double energy;                 // accumulated energies
-  double energy_1,energy_6;
-  double virial[6];              // accumlated virial
-  double *eatom,**vatom;         // accumulated per-atom energy/virial
-  double e2group;                // accumulated group-group energy
-  double f2group[3];             // accumulated group-group force
-  int triclinic_support;         // 1 if supports triclinic geometries
-
-  int ewaldflag;                 // 1 if a Ewald solver
-  int pppmflag;                  // 1 if a PPPM solver
-  int msmflag;                   // 1 if a MSM solver
-  int dispersionflag;            // 1 if a LJ/dispersion solver
-  int tip4pflag;                 // 1 if a TIP4P solver
-  int dipoleflag;                // 1 if a dipole solver
-  int differentiation_flag;
-  int slabflag;
-  double slab_volfactor;
-
-  int order,order_6;
-  double accuracy;                  // accuracy of KSpace solver (force units)
-  double accuracy_absolute;         // user-specifed accuracy in force units
-  double accuracy_relative;         // user-specified dimensionless accuracy
-                                    // accurary = acc_rel * two_charge_force
-  double two_charge_force;          // force in user units of two point
-                                    // charges separated by 1 Angstrom
-
-  double g_ewald,g_ewald_6;
-  int nx_pppm,ny_pppm,nz_pppm;           // global FFT grid for Coulombics
-  int nx_pppm_6,ny_pppm_6,nz_pppm_6;     // global FFT grid for dispersion
-  int nx_msm_max,ny_msm_max,nz_msm_max;
-
-  int group_group_enable;         // 1 if style supports group/group calculation
-
-  unsigned int datamask;
-  unsigned int datamask_ext;
-
-  int compute_flag;               // 0 if skip compute()
-  int fftbench;                   // 0 if skip FFT timing
-
-  KSpace(class LAMMPS *, int, char **);
-  virtual ~KSpace();
-  void triclinic_check();
-  void modify_params(int, char **);
-  void *extract(const char *);
-  void compute_dummy(int, int);
-
-  // triclinic
-
-  void x2lamdaT(double *, double *);
-  void lamda2xT(double *, double *);
-  void lamda2xvector(double *, double *);
-  void kspacebbox(double, double *);
-
-  // general child-class methods
-
-  virtual void init() = 0;
-  virtual void setup() = 0;
-  virtual void setup_grid() {};
-  virtual void compute(int, int) = 0;
-  virtual void compute_group_group(int, int, int) {};
-
-  virtual void pack_forward(int, FFT_SCALAR *, int, int *) {};
-  virtual void unpack_forward(int, FFT_SCALAR *, int, int *) {};
-  virtual void pack_reverse(int, FFT_SCALAR *, int, int *) {};
-  virtual void unpack_reverse(int, FFT_SCALAR *, int, int *) {};
-
-  virtual int timing(int, double &, double &) {return 0;}
-  virtual int timing_1d(int, double &) {return 0;}
-  virtual int timing_3d(int, double &) {return 0;}
-  virtual double memory_usage() {return 0.0;}
-
-/* ----------------------------------------------------------------------
-   compute gamma for MSM and pair styles
-   see Eq 4 from Parallel Computing 35 (2009) 164–177
-------------------------------------------------------------------------- */
-
-  double gamma(const double &rho) const {
-    if (rho <= 1.0) {
-      const int split_order = order/2;
-      const double rho2 = rho*rho;
-      double g = gcons[split_order][0];
-      double rho_n = rho2;
-      for (int n=1; n<=split_order; n++) {
-        g += gcons[split_order][n]*rho_n;
-        rho_n *= rho2;
-      }
-      return g;
-    } else
-      return (1.0/rho);
-  }
-
-/* ----------------------------------------------------------------------
-   compute the derivative of gamma for MSM and pair styles
-   see Eq 4 from Parallel Computing 35 (2009) 164-177
-------------------------------------------------------------------------- */
-
-  double dgamma(const double &rho) const {
-    if (rho <= 1.0) {
-      const int split_order = order/2;
-      const double rho2 = rho*rho;
-      double dg = dgcons[split_order][0]*rho;
-      double rho_n = rho*rho2;
-      for (int n=1; n= 2.0.
-
-W: Kspace_modify slab param < 2.0 may cause unphysical behavior
-
-The kspace_modify slab parameter should be larger to insure periodic
-grids padded with empty space do not overlap.
-
-*/
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifndef LMP_KSPACE_H
+#define LMP_KSPACE_H
+
+#include "pointers.h"
+
+#ifdef FFT_SINGLE
+typedef float FFT_SCALAR;
+#define MPI_FFT_SCALAR MPI_FLOAT
+#else
+typedef double FFT_SCALAR;
+#define MPI_FFT_SCALAR MPI_DOUBLE
+#endif
+
+namespace LAMMPS_NS {
+
+class KSpace : protected Pointers {
+  friend class ThrOMP;
+  friend class FixOMP;
+ public:
+  double energy;                 // accumulated energies
+  double energy_1,energy_6;
+  double virial[6];              // accumlated virial
+  double *eatom,**vatom;         // accumulated per-atom energy/virial
+  double e2group;                // accumulated group-group energy
+  double f2group[3];             // accumulated group-group force
+  int triclinic_support;         // 1 if supports triclinic geometries
+
+  int ewaldflag;                 // 1 if a Ewald solver
+  int pppmflag;                  // 1 if a PPPM solver
+  int msmflag;                   // 1 if a MSM solver
+  int dispersionflag;            // 1 if a LJ/dispersion solver
+  int tip4pflag;                 // 1 if a TIP4P solver
+  int dipoleflag;                // 1 if a dipole solver
+  int differentiation_flag;
+  int slabflag;
+  double slab_volfactor;
+
+  int order,order_6;
+  double accuracy;                  // accuracy of KSpace solver (force units)
+  double accuracy_absolute;         // user-specifed accuracy in force units
+  double accuracy_relative;         // user-specified dimensionless accuracy
+                                    // accurary = acc_rel * two_charge_force
+  double two_charge_force;          // force in user units of two point
+                                    // charges separated by 1 Angstrom
+
+  double g_ewald,g_ewald_6;
+  int nx_pppm,ny_pppm,nz_pppm;           // global FFT grid for Coulombics
+  int nx_pppm_6,ny_pppm_6,nz_pppm_6;     // global FFT grid for dispersion
+  int nx_msm_max,ny_msm_max,nz_msm_max;
+
+  int group_group_enable;         // 1 if style supports group/group calculation
+
+  unsigned int datamask;
+  unsigned int datamask_ext;
+
+  int compute_flag;               // 0 if skip compute()
+  int fftbench;                   // 0 if skip FFT timing
+
+  int stagger_flag;               // 1 if using staggered PPPM grids
+
+  KSpace(class LAMMPS *, int, char **);
+  virtual ~KSpace();
+  void triclinic_check();
+  void modify_params(int, char **);
+  void *extract(const char *);
+  void compute_dummy(int, int);
+
+  // triclinic
+
+  void x2lamdaT(double *, double *);
+  void lamda2xT(double *, double *);
+  void lamda2xvector(double *, double *);
+  void kspacebbox(double, double *);
+
+  // general child-class methods
+
+  virtual void init() = 0;
+  virtual void setup() = 0;
+  virtual void setup_grid() {};
+  virtual void compute(int, int) = 0;
+  virtual void compute_group_group(int, int, int) {};
+
+  virtual void pack_forward(int, FFT_SCALAR *, int, int *) {};
+  virtual void unpack_forward(int, FFT_SCALAR *, int, int *) {};
+  virtual void pack_reverse(int, FFT_SCALAR *, int, int *) {};
+  virtual void unpack_reverse(int, FFT_SCALAR *, int, int *) {};
+
+  virtual int timing(int, double &, double &) {return 0;}
+  virtual int timing_1d(int, double &) {return 0;}
+  virtual int timing_3d(int, double &) {return 0;}
+  virtual double memory_usage() {return 0.0;}
+
+/* ----------------------------------------------------------------------
+   compute gamma for MSM and pair styles
+   see Eq 4 from Parallel Computing 35 (2009) 164–177
+------------------------------------------------------------------------- */
+
+  double gamma(const double &rho) const {
+    if (rho <= 1.0) {
+      const int split_order = order/2;
+      const double rho2 = rho*rho;
+      double g = gcons[split_order][0];
+      double rho_n = rho2;
+      for (int n=1; n<=split_order; n++) {
+        g += gcons[split_order][n]*rho_n;
+        rho_n *= rho2;
+      }
+      return g;
+    } else
+      return (1.0/rho);
+  }
+
+/* ----------------------------------------------------------------------
+   compute the derivative of gamma for MSM and pair styles
+   see Eq 4 from Parallel Computing 35 (2009) 164-177
+------------------------------------------------------------------------- */
+
+  double dgamma(const double &rho) const {
+    if (rho <= 1.0) {
+      const int split_order = order/2;
+      const double rho2 = rho*rho;
+      double dg = dgcons[split_order][0]*rho;
+      double rho_n = rho*rho2;
+      for (int n=1; n= 2.0.
+
+W: Kspace_modify slab param < 2.0 may cause unphysical behavior
+
+The kspace_modify slab parameter should be larger to insure periodic
+grids padded with empty space do not overlap.
+
+*/

From c0afb45368f7a6bedc0d293d0dad4e606837ddfe Mon Sep 17 00:00:00 2001
From: sjplimp 
Date: Thu, 27 Jun 2013 23:50:40 +0000
Subject: [PATCH 29/38] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@10131
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/KSPACE/pppm_stagger.cpp | 996 ++++++++++++++++++++++++++++++++++++
 src/KSPACE/pppm_stagger.h   | 109 ++++
 2 files changed, 1105 insertions(+)
 create mode 100755 src/KSPACE/pppm_stagger.cpp
 create mode 100755 src/KSPACE/pppm_stagger.h

diff --git a/src/KSPACE/pppm_stagger.cpp b/src/KSPACE/pppm_stagger.cpp
new file mode 100755
index 0000000000..08bbd6e7dd
--- /dev/null
+++ b/src/KSPACE/pppm_stagger.cpp
@@ -0,0 +1,996 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Stan Moore (Sandia)
+------------------------------------------------------------------------- */
+
+#include "lmptype.h"
+#include "mpi.h"
+#include "string.h"
+#include "stdio.h"
+#include "stdlib.h"
+#include "math.h"
+#include "pppm_stagger.h"
+#include "atom.h"
+#include "commgrid.h"
+#include "force.h"
+#include "domain.h"
+#include "memory.h"
+#include "error.h"
+
+#include "math_const.h"
+#include "math_special.h"
+
+using namespace LAMMPS_NS;
+using namespace MathConst;
+using namespace MathSpecial;
+
+#define OFFSET 16384
+#define EPS_HOC 1.0e-7
+
+enum{REVERSE_RHO};
+enum{FORWARD_IK,FORWARD_AD,FORWARD_IK_PERATOM,FORWARD_AD_PERATOM};
+
+#ifdef FFT_SINGLE
+#define ZEROF 0.0f
+#define ONEF  1.0f
+#else
+#define ZEROF 0.0
+#define ONEF  1.0
+#endif
+
+/* ---------------------------------------------------------------------- */
+
+PPPMStagger::PPPMStagger(LAMMPS *lmp, int narg, char **arg) : PPPM(lmp, narg, arg)
+{
+  if (narg < 1) error->all(FLERR,"Illegal kspace_style pppm/stagger command");
+  stagger_flag = 1;
+  group_group_enable = 0;
+
+  memory->create(gf_b2,8,7,"pppm_stagger:gf_b2");
+  gf_b2[1][0] = 1.0;
+  gf_b2[2][0] = 5.0 / 6.0;
+  gf_b2[2][1] = 1.0 / 6.0;
+  gf_b2[3][0] = 61.0 / 120.0;
+  gf_b2[3][1] = 29.0 / 60.0;
+  gf_b2[3][2] = 1.0 / 120.0;
+  gf_b2[4][0] = 277.0 / 1008.0;
+  gf_b2[4][1] = 1037.0 / 1680.0;
+  gf_b2[4][2] = 181.0 / 1680.00;
+  gf_b2[4][3] = 1.0 / 5040.0;
+  gf_b2[5][0] = 50521.0 / 362880.0;
+  gf_b2[5][1] = 7367.0 / 12960.0;
+  gf_b2[5][2] = 16861.0 / 60480.0;
+  gf_b2[5][3] = 1229.0 / 90720.0;
+  gf_b2[5][4] = 1.0 / 362880.0;
+  gf_b2[6][0] = 540553.0 / 7983360.0;
+  gf_b2[6][1] = 17460701.0 / 39916800.0;
+  gf_b2[6][2] = 8444893.0 / 19958400.0;
+  gf_b2[6][3] = 1409633.0 / 19958400.0;
+  gf_b2[6][4] = 44281.0 / 39916800.0;
+  gf_b2[6][5] = 1.0 / 39916800.0;
+  gf_b2[7][0] = 199360981.0 / 6227020800.0;
+  gf_b2[7][1] = 103867703.0 / 345945600.0;
+  gf_b2[7][2] = 66714163.0 / 138378240.0;
+  gf_b2[7][3] = 54085121.0 / 311351040.0;
+  gf_b2[7][4] = 1640063.0 / 138378240.0;
+  gf_b2[7][5] = 671.0 / 10483200.0;
+  gf_b2[7][6] = 1.0 / 6227020800.0;
+}
+
+/* ----------------------------------------------------------------------
+   free all memory
+------------------------------------------------------------------------- */
+
+PPPMStagger::~PPPMStagger()
+{
+  memory->destroy(gf_b2);
+}
+
+/* ----------------------------------------------------------------------
+   called once before run
+------------------------------------------------------------------------- */
+
+void PPPMStagger::init()
+{
+  // error check
+
+  if (domain->triclinic)
+   error->all(FLERR,"Cannot (yet) use kspace_style pppm/stagger with triclinic systems");
+
+  PPPM::init();
+}
+
+/* ----------------------------------------------------------------------
+   compute the PPPM long-range force, energy, virial
+------------------------------------------------------------------------- */
+
+void PPPMStagger::compute(int eflag, int vflag)
+{
+  int i,j;
+
+  // set energy/virial flags
+  // invoke allocate_peratom() if needed for first time
+
+  if (eflag || vflag) ev_setup(eflag,vflag);
+  else evflag = evflag_atom = eflag_global = vflag_global =
+         eflag_atom = vflag_atom = 0;
+
+  if (evflag_atom && !peratom_allocate_flag) {
+    allocate_peratom();
+    cg_peratom->ghost_notify();
+    cg_peratom->setup();
+  }
+
+  // convert atoms from box to lamda coords
+
+  if (triclinic == 0) boxlo = domain->boxlo;
+  else {
+    boxlo = domain->boxlo_lamda;
+    domain->x2lamda(atom->nlocal);
+  }
+
+  // extend size of per-atom arrays if necessary
+
+  if (atom->nlocal > nmax) {
+    memory->destroy(part2grid);
+    nmax = atom->nmax;
+    memory->create(part2grid,nmax,3,"pppm:part2grid");
+  }
+
+  nstagger = 2;
+
+  stagger = 0.0;
+  for (int n=0; nreverse_comm(this,REVERSE_RHO);
+    brick2fft();
+
+    // compute potential gradient on my FFT grid and
+    //   portion of e_long on this proc's FFT grid
+    // return gradients (electric fields) in 3d brick decomposition
+    // also performs per-atom calculations via poisson_peratom()
+
+    poisson();
+
+    // all procs communicate E-field values
+    // to fill ghost cells surrounding their 3d bricks
+    
+    if (differentiation_flag == 1) cg->forward_comm(this,FORWARD_AD);
+    else cg->forward_comm(this,FORWARD_IK);
+
+    // extra per-atom energy/virial communication
+
+    if (evflag_atom) {
+      if (differentiation_flag == 1 && vflag_atom) 
+        cg_peratom->forward_comm(this,FORWARD_AD_PERATOM);
+      else if (differentiation_flag == 0)
+        cg_peratom->forward_comm(this,FORWARD_IK_PERATOM);
+    }
+
+    // calculate the force on my particles
+
+    fieldforce();
+
+    // extra per-atom energy/virial communication
+
+    if (evflag_atom) fieldforce_peratom();
+
+    stagger += 1.0/float(nstagger);
+  }
+
+  // sum global energy across procs and add in volume-dependent term
+
+  const double qscale = force->qqrd2e * scale;
+
+  if (eflag_global) {
+    double energy_all;
+    MPI_Allreduce(&energy,&energy_all,1,MPI_DOUBLE,MPI_SUM,world);
+    energy = energy_all;
+
+    energy *= 0.5*volume/float(nstagger);
+    energy -= g_ewald*qsqsum/MY_PIS +
+      MY_PI2*qsum*qsum / (g_ewald*g_ewald*volume);
+    energy *= qscale;
+  }
+
+  // sum global virial across procs
+
+  if (vflag_global) {
+    double virial_all[6];
+    MPI_Allreduce(virial,virial_all,6,MPI_DOUBLE,MPI_SUM,world);
+    for (i = 0; i < 6; i++) virial[i] = 0.5*qscale*volume*virial_all[i]/float(nstagger);
+  }
+
+  // per-atom energy/virial
+  // energy includes self-energy correction
+  // notal accounts for TIP4P tallying eatom/vatom for ghost atoms
+
+  if (evflag_atom) {
+    double *q = atom->q;
+    int nlocal = atom->nlocal;
+    int ntotal = nlocal;
+    if (tip4pflag) ntotal += atom->nghost;
+
+    if (eflag_atom) {
+      for (i = 0; i < nlocal; i++) {
+        eatom[i] *= 0.5;
+        eatom[i] -= g_ewald*q[i]*q[i]/MY_PIS + MY_PI2*q[i]*qsum /
+          (g_ewald*g_ewald*volume);
+        eatom[i] *= qscale;
+      }
+      for (i = nlocal; i < ntotal; i++) eatom[i] *= 0.5*qscale;
+    }
+
+    if (vflag_atom) {
+      for (i = 0; i < ntotal; i++)
+        for (j = 0; j < 6; j++) vatom[i][j] *= 0.5*qscale;
+    }
+  }
+
+  // 2d slab correction
+
+  if (slabflag == 1) slabcorr();
+
+  // convert atoms back from lamda to box coords
+
+  if (triclinic) domain->lamda2x(atom->nlocal);
+}
+
+/* ----------------------------------------------------------------------
+   compute qopt
+------------------------------------------------------------------------- */
+
+double PPPMStagger::compute_qopt()
+{
+  if (differentiation_flag == 1)
+    return compute_qopt_ad();
+
+  double qopt = 0.0;
+  const double * const prd = domain->prd;
+
+  const double xprd = prd[0];
+  const double yprd = prd[1];
+  const double zprd = prd[2];
+  const double zprd_slab = zprd*slab_volfactor;
+  const double unitkx = (MY_2PI/xprd);
+  const double unitky = (MY_2PI/yprd);
+  const double unitkz = (MY_2PI/zprd_slab);
+
+  double snx,sny,snz;
+  double cnx,cny,cnz;
+  double argx,argy,argz,wx,wy,wz,sx,sy,sz,qx,qy,qz;
+  double sum1,sum2,dot1,dot2;
+  double numerator,denominator;
+  double u1,u2,u3,sqk;
+
+  int k,l,m,n,nx,ny,nz,kper,lper,mper;
+
+  const int nbx = 2;
+  const int nby = 2;
+  const int nbz = 2;
+
+  const int twoorder = 2*order;
+
+  n = 0;
+  for (m = nzlo_fft; m <= nzhi_fft; m++) {
+    mper = m - nz_pppm*(2*m/nz_pppm);
+    snz = square(sin(0.5*unitkz*mper*zprd_slab/nz_pppm));
+    cnz = cos(0.5*unitkz*mper*zprd_slab/nz_pppm);
+
+    for (l = nylo_fft; l <= nyhi_fft; l++) {
+      lper = l - ny_pppm*(2*l/ny_pppm);
+      sny = square(sin(0.5*unitky*lper*yprd/ny_pppm));
+      cny = cos(0.5*unitky*lper*yprd/ny_pppm);
+
+      for (k = nxlo_fft; k <= nxhi_fft; k++) {
+        kper = k - nx_pppm*(2*k/nx_pppm);
+        snx = square(sin(0.5*unitkx*kper*xprd/nx_pppm));
+        cnx = cos(0.5*unitkx*kper*xprd/nx_pppm);
+
+        sqk = square(unitkx*kper) + square(unitky*lper) + square(unitkz*mper);
+
+        if (sqk != 0.0) {
+          numerator = MY_4PI/sqk;
+          denominator = 0.5*(gf_denom(snx,sny,snz) + gf_denom2(cnx,cny,cnz));
+          sum1 = 0.0;
+          sum2 = 0.0;
+
+          for (nx = -nbx; nx <= nbx; nx++) {
+            qx = unitkx*(kper+nx_pppm*nx);
+            sx = exp(-0.25*square(qx/g_ewald));
+            argx = 0.5*qx*xprd/nx_pppm;
+            wx = powsinxx(argx,twoorder);
+
+            for (ny = -nby; ny <= nby; ny++) {
+              qy = unitky*(lper+ny_pppm*ny);
+              sy = exp(-0.25*square(qy/g_ewald));
+              argy = 0.5*qy*yprd/ny_pppm;
+              wy = powsinxx(argy,twoorder);
+
+              for (nz = -nbz; nz <= nbz; nz++) {
+                qz = unitkz*(mper+nz_pppm*nz);
+                sz = exp(-0.25*square(qz/g_ewald));
+                argz = 0.5*qz*zprd_slab/nz_pppm;
+                wz = powsinxx(argz,twoorder);
+
+                dot1 = unitkx*kper*qx + unitky*lper*qy + unitkz*mper*qz;
+                dot2 = qx*qx + qy*qy + qz*qz;
+                u1   = sx*sy*sz;
+                u2   = wx*wy*wz;
+                u3   = numerator*u1*u2*dot1;
+                sum1 += u1*u1*MY_4PI*MY_4PI/dot2;
+                sum2 += u3*u3/dot2;
+              }
+            }
+          }
+          qopt += sum1 - sum2/denominator;
+        }
+      }
+    }
+  }
+  double qopt_all;
+  MPI_Allreduce(&qopt,&qopt_all,1,MPI_DOUBLE,MPI_SUM,world);
+  return qopt_all;
+}
+
+/* ----------------------------------------------------------------------
+   compute qopt_ad
+------------------------------------------------------------------------- */
+
+double PPPMStagger::compute_qopt_ad()
+{
+  double qopt = 0.0;
+  const double * const prd = domain->prd;
+
+  const double xprd = prd[0];
+  const double yprd = prd[1];
+  const double zprd = prd[2];
+  const double zprd_slab = zprd*slab_volfactor;
+  const double unitkx = (MY_2PI/xprd);
+  const double unitky = (MY_2PI/yprd);
+  const double unitkz = (MY_2PI/zprd_slab);
+
+  double snx,sny,snz;
+  double cnx,cny,cnz;
+  double argx,argy,argz,wx,wy,wz,sx,sy,sz,qx,qy,qz;
+  double sum1,sum2,sum3,sum4,sum5,sum6,dot2;
+  double u1,u2,sqk;
+
+  int k,l,m,n,nx,ny,nz,kper,lper,mper;
+
+  const int nbx = 2;
+  const int nby = 2;
+  const int nbz = 2;
+
+  const int twoorder = 2*order;
+
+  n = 0;
+  for (m = nzlo_fft; m <= nzhi_fft; m++) {
+    mper = m - nz_pppm*(2*m/nz_pppm);
+    snz = square(sin(0.5*unitkz*mper*zprd_slab/nz_pppm));
+    cnz = cos(0.5*unitkz*mper*zprd_slab/nz_pppm);
+
+    for (l = nylo_fft; l <= nyhi_fft; l++) {
+      lper = l - ny_pppm*(2*l/ny_pppm);
+      sny = square(sin(0.5*unitky*lper*yprd/ny_pppm));
+      cny = cos(0.5*unitky*lper*yprd/ny_pppm);
+
+      for (k = nxlo_fft; k <= nxhi_fft; k++) {
+        kper = k - nx_pppm*(2*k/nx_pppm);
+        snx = square(sin(0.5*unitkx*kper*xprd/nx_pppm));
+        cnx = cos(0.5*unitkx*kper*xprd/nx_pppm);
+
+        sqk = square(unitkx*kper) + square(unitky*lper) + square(unitkz*mper);
+
+        if (sqk != 0.0) {
+          sum1 = 0.0;
+          sum2 = 0.0;
+          sum3 = 0.0;
+          sum4 = 0.0;
+          sum5 = 0.0;
+          sum6 = 0.0;
+
+          for (nx = -nbx; nx <= nbx; nx++) {
+            qx = unitkx*(kper+nx_pppm*nx);
+            sx = exp(-0.25*square(qx/g_ewald));
+            argx = 0.5*qx*xprd/nx_pppm;
+            wx = powsinxx(argx,twoorder);
+
+            for (ny = -nby; ny <= nby; ny++) {
+              qy = unitky*(lper+ny_pppm*ny);
+              sy = exp(-0.25*square(qy/g_ewald));
+              argy = 0.5*qy*yprd/ny_pppm;
+              wy = powsinxx(argy,twoorder);
+
+              for (nz = -nbz; nz <= nbz; nz++) {
+                qz = unitkz*(mper+nz_pppm*nz);
+                sz = exp(-0.25*square(qz/g_ewald));
+                argz = 0.5*qz*zprd_slab/nz_pppm;
+                wz = powsinxx(argz,twoorder);
+
+                dot2 = qx*qx + qy*qy + qz*qz;
+                u1   = sx*sy*sz;
+                u2   = wx*wy*wz;
+                sum1 += u1*u1/dot2*MY_4PI*MY_4PI;
+                sum2 += u1*u1*u2*u2*MY_4PI*MY_4PI;
+                sum3 += u2;
+                sum4 += dot2*u2;
+                sum5 += u2*powint(-1.0,nx+ny+nz);
+                sum6 += dot2*u2*powint(-1.0,nx+ny+nz);
+              }
+            }
+          }
+          qopt += sum1 - sum2/(0.5*(sum3*sum4 + sum5*sum6));
+        }
+      }
+    }
+  }
+  double qopt_all;
+  MPI_Allreduce(&qopt,&qopt_all,1,MPI_DOUBLE,MPI_SUM,world);
+  return qopt_all;
+}
+
+/* ----------------------------------------------------------------------
+   pre-compute Green's function denominator expansion coeffs, Gamma(2n)
+------------------------------------------------------------------------- */
+
+void PPPMStagger::compute_gf_denom()
+{
+  if (gf_b) memory->destroy(gf_b);
+  memory->create(gf_b,order,"pppm:gf_b");
+
+  int k,l,m;
+
+  for (l = 1; l < order; l++) gf_b[l] = 0.0;
+  gf_b[0] = 1.0;
+
+  for (m = 1; m < order; m++) {
+    for (l = m; l > 0; l--)
+      gf_b[l] = 4.0 * (gf_b[l]*(l-m)*(l-m-0.5)-gf_b[l-1]*(l-m-1)*(l-m-1));
+    gf_b[0] = 4.0 * (gf_b[0]*(l-m)*(l-m-0.5));
+  }
+
+  bigint ifact = 1;
+  for (k = 1; k < 2*order; k++) ifact *= k;
+  double gaminv = 1.0/ifact;
+  for (l = 0; l < order; l++) gf_b[l] *= gaminv;
+}
+
+/* ----------------------------------------------------------------------
+   pre-compute modified (Hockney-Eastwood) Coulomb Green's function
+------------------------------------------------------------------------- */
+
+void PPPMStagger::compute_gf_ik()
+{
+  const double * const prd = domain->prd;
+
+  const double xprd = prd[0];
+  const double yprd = prd[1];
+  const double zprd = prd[2];
+  const double zprd_slab = zprd*slab_volfactor;
+  const double unitkx = (MY_2PI/xprd);
+  const double unitky = (MY_2PI/yprd);
+  const double unitkz = (MY_2PI/zprd_slab);
+
+  double snx,sny,snz;
+  double cnx,cny,cnz;
+  double argx,argy,argz,wx,wy,wz,sx,sy,sz,qx,qy,qz;
+  double sum1,dot1,dot2;
+  double numerator,denominator;
+  double sqk;
+
+  int k,l,m,n,nx,ny,nz,kper,lper,mper;
+
+  const int nbx = static_cast ((g_ewald*xprd/(MY_PI*nx_pppm)) *
+                                    pow(-log(EPS_HOC),0.25));
+  const int nby = static_cast ((g_ewald*yprd/(MY_PI*ny_pppm)) *
+                                    pow(-log(EPS_HOC),0.25));
+  const int nbz = static_cast ((g_ewald*zprd_slab/(MY_PI*nz_pppm)) *
+                                    pow(-log(EPS_HOC),0.25));
+  const int twoorder = 2*order;
+
+  n = 0;
+  for (m = nzlo_fft; m <= nzhi_fft; m++) {
+    mper = m - nz_pppm*(2*m/nz_pppm);
+    snz = square(sin(0.5*unitkz*mper*zprd_slab/nz_pppm));
+    cnz = cos(0.5*unitkz*mper*zprd_slab/nz_pppm);
+
+    for (l = nylo_fft; l <= nyhi_fft; l++) {
+      lper = l - ny_pppm*(2*l/ny_pppm);
+      sny = square(sin(0.5*unitky*lper*yprd/ny_pppm));
+      cny = cos(0.5*unitky*lper*yprd/ny_pppm);
+
+      for (k = nxlo_fft; k <= nxhi_fft; k++) {
+        kper = k - nx_pppm*(2*k/nx_pppm);
+        snx = square(sin(0.5*unitkx*kper*xprd/nx_pppm));
+        cnx = cos(0.5*unitkx*kper*xprd/nx_pppm);
+
+        sqk = square(unitkx*kper) + square(unitky*lper) + square(unitkz*mper);
+
+        if (sqk != 0.0) {
+          numerator = MY_4PI/sqk;
+          denominator = 0.5*(gf_denom(snx,sny,snz) + gf_denom2(cnx,cny,cnz));
+          sum1 = 0.0;
+
+          for (nx = -nbx; nx <= nbx; nx++) {
+            qx = unitkx*(kper+nx_pppm*nx);
+            sx = exp(-0.25*square(qx/g_ewald));
+            argx = 0.5*qx*xprd/nx_pppm;
+            wx = powsinxx(argx,twoorder);
+
+            for (ny = -nby; ny <= nby; ny++) {
+              qy = unitky*(lper+ny_pppm*ny);
+              sy = exp(-0.25*square(qy/g_ewald));
+              argy = 0.5*qy*yprd/ny_pppm;
+              wy = powsinxx(argy,twoorder);
+
+              for (nz = -nbz; nz <= nbz; nz++) {
+                qz = unitkz*(mper+nz_pppm*nz);
+                sz = exp(-0.25*square(qz/g_ewald));
+                argz = 0.5*qz*zprd_slab/nz_pppm;
+                wz = powsinxx(argz,twoorder);
+
+                dot1 = unitkx*kper*qx + unitky*lper*qy + unitkz*mper*qz;
+                dot2 = qx*qx+qy*qy+qz*qz;
+                sum1 += (dot1/dot2) * sx*sy*sz * wx*wy*wz;
+              }
+            }
+          }
+          greensfn[n++] = numerator*sum1/denominator;
+        } else greensfn[n++] = 0.0;
+      }
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   compute optimized Green's function for energy calculation
+------------------------------------------------------------------------- */
+
+void PPPMStagger::compute_gf_ad()
+{
+  const double * const prd = domain->prd;
+
+  const double xprd = prd[0];
+  const double yprd = prd[1];
+  const double zprd = prd[2];
+  const double zprd_slab = zprd*slab_volfactor;
+  const double unitkx = (MY_2PI/xprd);
+  const double unitky = (MY_2PI/yprd);
+  const double unitkz = (MY_2PI/zprd_slab);
+
+  double snx,sny,snz,sqk;
+  double cnx,cny,cnz;
+  double argx,argy,argz,wx,wy,wz,sx,sy,sz,qx,qy,qz;
+  double numerator,denominator;
+  int k,l,m,n,kper,lper,mper;
+
+  const int twoorder = 2*order;
+
+  for (int i = 0; i < 6; i++) sf_coeff[i] = 0.0;
+
+  n = 0;
+  for (m = nzlo_fft; m <= nzhi_fft; m++) {
+    mper = m - nz_pppm*(2*m/nz_pppm);
+    qz = unitkz*mper;
+    snz = square(sin(0.5*qz*zprd_slab/nz_pppm));
+    cnz = cos(0.5*qz*zprd_slab/nz_pppm);
+    sz = exp(-0.25*square(qz/g_ewald));
+    argz = 0.5*qz*zprd_slab/nz_pppm;
+    wz = powsinxx(argz,twoorder);
+
+    for (l = nylo_fft; l <= nyhi_fft; l++) {
+      lper = l - ny_pppm*(2*l/ny_pppm);
+      qy = unitky*lper;
+      sny = square(sin(0.5*qy*yprd/ny_pppm));
+      cny = cos(0.5*qy*yprd/ny_pppm);
+      sy = exp(-0.25*square(qy/g_ewald));
+      argy = 0.5*qy*yprd/ny_pppm;
+      wy = powsinxx(argy,twoorder);
+
+      for (k = nxlo_fft; k <= nxhi_fft; k++) {
+        kper = k - nx_pppm*(2*k/nx_pppm);
+        qx = unitkx*kper;
+        snx = square(sin(0.5*qx*xprd/nx_pppm));
+        cnx = cos(0.5*qx*xprd/nx_pppm);
+        sx = exp(-0.25*square(qx/g_ewald));
+        argx = 0.5*qx*xprd/nx_pppm;
+        wx = powsinxx(argx,twoorder);
+
+        sqk = qx*qx + qy*qy + qz*qz;
+
+        if (sqk != 0.0) {
+          numerator = MY_4PI/sqk;
+          denominator = 0.5*(gf_denom(snx,sny,snz) + gf_denom2(cnx,cny,cnz));
+          greensfn[n] = numerator*sx*sy*sz*wx*wy*wz/denominator;
+          sf_coeff[0] += sf_precoeff1[n]*greensfn[n];
+          sf_coeff[1] += sf_precoeff2[n]*greensfn[n];
+          sf_coeff[2] += sf_precoeff3[n]*greensfn[n];
+          sf_coeff[3] += sf_precoeff4[n]*greensfn[n];
+          sf_coeff[4] += sf_precoeff5[n]*greensfn[n];
+          sf_coeff[5] += sf_precoeff6[n]*greensfn[n];
+          n++;
+        } else {
+          greensfn[n] = 0.0;
+          sf_coeff[0] += sf_precoeff1[n]*greensfn[n];
+          sf_coeff[1] += sf_precoeff2[n]*greensfn[n];
+          sf_coeff[2] += sf_precoeff3[n]*greensfn[n];
+          sf_coeff[3] += sf_precoeff4[n]*greensfn[n];
+          sf_coeff[4] += sf_precoeff5[n]*greensfn[n];
+          sf_coeff[5] += sf_precoeff6[n]*greensfn[n];
+          n++;
+        }
+      }
+    }
+  }
+
+  // compute the coefficients for the self-force correction
+
+  double prex, prey, prez;
+  prex = prey = prez = MY_PI/volume;
+  prex *= nx_pppm/xprd;
+  prey *= ny_pppm/yprd;
+  prez *= nz_pppm/zprd_slab;
+  sf_coeff[0] *= prex;
+  sf_coeff[1] *= prex*2;
+  sf_coeff[2] *= prey;
+  sf_coeff[3] *= prey*2;
+  sf_coeff[4] *= prez;
+  sf_coeff[5] *= prez*2;
+
+  // communicate values with other procs
+
+  double tmp[6];
+  MPI_Allreduce(sf_coeff,tmp,6,MPI_DOUBLE,MPI_SUM,world);
+  for (n = 0; n < 6; n++) sf_coeff[n] = tmp[n];
+}
+
+/* ----------------------------------------------------------------------
+   find center grid pt for each of my particles
+   check that full stencil for the particle will fit in my 3d brick
+   store central grid pt indices in part2grid array
+------------------------------------------------------------------------- */
+
+void PPPMStagger::particle_map()
+{
+  int nx,ny,nz;
+
+  double **x = atom->x;
+  int nlocal = atom->nlocal;
+
+  int flag = 0;
+  for (int i = 0; i < nlocal; i++) {
+
+    // (nx,ny,nz) = global coords of grid pt to "lower left" of charge
+    // current particle coord can be outside global and local box
+    // add/subtract OFFSET to avoid int(-0.75) = 0 when want it to be -1
+
+    nx = static_cast ((x[i][0]-boxlo[0])*delxinv+shift + stagger) - OFFSET;
+    ny = static_cast ((x[i][1]-boxlo[1])*delyinv+shift + stagger) - OFFSET;
+    nz = static_cast ((x[i][2]-boxlo[2])*delzinv+shift + stagger) - OFFSET;
+
+    part2grid[i][0] = nx;
+    part2grid[i][1] = ny;
+    part2grid[i][2] = nz;
+
+    // check that entire stencil around nx,ny,nz will fit in my 3d brick
+
+    if (nx+nlower < nxlo_out || nx+nupper > nxhi_out ||
+        ny+nlower < nylo_out || ny+nupper > nyhi_out ||
+        nz+nlower < nzlo_out || nz+nupper > nzhi_out)
+      flag = 1;
+  }
+
+  if (flag) error->one(FLERR,"Out of range atoms - cannot compute PPPM");
+}
+
+/* ----------------------------------------------------------------------
+   create discretized "density" on section of global grid due to my particles
+   density(x,y,z) = charge "density" at grid points of my 3d brick
+   (nxlo:nxhi,nylo:nyhi,nzlo:nzhi) is extent of my brick (including ghosts)
+   in global grid
+------------------------------------------------------------------------- */
+
+void PPPMStagger::make_rho()
+{
+  int l,m,n,nx,ny,nz,mx,my,mz;
+  FFT_SCALAR dx,dy,dz,x0,y0,z0;
+
+  // clear 3d density array
+
+  memset(&(density_brick[nzlo_out][nylo_out][nxlo_out]),0,
+         ngrid*sizeof(FFT_SCALAR));
+
+  // loop over my charges, add their contribution to nearby grid points
+  // (nx,ny,nz) = global coords of grid pt to "lower left" of charge
+  // (dx,dy,dz) = distance to "lower left" grid pt
+  // (mx,my,mz) = global coords of moving stencil pt
+
+  double *q = atom->q;
+  double **x = atom->x;
+  int nlocal = atom->nlocal;
+
+  for (int i = 0; i < nlocal; i++) {
+
+    nx = part2grid[i][0];
+    ny = part2grid[i][1];
+    nz = part2grid[i][2];
+    dx = nx+shiftone - (x[i][0]-boxlo[0])*delxinv - stagger;
+    dy = ny+shiftone - (x[i][1]-boxlo[1])*delyinv - stagger;
+    dz = nz+shiftone - (x[i][2]-boxlo[2])*delzinv - stagger;
+
+    compute_rho1d(dx,dy,dz);
+
+    z0 = delvolinv * q[i];
+    for (n = nlower; n <= nupper; n++) {
+      mz = n+nz;
+      y0 = z0*rho1d[2][n];
+      for (m = nlower; m <= nupper; m++) {
+        my = m+ny;
+        x0 = y0*rho1d[1][m];
+        for (l = nlower; l <= nupper; l++) {
+          mx = l+nx;
+          density_brick[mz][my][mx] += x0*rho1d[0][l];
+        }
+      }
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   interpolate from grid to get electric field & force on my particles for ik
+------------------------------------------------------------------------- */
+
+void PPPMStagger::fieldforce_ik()
+{
+  int i,l,m,n,nx,ny,nz,mx,my,mz;
+  FFT_SCALAR dx,dy,dz,x0,y0,z0;
+  FFT_SCALAR ekx,eky,ekz;
+
+  // loop over my charges, interpolate electric field from nearby grid points
+  // (nx,ny,nz) = global coords of grid pt to "lower left" of charge
+  // (dx,dy,dz) = distance to "lower left" grid pt
+  // (mx,my,mz) = global coords of moving stencil pt
+  // ek = 3 components of E-field on particle
+
+  double *q = atom->q;
+  double **x = atom->x;
+  double **f = atom->f;
+
+  int nlocal = atom->nlocal;
+
+  for (i = 0; i < nlocal; i++) {
+    nx = part2grid[i][0];
+    ny = part2grid[i][1];
+    nz = part2grid[i][2];
+    dx = nx+shiftone - (x[i][0]-boxlo[0])*delxinv - stagger;
+    dy = ny+shiftone - (x[i][1]-boxlo[1])*delyinv - stagger;
+    dz = nz+shiftone - (x[i][2]-boxlo[2])*delzinv - stagger;
+
+    compute_rho1d(dx,dy,dz);
+
+    ekx = eky = ekz = ZEROF;
+    for (n = nlower; n <= nupper; n++) {
+      mz = n+nz;
+      z0 = rho1d[2][n];
+      for (m = nlower; m <= nupper; m++) {
+        my = m+ny;
+        y0 = z0*rho1d[1][m];
+        for (l = nlower; l <= nupper; l++) {
+          mx = l+nx;
+          x0 = y0*rho1d[0][l];
+          ekx -= x0*vdx_brick[mz][my][mx];
+          eky -= x0*vdy_brick[mz][my][mx];
+          ekz -= x0*vdz_brick[mz][my][mx];
+        }
+      }
+    }
+
+    // convert E-field to force
+
+    const double qfactor = force->qqrd2e * scale * q[i] / float(nstagger);
+    f[i][0] += qfactor*ekx;
+    f[i][1] += qfactor*eky;
+    if (slabflag != 2) f[i][2] += qfactor*ekz;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   interpolate from grid to get electric field & force on my particles for ad
+------------------------------------------------------------------------- */
+
+void PPPMStagger::fieldforce_ad()
+{
+  int i,l,m,n,nx,ny,nz,mx,my,mz;
+  FFT_SCALAR dx,dy,dz;
+  FFT_SCALAR ekx,eky,ekz;
+  double s1,s2,s3;
+  double sf = 0.0;
+  double *prd;
+
+  prd = domain->prd;
+  double xprd = prd[0];
+  double yprd = prd[1];
+  double zprd = prd[2];
+
+  double hx_inv = nx_pppm/xprd;
+  double hy_inv = ny_pppm/yprd;
+  double hz_inv = nz_pppm/zprd;
+
+  // loop over my charges, interpolate electric field from nearby grid points
+  // (nx,ny,nz) = global coords of grid pt to "lower left" of charge
+  // (dx,dy,dz) = distance to "lower left" grid pt
+  // (mx,my,mz) = global coords of moving stencil pt
+  // ek = 3 components of E-field on particle
+
+  double *q = atom->q;
+  double **x = atom->x;
+  double **f = atom->f;
+
+  int nlocal = atom->nlocal;
+
+  for (i = 0; i < nlocal; i++) {
+    nx = part2grid[i][0];
+    ny = part2grid[i][1];
+    nz = part2grid[i][2];
+    dx = nx+shiftone - (x[i][0]-boxlo[0])*delxinv - stagger;
+    dy = ny+shiftone - (x[i][1]-boxlo[1])*delyinv - stagger;
+    dz = nz+shiftone - (x[i][2]-boxlo[2])*delzinv - stagger;
+
+    compute_rho1d(dx,dy,dz);
+    compute_drho1d(dx,dy,dz);
+
+    ekx = eky = ekz = ZEROF;
+    for (n = nlower; n <= nupper; n++) {
+      mz = n+nz;
+      for (m = nlower; m <= nupper; m++) {
+        my = m+ny;
+        for (l = nlower; l <= nupper; l++) {
+          mx = l+nx;
+          ekx += drho1d[0][l]*rho1d[1][m]*rho1d[2][n]*u_brick[mz][my][mx];
+          eky += rho1d[0][l]*drho1d[1][m]*rho1d[2][n]*u_brick[mz][my][mx];
+          ekz += rho1d[0][l]*rho1d[1][m]*drho1d[2][n]*u_brick[mz][my][mx];
+        }
+      }
+    }
+    ekx *= hx_inv;
+    eky *= hy_inv;
+    ekz *= hz_inv;
+
+    // convert E-field to force and substract self forces
+
+    const double qfactor = force->qqrd2e * scale / float(nstagger);
+
+    s1 = x[i][0]*hx_inv + stagger;
+    s2 = x[i][1]*hy_inv + stagger;
+    s3 = x[i][2]*hz_inv + stagger;
+    sf = sf_coeff[0]*sin(2*MY_PI*s1);
+    sf += sf_coeff[1]*sin(4*MY_PI*s1);
+    sf *= 2*q[i]*q[i];
+    f[i][0] += qfactor*(ekx*q[i] - sf);
+
+    sf = sf_coeff[2]*sin(2*MY_PI*s2);
+    sf += sf_coeff[3]*sin(4*MY_PI*s2);
+    sf *= 2*q[i]*q[i];
+    f[i][1] += qfactor*(eky*q[i] - sf);
+
+
+    sf = sf_coeff[4]*sin(2*MY_PI*s3);
+    sf += sf_coeff[5]*sin(4*MY_PI*s3);
+    sf *= 2*q[i]*q[i];
+    if (slabflag != 2) f[i][2] += qfactor*(ekz*q[i] - sf);
+  }
+}
+
+/* ----------------------------------------------------------------------
+   interpolate from grid to get per-atom energy/virial
+------------------------------------------------------------------------- */
+
+void PPPMStagger::fieldforce_peratom()
+{
+  int i,l,m,n,nx,ny,nz,mx,my,mz;
+  FFT_SCALAR dx,dy,dz,x0,y0,z0;
+  FFT_SCALAR u,v0,v1,v2,v3,v4,v5;
+
+  // loop over my charges, interpolate from nearby grid points
+  // (nx,ny,nz) = global coords of grid pt to "lower left" of charge
+  // (dx,dy,dz) = distance to "lower left" grid pt
+  // (mx,my,mz) = global coords of moving stencil pt
+
+  double *q = atom->q;
+  double **x = atom->x;
+
+  int nlocal = atom->nlocal;
+
+  for (i = 0; i < nlocal; i++) {
+    nx = part2grid[i][0];
+    ny = part2grid[i][1];
+    nz = part2grid[i][2];
+    dx = nx+shiftone - (x[i][0]-boxlo[0])*delxinv - stagger;
+    dy = ny+shiftone - (x[i][1]-boxlo[1])*delyinv - stagger;
+    dz = nz+shiftone - (x[i][2]-boxlo[2])*delzinv - stagger;
+
+    compute_rho1d(dx,dy,dz);
+
+    u = v0 = v1 = v2 = v3 = v4 = v5 = ZEROF;
+    for (n = nlower; n <= nupper; n++) {
+      mz = n+nz;
+      z0 = rho1d[2][n];
+      for (m = nlower; m <= nupper; m++) {
+        my = m+ny;
+        y0 = z0*rho1d[1][m];
+        for (l = nlower; l <= nupper; l++) {
+          mx = l+nx;
+          x0 = y0*rho1d[0][l];
+          if (eflag_atom) u += x0*u_brick[mz][my][mx];
+          if (vflag_atom) {
+            v0 += x0*v0_brick[mz][my][mx];
+            v1 += x0*v1_brick[mz][my][mx];
+            v2 += x0*v2_brick[mz][my][mx];
+            v3 += x0*v3_brick[mz][my][mx];
+            v4 += x0*v4_brick[mz][my][mx];
+            v5 += x0*v5_brick[mz][my][mx];
+          }
+        }
+      }
+    }
+
+    if (eflag_atom) eatom[i] += q[i]*u/float(nstagger);
+    if (vflag_atom) {
+      vatom[i][0] += q[i]*v0/float(nstagger);
+      vatom[i][1] += q[i]*v1/float(nstagger);
+      vatom[i][2] += q[i]*v2/float(nstagger);
+      vatom[i][3] += q[i]*v3/float(nstagger);
+      vatom[i][4] += q[i]*v4/float(nstagger);
+      vatom[i][5] += q[i]*v5/float(nstagger);
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   perform and time the 1d FFTs required for N timesteps
+------------------------------------------------------------------------- */
+
+int PPPMStagger::timing_1d(int n, double &time1d)
+{
+  PPPM::timing_1d(n,time1d);
+  time1d *= 2.0;
+
+  if (differentiation_flag) return 2;
+  return 4;
+}
+
+/* ----------------------------------------------------------------------
+   perform and time the 3d FFTs required for N timesteps
+------------------------------------------------------------------------- */
+
+int PPPMStagger::timing_3d(int n, double &time3d)
+{
+  PPPM::timing_3d(n,time3d);
+  time3d *= 2.0;
+
+  if (differentiation_flag) return 2;
+  return 4;
+}
diff --git a/src/KSPACE/pppm_stagger.h b/src/KSPACE/pppm_stagger.h
new file mode 100755
index 0000000000..cb80cf4766
--- /dev/null
+++ b/src/KSPACE/pppm_stagger.h
@@ -0,0 +1,109 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef KSPACE_CLASS
+
+KSpaceStyle(pppm/stagger,PPPMStagger)
+
+#else
+
+#ifndef LMP_PPPM_STAGGER_H
+#define LMP_PPPM_STAGGER_H
+
+#include "pppm.h"
+
+namespace LAMMPS_NS {
+
+class PPPMStagger : public PPPM {
+ public:
+  PPPMStagger(class LAMMPS *, int, char **);
+  virtual ~PPPMStagger();
+  virtual void init();
+  virtual void compute(int, int);
+  virtual int timing_1d(int, double &);
+  virtual int timing_3d(int, double &);
+
+ protected:
+  int nstagger;
+  double stagger;
+  double **gf_b2;
+
+  virtual double compute_qopt();
+  double compute_qopt_ad();
+  virtual void compute_gf_denom();
+  virtual void compute_gf_ik();
+  virtual void compute_gf_ad();
+  
+  virtual void particle_map();
+  virtual void make_rho();
+  virtual void fieldforce_ik();
+  virtual void fieldforce_ad();
+  virtual void fieldforce_peratom();
+
+
+  inline double gf_denom2(const double &x, const double &y,
+                         const double &z) const {
+    double sx,sy,sz;
+    double x2 = x*x;
+    double y2 = y*y;
+    double z2 = z*z;
+    double xl = x;
+    double yl = y;
+    double zl = z;
+    for (int l = 0; l < order; l++) {
+      sx += gf_b2[order][l]*xl;
+      sy += gf_b2[order][l]*yl;
+      sz += gf_b2[order][l]*zl;
+      xl *= x2;
+      yl *= y2;
+      zl *= z2;
+    }
+    double s = sx*sy*sz;
+    return s*s;
+  };
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Illegal ... command
+
+Self-explanatory.  Check the input script syntax and compare to the
+documentation for the command.  You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+E: Cannot (yet) use kspace_style pppm/stagger with triclinic systems
+
+This feature is not yet supported.
+
+E: Out of range atoms - cannot compute PPPM
+
+One or more atoms are attempting to map their charge to a PPPM grid
+point that is not owned by a processor.  This is likely for one of two
+reasons, both of them bad.  First, it may mean that an atom near the
+boundary of a processor's sub-domain has moved more than 1/2 the
+"neighbor skin distance"_neighbor.html without neighbor lists being
+rebuilt and atoms being migrated to new processors.  This also means
+you may be missing pairwise interactions that need to be computed.
+The solution is to change the re-neighboring criteria via the
+"neigh_modify"_neigh_modify command.  The safest settings are "delay 0
+every 1 check yes".  Second, it may mean that an atom has moved far
+outside a processor's sub-domain or even the entire simulation box.
+This indicates bad physics, e.g. due to highly overlapping atoms, too
+large a timestep, etc.
+
+*/

From cb90b71a13ead0256d8932596903d521502ad798 Mon Sep 17 00:00:00 2001
From: sjplimp 
Date: Thu, 27 Jun 2013 23:51:34 +0000
Subject: [PATCH 30/38] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@10132
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/KSPACE/pppm_stagger.cpp | 6 ++++--
 1 file changed, 4 insertions(+), 2 deletions(-)

diff --git a/src/KSPACE/pppm_stagger.cpp b/src/KSPACE/pppm_stagger.cpp
index 08bbd6e7dd..1142102252 100755
--- a/src/KSPACE/pppm_stagger.cpp
+++ b/src/KSPACE/pppm_stagger.cpp
@@ -52,7 +52,8 @@ enum{FORWARD_IK,FORWARD_AD,FORWARD_IK_PERATOM,FORWARD_AD_PERATOM};
 
 /* ---------------------------------------------------------------------- */
 
-PPPMStagger::PPPMStagger(LAMMPS *lmp, int narg, char **arg) : PPPM(lmp, narg, arg)
+PPPMStagger::PPPMStagger(LAMMPS *lmp, int narg, char **arg) : 
+  PPPM(lmp, narg, arg)
 {
   if (narg < 1) error->all(FLERR,"Illegal kspace_style pppm/stagger command");
   stagger_flag = 1;
@@ -107,7 +108,8 @@ void PPPMStagger::init()
   // error check
 
   if (domain->triclinic)
-   error->all(FLERR,"Cannot (yet) use kspace_style pppm/stagger with triclinic systems");
+   error->all(FLERR,"Cannot (yet) use kspace_style pppm/stagger "
+              "with triclinic systems");
 
   PPPM::init();
 }

From 45f0fb457d366e575c3a055dd38ba5b3eb1333ae Mon Sep 17 00:00:00 2001
From: sjplimp 
Date: Thu, 27 Jun 2013 23:51:44 +0000
Subject: [PATCH 31/38] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@10133
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/KSPACE/pppm_stagger.cpp | 1996 +++++++++++++++++------------------
 src/KSPACE/pppm_stagger.h   |  218 ++--
 2 files changed, 1107 insertions(+), 1107 deletions(-)

diff --git a/src/KSPACE/pppm_stagger.cpp b/src/KSPACE/pppm_stagger.cpp
index 1142102252..996aa8e27d 100755
--- a/src/KSPACE/pppm_stagger.cpp
+++ b/src/KSPACE/pppm_stagger.cpp
@@ -1,998 +1,998 @@
-/* ----------------------------------------------------------------------
-   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   http://lammps.sandia.gov, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
-
-   Copyright (2003) Sandia Corporation.  Under the terms of Contract
-   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
-   certain rights in this software.  This software is distributed under
-   the GNU General Public License.
-
-   See the README file in the top-level LAMMPS directory.
-------------------------------------------------------------------------- */
-
-/* ----------------------------------------------------------------------
-   Contributing author: Stan Moore (Sandia)
-------------------------------------------------------------------------- */
-
-#include "lmptype.h"
-#include "mpi.h"
-#include "string.h"
-#include "stdio.h"
-#include "stdlib.h"
-#include "math.h"
-#include "pppm_stagger.h"
-#include "atom.h"
-#include "commgrid.h"
-#include "force.h"
-#include "domain.h"
-#include "memory.h"
-#include "error.h"
-
-#include "math_const.h"
-#include "math_special.h"
-
-using namespace LAMMPS_NS;
-using namespace MathConst;
-using namespace MathSpecial;
-
-#define OFFSET 16384
-#define EPS_HOC 1.0e-7
-
-enum{REVERSE_RHO};
-enum{FORWARD_IK,FORWARD_AD,FORWARD_IK_PERATOM,FORWARD_AD_PERATOM};
-
-#ifdef FFT_SINGLE
-#define ZEROF 0.0f
-#define ONEF  1.0f
-#else
-#define ZEROF 0.0
-#define ONEF  1.0
-#endif
-
-/* ---------------------------------------------------------------------- */
-
-PPPMStagger::PPPMStagger(LAMMPS *lmp, int narg, char **arg) : 
-  PPPM(lmp, narg, arg)
-{
-  if (narg < 1) error->all(FLERR,"Illegal kspace_style pppm/stagger command");
-  stagger_flag = 1;
-  group_group_enable = 0;
-
-  memory->create(gf_b2,8,7,"pppm_stagger:gf_b2");
-  gf_b2[1][0] = 1.0;
-  gf_b2[2][0] = 5.0 / 6.0;
-  gf_b2[2][1] = 1.0 / 6.0;
-  gf_b2[3][0] = 61.0 / 120.0;
-  gf_b2[3][1] = 29.0 / 60.0;
-  gf_b2[3][2] = 1.0 / 120.0;
-  gf_b2[4][0] = 277.0 / 1008.0;
-  gf_b2[4][1] = 1037.0 / 1680.0;
-  gf_b2[4][2] = 181.0 / 1680.00;
-  gf_b2[4][3] = 1.0 / 5040.0;
-  gf_b2[5][0] = 50521.0 / 362880.0;
-  gf_b2[5][1] = 7367.0 / 12960.0;
-  gf_b2[5][2] = 16861.0 / 60480.0;
-  gf_b2[5][3] = 1229.0 / 90720.0;
-  gf_b2[5][4] = 1.0 / 362880.0;
-  gf_b2[6][0] = 540553.0 / 7983360.0;
-  gf_b2[6][1] = 17460701.0 / 39916800.0;
-  gf_b2[6][2] = 8444893.0 / 19958400.0;
-  gf_b2[6][3] = 1409633.0 / 19958400.0;
-  gf_b2[6][4] = 44281.0 / 39916800.0;
-  gf_b2[6][5] = 1.0 / 39916800.0;
-  gf_b2[7][0] = 199360981.0 / 6227020800.0;
-  gf_b2[7][1] = 103867703.0 / 345945600.0;
-  gf_b2[7][2] = 66714163.0 / 138378240.0;
-  gf_b2[7][3] = 54085121.0 / 311351040.0;
-  gf_b2[7][4] = 1640063.0 / 138378240.0;
-  gf_b2[7][5] = 671.0 / 10483200.0;
-  gf_b2[7][6] = 1.0 / 6227020800.0;
-}
-
-/* ----------------------------------------------------------------------
-   free all memory
-------------------------------------------------------------------------- */
-
-PPPMStagger::~PPPMStagger()
-{
-  memory->destroy(gf_b2);
-}
-
-/* ----------------------------------------------------------------------
-   called once before run
-------------------------------------------------------------------------- */
-
-void PPPMStagger::init()
-{
-  // error check
-
-  if (domain->triclinic)
-   error->all(FLERR,"Cannot (yet) use kspace_style pppm/stagger "
-              "with triclinic systems");
-
-  PPPM::init();
-}
-
-/* ----------------------------------------------------------------------
-   compute the PPPM long-range force, energy, virial
-------------------------------------------------------------------------- */
-
-void PPPMStagger::compute(int eflag, int vflag)
-{
-  int i,j;
-
-  // set energy/virial flags
-  // invoke allocate_peratom() if needed for first time
-
-  if (eflag || vflag) ev_setup(eflag,vflag);
-  else evflag = evflag_atom = eflag_global = vflag_global =
-         eflag_atom = vflag_atom = 0;
-
-  if (evflag_atom && !peratom_allocate_flag) {
-    allocate_peratom();
-    cg_peratom->ghost_notify();
-    cg_peratom->setup();
-  }
-
-  // convert atoms from box to lamda coords
-
-  if (triclinic == 0) boxlo = domain->boxlo;
-  else {
-    boxlo = domain->boxlo_lamda;
-    domain->x2lamda(atom->nlocal);
-  }
-
-  // extend size of per-atom arrays if necessary
-
-  if (atom->nlocal > nmax) {
-    memory->destroy(part2grid);
-    nmax = atom->nmax;
-    memory->create(part2grid,nmax,3,"pppm:part2grid");
-  }
-
-  nstagger = 2;
-
-  stagger = 0.0;
-  for (int n=0; nreverse_comm(this,REVERSE_RHO);
-    brick2fft();
-
-    // compute potential gradient on my FFT grid and
-    //   portion of e_long on this proc's FFT grid
-    // return gradients (electric fields) in 3d brick decomposition
-    // also performs per-atom calculations via poisson_peratom()
-
-    poisson();
-
-    // all procs communicate E-field values
-    // to fill ghost cells surrounding their 3d bricks
-    
-    if (differentiation_flag == 1) cg->forward_comm(this,FORWARD_AD);
-    else cg->forward_comm(this,FORWARD_IK);
-
-    // extra per-atom energy/virial communication
-
-    if (evflag_atom) {
-      if (differentiation_flag == 1 && vflag_atom) 
-        cg_peratom->forward_comm(this,FORWARD_AD_PERATOM);
-      else if (differentiation_flag == 0)
-        cg_peratom->forward_comm(this,FORWARD_IK_PERATOM);
-    }
-
-    // calculate the force on my particles
-
-    fieldforce();
-
-    // extra per-atom energy/virial communication
-
-    if (evflag_atom) fieldforce_peratom();
-
-    stagger += 1.0/float(nstagger);
-  }
-
-  // sum global energy across procs and add in volume-dependent term
-
-  const double qscale = force->qqrd2e * scale;
-
-  if (eflag_global) {
-    double energy_all;
-    MPI_Allreduce(&energy,&energy_all,1,MPI_DOUBLE,MPI_SUM,world);
-    energy = energy_all;
-
-    energy *= 0.5*volume/float(nstagger);
-    energy -= g_ewald*qsqsum/MY_PIS +
-      MY_PI2*qsum*qsum / (g_ewald*g_ewald*volume);
-    energy *= qscale;
-  }
-
-  // sum global virial across procs
-
-  if (vflag_global) {
-    double virial_all[6];
-    MPI_Allreduce(virial,virial_all,6,MPI_DOUBLE,MPI_SUM,world);
-    for (i = 0; i < 6; i++) virial[i] = 0.5*qscale*volume*virial_all[i]/float(nstagger);
-  }
-
-  // per-atom energy/virial
-  // energy includes self-energy correction
-  // notal accounts for TIP4P tallying eatom/vatom for ghost atoms
-
-  if (evflag_atom) {
-    double *q = atom->q;
-    int nlocal = atom->nlocal;
-    int ntotal = nlocal;
-    if (tip4pflag) ntotal += atom->nghost;
-
-    if (eflag_atom) {
-      for (i = 0; i < nlocal; i++) {
-        eatom[i] *= 0.5;
-        eatom[i] -= g_ewald*q[i]*q[i]/MY_PIS + MY_PI2*q[i]*qsum /
-          (g_ewald*g_ewald*volume);
-        eatom[i] *= qscale;
-      }
-      for (i = nlocal; i < ntotal; i++) eatom[i] *= 0.5*qscale;
-    }
-
-    if (vflag_atom) {
-      for (i = 0; i < ntotal; i++)
-        for (j = 0; j < 6; j++) vatom[i][j] *= 0.5*qscale;
-    }
-  }
-
-  // 2d slab correction
-
-  if (slabflag == 1) slabcorr();
-
-  // convert atoms back from lamda to box coords
-
-  if (triclinic) domain->lamda2x(atom->nlocal);
-}
-
-/* ----------------------------------------------------------------------
-   compute qopt
-------------------------------------------------------------------------- */
-
-double PPPMStagger::compute_qopt()
-{
-  if (differentiation_flag == 1)
-    return compute_qopt_ad();
-
-  double qopt = 0.0;
-  const double * const prd = domain->prd;
-
-  const double xprd = prd[0];
-  const double yprd = prd[1];
-  const double zprd = prd[2];
-  const double zprd_slab = zprd*slab_volfactor;
-  const double unitkx = (MY_2PI/xprd);
-  const double unitky = (MY_2PI/yprd);
-  const double unitkz = (MY_2PI/zprd_slab);
-
-  double snx,sny,snz;
-  double cnx,cny,cnz;
-  double argx,argy,argz,wx,wy,wz,sx,sy,sz,qx,qy,qz;
-  double sum1,sum2,dot1,dot2;
-  double numerator,denominator;
-  double u1,u2,u3,sqk;
-
-  int k,l,m,n,nx,ny,nz,kper,lper,mper;
-
-  const int nbx = 2;
-  const int nby = 2;
-  const int nbz = 2;
-
-  const int twoorder = 2*order;
-
-  n = 0;
-  for (m = nzlo_fft; m <= nzhi_fft; m++) {
-    mper = m - nz_pppm*(2*m/nz_pppm);
-    snz = square(sin(0.5*unitkz*mper*zprd_slab/nz_pppm));
-    cnz = cos(0.5*unitkz*mper*zprd_slab/nz_pppm);
-
-    for (l = nylo_fft; l <= nyhi_fft; l++) {
-      lper = l - ny_pppm*(2*l/ny_pppm);
-      sny = square(sin(0.5*unitky*lper*yprd/ny_pppm));
-      cny = cos(0.5*unitky*lper*yprd/ny_pppm);
-
-      for (k = nxlo_fft; k <= nxhi_fft; k++) {
-        kper = k - nx_pppm*(2*k/nx_pppm);
-        snx = square(sin(0.5*unitkx*kper*xprd/nx_pppm));
-        cnx = cos(0.5*unitkx*kper*xprd/nx_pppm);
-
-        sqk = square(unitkx*kper) + square(unitky*lper) + square(unitkz*mper);
-
-        if (sqk != 0.0) {
-          numerator = MY_4PI/sqk;
-          denominator = 0.5*(gf_denom(snx,sny,snz) + gf_denom2(cnx,cny,cnz));
-          sum1 = 0.0;
-          sum2 = 0.0;
-
-          for (nx = -nbx; nx <= nbx; nx++) {
-            qx = unitkx*(kper+nx_pppm*nx);
-            sx = exp(-0.25*square(qx/g_ewald));
-            argx = 0.5*qx*xprd/nx_pppm;
-            wx = powsinxx(argx,twoorder);
-
-            for (ny = -nby; ny <= nby; ny++) {
-              qy = unitky*(lper+ny_pppm*ny);
-              sy = exp(-0.25*square(qy/g_ewald));
-              argy = 0.5*qy*yprd/ny_pppm;
-              wy = powsinxx(argy,twoorder);
-
-              for (nz = -nbz; nz <= nbz; nz++) {
-                qz = unitkz*(mper+nz_pppm*nz);
-                sz = exp(-0.25*square(qz/g_ewald));
-                argz = 0.5*qz*zprd_slab/nz_pppm;
-                wz = powsinxx(argz,twoorder);
-
-                dot1 = unitkx*kper*qx + unitky*lper*qy + unitkz*mper*qz;
-                dot2 = qx*qx + qy*qy + qz*qz;
-                u1   = sx*sy*sz;
-                u2   = wx*wy*wz;
-                u3   = numerator*u1*u2*dot1;
-                sum1 += u1*u1*MY_4PI*MY_4PI/dot2;
-                sum2 += u3*u3/dot2;
-              }
-            }
-          }
-          qopt += sum1 - sum2/denominator;
-        }
-      }
-    }
-  }
-  double qopt_all;
-  MPI_Allreduce(&qopt,&qopt_all,1,MPI_DOUBLE,MPI_SUM,world);
-  return qopt_all;
-}
-
-/* ----------------------------------------------------------------------
-   compute qopt_ad
-------------------------------------------------------------------------- */
-
-double PPPMStagger::compute_qopt_ad()
-{
-  double qopt = 0.0;
-  const double * const prd = domain->prd;
-
-  const double xprd = prd[0];
-  const double yprd = prd[1];
-  const double zprd = prd[2];
-  const double zprd_slab = zprd*slab_volfactor;
-  const double unitkx = (MY_2PI/xprd);
-  const double unitky = (MY_2PI/yprd);
-  const double unitkz = (MY_2PI/zprd_slab);
-
-  double snx,sny,snz;
-  double cnx,cny,cnz;
-  double argx,argy,argz,wx,wy,wz,sx,sy,sz,qx,qy,qz;
-  double sum1,sum2,sum3,sum4,sum5,sum6,dot2;
-  double u1,u2,sqk;
-
-  int k,l,m,n,nx,ny,nz,kper,lper,mper;
-
-  const int nbx = 2;
-  const int nby = 2;
-  const int nbz = 2;
-
-  const int twoorder = 2*order;
-
-  n = 0;
-  for (m = nzlo_fft; m <= nzhi_fft; m++) {
-    mper = m - nz_pppm*(2*m/nz_pppm);
-    snz = square(sin(0.5*unitkz*mper*zprd_slab/nz_pppm));
-    cnz = cos(0.5*unitkz*mper*zprd_slab/nz_pppm);
-
-    for (l = nylo_fft; l <= nyhi_fft; l++) {
-      lper = l - ny_pppm*(2*l/ny_pppm);
-      sny = square(sin(0.5*unitky*lper*yprd/ny_pppm));
-      cny = cos(0.5*unitky*lper*yprd/ny_pppm);
-
-      for (k = nxlo_fft; k <= nxhi_fft; k++) {
-        kper = k - nx_pppm*(2*k/nx_pppm);
-        snx = square(sin(0.5*unitkx*kper*xprd/nx_pppm));
-        cnx = cos(0.5*unitkx*kper*xprd/nx_pppm);
-
-        sqk = square(unitkx*kper) + square(unitky*lper) + square(unitkz*mper);
-
-        if (sqk != 0.0) {
-          sum1 = 0.0;
-          sum2 = 0.0;
-          sum3 = 0.0;
-          sum4 = 0.0;
-          sum5 = 0.0;
-          sum6 = 0.0;
-
-          for (nx = -nbx; nx <= nbx; nx++) {
-            qx = unitkx*(kper+nx_pppm*nx);
-            sx = exp(-0.25*square(qx/g_ewald));
-            argx = 0.5*qx*xprd/nx_pppm;
-            wx = powsinxx(argx,twoorder);
-
-            for (ny = -nby; ny <= nby; ny++) {
-              qy = unitky*(lper+ny_pppm*ny);
-              sy = exp(-0.25*square(qy/g_ewald));
-              argy = 0.5*qy*yprd/ny_pppm;
-              wy = powsinxx(argy,twoorder);
-
-              for (nz = -nbz; nz <= nbz; nz++) {
-                qz = unitkz*(mper+nz_pppm*nz);
-                sz = exp(-0.25*square(qz/g_ewald));
-                argz = 0.5*qz*zprd_slab/nz_pppm;
-                wz = powsinxx(argz,twoorder);
-
-                dot2 = qx*qx + qy*qy + qz*qz;
-                u1   = sx*sy*sz;
-                u2   = wx*wy*wz;
-                sum1 += u1*u1/dot2*MY_4PI*MY_4PI;
-                sum2 += u1*u1*u2*u2*MY_4PI*MY_4PI;
-                sum3 += u2;
-                sum4 += dot2*u2;
-                sum5 += u2*powint(-1.0,nx+ny+nz);
-                sum6 += dot2*u2*powint(-1.0,nx+ny+nz);
-              }
-            }
-          }
-          qopt += sum1 - sum2/(0.5*(sum3*sum4 + sum5*sum6));
-        }
-      }
-    }
-  }
-  double qopt_all;
-  MPI_Allreduce(&qopt,&qopt_all,1,MPI_DOUBLE,MPI_SUM,world);
-  return qopt_all;
-}
-
-/* ----------------------------------------------------------------------
-   pre-compute Green's function denominator expansion coeffs, Gamma(2n)
-------------------------------------------------------------------------- */
-
-void PPPMStagger::compute_gf_denom()
-{
-  if (gf_b) memory->destroy(gf_b);
-  memory->create(gf_b,order,"pppm:gf_b");
-
-  int k,l,m;
-
-  for (l = 1; l < order; l++) gf_b[l] = 0.0;
-  gf_b[0] = 1.0;
-
-  for (m = 1; m < order; m++) {
-    for (l = m; l > 0; l--)
-      gf_b[l] = 4.0 * (gf_b[l]*(l-m)*(l-m-0.5)-gf_b[l-1]*(l-m-1)*(l-m-1));
-    gf_b[0] = 4.0 * (gf_b[0]*(l-m)*(l-m-0.5));
-  }
-
-  bigint ifact = 1;
-  for (k = 1; k < 2*order; k++) ifact *= k;
-  double gaminv = 1.0/ifact;
-  for (l = 0; l < order; l++) gf_b[l] *= gaminv;
-}
-
-/* ----------------------------------------------------------------------
-   pre-compute modified (Hockney-Eastwood) Coulomb Green's function
-------------------------------------------------------------------------- */
-
-void PPPMStagger::compute_gf_ik()
-{
-  const double * const prd = domain->prd;
-
-  const double xprd = prd[0];
-  const double yprd = prd[1];
-  const double zprd = prd[2];
-  const double zprd_slab = zprd*slab_volfactor;
-  const double unitkx = (MY_2PI/xprd);
-  const double unitky = (MY_2PI/yprd);
-  const double unitkz = (MY_2PI/zprd_slab);
-
-  double snx,sny,snz;
-  double cnx,cny,cnz;
-  double argx,argy,argz,wx,wy,wz,sx,sy,sz,qx,qy,qz;
-  double sum1,dot1,dot2;
-  double numerator,denominator;
-  double sqk;
-
-  int k,l,m,n,nx,ny,nz,kper,lper,mper;
-
-  const int nbx = static_cast ((g_ewald*xprd/(MY_PI*nx_pppm)) *
-                                    pow(-log(EPS_HOC),0.25));
-  const int nby = static_cast ((g_ewald*yprd/(MY_PI*ny_pppm)) *
-                                    pow(-log(EPS_HOC),0.25));
-  const int nbz = static_cast ((g_ewald*zprd_slab/(MY_PI*nz_pppm)) *
-                                    pow(-log(EPS_HOC),0.25));
-  const int twoorder = 2*order;
-
-  n = 0;
-  for (m = nzlo_fft; m <= nzhi_fft; m++) {
-    mper = m - nz_pppm*(2*m/nz_pppm);
-    snz = square(sin(0.5*unitkz*mper*zprd_slab/nz_pppm));
-    cnz = cos(0.5*unitkz*mper*zprd_slab/nz_pppm);
-
-    for (l = nylo_fft; l <= nyhi_fft; l++) {
-      lper = l - ny_pppm*(2*l/ny_pppm);
-      sny = square(sin(0.5*unitky*lper*yprd/ny_pppm));
-      cny = cos(0.5*unitky*lper*yprd/ny_pppm);
-
-      for (k = nxlo_fft; k <= nxhi_fft; k++) {
-        kper = k - nx_pppm*(2*k/nx_pppm);
-        snx = square(sin(0.5*unitkx*kper*xprd/nx_pppm));
-        cnx = cos(0.5*unitkx*kper*xprd/nx_pppm);
-
-        sqk = square(unitkx*kper) + square(unitky*lper) + square(unitkz*mper);
-
-        if (sqk != 0.0) {
-          numerator = MY_4PI/sqk;
-          denominator = 0.5*(gf_denom(snx,sny,snz) + gf_denom2(cnx,cny,cnz));
-          sum1 = 0.0;
-
-          for (nx = -nbx; nx <= nbx; nx++) {
-            qx = unitkx*(kper+nx_pppm*nx);
-            sx = exp(-0.25*square(qx/g_ewald));
-            argx = 0.5*qx*xprd/nx_pppm;
-            wx = powsinxx(argx,twoorder);
-
-            for (ny = -nby; ny <= nby; ny++) {
-              qy = unitky*(lper+ny_pppm*ny);
-              sy = exp(-0.25*square(qy/g_ewald));
-              argy = 0.5*qy*yprd/ny_pppm;
-              wy = powsinxx(argy,twoorder);
-
-              for (nz = -nbz; nz <= nbz; nz++) {
-                qz = unitkz*(mper+nz_pppm*nz);
-                sz = exp(-0.25*square(qz/g_ewald));
-                argz = 0.5*qz*zprd_slab/nz_pppm;
-                wz = powsinxx(argz,twoorder);
-
-                dot1 = unitkx*kper*qx + unitky*lper*qy + unitkz*mper*qz;
-                dot2 = qx*qx+qy*qy+qz*qz;
-                sum1 += (dot1/dot2) * sx*sy*sz * wx*wy*wz;
-              }
-            }
-          }
-          greensfn[n++] = numerator*sum1/denominator;
-        } else greensfn[n++] = 0.0;
-      }
-    }
-  }
-}
-
-/* ----------------------------------------------------------------------
-   compute optimized Green's function for energy calculation
-------------------------------------------------------------------------- */
-
-void PPPMStagger::compute_gf_ad()
-{
-  const double * const prd = domain->prd;
-
-  const double xprd = prd[0];
-  const double yprd = prd[1];
-  const double zprd = prd[2];
-  const double zprd_slab = zprd*slab_volfactor;
-  const double unitkx = (MY_2PI/xprd);
-  const double unitky = (MY_2PI/yprd);
-  const double unitkz = (MY_2PI/zprd_slab);
-
-  double snx,sny,snz,sqk;
-  double cnx,cny,cnz;
-  double argx,argy,argz,wx,wy,wz,sx,sy,sz,qx,qy,qz;
-  double numerator,denominator;
-  int k,l,m,n,kper,lper,mper;
-
-  const int twoorder = 2*order;
-
-  for (int i = 0; i < 6; i++) sf_coeff[i] = 0.0;
-
-  n = 0;
-  for (m = nzlo_fft; m <= nzhi_fft; m++) {
-    mper = m - nz_pppm*(2*m/nz_pppm);
-    qz = unitkz*mper;
-    snz = square(sin(0.5*qz*zprd_slab/nz_pppm));
-    cnz = cos(0.5*qz*zprd_slab/nz_pppm);
-    sz = exp(-0.25*square(qz/g_ewald));
-    argz = 0.5*qz*zprd_slab/nz_pppm;
-    wz = powsinxx(argz,twoorder);
-
-    for (l = nylo_fft; l <= nyhi_fft; l++) {
-      lper = l - ny_pppm*(2*l/ny_pppm);
-      qy = unitky*lper;
-      sny = square(sin(0.5*qy*yprd/ny_pppm));
-      cny = cos(0.5*qy*yprd/ny_pppm);
-      sy = exp(-0.25*square(qy/g_ewald));
-      argy = 0.5*qy*yprd/ny_pppm;
-      wy = powsinxx(argy,twoorder);
-
-      for (k = nxlo_fft; k <= nxhi_fft; k++) {
-        kper = k - nx_pppm*(2*k/nx_pppm);
-        qx = unitkx*kper;
-        snx = square(sin(0.5*qx*xprd/nx_pppm));
-        cnx = cos(0.5*qx*xprd/nx_pppm);
-        sx = exp(-0.25*square(qx/g_ewald));
-        argx = 0.5*qx*xprd/nx_pppm;
-        wx = powsinxx(argx,twoorder);
-
-        sqk = qx*qx + qy*qy + qz*qz;
-
-        if (sqk != 0.0) {
-          numerator = MY_4PI/sqk;
-          denominator = 0.5*(gf_denom(snx,sny,snz) + gf_denom2(cnx,cny,cnz));
-          greensfn[n] = numerator*sx*sy*sz*wx*wy*wz/denominator;
-          sf_coeff[0] += sf_precoeff1[n]*greensfn[n];
-          sf_coeff[1] += sf_precoeff2[n]*greensfn[n];
-          sf_coeff[2] += sf_precoeff3[n]*greensfn[n];
-          sf_coeff[3] += sf_precoeff4[n]*greensfn[n];
-          sf_coeff[4] += sf_precoeff5[n]*greensfn[n];
-          sf_coeff[5] += sf_precoeff6[n]*greensfn[n];
-          n++;
-        } else {
-          greensfn[n] = 0.0;
-          sf_coeff[0] += sf_precoeff1[n]*greensfn[n];
-          sf_coeff[1] += sf_precoeff2[n]*greensfn[n];
-          sf_coeff[2] += sf_precoeff3[n]*greensfn[n];
-          sf_coeff[3] += sf_precoeff4[n]*greensfn[n];
-          sf_coeff[4] += sf_precoeff5[n]*greensfn[n];
-          sf_coeff[5] += sf_precoeff6[n]*greensfn[n];
-          n++;
-        }
-      }
-    }
-  }
-
-  // compute the coefficients for the self-force correction
-
-  double prex, prey, prez;
-  prex = prey = prez = MY_PI/volume;
-  prex *= nx_pppm/xprd;
-  prey *= ny_pppm/yprd;
-  prez *= nz_pppm/zprd_slab;
-  sf_coeff[0] *= prex;
-  sf_coeff[1] *= prex*2;
-  sf_coeff[2] *= prey;
-  sf_coeff[3] *= prey*2;
-  sf_coeff[4] *= prez;
-  sf_coeff[5] *= prez*2;
-
-  // communicate values with other procs
-
-  double tmp[6];
-  MPI_Allreduce(sf_coeff,tmp,6,MPI_DOUBLE,MPI_SUM,world);
-  for (n = 0; n < 6; n++) sf_coeff[n] = tmp[n];
-}
-
-/* ----------------------------------------------------------------------
-   find center grid pt for each of my particles
-   check that full stencil for the particle will fit in my 3d brick
-   store central grid pt indices in part2grid array
-------------------------------------------------------------------------- */
-
-void PPPMStagger::particle_map()
-{
-  int nx,ny,nz;
-
-  double **x = atom->x;
-  int nlocal = atom->nlocal;
-
-  int flag = 0;
-  for (int i = 0; i < nlocal; i++) {
-
-    // (nx,ny,nz) = global coords of grid pt to "lower left" of charge
-    // current particle coord can be outside global and local box
-    // add/subtract OFFSET to avoid int(-0.75) = 0 when want it to be -1
-
-    nx = static_cast ((x[i][0]-boxlo[0])*delxinv+shift + stagger) - OFFSET;
-    ny = static_cast ((x[i][1]-boxlo[1])*delyinv+shift + stagger) - OFFSET;
-    nz = static_cast ((x[i][2]-boxlo[2])*delzinv+shift + stagger) - OFFSET;
-
-    part2grid[i][0] = nx;
-    part2grid[i][1] = ny;
-    part2grid[i][2] = nz;
-
-    // check that entire stencil around nx,ny,nz will fit in my 3d brick
-
-    if (nx+nlower < nxlo_out || nx+nupper > nxhi_out ||
-        ny+nlower < nylo_out || ny+nupper > nyhi_out ||
-        nz+nlower < nzlo_out || nz+nupper > nzhi_out)
-      flag = 1;
-  }
-
-  if (flag) error->one(FLERR,"Out of range atoms - cannot compute PPPM");
-}
-
-/* ----------------------------------------------------------------------
-   create discretized "density" on section of global grid due to my particles
-   density(x,y,z) = charge "density" at grid points of my 3d brick
-   (nxlo:nxhi,nylo:nyhi,nzlo:nzhi) is extent of my brick (including ghosts)
-   in global grid
-------------------------------------------------------------------------- */
-
-void PPPMStagger::make_rho()
-{
-  int l,m,n,nx,ny,nz,mx,my,mz;
-  FFT_SCALAR dx,dy,dz,x0,y0,z0;
-
-  // clear 3d density array
-
-  memset(&(density_brick[nzlo_out][nylo_out][nxlo_out]),0,
-         ngrid*sizeof(FFT_SCALAR));
-
-  // loop over my charges, add their contribution to nearby grid points
-  // (nx,ny,nz) = global coords of grid pt to "lower left" of charge
-  // (dx,dy,dz) = distance to "lower left" grid pt
-  // (mx,my,mz) = global coords of moving stencil pt
-
-  double *q = atom->q;
-  double **x = atom->x;
-  int nlocal = atom->nlocal;
-
-  for (int i = 0; i < nlocal; i++) {
-
-    nx = part2grid[i][0];
-    ny = part2grid[i][1];
-    nz = part2grid[i][2];
-    dx = nx+shiftone - (x[i][0]-boxlo[0])*delxinv - stagger;
-    dy = ny+shiftone - (x[i][1]-boxlo[1])*delyinv - stagger;
-    dz = nz+shiftone - (x[i][2]-boxlo[2])*delzinv - stagger;
-
-    compute_rho1d(dx,dy,dz);
-
-    z0 = delvolinv * q[i];
-    for (n = nlower; n <= nupper; n++) {
-      mz = n+nz;
-      y0 = z0*rho1d[2][n];
-      for (m = nlower; m <= nupper; m++) {
-        my = m+ny;
-        x0 = y0*rho1d[1][m];
-        for (l = nlower; l <= nupper; l++) {
-          mx = l+nx;
-          density_brick[mz][my][mx] += x0*rho1d[0][l];
-        }
-      }
-    }
-  }
-}
-
-/* ----------------------------------------------------------------------
-   interpolate from grid to get electric field & force on my particles for ik
-------------------------------------------------------------------------- */
-
-void PPPMStagger::fieldforce_ik()
-{
-  int i,l,m,n,nx,ny,nz,mx,my,mz;
-  FFT_SCALAR dx,dy,dz,x0,y0,z0;
-  FFT_SCALAR ekx,eky,ekz;
-
-  // loop over my charges, interpolate electric field from nearby grid points
-  // (nx,ny,nz) = global coords of grid pt to "lower left" of charge
-  // (dx,dy,dz) = distance to "lower left" grid pt
-  // (mx,my,mz) = global coords of moving stencil pt
-  // ek = 3 components of E-field on particle
-
-  double *q = atom->q;
-  double **x = atom->x;
-  double **f = atom->f;
-
-  int nlocal = atom->nlocal;
-
-  for (i = 0; i < nlocal; i++) {
-    nx = part2grid[i][0];
-    ny = part2grid[i][1];
-    nz = part2grid[i][2];
-    dx = nx+shiftone - (x[i][0]-boxlo[0])*delxinv - stagger;
-    dy = ny+shiftone - (x[i][1]-boxlo[1])*delyinv - stagger;
-    dz = nz+shiftone - (x[i][2]-boxlo[2])*delzinv - stagger;
-
-    compute_rho1d(dx,dy,dz);
-
-    ekx = eky = ekz = ZEROF;
-    for (n = nlower; n <= nupper; n++) {
-      mz = n+nz;
-      z0 = rho1d[2][n];
-      for (m = nlower; m <= nupper; m++) {
-        my = m+ny;
-        y0 = z0*rho1d[1][m];
-        for (l = nlower; l <= nupper; l++) {
-          mx = l+nx;
-          x0 = y0*rho1d[0][l];
-          ekx -= x0*vdx_brick[mz][my][mx];
-          eky -= x0*vdy_brick[mz][my][mx];
-          ekz -= x0*vdz_brick[mz][my][mx];
-        }
-      }
-    }
-
-    // convert E-field to force
-
-    const double qfactor = force->qqrd2e * scale * q[i] / float(nstagger);
-    f[i][0] += qfactor*ekx;
-    f[i][1] += qfactor*eky;
-    if (slabflag != 2) f[i][2] += qfactor*ekz;
-  }
-}
-
-/* ----------------------------------------------------------------------
-   interpolate from grid to get electric field & force on my particles for ad
-------------------------------------------------------------------------- */
-
-void PPPMStagger::fieldforce_ad()
-{
-  int i,l,m,n,nx,ny,nz,mx,my,mz;
-  FFT_SCALAR dx,dy,dz;
-  FFT_SCALAR ekx,eky,ekz;
-  double s1,s2,s3;
-  double sf = 0.0;
-  double *prd;
-
-  prd = domain->prd;
-  double xprd = prd[0];
-  double yprd = prd[1];
-  double zprd = prd[2];
-
-  double hx_inv = nx_pppm/xprd;
-  double hy_inv = ny_pppm/yprd;
-  double hz_inv = nz_pppm/zprd;
-
-  // loop over my charges, interpolate electric field from nearby grid points
-  // (nx,ny,nz) = global coords of grid pt to "lower left" of charge
-  // (dx,dy,dz) = distance to "lower left" grid pt
-  // (mx,my,mz) = global coords of moving stencil pt
-  // ek = 3 components of E-field on particle
-
-  double *q = atom->q;
-  double **x = atom->x;
-  double **f = atom->f;
-
-  int nlocal = atom->nlocal;
-
-  for (i = 0; i < nlocal; i++) {
-    nx = part2grid[i][0];
-    ny = part2grid[i][1];
-    nz = part2grid[i][2];
-    dx = nx+shiftone - (x[i][0]-boxlo[0])*delxinv - stagger;
-    dy = ny+shiftone - (x[i][1]-boxlo[1])*delyinv - stagger;
-    dz = nz+shiftone - (x[i][2]-boxlo[2])*delzinv - stagger;
-
-    compute_rho1d(dx,dy,dz);
-    compute_drho1d(dx,dy,dz);
-
-    ekx = eky = ekz = ZEROF;
-    for (n = nlower; n <= nupper; n++) {
-      mz = n+nz;
-      for (m = nlower; m <= nupper; m++) {
-        my = m+ny;
-        for (l = nlower; l <= nupper; l++) {
-          mx = l+nx;
-          ekx += drho1d[0][l]*rho1d[1][m]*rho1d[2][n]*u_brick[mz][my][mx];
-          eky += rho1d[0][l]*drho1d[1][m]*rho1d[2][n]*u_brick[mz][my][mx];
-          ekz += rho1d[0][l]*rho1d[1][m]*drho1d[2][n]*u_brick[mz][my][mx];
-        }
-      }
-    }
-    ekx *= hx_inv;
-    eky *= hy_inv;
-    ekz *= hz_inv;
-
-    // convert E-field to force and substract self forces
-
-    const double qfactor = force->qqrd2e * scale / float(nstagger);
-
-    s1 = x[i][0]*hx_inv + stagger;
-    s2 = x[i][1]*hy_inv + stagger;
-    s3 = x[i][2]*hz_inv + stagger;
-    sf = sf_coeff[0]*sin(2*MY_PI*s1);
-    sf += sf_coeff[1]*sin(4*MY_PI*s1);
-    sf *= 2*q[i]*q[i];
-    f[i][0] += qfactor*(ekx*q[i] - sf);
-
-    sf = sf_coeff[2]*sin(2*MY_PI*s2);
-    sf += sf_coeff[3]*sin(4*MY_PI*s2);
-    sf *= 2*q[i]*q[i];
-    f[i][1] += qfactor*(eky*q[i] - sf);
-
-
-    sf = sf_coeff[4]*sin(2*MY_PI*s3);
-    sf += sf_coeff[5]*sin(4*MY_PI*s3);
-    sf *= 2*q[i]*q[i];
-    if (slabflag != 2) f[i][2] += qfactor*(ekz*q[i] - sf);
-  }
-}
-
-/* ----------------------------------------------------------------------
-   interpolate from grid to get per-atom energy/virial
-------------------------------------------------------------------------- */
-
-void PPPMStagger::fieldforce_peratom()
-{
-  int i,l,m,n,nx,ny,nz,mx,my,mz;
-  FFT_SCALAR dx,dy,dz,x0,y0,z0;
-  FFT_SCALAR u,v0,v1,v2,v3,v4,v5;
-
-  // loop over my charges, interpolate from nearby grid points
-  // (nx,ny,nz) = global coords of grid pt to "lower left" of charge
-  // (dx,dy,dz) = distance to "lower left" grid pt
-  // (mx,my,mz) = global coords of moving stencil pt
-
-  double *q = atom->q;
-  double **x = atom->x;
-
-  int nlocal = atom->nlocal;
-
-  for (i = 0; i < nlocal; i++) {
-    nx = part2grid[i][0];
-    ny = part2grid[i][1];
-    nz = part2grid[i][2];
-    dx = nx+shiftone - (x[i][0]-boxlo[0])*delxinv - stagger;
-    dy = ny+shiftone - (x[i][1]-boxlo[1])*delyinv - stagger;
-    dz = nz+shiftone - (x[i][2]-boxlo[2])*delzinv - stagger;
-
-    compute_rho1d(dx,dy,dz);
-
-    u = v0 = v1 = v2 = v3 = v4 = v5 = ZEROF;
-    for (n = nlower; n <= nupper; n++) {
-      mz = n+nz;
-      z0 = rho1d[2][n];
-      for (m = nlower; m <= nupper; m++) {
-        my = m+ny;
-        y0 = z0*rho1d[1][m];
-        for (l = nlower; l <= nupper; l++) {
-          mx = l+nx;
-          x0 = y0*rho1d[0][l];
-          if (eflag_atom) u += x0*u_brick[mz][my][mx];
-          if (vflag_atom) {
-            v0 += x0*v0_brick[mz][my][mx];
-            v1 += x0*v1_brick[mz][my][mx];
-            v2 += x0*v2_brick[mz][my][mx];
-            v3 += x0*v3_brick[mz][my][mx];
-            v4 += x0*v4_brick[mz][my][mx];
-            v5 += x0*v5_brick[mz][my][mx];
-          }
-        }
-      }
-    }
-
-    if (eflag_atom) eatom[i] += q[i]*u/float(nstagger);
-    if (vflag_atom) {
-      vatom[i][0] += q[i]*v0/float(nstagger);
-      vatom[i][1] += q[i]*v1/float(nstagger);
-      vatom[i][2] += q[i]*v2/float(nstagger);
-      vatom[i][3] += q[i]*v3/float(nstagger);
-      vatom[i][4] += q[i]*v4/float(nstagger);
-      vatom[i][5] += q[i]*v5/float(nstagger);
-    }
-  }
-}
-
-/* ----------------------------------------------------------------------
-   perform and time the 1d FFTs required for N timesteps
-------------------------------------------------------------------------- */
-
-int PPPMStagger::timing_1d(int n, double &time1d)
-{
-  PPPM::timing_1d(n,time1d);
-  time1d *= 2.0;
-
-  if (differentiation_flag) return 2;
-  return 4;
-}
-
-/* ----------------------------------------------------------------------
-   perform and time the 3d FFTs required for N timesteps
-------------------------------------------------------------------------- */
-
-int PPPMStagger::timing_3d(int n, double &time3d)
-{
-  PPPM::timing_3d(n,time3d);
-  time3d *= 2.0;
-
-  if (differentiation_flag) return 2;
-  return 4;
-}
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Stan Moore (Sandia)
+------------------------------------------------------------------------- */
+
+#include "lmptype.h"
+#include "mpi.h"
+#include "string.h"
+#include "stdio.h"
+#include "stdlib.h"
+#include "math.h"
+#include "pppm_stagger.h"
+#include "atom.h"
+#include "commgrid.h"
+#include "force.h"
+#include "domain.h"
+#include "memory.h"
+#include "error.h"
+
+#include "math_const.h"
+#include "math_special.h"
+
+using namespace LAMMPS_NS;
+using namespace MathConst;
+using namespace MathSpecial;
+
+#define OFFSET 16384
+#define EPS_HOC 1.0e-7
+
+enum{REVERSE_RHO};
+enum{FORWARD_IK,FORWARD_AD,FORWARD_IK_PERATOM,FORWARD_AD_PERATOM};
+
+#ifdef FFT_SINGLE
+#define ZEROF 0.0f
+#define ONEF  1.0f
+#else
+#define ZEROF 0.0
+#define ONEF  1.0
+#endif
+
+/* ---------------------------------------------------------------------- */
+
+PPPMStagger::PPPMStagger(LAMMPS *lmp, int narg, char **arg) : 
+  PPPM(lmp, narg, arg)
+{
+  if (narg < 1) error->all(FLERR,"Illegal kspace_style pppm/stagger command");
+  stagger_flag = 1;
+  group_group_enable = 0;
+
+  memory->create(gf_b2,8,7,"pppm_stagger:gf_b2");
+  gf_b2[1][0] = 1.0;
+  gf_b2[2][0] = 5.0 / 6.0;
+  gf_b2[2][1] = 1.0 / 6.0;
+  gf_b2[3][0] = 61.0 / 120.0;
+  gf_b2[3][1] = 29.0 / 60.0;
+  gf_b2[3][2] = 1.0 / 120.0;
+  gf_b2[4][0] = 277.0 / 1008.0;
+  gf_b2[4][1] = 1037.0 / 1680.0;
+  gf_b2[4][2] = 181.0 / 1680.00;
+  gf_b2[4][3] = 1.0 / 5040.0;
+  gf_b2[5][0] = 50521.0 / 362880.0;
+  gf_b2[5][1] = 7367.0 / 12960.0;
+  gf_b2[5][2] = 16861.0 / 60480.0;
+  gf_b2[5][3] = 1229.0 / 90720.0;
+  gf_b2[5][4] = 1.0 / 362880.0;
+  gf_b2[6][0] = 540553.0 / 7983360.0;
+  gf_b2[6][1] = 17460701.0 / 39916800.0;
+  gf_b2[6][2] = 8444893.0 / 19958400.0;
+  gf_b2[6][3] = 1409633.0 / 19958400.0;
+  gf_b2[6][4] = 44281.0 / 39916800.0;
+  gf_b2[6][5] = 1.0 / 39916800.0;
+  gf_b2[7][0] = 199360981.0 / 6227020800.0;
+  gf_b2[7][1] = 103867703.0 / 345945600.0;
+  gf_b2[7][2] = 66714163.0 / 138378240.0;
+  gf_b2[7][3] = 54085121.0 / 311351040.0;
+  gf_b2[7][4] = 1640063.0 / 138378240.0;
+  gf_b2[7][5] = 671.0 / 10483200.0;
+  gf_b2[7][6] = 1.0 / 6227020800.0;
+}
+
+/* ----------------------------------------------------------------------
+   free all memory
+------------------------------------------------------------------------- */
+
+PPPMStagger::~PPPMStagger()
+{
+  memory->destroy(gf_b2);
+}
+
+/* ----------------------------------------------------------------------
+   called once before run
+------------------------------------------------------------------------- */
+
+void PPPMStagger::init()
+{
+  // error check
+
+  if (domain->triclinic)
+   error->all(FLERR,"Cannot (yet) use kspace_style pppm/stagger "
+              "with triclinic systems");
+
+  PPPM::init();
+}
+
+/* ----------------------------------------------------------------------
+   compute the PPPM long-range force, energy, virial
+------------------------------------------------------------------------- */
+
+void PPPMStagger::compute(int eflag, int vflag)
+{
+  int i,j;
+
+  // set energy/virial flags
+  // invoke allocate_peratom() if needed for first time
+
+  if (eflag || vflag) ev_setup(eflag,vflag);
+  else evflag = evflag_atom = eflag_global = vflag_global =
+         eflag_atom = vflag_atom = 0;
+
+  if (evflag_atom && !peratom_allocate_flag) {
+    allocate_peratom();
+    cg_peratom->ghost_notify();
+    cg_peratom->setup();
+  }
+
+  // convert atoms from box to lamda coords
+
+  if (triclinic == 0) boxlo = domain->boxlo;
+  else {
+    boxlo = domain->boxlo_lamda;
+    domain->x2lamda(atom->nlocal);
+  }
+
+  // extend size of per-atom arrays if necessary
+
+  if (atom->nlocal > nmax) {
+    memory->destroy(part2grid);
+    nmax = atom->nmax;
+    memory->create(part2grid,nmax,3,"pppm:part2grid");
+  }
+
+  nstagger = 2;
+
+  stagger = 0.0;
+  for (int n=0; nreverse_comm(this,REVERSE_RHO);
+    brick2fft();
+
+    // compute potential gradient on my FFT grid and
+    //   portion of e_long on this proc's FFT grid
+    // return gradients (electric fields) in 3d brick decomposition
+    // also performs per-atom calculations via poisson_peratom()
+
+    poisson();
+
+    // all procs communicate E-field values
+    // to fill ghost cells surrounding their 3d bricks
+    
+    if (differentiation_flag == 1) cg->forward_comm(this,FORWARD_AD);
+    else cg->forward_comm(this,FORWARD_IK);
+
+    // extra per-atom energy/virial communication
+
+    if (evflag_atom) {
+      if (differentiation_flag == 1 && vflag_atom) 
+        cg_peratom->forward_comm(this,FORWARD_AD_PERATOM);
+      else if (differentiation_flag == 0)
+        cg_peratom->forward_comm(this,FORWARD_IK_PERATOM);
+    }
+
+    // calculate the force on my particles
+
+    fieldforce();
+
+    // extra per-atom energy/virial communication
+
+    if (evflag_atom) fieldforce_peratom();
+
+    stagger += 1.0/float(nstagger);
+  }
+
+  // sum global energy across procs and add in volume-dependent term
+
+  const double qscale = force->qqrd2e * scale;
+
+  if (eflag_global) {
+    double energy_all;
+    MPI_Allreduce(&energy,&energy_all,1,MPI_DOUBLE,MPI_SUM,world);
+    energy = energy_all;
+
+    energy *= 0.5*volume/float(nstagger);
+    energy -= g_ewald*qsqsum/MY_PIS +
+      MY_PI2*qsum*qsum / (g_ewald*g_ewald*volume);
+    energy *= qscale;
+  }
+
+  // sum global virial across procs
+
+  if (vflag_global) {
+    double virial_all[6];
+    MPI_Allreduce(virial,virial_all,6,MPI_DOUBLE,MPI_SUM,world);
+    for (i = 0; i < 6; i++) virial[i] = 0.5*qscale*volume*virial_all[i]/float(nstagger);
+  }
+
+  // per-atom energy/virial
+  // energy includes self-energy correction
+  // notal accounts for TIP4P tallying eatom/vatom for ghost atoms
+
+  if (evflag_atom) {
+    double *q = atom->q;
+    int nlocal = atom->nlocal;
+    int ntotal = nlocal;
+    if (tip4pflag) ntotal += atom->nghost;
+
+    if (eflag_atom) {
+      for (i = 0; i < nlocal; i++) {
+        eatom[i] *= 0.5;
+        eatom[i] -= g_ewald*q[i]*q[i]/MY_PIS + MY_PI2*q[i]*qsum /
+          (g_ewald*g_ewald*volume);
+        eatom[i] *= qscale;
+      }
+      for (i = nlocal; i < ntotal; i++) eatom[i] *= 0.5*qscale;
+    }
+
+    if (vflag_atom) {
+      for (i = 0; i < ntotal; i++)
+        for (j = 0; j < 6; j++) vatom[i][j] *= 0.5*qscale;
+    }
+  }
+
+  // 2d slab correction
+
+  if (slabflag == 1) slabcorr();
+
+  // convert atoms back from lamda to box coords
+
+  if (triclinic) domain->lamda2x(atom->nlocal);
+}
+
+/* ----------------------------------------------------------------------
+   compute qopt
+------------------------------------------------------------------------- */
+
+double PPPMStagger::compute_qopt()
+{
+  if (differentiation_flag == 1)
+    return compute_qopt_ad();
+
+  double qopt = 0.0;
+  const double * const prd = domain->prd;
+
+  const double xprd = prd[0];
+  const double yprd = prd[1];
+  const double zprd = prd[2];
+  const double zprd_slab = zprd*slab_volfactor;
+  const double unitkx = (MY_2PI/xprd);
+  const double unitky = (MY_2PI/yprd);
+  const double unitkz = (MY_2PI/zprd_slab);
+
+  double snx,sny,snz;
+  double cnx,cny,cnz;
+  double argx,argy,argz,wx,wy,wz,sx,sy,sz,qx,qy,qz;
+  double sum1,sum2,dot1,dot2;
+  double numerator,denominator;
+  double u1,u2,u3,sqk;
+
+  int k,l,m,n,nx,ny,nz,kper,lper,mper;
+
+  const int nbx = 2;
+  const int nby = 2;
+  const int nbz = 2;
+
+  const int twoorder = 2*order;
+
+  n = 0;
+  for (m = nzlo_fft; m <= nzhi_fft; m++) {
+    mper = m - nz_pppm*(2*m/nz_pppm);
+    snz = square(sin(0.5*unitkz*mper*zprd_slab/nz_pppm));
+    cnz = cos(0.5*unitkz*mper*zprd_slab/nz_pppm);
+
+    for (l = nylo_fft; l <= nyhi_fft; l++) {
+      lper = l - ny_pppm*(2*l/ny_pppm);
+      sny = square(sin(0.5*unitky*lper*yprd/ny_pppm));
+      cny = cos(0.5*unitky*lper*yprd/ny_pppm);
+
+      for (k = nxlo_fft; k <= nxhi_fft; k++) {
+        kper = k - nx_pppm*(2*k/nx_pppm);
+        snx = square(sin(0.5*unitkx*kper*xprd/nx_pppm));
+        cnx = cos(0.5*unitkx*kper*xprd/nx_pppm);
+
+        sqk = square(unitkx*kper) + square(unitky*lper) + square(unitkz*mper);
+
+        if (sqk != 0.0) {
+          numerator = MY_4PI/sqk;
+          denominator = 0.5*(gf_denom(snx,sny,snz) + gf_denom2(cnx,cny,cnz));
+          sum1 = 0.0;
+          sum2 = 0.0;
+
+          for (nx = -nbx; nx <= nbx; nx++) {
+            qx = unitkx*(kper+nx_pppm*nx);
+            sx = exp(-0.25*square(qx/g_ewald));
+            argx = 0.5*qx*xprd/nx_pppm;
+            wx = powsinxx(argx,twoorder);
+
+            for (ny = -nby; ny <= nby; ny++) {
+              qy = unitky*(lper+ny_pppm*ny);
+              sy = exp(-0.25*square(qy/g_ewald));
+              argy = 0.5*qy*yprd/ny_pppm;
+              wy = powsinxx(argy,twoorder);
+
+              for (nz = -nbz; nz <= nbz; nz++) {
+                qz = unitkz*(mper+nz_pppm*nz);
+                sz = exp(-0.25*square(qz/g_ewald));
+                argz = 0.5*qz*zprd_slab/nz_pppm;
+                wz = powsinxx(argz,twoorder);
+
+                dot1 = unitkx*kper*qx + unitky*lper*qy + unitkz*mper*qz;
+                dot2 = qx*qx + qy*qy + qz*qz;
+                u1   = sx*sy*sz;
+                u2   = wx*wy*wz;
+                u3   = numerator*u1*u2*dot1;
+                sum1 += u1*u1*MY_4PI*MY_4PI/dot2;
+                sum2 += u3*u3/dot2;
+              }
+            }
+          }
+          qopt += sum1 - sum2/denominator;
+        }
+      }
+    }
+  }
+  double qopt_all;
+  MPI_Allreduce(&qopt,&qopt_all,1,MPI_DOUBLE,MPI_SUM,world);
+  return qopt_all;
+}
+
+/* ----------------------------------------------------------------------
+   compute qopt_ad
+------------------------------------------------------------------------- */
+
+double PPPMStagger::compute_qopt_ad()
+{
+  double qopt = 0.0;
+  const double * const prd = domain->prd;
+
+  const double xprd = prd[0];
+  const double yprd = prd[1];
+  const double zprd = prd[2];
+  const double zprd_slab = zprd*slab_volfactor;
+  const double unitkx = (MY_2PI/xprd);
+  const double unitky = (MY_2PI/yprd);
+  const double unitkz = (MY_2PI/zprd_slab);
+
+  double snx,sny,snz;
+  double cnx,cny,cnz;
+  double argx,argy,argz,wx,wy,wz,sx,sy,sz,qx,qy,qz;
+  double sum1,sum2,sum3,sum4,sum5,sum6,dot2;
+  double u1,u2,sqk;
+
+  int k,l,m,n,nx,ny,nz,kper,lper,mper;
+
+  const int nbx = 2;
+  const int nby = 2;
+  const int nbz = 2;
+
+  const int twoorder = 2*order;
+
+  n = 0;
+  for (m = nzlo_fft; m <= nzhi_fft; m++) {
+    mper = m - nz_pppm*(2*m/nz_pppm);
+    snz = square(sin(0.5*unitkz*mper*zprd_slab/nz_pppm));
+    cnz = cos(0.5*unitkz*mper*zprd_slab/nz_pppm);
+
+    for (l = nylo_fft; l <= nyhi_fft; l++) {
+      lper = l - ny_pppm*(2*l/ny_pppm);
+      sny = square(sin(0.5*unitky*lper*yprd/ny_pppm));
+      cny = cos(0.5*unitky*lper*yprd/ny_pppm);
+
+      for (k = nxlo_fft; k <= nxhi_fft; k++) {
+        kper = k - nx_pppm*(2*k/nx_pppm);
+        snx = square(sin(0.5*unitkx*kper*xprd/nx_pppm));
+        cnx = cos(0.5*unitkx*kper*xprd/nx_pppm);
+
+        sqk = square(unitkx*kper) + square(unitky*lper) + square(unitkz*mper);
+
+        if (sqk != 0.0) {
+          sum1 = 0.0;
+          sum2 = 0.0;
+          sum3 = 0.0;
+          sum4 = 0.0;
+          sum5 = 0.0;
+          sum6 = 0.0;
+
+          for (nx = -nbx; nx <= nbx; nx++) {
+            qx = unitkx*(kper+nx_pppm*nx);
+            sx = exp(-0.25*square(qx/g_ewald));
+            argx = 0.5*qx*xprd/nx_pppm;
+            wx = powsinxx(argx,twoorder);
+
+            for (ny = -nby; ny <= nby; ny++) {
+              qy = unitky*(lper+ny_pppm*ny);
+              sy = exp(-0.25*square(qy/g_ewald));
+              argy = 0.5*qy*yprd/ny_pppm;
+              wy = powsinxx(argy,twoorder);
+
+              for (nz = -nbz; nz <= nbz; nz++) {
+                qz = unitkz*(mper+nz_pppm*nz);
+                sz = exp(-0.25*square(qz/g_ewald));
+                argz = 0.5*qz*zprd_slab/nz_pppm;
+                wz = powsinxx(argz,twoorder);
+
+                dot2 = qx*qx + qy*qy + qz*qz;
+                u1   = sx*sy*sz;
+                u2   = wx*wy*wz;
+                sum1 += u1*u1/dot2*MY_4PI*MY_4PI;
+                sum2 += u1*u1*u2*u2*MY_4PI*MY_4PI;
+                sum3 += u2;
+                sum4 += dot2*u2;
+                sum5 += u2*powint(-1.0,nx+ny+nz);
+                sum6 += dot2*u2*powint(-1.0,nx+ny+nz);
+              }
+            }
+          }
+          qopt += sum1 - sum2/(0.5*(sum3*sum4 + sum5*sum6));
+        }
+      }
+    }
+  }
+  double qopt_all;
+  MPI_Allreduce(&qopt,&qopt_all,1,MPI_DOUBLE,MPI_SUM,world);
+  return qopt_all;
+}
+
+/* ----------------------------------------------------------------------
+   pre-compute Green's function denominator expansion coeffs, Gamma(2n)
+------------------------------------------------------------------------- */
+
+void PPPMStagger::compute_gf_denom()
+{
+  if (gf_b) memory->destroy(gf_b);
+  memory->create(gf_b,order,"pppm:gf_b");
+
+  int k,l,m;
+
+  for (l = 1; l < order; l++) gf_b[l] = 0.0;
+  gf_b[0] = 1.0;
+
+  for (m = 1; m < order; m++) {
+    for (l = m; l > 0; l--)
+      gf_b[l] = 4.0 * (gf_b[l]*(l-m)*(l-m-0.5)-gf_b[l-1]*(l-m-1)*(l-m-1));
+    gf_b[0] = 4.0 * (gf_b[0]*(l-m)*(l-m-0.5));
+  }
+
+  bigint ifact = 1;
+  for (k = 1; k < 2*order; k++) ifact *= k;
+  double gaminv = 1.0/ifact;
+  for (l = 0; l < order; l++) gf_b[l] *= gaminv;
+}
+
+/* ----------------------------------------------------------------------
+   pre-compute modified (Hockney-Eastwood) Coulomb Green's function
+------------------------------------------------------------------------- */
+
+void PPPMStagger::compute_gf_ik()
+{
+  const double * const prd = domain->prd;
+
+  const double xprd = prd[0];
+  const double yprd = prd[1];
+  const double zprd = prd[2];
+  const double zprd_slab = zprd*slab_volfactor;
+  const double unitkx = (MY_2PI/xprd);
+  const double unitky = (MY_2PI/yprd);
+  const double unitkz = (MY_2PI/zprd_slab);
+
+  double snx,sny,snz;
+  double cnx,cny,cnz;
+  double argx,argy,argz,wx,wy,wz,sx,sy,sz,qx,qy,qz;
+  double sum1,dot1,dot2;
+  double numerator,denominator;
+  double sqk;
+
+  int k,l,m,n,nx,ny,nz,kper,lper,mper;
+
+  const int nbx = static_cast ((g_ewald*xprd/(MY_PI*nx_pppm)) *
+                                    pow(-log(EPS_HOC),0.25));
+  const int nby = static_cast ((g_ewald*yprd/(MY_PI*ny_pppm)) *
+                                    pow(-log(EPS_HOC),0.25));
+  const int nbz = static_cast ((g_ewald*zprd_slab/(MY_PI*nz_pppm)) *
+                                    pow(-log(EPS_HOC),0.25));
+  const int twoorder = 2*order;
+
+  n = 0;
+  for (m = nzlo_fft; m <= nzhi_fft; m++) {
+    mper = m - nz_pppm*(2*m/nz_pppm);
+    snz = square(sin(0.5*unitkz*mper*zprd_slab/nz_pppm));
+    cnz = cos(0.5*unitkz*mper*zprd_slab/nz_pppm);
+
+    for (l = nylo_fft; l <= nyhi_fft; l++) {
+      lper = l - ny_pppm*(2*l/ny_pppm);
+      sny = square(sin(0.5*unitky*lper*yprd/ny_pppm));
+      cny = cos(0.5*unitky*lper*yprd/ny_pppm);
+
+      for (k = nxlo_fft; k <= nxhi_fft; k++) {
+        kper = k - nx_pppm*(2*k/nx_pppm);
+        snx = square(sin(0.5*unitkx*kper*xprd/nx_pppm));
+        cnx = cos(0.5*unitkx*kper*xprd/nx_pppm);
+
+        sqk = square(unitkx*kper) + square(unitky*lper) + square(unitkz*mper);
+
+        if (sqk != 0.0) {
+          numerator = MY_4PI/sqk;
+          denominator = 0.5*(gf_denom(snx,sny,snz) + gf_denom2(cnx,cny,cnz));
+          sum1 = 0.0;
+
+          for (nx = -nbx; nx <= nbx; nx++) {
+            qx = unitkx*(kper+nx_pppm*nx);
+            sx = exp(-0.25*square(qx/g_ewald));
+            argx = 0.5*qx*xprd/nx_pppm;
+            wx = powsinxx(argx,twoorder);
+
+            for (ny = -nby; ny <= nby; ny++) {
+              qy = unitky*(lper+ny_pppm*ny);
+              sy = exp(-0.25*square(qy/g_ewald));
+              argy = 0.5*qy*yprd/ny_pppm;
+              wy = powsinxx(argy,twoorder);
+
+              for (nz = -nbz; nz <= nbz; nz++) {
+                qz = unitkz*(mper+nz_pppm*nz);
+                sz = exp(-0.25*square(qz/g_ewald));
+                argz = 0.5*qz*zprd_slab/nz_pppm;
+                wz = powsinxx(argz,twoorder);
+
+                dot1 = unitkx*kper*qx + unitky*lper*qy + unitkz*mper*qz;
+                dot2 = qx*qx+qy*qy+qz*qz;
+                sum1 += (dot1/dot2) * sx*sy*sz * wx*wy*wz;
+              }
+            }
+          }
+          greensfn[n++] = numerator*sum1/denominator;
+        } else greensfn[n++] = 0.0;
+      }
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   compute optimized Green's function for energy calculation
+------------------------------------------------------------------------- */
+
+void PPPMStagger::compute_gf_ad()
+{
+  const double * const prd = domain->prd;
+
+  const double xprd = prd[0];
+  const double yprd = prd[1];
+  const double zprd = prd[2];
+  const double zprd_slab = zprd*slab_volfactor;
+  const double unitkx = (MY_2PI/xprd);
+  const double unitky = (MY_2PI/yprd);
+  const double unitkz = (MY_2PI/zprd_slab);
+
+  double snx,sny,snz,sqk;
+  double cnx,cny,cnz;
+  double argx,argy,argz,wx,wy,wz,sx,sy,sz,qx,qy,qz;
+  double numerator,denominator;
+  int k,l,m,n,kper,lper,mper;
+
+  const int twoorder = 2*order;
+
+  for (int i = 0; i < 6; i++) sf_coeff[i] = 0.0;
+
+  n = 0;
+  for (m = nzlo_fft; m <= nzhi_fft; m++) {
+    mper = m - nz_pppm*(2*m/nz_pppm);
+    qz = unitkz*mper;
+    snz = square(sin(0.5*qz*zprd_slab/nz_pppm));
+    cnz = cos(0.5*qz*zprd_slab/nz_pppm);
+    sz = exp(-0.25*square(qz/g_ewald));
+    argz = 0.5*qz*zprd_slab/nz_pppm;
+    wz = powsinxx(argz,twoorder);
+
+    for (l = nylo_fft; l <= nyhi_fft; l++) {
+      lper = l - ny_pppm*(2*l/ny_pppm);
+      qy = unitky*lper;
+      sny = square(sin(0.5*qy*yprd/ny_pppm));
+      cny = cos(0.5*qy*yprd/ny_pppm);
+      sy = exp(-0.25*square(qy/g_ewald));
+      argy = 0.5*qy*yprd/ny_pppm;
+      wy = powsinxx(argy,twoorder);
+
+      for (k = nxlo_fft; k <= nxhi_fft; k++) {
+        kper = k - nx_pppm*(2*k/nx_pppm);
+        qx = unitkx*kper;
+        snx = square(sin(0.5*qx*xprd/nx_pppm));
+        cnx = cos(0.5*qx*xprd/nx_pppm);
+        sx = exp(-0.25*square(qx/g_ewald));
+        argx = 0.5*qx*xprd/nx_pppm;
+        wx = powsinxx(argx,twoorder);
+
+        sqk = qx*qx + qy*qy + qz*qz;
+
+        if (sqk != 0.0) {
+          numerator = MY_4PI/sqk;
+          denominator = 0.5*(gf_denom(snx,sny,snz) + gf_denom2(cnx,cny,cnz));
+          greensfn[n] = numerator*sx*sy*sz*wx*wy*wz/denominator;
+          sf_coeff[0] += sf_precoeff1[n]*greensfn[n];
+          sf_coeff[1] += sf_precoeff2[n]*greensfn[n];
+          sf_coeff[2] += sf_precoeff3[n]*greensfn[n];
+          sf_coeff[3] += sf_precoeff4[n]*greensfn[n];
+          sf_coeff[4] += sf_precoeff5[n]*greensfn[n];
+          sf_coeff[5] += sf_precoeff6[n]*greensfn[n];
+          n++;
+        } else {
+          greensfn[n] = 0.0;
+          sf_coeff[0] += sf_precoeff1[n]*greensfn[n];
+          sf_coeff[1] += sf_precoeff2[n]*greensfn[n];
+          sf_coeff[2] += sf_precoeff3[n]*greensfn[n];
+          sf_coeff[3] += sf_precoeff4[n]*greensfn[n];
+          sf_coeff[4] += sf_precoeff5[n]*greensfn[n];
+          sf_coeff[5] += sf_precoeff6[n]*greensfn[n];
+          n++;
+        }
+      }
+    }
+  }
+
+  // compute the coefficients for the self-force correction
+
+  double prex, prey, prez;
+  prex = prey = prez = MY_PI/volume;
+  prex *= nx_pppm/xprd;
+  prey *= ny_pppm/yprd;
+  prez *= nz_pppm/zprd_slab;
+  sf_coeff[0] *= prex;
+  sf_coeff[1] *= prex*2;
+  sf_coeff[2] *= prey;
+  sf_coeff[3] *= prey*2;
+  sf_coeff[4] *= prez;
+  sf_coeff[5] *= prez*2;
+
+  // communicate values with other procs
+
+  double tmp[6];
+  MPI_Allreduce(sf_coeff,tmp,6,MPI_DOUBLE,MPI_SUM,world);
+  for (n = 0; n < 6; n++) sf_coeff[n] = tmp[n];
+}
+
+/* ----------------------------------------------------------------------
+   find center grid pt for each of my particles
+   check that full stencil for the particle will fit in my 3d brick
+   store central grid pt indices in part2grid array
+------------------------------------------------------------------------- */
+
+void PPPMStagger::particle_map()
+{
+  int nx,ny,nz;
+
+  double **x = atom->x;
+  int nlocal = atom->nlocal;
+
+  int flag = 0;
+  for (int i = 0; i < nlocal; i++) {
+
+    // (nx,ny,nz) = global coords of grid pt to "lower left" of charge
+    // current particle coord can be outside global and local box
+    // add/subtract OFFSET to avoid int(-0.75) = 0 when want it to be -1
+
+    nx = static_cast ((x[i][0]-boxlo[0])*delxinv+shift + stagger) - OFFSET;
+    ny = static_cast ((x[i][1]-boxlo[1])*delyinv+shift + stagger) - OFFSET;
+    nz = static_cast ((x[i][2]-boxlo[2])*delzinv+shift + stagger) - OFFSET;
+
+    part2grid[i][0] = nx;
+    part2grid[i][1] = ny;
+    part2grid[i][2] = nz;
+
+    // check that entire stencil around nx,ny,nz will fit in my 3d brick
+
+    if (nx+nlower < nxlo_out || nx+nupper > nxhi_out ||
+        ny+nlower < nylo_out || ny+nupper > nyhi_out ||
+        nz+nlower < nzlo_out || nz+nupper > nzhi_out)
+      flag = 1;
+  }
+
+  if (flag) error->one(FLERR,"Out of range atoms - cannot compute PPPM");
+}
+
+/* ----------------------------------------------------------------------
+   create discretized "density" on section of global grid due to my particles
+   density(x,y,z) = charge "density" at grid points of my 3d brick
+   (nxlo:nxhi,nylo:nyhi,nzlo:nzhi) is extent of my brick (including ghosts)
+   in global grid
+------------------------------------------------------------------------- */
+
+void PPPMStagger::make_rho()
+{
+  int l,m,n,nx,ny,nz,mx,my,mz;
+  FFT_SCALAR dx,dy,dz,x0,y0,z0;
+
+  // clear 3d density array
+
+  memset(&(density_brick[nzlo_out][nylo_out][nxlo_out]),0,
+         ngrid*sizeof(FFT_SCALAR));
+
+  // loop over my charges, add their contribution to nearby grid points
+  // (nx,ny,nz) = global coords of grid pt to "lower left" of charge
+  // (dx,dy,dz) = distance to "lower left" grid pt
+  // (mx,my,mz) = global coords of moving stencil pt
+
+  double *q = atom->q;
+  double **x = atom->x;
+  int nlocal = atom->nlocal;
+
+  for (int i = 0; i < nlocal; i++) {
+
+    nx = part2grid[i][0];
+    ny = part2grid[i][1];
+    nz = part2grid[i][2];
+    dx = nx+shiftone - (x[i][0]-boxlo[0])*delxinv - stagger;
+    dy = ny+shiftone - (x[i][1]-boxlo[1])*delyinv - stagger;
+    dz = nz+shiftone - (x[i][2]-boxlo[2])*delzinv - stagger;
+
+    compute_rho1d(dx,dy,dz);
+
+    z0 = delvolinv * q[i];
+    for (n = nlower; n <= nupper; n++) {
+      mz = n+nz;
+      y0 = z0*rho1d[2][n];
+      for (m = nlower; m <= nupper; m++) {
+        my = m+ny;
+        x0 = y0*rho1d[1][m];
+        for (l = nlower; l <= nupper; l++) {
+          mx = l+nx;
+          density_brick[mz][my][mx] += x0*rho1d[0][l];
+        }
+      }
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   interpolate from grid to get electric field & force on my particles for ik
+------------------------------------------------------------------------- */
+
+void PPPMStagger::fieldforce_ik()
+{
+  int i,l,m,n,nx,ny,nz,mx,my,mz;
+  FFT_SCALAR dx,dy,dz,x0,y0,z0;
+  FFT_SCALAR ekx,eky,ekz;
+
+  // loop over my charges, interpolate electric field from nearby grid points
+  // (nx,ny,nz) = global coords of grid pt to "lower left" of charge
+  // (dx,dy,dz) = distance to "lower left" grid pt
+  // (mx,my,mz) = global coords of moving stencil pt
+  // ek = 3 components of E-field on particle
+
+  double *q = atom->q;
+  double **x = atom->x;
+  double **f = atom->f;
+
+  int nlocal = atom->nlocal;
+
+  for (i = 0; i < nlocal; i++) {
+    nx = part2grid[i][0];
+    ny = part2grid[i][1];
+    nz = part2grid[i][2];
+    dx = nx+shiftone - (x[i][0]-boxlo[0])*delxinv - stagger;
+    dy = ny+shiftone - (x[i][1]-boxlo[1])*delyinv - stagger;
+    dz = nz+shiftone - (x[i][2]-boxlo[2])*delzinv - stagger;
+
+    compute_rho1d(dx,dy,dz);
+
+    ekx = eky = ekz = ZEROF;
+    for (n = nlower; n <= nupper; n++) {
+      mz = n+nz;
+      z0 = rho1d[2][n];
+      for (m = nlower; m <= nupper; m++) {
+        my = m+ny;
+        y0 = z0*rho1d[1][m];
+        for (l = nlower; l <= nupper; l++) {
+          mx = l+nx;
+          x0 = y0*rho1d[0][l];
+          ekx -= x0*vdx_brick[mz][my][mx];
+          eky -= x0*vdy_brick[mz][my][mx];
+          ekz -= x0*vdz_brick[mz][my][mx];
+        }
+      }
+    }
+
+    // convert E-field to force
+
+    const double qfactor = force->qqrd2e * scale * q[i] / float(nstagger);
+    f[i][0] += qfactor*ekx;
+    f[i][1] += qfactor*eky;
+    if (slabflag != 2) f[i][2] += qfactor*ekz;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   interpolate from grid to get electric field & force on my particles for ad
+------------------------------------------------------------------------- */
+
+void PPPMStagger::fieldforce_ad()
+{
+  int i,l,m,n,nx,ny,nz,mx,my,mz;
+  FFT_SCALAR dx,dy,dz;
+  FFT_SCALAR ekx,eky,ekz;
+  double s1,s2,s3;
+  double sf = 0.0;
+  double *prd;
+
+  prd = domain->prd;
+  double xprd = prd[0];
+  double yprd = prd[1];
+  double zprd = prd[2];
+
+  double hx_inv = nx_pppm/xprd;
+  double hy_inv = ny_pppm/yprd;
+  double hz_inv = nz_pppm/zprd;
+
+  // loop over my charges, interpolate electric field from nearby grid points
+  // (nx,ny,nz) = global coords of grid pt to "lower left" of charge
+  // (dx,dy,dz) = distance to "lower left" grid pt
+  // (mx,my,mz) = global coords of moving stencil pt
+  // ek = 3 components of E-field on particle
+
+  double *q = atom->q;
+  double **x = atom->x;
+  double **f = atom->f;
+
+  int nlocal = atom->nlocal;
+
+  for (i = 0; i < nlocal; i++) {
+    nx = part2grid[i][0];
+    ny = part2grid[i][1];
+    nz = part2grid[i][2];
+    dx = nx+shiftone - (x[i][0]-boxlo[0])*delxinv - stagger;
+    dy = ny+shiftone - (x[i][1]-boxlo[1])*delyinv - stagger;
+    dz = nz+shiftone - (x[i][2]-boxlo[2])*delzinv - stagger;
+
+    compute_rho1d(dx,dy,dz);
+    compute_drho1d(dx,dy,dz);
+
+    ekx = eky = ekz = ZEROF;
+    for (n = nlower; n <= nupper; n++) {
+      mz = n+nz;
+      for (m = nlower; m <= nupper; m++) {
+        my = m+ny;
+        for (l = nlower; l <= nupper; l++) {
+          mx = l+nx;
+          ekx += drho1d[0][l]*rho1d[1][m]*rho1d[2][n]*u_brick[mz][my][mx];
+          eky += rho1d[0][l]*drho1d[1][m]*rho1d[2][n]*u_brick[mz][my][mx];
+          ekz += rho1d[0][l]*rho1d[1][m]*drho1d[2][n]*u_brick[mz][my][mx];
+        }
+      }
+    }
+    ekx *= hx_inv;
+    eky *= hy_inv;
+    ekz *= hz_inv;
+
+    // convert E-field to force and substract self forces
+
+    const double qfactor = force->qqrd2e * scale / float(nstagger);
+
+    s1 = x[i][0]*hx_inv + stagger;
+    s2 = x[i][1]*hy_inv + stagger;
+    s3 = x[i][2]*hz_inv + stagger;
+    sf = sf_coeff[0]*sin(2*MY_PI*s1);
+    sf += sf_coeff[1]*sin(4*MY_PI*s1);
+    sf *= 2*q[i]*q[i];
+    f[i][0] += qfactor*(ekx*q[i] - sf);
+
+    sf = sf_coeff[2]*sin(2*MY_PI*s2);
+    sf += sf_coeff[3]*sin(4*MY_PI*s2);
+    sf *= 2*q[i]*q[i];
+    f[i][1] += qfactor*(eky*q[i] - sf);
+
+
+    sf = sf_coeff[4]*sin(2*MY_PI*s3);
+    sf += sf_coeff[5]*sin(4*MY_PI*s3);
+    sf *= 2*q[i]*q[i];
+    if (slabflag != 2) f[i][2] += qfactor*(ekz*q[i] - sf);
+  }
+}
+
+/* ----------------------------------------------------------------------
+   interpolate from grid to get per-atom energy/virial
+------------------------------------------------------------------------- */
+
+void PPPMStagger::fieldforce_peratom()
+{
+  int i,l,m,n,nx,ny,nz,mx,my,mz;
+  FFT_SCALAR dx,dy,dz,x0,y0,z0;
+  FFT_SCALAR u,v0,v1,v2,v3,v4,v5;
+
+  // loop over my charges, interpolate from nearby grid points
+  // (nx,ny,nz) = global coords of grid pt to "lower left" of charge
+  // (dx,dy,dz) = distance to "lower left" grid pt
+  // (mx,my,mz) = global coords of moving stencil pt
+
+  double *q = atom->q;
+  double **x = atom->x;
+
+  int nlocal = atom->nlocal;
+
+  for (i = 0; i < nlocal; i++) {
+    nx = part2grid[i][0];
+    ny = part2grid[i][1];
+    nz = part2grid[i][2];
+    dx = nx+shiftone - (x[i][0]-boxlo[0])*delxinv - stagger;
+    dy = ny+shiftone - (x[i][1]-boxlo[1])*delyinv - stagger;
+    dz = nz+shiftone - (x[i][2]-boxlo[2])*delzinv - stagger;
+
+    compute_rho1d(dx,dy,dz);
+
+    u = v0 = v1 = v2 = v3 = v4 = v5 = ZEROF;
+    for (n = nlower; n <= nupper; n++) {
+      mz = n+nz;
+      z0 = rho1d[2][n];
+      for (m = nlower; m <= nupper; m++) {
+        my = m+ny;
+        y0 = z0*rho1d[1][m];
+        for (l = nlower; l <= nupper; l++) {
+          mx = l+nx;
+          x0 = y0*rho1d[0][l];
+          if (eflag_atom) u += x0*u_brick[mz][my][mx];
+          if (vflag_atom) {
+            v0 += x0*v0_brick[mz][my][mx];
+            v1 += x0*v1_brick[mz][my][mx];
+            v2 += x0*v2_brick[mz][my][mx];
+            v3 += x0*v3_brick[mz][my][mx];
+            v4 += x0*v4_brick[mz][my][mx];
+            v5 += x0*v5_brick[mz][my][mx];
+          }
+        }
+      }
+    }
+
+    if (eflag_atom) eatom[i] += q[i]*u/float(nstagger);
+    if (vflag_atom) {
+      vatom[i][0] += q[i]*v0/float(nstagger);
+      vatom[i][1] += q[i]*v1/float(nstagger);
+      vatom[i][2] += q[i]*v2/float(nstagger);
+      vatom[i][3] += q[i]*v3/float(nstagger);
+      vatom[i][4] += q[i]*v4/float(nstagger);
+      vatom[i][5] += q[i]*v5/float(nstagger);
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   perform and time the 1d FFTs required for N timesteps
+------------------------------------------------------------------------- */
+
+int PPPMStagger::timing_1d(int n, double &time1d)
+{
+  PPPM::timing_1d(n,time1d);
+  time1d *= 2.0;
+
+  if (differentiation_flag) return 2;
+  return 4;
+}
+
+/* ----------------------------------------------------------------------
+   perform and time the 3d FFTs required for N timesteps
+------------------------------------------------------------------------- */
+
+int PPPMStagger::timing_3d(int n, double &time3d)
+{
+  PPPM::timing_3d(n,time3d);
+  time3d *= 2.0;
+
+  if (differentiation_flag) return 2;
+  return 4;
+}
diff --git a/src/KSPACE/pppm_stagger.h b/src/KSPACE/pppm_stagger.h
index cb80cf4766..b1ed7779dc 100755
--- a/src/KSPACE/pppm_stagger.h
+++ b/src/KSPACE/pppm_stagger.h
@@ -1,109 +1,109 @@
-/* -*- c++ -*- ----------------------------------------------------------
-   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   http://lammps.sandia.gov, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
-
-   Copyright (2003) Sandia Corporation.  Under the terms of Contract
-   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
-   certain rights in this software.  This software is distributed under
-   the GNU General Public License.
-
-   See the README file in the top-level LAMMPS directory.
-------------------------------------------------------------------------- */
-
-#ifdef KSPACE_CLASS
-
-KSpaceStyle(pppm/stagger,PPPMStagger)
-
-#else
-
-#ifndef LMP_PPPM_STAGGER_H
-#define LMP_PPPM_STAGGER_H
-
-#include "pppm.h"
-
-namespace LAMMPS_NS {
-
-class PPPMStagger : public PPPM {
- public:
-  PPPMStagger(class LAMMPS *, int, char **);
-  virtual ~PPPMStagger();
-  virtual void init();
-  virtual void compute(int, int);
-  virtual int timing_1d(int, double &);
-  virtual int timing_3d(int, double &);
-
- protected:
-  int nstagger;
-  double stagger;
-  double **gf_b2;
-
-  virtual double compute_qopt();
-  double compute_qopt_ad();
-  virtual void compute_gf_denom();
-  virtual void compute_gf_ik();
-  virtual void compute_gf_ad();
-  
-  virtual void particle_map();
-  virtual void make_rho();
-  virtual void fieldforce_ik();
-  virtual void fieldforce_ad();
-  virtual void fieldforce_peratom();
-
-
-  inline double gf_denom2(const double &x, const double &y,
-                         const double &z) const {
-    double sx,sy,sz;
-    double x2 = x*x;
-    double y2 = y*y;
-    double z2 = z*z;
-    double xl = x;
-    double yl = y;
-    double zl = z;
-    for (int l = 0; l < order; l++) {
-      sx += gf_b2[order][l]*xl;
-      sy += gf_b2[order][l]*yl;
-      sz += gf_b2[order][l]*zl;
-      xl *= x2;
-      yl *= y2;
-      zl *= z2;
-    }
-    double s = sx*sy*sz;
-    return s*s;
-  };
-};
-
-}
-
-#endif
-#endif
-
-/* ERROR/WARNING messages:
-
-E: Illegal ... command
-
-Self-explanatory.  Check the input script syntax and compare to the
-documentation for the command.  You can use -echo screen as a
-command-line option when running LAMMPS to see the offending line.
-
-E: Cannot (yet) use kspace_style pppm/stagger with triclinic systems
-
-This feature is not yet supported.
-
-E: Out of range atoms - cannot compute PPPM
-
-One or more atoms are attempting to map their charge to a PPPM grid
-point that is not owned by a processor.  This is likely for one of two
-reasons, both of them bad.  First, it may mean that an atom near the
-boundary of a processor's sub-domain has moved more than 1/2 the
-"neighbor skin distance"_neighbor.html without neighbor lists being
-rebuilt and atoms being migrated to new processors.  This also means
-you may be missing pairwise interactions that need to be computed.
-The solution is to change the re-neighboring criteria via the
-"neigh_modify"_neigh_modify command.  The safest settings are "delay 0
-every 1 check yes".  Second, it may mean that an atom has moved far
-outside a processor's sub-domain or even the entire simulation box.
-This indicates bad physics, e.g. due to highly overlapping atoms, too
-large a timestep, etc.
-
-*/
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef KSPACE_CLASS
+
+KSpaceStyle(pppm/stagger,PPPMStagger)
+
+#else
+
+#ifndef LMP_PPPM_STAGGER_H
+#define LMP_PPPM_STAGGER_H
+
+#include "pppm.h"
+
+namespace LAMMPS_NS {
+
+class PPPMStagger : public PPPM {
+ public:
+  PPPMStagger(class LAMMPS *, int, char **);
+  virtual ~PPPMStagger();
+  virtual void init();
+  virtual void compute(int, int);
+  virtual int timing_1d(int, double &);
+  virtual int timing_3d(int, double &);
+
+ protected:
+  int nstagger;
+  double stagger;
+  double **gf_b2;
+
+  virtual double compute_qopt();
+  double compute_qopt_ad();
+  virtual void compute_gf_denom();
+  virtual void compute_gf_ik();
+  virtual void compute_gf_ad();
+  
+  virtual void particle_map();
+  virtual void make_rho();
+  virtual void fieldforce_ik();
+  virtual void fieldforce_ad();
+  virtual void fieldforce_peratom();
+
+
+  inline double gf_denom2(const double &x, const double &y,
+                         const double &z) const {
+    double sx,sy,sz;
+    double x2 = x*x;
+    double y2 = y*y;
+    double z2 = z*z;
+    double xl = x;
+    double yl = y;
+    double zl = z;
+    for (int l = 0; l < order; l++) {
+      sx += gf_b2[order][l]*xl;
+      sy += gf_b2[order][l]*yl;
+      sz += gf_b2[order][l]*zl;
+      xl *= x2;
+      yl *= y2;
+      zl *= z2;
+    }
+    double s = sx*sy*sz;
+    return s*s;
+  };
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Illegal ... command
+
+Self-explanatory.  Check the input script syntax and compare to the
+documentation for the command.  You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+E: Cannot (yet) use kspace_style pppm/stagger with triclinic systems
+
+This feature is not yet supported.
+
+E: Out of range atoms - cannot compute PPPM
+
+One or more atoms are attempting to map their charge to a PPPM grid
+point that is not owned by a processor.  This is likely for one of two
+reasons, both of them bad.  First, it may mean that an atom near the
+boundary of a processor's sub-domain has moved more than 1/2 the
+"neighbor skin distance"_neighbor.html without neighbor lists being
+rebuilt and atoms being migrated to new processors.  This also means
+you may be missing pairwise interactions that need to be computed.
+The solution is to change the re-neighboring criteria via the
+"neigh_modify"_neigh_modify command.  The safest settings are "delay 0
+every 1 check yes".  Second, it may mean that an atom has moved far
+outside a processor's sub-domain or even the entire simulation box.
+This indicates bad physics, e.g. due to highly overlapping atoms, too
+large a timestep, etc.
+
+*/

From c0acc33584aeed47dff95d55fbe38f97e5067d81 Mon Sep 17 00:00:00 2001
From: sjplimp 
Date: Thu, 27 Jun 2013 23:51:59 +0000
Subject: [PATCH 32/38] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@10134
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/KSPACE/pppm.cpp | 6792 +++++++++++++++++++++----------------------
 src/KSPACE/pppm.h   |  670 ++---
 2 files changed, 3731 insertions(+), 3731 deletions(-)

diff --git a/src/KSPACE/pppm.cpp b/src/KSPACE/pppm.cpp
index 44e03aeb35..b33371fd84 100644
--- a/src/KSPACE/pppm.cpp
+++ b/src/KSPACE/pppm.cpp
@@ -1,3396 +1,3396 @@
-/* ----------------------------------------------------------------------
-   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   http://lammps.sandia.gov, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
-
-   Copyright (2003) Sandia Corporation.  Under the terms of Contract
-   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
-   certain rights in this software.  This software is distributed under
-   the GNU General Public License.
-
-   See the README file in the top-level LAMMPS directory.
-------------------------------------------------------------------------- */
-
-/* ----------------------------------------------------------------------
-   Contributing authors: Roy Pollock (LLNL), Paul Crozier (SNL)
-     per-atom energy/virial & group/group energy/force added by Stan Moore (BYU)
-     analytic diff (2 FFT) option added by Rolf Isele-Holder (Aachen University)
-     triclinic added by Stan Moore (SNL)
-------------------------------------------------------------------------- */
-
-#include "lmptype.h"
-#include "mpi.h"
-#include "string.h"
-#include "stdio.h"
-#include "stdlib.h"
-#include "math.h"
-#include "pppm.h"
-#include "atom.h"
-#include "comm.h"
-#include "commgrid.h"
-#include "neighbor.h"
-#include "force.h"
-#include "pair.h"
-#include "bond.h"
-#include "angle.h"
-#include "domain.h"
-#include "fft3d_wrap.h"
-#include "remap_wrap.h"
-#include "memory.h"
-#include "error.h"
-
-#include "math_const.h"
-#include "math_special.h"
-
-using namespace LAMMPS_NS;
-using namespace MathConst;
-using namespace MathSpecial;
-
-#define MAXORDER 7
-#define OFFSET 16384
-#define SMALL 0.00001
-#define LARGE 10000.0
-#define EPS_HOC 1.0e-7
-
-enum{REVERSE_RHO};
-enum{FORWARD_IK,FORWARD_AD,FORWARD_IK_PERATOM,FORWARD_AD_PERATOM};
-
-#ifdef FFT_SINGLE
-#define ZEROF 0.0f
-#define ONEF  1.0f
-#else
-#define ZEROF 0.0
-#define ONEF  1.0
-#endif
-
-/* ---------------------------------------------------------------------- */
-
-PPPM::PPPM(LAMMPS *lmp, int narg, char **arg) : KSpace(lmp, narg, arg)
-{
-  if (narg < 1) error->all(FLERR,"Illegal kspace_style pppm command");
- 
-  pppmflag = 1;
-  group_group_enable = 1;
-
-  accuracy_relative = atof(arg[0]);
-
-  nfactors = 3;
-  factors = new int[nfactors];
-  factors[0] = 2;
-  factors[1] = 3;
-  factors[2] = 5;
-
-  MPI_Comm_rank(world,&me);
-  MPI_Comm_size(world,&nprocs);
-
-  density_brick = vdx_brick = vdy_brick = vdz_brick = NULL;
-  density_fft = NULL;
-  u_brick = NULL;
-  v0_brick = v1_brick = v2_brick = v3_brick = v4_brick = v5_brick = NULL;
-  greensfn = NULL;
-  work1 = work2 = NULL;
-  vg = NULL;
-  fkx = fky = fkz = NULL;
-
-  sf_precoeff1 = sf_precoeff2 = sf_precoeff3 = 
-    sf_precoeff4 = sf_precoeff5 = sf_precoeff6 = NULL;
-
-  density_A_brick = density_B_brick = NULL;
-  density_A_fft = density_B_fft = NULL;
-
-  gf_b = NULL;
-  rho1d = rho_coeff = drho1d = drho_coeff = NULL;
-
-  fft1 = fft2 = NULL;
-  remap = NULL;
-  cg = NULL;
-  cg_peratom = NULL;
-
-  nmax = 0;
-  part2grid = NULL;
-
-  peratom_allocate_flag = 0;
-  group_allocate_flag = 0;
-
-  // define acons coefficients for estimation of kspace errors
-  // see JCP 109, pg 7698 for derivation of coefficients
-  // higher order coefficients may be computed if needed
-
-  memory->create(acons,8,7,"pppm:acons");
-  acons[1][0] = 2.0 / 3.0;
-  acons[2][0] = 1.0 / 50.0;
-  acons[2][1] = 5.0 / 294.0;
-  acons[3][0] = 1.0 / 588.0;
-  acons[3][1] = 7.0 / 1440.0;
-  acons[3][2] = 21.0 / 3872.0;
-  acons[4][0] = 1.0 / 4320.0;
-  acons[4][1] = 3.0 / 1936.0;
-  acons[4][2] = 7601.0 / 2271360.0;
-  acons[4][3] = 143.0 / 28800.0;
-  acons[5][0] = 1.0 / 23232.0;
-  acons[5][1] = 7601.0 / 13628160.0;
-  acons[5][2] = 143.0 / 69120.0;
-  acons[5][3] = 517231.0 / 106536960.0;
-  acons[5][4] = 106640677.0 / 11737571328.0;
-  acons[6][0] = 691.0 / 68140800.0;
-  acons[6][1] = 13.0 / 57600.0;
-  acons[6][2] = 47021.0 / 35512320.0;
-  acons[6][3] = 9694607.0 / 2095994880.0;
-  acons[6][4] = 733191589.0 / 59609088000.0;
-  acons[6][5] = 326190917.0 / 11700633600.0;
-  acons[7][0] = 1.0 / 345600.0;
-  acons[7][1] = 3617.0 / 35512320.0;
-  acons[7][2] = 745739.0 / 838397952.0;
-  acons[7][3] = 56399353.0 / 12773376000.0;
-  acons[7][4] = 25091609.0 / 1560084480.0;
-  acons[7][5] = 1755948832039.0 / 36229939200000.0;
-  acons[7][6] = 4887769399.0 / 37838389248.0;
-}
-
-/* ----------------------------------------------------------------------
-   free all memory
-------------------------------------------------------------------------- */
-
-PPPM::~PPPM()
-{
-  delete [] factors;
-  deallocate();
-  if (peratom_allocate_flag) deallocate_peratom();
-  if (group_allocate_flag) deallocate_groups();
-  memory->destroy(part2grid);
-  memory->destroy(acons);
-}
-
-/* ----------------------------------------------------------------------
-   called once before run
-------------------------------------------------------------------------- */
-
-void PPPM::init()
-{
-  if (me == 0) {
-    if (screen) fprintf(screen,"PPPM initialization ...\n");
-    if (logfile) fprintf(logfile,"PPPM initialization ...\n");
-  }
-
-  // error check
-
-  triclinic_check();
-  if (domain->triclinic && differentiation_flag == 1)
-    error->all(FLERR,"Cannot (yet) use PPPM with triclinic box "
-               "and kspace_modify diff a'");
-  if (domain->triclinic && slabflag)
-    error->all(FLERR,"Cannot (yet) use PPPM with triclinic box and "
-               "slab correction");
-  if (domain->dimension == 2) error->all(FLERR,
-                                         "Cannot use PPPM with 2d simulation");
-
-  if (!atom->q_flag) error->all(FLERR,"Kspace style requires atom attribute q");
-
-  if (slabflag == 0 && domain->nonperiodic > 0)
-    error->all(FLERR,"Cannot use nonperiodic boundaries with PPPM");
-  if (slabflag) {
-    if (domain->xperiodic != 1 || domain->yperiodic != 1 ||
-        domain->boundary[2][0] != 1 || domain->boundary[2][1] != 1)
-      error->all(FLERR,"Incorrect boundaries with slab PPPM");
-  }
-
-  if (order < 2 || order > MAXORDER) {
-    char str[128];
-    sprintf(str,"PPPM order cannot be < 2 or > than %d",MAXORDER);
-    error->all(FLERR,str);
-  }
-
-  // extract short-range Coulombic cutoff from pair style
-
-  triclinic = domain->triclinic;
-  scale = 1.0;
-
-  pair_check();
-
-  int itmp = 0;
-  double *p_cutoff = (double *) force->pair->extract("cut_coul",itmp);
-  if (p_cutoff == NULL)
-    error->all(FLERR,"KSpace style is incompatible with Pair style");
-  cutoff = *p_cutoff;
-
-  // if kspace is TIP4P, extract TIP4P params from pair style
-  // bond/angle are not yet init(), so insure equilibrium request is valid
-
-  qdist = 0.0;
-
-  if (tip4pflag) {
-    double *p_qdist = (double *) force->pair->extract("qdist",itmp);
-    int *p_typeO = (int *) force->pair->extract("typeO",itmp);
-    int *p_typeH = (int *) force->pair->extract("typeH",itmp);
-    int *p_typeA = (int *) force->pair->extract("typeA",itmp);
-    int *p_typeB = (int *) force->pair->extract("typeB",itmp);
-    if (!p_qdist || !p_typeO || !p_typeH || !p_typeA || !p_typeB)
-      error->all(FLERR,"KSpace style is incompatible with Pair style");
-    qdist = *p_qdist;
-    typeO = *p_typeO;
-    typeH = *p_typeH;
-    int typeA = *p_typeA;
-    int typeB = *p_typeB;
-
-    if (force->angle == NULL || force->bond == NULL)
-      error->all(FLERR,"Bond and angle potentials must be defined for TIP4P");
-    if (typeA < 1 || typeA > atom->nangletypes ||
-        force->angle->setflag[typeA] == 0)
-      error->all(FLERR,"Bad TIP4P angle type for PPPM/TIP4P");
-    if (typeB < 1 || typeB > atom->nbondtypes ||
-        force->bond->setflag[typeB] == 0)
-      error->all(FLERR,"Bad TIP4P bond type for PPPM/TIP4P");
-    double theta = force->angle->equilibrium_angle(typeA);
-    double blen = force->bond->equilibrium_distance(typeB);
-    alpha = qdist / (cos(0.5*theta) * blen);
-    if (domain->triclinic)
-      error->all(FLERR,"Cannot (yet) use PPPM with triclinic box and TIP4P");
-  }
-
-  // compute qsum & qsqsum and warn if not charge-neutral
-
-  qsum = qsqsum = 0.0;
-  for (int i = 0; i < atom->nlocal; i++) {
-    qsum += atom->q[i];
-    qsqsum += atom->q[i]*atom->q[i];
-  }
-
-  double tmp;
-  MPI_Allreduce(&qsum,&tmp,1,MPI_DOUBLE,MPI_SUM,world);
-  qsum = tmp;
-  MPI_Allreduce(&qsqsum,&tmp,1,MPI_DOUBLE,MPI_SUM,world);
-  qsqsum = tmp;
-  q2 = qsqsum * force->qqrd2e / force->dielectric;
-
-  if (qsqsum == 0.0)
-    error->all(FLERR,"Cannot use kspace solver on system with no charge");
-  if (fabs(qsum) > SMALL && me == 0) {
-    char str[128];
-    sprintf(str,"System is not charge neutral, net charge = %g",qsum);
-    error->warning(FLERR,str);
-  }
-
-  // set accuracy (force units) from accuracy_relative or accuracy_absolute
-
-  if (accuracy_absolute >= 0.0) accuracy = accuracy_absolute;
-  else accuracy = accuracy_relative * two_charge_force;
-
-  // free all arrays previously allocated
-
-  deallocate();
-  if (peratom_allocate_flag) deallocate_peratom();
-  if (group_allocate_flag) deallocate_groups();
-
-  // setup FFT grid resolution and g_ewald
-  // normally one iteration thru while loop is all that is required
-  // if grid stencil does not extend beyond neighbor proc
-  //   or overlap is allowed, then done
-  // else reduce order and try again
-
-  int (*procneigh)[2] = comm->procneigh;
-
-  CommGrid *cgtmp = NULL;
-  int iteration = 0;
-
-  while (order >= minorder) {
-    if (iteration && me == 0)
-      error->warning(FLERR,"Reducing PPPM order b/c stencil extends "
-                     "beyond nearest neighbor processor");
-
-    if (stagger_flag && !differentiation_flag) compute_gf_denom();
-    set_grid_global();
-    set_grid_local();
-    if (overlap_allowed) break;
-
-    cgtmp = new CommGrid(lmp,world,1,1,
-                         nxlo_in,nxhi_in,nylo_in,nyhi_in,nzlo_in,nzhi_in,
-                         nxlo_out,nxhi_out,nylo_out,nyhi_out,nzlo_out,nzhi_out,
-                         procneigh[0][0],procneigh[0][1],procneigh[1][0],
-                         procneigh[1][1],procneigh[2][0],procneigh[2][1]);
-    cgtmp->ghost_notify();
-    if (!cgtmp->ghost_overlap()) break;
-    delete cgtmp;
-
-    order--;
-    iteration++;
-  }
-  
-  if (order < minorder) error->all(FLERR,"PPPM order < minimum allowed order");
-  if (!overlap_allowed && cgtmp->ghost_overlap())
-    error->all(FLERR,"PPPM grid stencil extends "
-               "beyond nearest neighbor processor");
-  if (cgtmp) delete cgtmp;
-
-  // adjust g_ewald
-
-  if (!gewaldflag) adjust_gewald();
-
-  // calculate the final accuracy
-
-  double estimated_accuracy = final_accuracy();
-
-  // print stats
-
-  int ngrid_max,nfft_both_max;
-  MPI_Allreduce(&ngrid,&ngrid_max,1,MPI_INT,MPI_MAX,world);
-  MPI_Allreduce(&nfft_both,&nfft_both_max,1,MPI_INT,MPI_MAX,world);
-
-  if (me == 0) {
-
-#ifdef FFT_SINGLE
-    const char fft_prec[] = "single";
-#else
-    const char fft_prec[] = "double";
-#endif
-
-    if (screen) {
-      fprintf(screen,"  G vector (1/distance)= %g\n",g_ewald);
-      fprintf(screen,"  grid = %d %d %d\n",nx_pppm,ny_pppm,nz_pppm);
-      fprintf(screen,"  stencil order = %d\n",order);
-      fprintf(screen,"  estimated absolute RMS force accuracy = %g\n",
-              estimated_accuracy);
-      fprintf(screen,"  estimated relative force accuracy = %g\n",
-              estimated_accuracy/two_charge_force);
-      fprintf(screen,"  using %s precision FFTs\n",fft_prec);
-      fprintf(screen,"  3d grid and FFT values/proc = %d %d\n",
-              ngrid_max,nfft_both_max);
-    }
-    if (logfile) {
-      fprintf(logfile,"  G vector (1/distance) = %g\n",g_ewald);
-      fprintf(logfile,"  grid = %d %d %d\n",nx_pppm,ny_pppm,nz_pppm);
-      fprintf(logfile,"  stencil order = %d\n",order);
-      fprintf(logfile,"  estimated absolute RMS force accuracy = %g\n",
-              estimated_accuracy);
-      fprintf(logfile,"  estimated relative force accuracy = %g\n",
-              estimated_accuracy/two_charge_force);
-      fprintf(logfile,"  using %s precision FFTs\n",fft_prec);
-      fprintf(logfile,"  3d grid and FFT values/proc = %d %d\n",
-              ngrid_max,nfft_both_max);
-    }
-  }
-
-  // allocate K-space dependent memory
-  // don't invoke allocate peratom() or group(), will be allocated when needed
-
-  allocate();
-  cg->ghost_notify();
-  cg->setup();
-
-  // pre-compute Green's function denomiator expansion
-  // pre-compute 1d charge distribution coefficients
-
-  compute_gf_denom();
-  if (differentiation_flag == 1) compute_sf_precoeff();
-  compute_rho_coeff();
-}
-
-/* ----------------------------------------------------------------------
-   adjust PPPM coeffs, called initially and whenever volume has changed
-------------------------------------------------------------------------- */
-
-void PPPM::setup()
-{
-  if (triclinic) {
-    setup_triclinic();
-    return;
-  }
-
-  int i,j,k,n;
-  double *prd;
-
-  // volume-dependent factors
-  // adjust z dimension for 2d slab PPPM
-  // z dimension for 3d PPPM is zprd since slab_volfactor = 1.0
-
-  if (triclinic == 0) prd = domain->prd;
-  else prd = domain->prd_lamda;
-
-  double xprd = prd[0];
-  double yprd = prd[1];
-  double zprd = prd[2];
-  double zprd_slab = zprd*slab_volfactor;
-  volume = xprd * yprd * zprd_slab;
-
-  delxinv = nx_pppm/xprd;
-  delyinv = ny_pppm/yprd;
-  delzinv = nz_pppm/zprd_slab;
-
-  delvolinv = delxinv*delyinv*delzinv;
-
-  double unitkx = (MY_2PI/xprd);
-  double unitky = (MY_2PI/yprd);
-  double unitkz = (MY_2PI/zprd_slab);
-
-  // fkx,fky,fkz for my FFT grid pts
-
-  double per;
-
-  for (i = nxlo_fft; i <= nxhi_fft; i++) {
-    per = i - nx_pppm*(2*i/nx_pppm);
-    fkx[i] = unitkx*per;
-  }
-
-  for (i = nylo_fft; i <= nyhi_fft; i++) {
-    per = i - ny_pppm*(2*i/ny_pppm);
-    fky[i] = unitky*per;
-  }
-
-  for (i = nzlo_fft; i <= nzhi_fft; i++) {
-    per = i - nz_pppm*(2*i/nz_pppm);
-    fkz[i] = unitkz*per;
-  }
-
-  // virial coefficients
-
-  double sqk,vterm;
-
-  n = 0;
-  for (k = nzlo_fft; k <= nzhi_fft; k++) {
-    for (j = nylo_fft; j <= nyhi_fft; j++) {
-      for (i = nxlo_fft; i <= nxhi_fft; i++) {
-        sqk = fkx[i]*fkx[i] + fky[j]*fky[j] + fkz[k]*fkz[k];
-        if (sqk == 0.0) {
-          vg[n][0] = 0.0;
-          vg[n][1] = 0.0;
-          vg[n][2] = 0.0;
-          vg[n][3] = 0.0;
-          vg[n][4] = 0.0;
-          vg[n][5] = 0.0;
-        } else {
-          vterm = -2.0 * (1.0/sqk + 0.25/(g_ewald*g_ewald));
-          vg[n][0] = 1.0 + vterm*fkx[i]*fkx[i];
-          vg[n][1] = 1.0 + vterm*fky[j]*fky[j];
-          vg[n][2] = 1.0 + vterm*fkz[k]*fkz[k];
-          vg[n][3] = vterm*fkx[i]*fky[j];
-          vg[n][4] = vterm*fkx[i]*fkz[k];
-          vg[n][5] = vterm*fky[j]*fkz[k];
-        }
-        n++;
-      }
-    }
-  }
-
-  if (differentiation_flag == 1) compute_gf_ad();
-  else compute_gf_ik();
-}
-
-/* ----------------------------------------------------------------------
-   adjust PPPM coeffs, called initially and whenever volume has changed
-   for a triclinic system
-------------------------------------------------------------------------- */
-
-void PPPM::setup_triclinic()
-{
-  int i,j,k,n;
-  double *prd;
-
-  // volume-dependent factors
-  // adjust z dimension for 2d slab PPPM
-  // z dimension for 3d PPPM is zprd since slab_volfactor = 1.0
-
-  prd = domain->prd;
-
-  double xprd = prd[0];
-  double yprd = prd[1];
-  double zprd = prd[2];
-  double zprd_slab = zprd*slab_volfactor;
-  volume = xprd * yprd * zprd_slab;
-
-  // use lamda (0-1) coordinates
-
-  delxinv = nx_pppm;
-  delyinv = ny_pppm;
-  delzinv = nz_pppm;
-  delvolinv = delxinv*delyinv*delzinv/volume;
-
-  // fkx,fky,fkz for my FFT grid pts
-
-  double per_i,per_j,per_k;
-
-  n = 0;
-  for (k = nzlo_fft; k <= nzhi_fft; k++) {
-    per_k = k - nz_pppm*(2*k/nz_pppm);
-    for (j = nylo_fft; j <= nyhi_fft; j++) {
-      per_j = j - ny_pppm*(2*j/ny_pppm);
-      for (i = nxlo_fft; i <= nxhi_fft; i++) {
-        per_i = i - nx_pppm*(2*i/nx_pppm);
-
-        double unitk_lamda[3];
-        unitk_lamda[0] = 2.0*MY_PI*per_i;
-        unitk_lamda[1] = 2.0*MY_PI*per_j;
-        unitk_lamda[2] = 2.0*MY_PI*per_k;
-        x2lamdaT(&unitk_lamda[0],&unitk_lamda[0]);
-        fkx[n] = unitk_lamda[0];
-        fky[n] = unitk_lamda[1];
-        fkz[n] = unitk_lamda[2];
-        n++;
-      }
-    }
-  }
-
-  // virial coefficients
-
-  double sqk,vterm;
-
-  for (n = 0; n < nfft; n++) {
-    sqk = fkx[n]*fkx[n] + fky[n]*fky[n] + fkz[n]*fkz[n];
-    if (sqk == 0.0) {
-      vg[n][0] = 0.0;
-      vg[n][1] = 0.0;
-      vg[n][2] = 0.0;
-      vg[n][3] = 0.0;
-      vg[n][4] = 0.0;
-      vg[n][5] = 0.0;
-    } else {
-      vterm = -2.0 * (1.0/sqk + 0.25/(g_ewald*g_ewald));
-      vg[n][0] = 1.0 + vterm*fkx[n]*fkx[n];
-      vg[n][1] = 1.0 + vterm*fky[n]*fky[n];
-      vg[n][2] = 1.0 + vterm*fkz[n]*fkz[n];
-      vg[n][3] = vterm*fkx[n]*fky[n];
-      vg[n][4] = vterm*fkx[n]*fkz[n];
-      vg[n][5] = vterm*fky[n]*fkz[n];
-    }
-  }
-
-  compute_gf_ik_triclinic();
-}
-
-/* ----------------------------------------------------------------------
-   reset local grid arrays and communication stencils
-   called by fix balance b/c it changed sizes of processor sub-domains
-------------------------------------------------------------------------- */
-
-void PPPM::setup_grid()
-{
-  // free all arrays previously allocated
-
-  deallocate();
-  if (peratom_allocate_flag) deallocate_peratom();
-  if (group_allocate_flag) deallocate_groups();
-
-  // reset portion of global grid that each proc owns
-
-  set_grid_local();
-
-  // reallocate K-space dependent memory
-  // check if grid communication is now overlapping if not allowed
-  // don't invoke allocate peratom() or group(), will be allocated when needed
-
-  allocate();
-
-  cg->ghost_notify();
-  if (overlap_allowed == 0 && cg->ghost_overlap())
-    error->all(FLERR,"PPPM grid stencil extends "
-               "beyond nearest neighbor processor");
-  cg->setup();
-
-  // pre-compute Green's function denomiator expansion
-  // pre-compute 1d charge distribution coefficients
-
-  compute_gf_denom();
-  if (differentiation_flag == 1) compute_sf_precoeff();
-  compute_rho_coeff();
-
-  // pre-compute volume-dependent coeffs
-
-  setup();
-}
-
-/* ----------------------------------------------------------------------
-   compute the PPPM long-range force, energy, virial
-------------------------------------------------------------------------- */
-
-void PPPM::compute(int eflag, int vflag)
-{
-  int i,j;
-
-  // set energy/virial flags
-  // invoke allocate_peratom() if needed for first time
-
-  if (eflag || vflag) ev_setup(eflag,vflag);
-  else evflag = evflag_atom = eflag_global = vflag_global =
-         eflag_atom = vflag_atom = 0;
-
-  if (evflag_atom && !peratom_allocate_flag) {
-    allocate_peratom();
-    cg_peratom->ghost_notify();
-    cg_peratom->setup();
-  }
-
-  // convert atoms from box to lamda coords
-
-  if (triclinic == 0) boxlo = domain->boxlo;
-  else {
-    boxlo = domain->boxlo_lamda;
-    domain->x2lamda(atom->nlocal);
-  }
-
-  // extend size of per-atom arrays if necessary
-
-  if (atom->nlocal > nmax) {
-    memory->destroy(part2grid);
-    nmax = atom->nmax;
-    memory->create(part2grid,nmax,3,"pppm:part2grid");
-  }
-
-  // find grid points for all my particles
-  // map my particle charge onto my local 3d density grid
-
-  particle_map();
-  make_rho();
-
-  // all procs communicate density values from their ghost cells
-  //   to fully sum contribution in their 3d bricks
-  // remap from 3d decomposition to FFT decomposition
-
-  cg->reverse_comm(this,REVERSE_RHO);
-  brick2fft();
-
-  // compute potential gradient on my FFT grid and
-  //   portion of e_long on this proc's FFT grid
-  // return gradients (electric fields) in 3d brick decomposition
-  // also performs per-atom calculations via poisson_peratom()
-
-  poisson();
-
-  // all procs communicate E-field values
-  // to fill ghost cells surrounding their 3d bricks
-
-  if (differentiation_flag == 1) cg->forward_comm(this,FORWARD_AD);
-  else cg->forward_comm(this,FORWARD_IK);
-
-  // extra per-atom energy/virial communication
-
-  if (evflag_atom) {
-    if (differentiation_flag == 1 && vflag_atom) 
-      cg_peratom->forward_comm(this,FORWARD_AD_PERATOM);
-    else if (differentiation_flag == 0)
-      cg_peratom->forward_comm(this,FORWARD_IK_PERATOM);
-  }
-
-  // calculate the force on my particles
-
-  fieldforce();
-
-  // extra per-atom energy/virial communication
-
-  if (evflag_atom) fieldforce_peratom();
-
-  // sum global energy across procs and add in volume-dependent term
-
-  const double qscale = force->qqrd2e * scale;
-
-  if (eflag_global) {
-    double energy_all;
-    MPI_Allreduce(&energy,&energy_all,1,MPI_DOUBLE,MPI_SUM,world);
-    energy = energy_all;
-
-    energy *= 0.5*volume;
-    energy -= g_ewald*qsqsum/MY_PIS +
-      MY_PI2*qsum*qsum / (g_ewald*g_ewald*volume);
-    energy *= qscale;
-  }
-
-  // sum global virial across procs
-
-  if (vflag_global) {
-    double virial_all[6];
-    MPI_Allreduce(virial,virial_all,6,MPI_DOUBLE,MPI_SUM,world);
-    for (i = 0; i < 6; i++) virial[i] = 0.5*qscale*volume*virial_all[i];
-  }
-
-  // per-atom energy/virial
-  // energy includes self-energy correction
-  // notal accounts for TIP4P tallying eatom/vatom for ghost atoms
-
-  if (evflag_atom) {
-    double *q = atom->q;
-    int nlocal = atom->nlocal;
-    int ntotal = nlocal;
-    if (tip4pflag) ntotal += atom->nghost;
-
-    if (eflag_atom) {
-      for (i = 0; i < nlocal; i++) {
-        eatom[i] *= 0.5;
-        eatom[i] -= g_ewald*q[i]*q[i]/MY_PIS + MY_PI2*q[i]*qsum /
-          (g_ewald*g_ewald*volume);
-        eatom[i] *= qscale;
-      }
-      for (i = nlocal; i < ntotal; i++) eatom[i] *= 0.5*qscale;
-    }
-
-    if (vflag_atom) {
-      for (i = 0; i < ntotal; i++)
-        for (j = 0; j < 6; j++) vatom[i][j] *= 0.5*qscale;
-    }
-  }
-
-  // 2d slab correction
-
-  if (slabflag == 1) slabcorr();
-
-  // convert atoms back from lamda to box coords
-
-  if (triclinic) domain->lamda2x(atom->nlocal);
-}
-
-/* ----------------------------------------------------------------------
-   allocate memory that depends on # of K-vectors and order
-------------------------------------------------------------------------- */
-
-void PPPM::allocate()
-{
-  memory->create3d_offset(density_brick,nzlo_out,nzhi_out,nylo_out,nyhi_out,
-                          nxlo_out,nxhi_out,"pppm:density_brick");
-
-  memory->create(density_fft,nfft_both,"pppm:density_fft");
-  memory->create(greensfn,nfft_both,"pppm:greensfn");
-  memory->create(work1,2*nfft_both,"pppm:work1");
-  memory->create(work2,2*nfft_both,"pppm:work2");
-  memory->create(vg,nfft_both,6,"pppm:vg");
-
-  if (triclinic == 0) {
-    memory->create1d_offset(fkx,nxlo_fft,nxhi_fft,"pppm:fkx");
-    memory->create1d_offset(fky,nylo_fft,nyhi_fft,"pppm:fky");
-    memory->create1d_offset(fkz,nzlo_fft,nzhi_fft,"pppm:fkz");
-  } else {
-    memory->create(fkx,nfft_both,"pppm:fkx");
-    memory->create(fky,nfft_both,"pppm:fky");
-    memory->create(fkz,nfft_both,"pppm:fkz");
-  }
-
-  if (differentiation_flag == 1) {
-    memory->create3d_offset(u_brick,nzlo_out,nzhi_out,nylo_out,nyhi_out,
-                          nxlo_out,nxhi_out,"pppm:u_brick");
-
-    memory->create(sf_precoeff1,nfft_both,"pppm:sf_precoeff1");
-    memory->create(sf_precoeff2,nfft_both,"pppm:sf_precoeff2");
-    memory->create(sf_precoeff3,nfft_both,"pppm:sf_precoeff3");
-    memory->create(sf_precoeff4,nfft_both,"pppm:sf_precoeff4");
-    memory->create(sf_precoeff5,nfft_both,"pppm:sf_precoeff5");
-    memory->create(sf_precoeff6,nfft_both,"pppm:sf_precoeff6");
-
-  } else {
-    memory->create3d_offset(vdx_brick,nzlo_out,nzhi_out,nylo_out,nyhi_out,
-                            nxlo_out,nxhi_out,"pppm:vdx_brick");
-    memory->create3d_offset(vdy_brick,nzlo_out,nzhi_out,nylo_out,nyhi_out,
-                            nxlo_out,nxhi_out,"pppm:vdy_brick");
-    memory->create3d_offset(vdz_brick,nzlo_out,nzhi_out,nylo_out,nyhi_out,
-                            nxlo_out,nxhi_out,"pppm:vdz_brick");
-  }
-
-  // summation coeffs
-
-  if (!stagger_flag) memory->create(gf_b,order,"pppm:gf_b");
-  memory->create2d_offset(rho1d,3,-order/2,order/2,"pppm:rho1d");
-  memory->create2d_offset(drho1d,3,-order/2,order/2,"pppm:drho1d");
-  memory->create2d_offset(rho_coeff,order,(1-order)/2,order/2,"pppm:rho_coeff");
-  memory->create2d_offset(drho_coeff,order,(1-order)/2,order/2,
-                          "pppm:drho_coeff");
-
-  // create 2 FFTs and a Remap
-  // 1st FFT keeps data in FFT decompostion
-  // 2nd FFT returns data in 3d brick decomposition
-  // remap takes data from 3d brick to FFT decomposition
-
-  int tmp;
-
-  fft1 = new FFT3d(lmp,world,nx_pppm,ny_pppm,nz_pppm,
-                   nxlo_fft,nxhi_fft,nylo_fft,nyhi_fft,nzlo_fft,nzhi_fft,
-                   nxlo_fft,nxhi_fft,nylo_fft,nyhi_fft,nzlo_fft,nzhi_fft,
-                   0,0,&tmp);
-
-  fft2 = new FFT3d(lmp,world,nx_pppm,ny_pppm,nz_pppm,
-                   nxlo_fft,nxhi_fft,nylo_fft,nyhi_fft,nzlo_fft,nzhi_fft,
-                   nxlo_in,nxhi_in,nylo_in,nyhi_in,nzlo_in,nzhi_in,
-                   0,0,&tmp);
-
-  remap = new Remap(lmp,world,
-                    nxlo_in,nxhi_in,nylo_in,nyhi_in,nzlo_in,nzhi_in,
-                    nxlo_fft,nxhi_fft,nylo_fft,nyhi_fft,nzlo_fft,nzhi_fft,
-                    1,0,0,FFT_PRECISION);
-
-  // create ghost grid object for rho and electric field communication
-
-  int (*procneigh)[2] = comm->procneigh;
-
-  if (differentiation_flag == 1)
-    cg = new CommGrid(lmp,world,1,1,
-                      nxlo_in,nxhi_in,nylo_in,nyhi_in,nzlo_in,nzhi_in,
-                      nxlo_out,nxhi_out,nylo_out,nyhi_out,nzlo_out,nzhi_out,
-                      procneigh[0][0],procneigh[0][1],procneigh[1][0],
-                      procneigh[1][1],procneigh[2][0],procneigh[2][1]);
-  else
-    cg = new CommGrid(lmp,world,3,1,
-                      nxlo_in,nxhi_in,nylo_in,nyhi_in,nzlo_in,nzhi_in,
-                      nxlo_out,nxhi_out,nylo_out,nyhi_out,nzlo_out,nzhi_out,
-                      procneigh[0][0],procneigh[0][1],procneigh[1][0],
-                      procneigh[1][1],procneigh[2][0],procneigh[2][1]);
-}
-
-/* ----------------------------------------------------------------------
-   deallocate memory that depends on # of K-vectors and order
-------------------------------------------------------------------------- */
-
-void PPPM::deallocate()
-{
-  memory->destroy3d_offset(density_brick,nzlo_out,nylo_out,nxlo_out);
-
-  if (differentiation_flag == 1) {
-    memory->destroy3d_offset(u_brick,nzlo_out,nylo_out,nxlo_out);
-    memory->destroy(sf_precoeff1);
-    memory->destroy(sf_precoeff2);
-    memory->destroy(sf_precoeff3);
-    memory->destroy(sf_precoeff4);
-    memory->destroy(sf_precoeff5);
-    memory->destroy(sf_precoeff6);
-  } else {
-    memory->destroy3d_offset(vdx_brick,nzlo_out,nylo_out,nxlo_out);
-    memory->destroy3d_offset(vdy_brick,nzlo_out,nylo_out,nxlo_out);
-    memory->destroy3d_offset(vdz_brick,nzlo_out,nylo_out,nxlo_out);
-  }
-
-  memory->destroy(density_fft);
-  memory->destroy(greensfn);
-  memory->destroy(work1);
-  memory->destroy(work2);
-  memory->destroy(vg);
-
-  if (triclinic == 0) {
-    memory->destroy1d_offset(fkx,nxlo_fft);
-    memory->destroy1d_offset(fky,nylo_fft);
-    memory->destroy1d_offset(fkz,nzlo_fft);
-  } else {
-    memory->destroy(fkx);
-    memory->destroy(fky);
-    memory->destroy(fkz);
-  }
-
-  memory->destroy(gf_b);
-  if (stagger_flag) gf_b = NULL;
-  memory->destroy2d_offset(rho1d,-order/2);
-  memory->destroy2d_offset(drho1d,-order/2);
-  memory->destroy2d_offset(rho_coeff,(1-order)/2);
-  memory->destroy2d_offset(drho_coeff,(1-order)/2);
-
-  delete fft1;
-  delete fft2;
-  delete remap;
-  delete cg;
-}
-
-/* ----------------------------------------------------------------------
-   allocate per-atom memory that depends on # of K-vectors and order
-------------------------------------------------------------------------- */
-
-void PPPM::allocate_peratom()
-{
-  peratom_allocate_flag = 1;
-
-  if (differentiation_flag != 1)
-    memory->create3d_offset(u_brick,nzlo_out,nzhi_out,nylo_out,nyhi_out,
-                            nxlo_out,nxhi_out,"pppm:u_brick");
-
-  memory->create3d_offset(v0_brick,nzlo_out,nzhi_out,nylo_out,nyhi_out,
-                          nxlo_out,nxhi_out,"pppm:v0_brick");
-
-  memory->create3d_offset(v1_brick,nzlo_out,nzhi_out,nylo_out,nyhi_out,
-                          nxlo_out,nxhi_out,"pppm:v1_brick");
-  memory->create3d_offset(v2_brick,nzlo_out,nzhi_out,nylo_out,nyhi_out,
-                          nxlo_out,nxhi_out,"pppm:v2_brick");
-  memory->create3d_offset(v3_brick,nzlo_out,nzhi_out,nylo_out,nyhi_out,
-                          nxlo_out,nxhi_out,"pppm:v3_brick");
-  memory->create3d_offset(v4_brick,nzlo_out,nzhi_out,nylo_out,nyhi_out,
-                          nxlo_out,nxhi_out,"pppm:v4_brick");
-  memory->create3d_offset(v5_brick,nzlo_out,nzhi_out,nylo_out,nyhi_out,
-                          nxlo_out,nxhi_out,"pppm:v5_brick");
-
-  // create ghost grid object for rho and electric field communication
-
-  int (*procneigh)[2] = comm->procneigh;
-
-  if (differentiation_flag == 1)
-    cg_peratom =
-      new CommGrid(lmp,world,6,1,
-                   nxlo_in,nxhi_in,nylo_in,nyhi_in,nzlo_in,nzhi_in,
-                   nxlo_out,nxhi_out,nylo_out,nyhi_out,nzlo_out,nzhi_out,
-                   procneigh[0][0],procneigh[0][1],procneigh[1][0],
-                   procneigh[1][1],procneigh[2][0],procneigh[2][1]);
-  else
-    cg_peratom =
-      new CommGrid(lmp,world,7,1,
-                   nxlo_in,nxhi_in,nylo_in,nyhi_in,nzlo_in,nzhi_in,
-                   nxlo_out,nxhi_out,nylo_out,nyhi_out,nzlo_out,nzhi_out,
-                   procneigh[0][0],procneigh[0][1],procneigh[1][0],
-                   procneigh[1][1],procneigh[2][0],procneigh[2][1]);
-}
-
-/* ----------------------------------------------------------------------
-   deallocate per-atom memory that depends on # of K-vectors and order
-------------------------------------------------------------------------- */
-
-void PPPM::deallocate_peratom()
-{
-  peratom_allocate_flag = 0;
-
-  memory->destroy3d_offset(v0_brick,nzlo_out,nylo_out,nxlo_out);
-  memory->destroy3d_offset(v1_brick,nzlo_out,nylo_out,nxlo_out);
-  memory->destroy3d_offset(v2_brick,nzlo_out,nylo_out,nxlo_out);
-  memory->destroy3d_offset(v3_brick,nzlo_out,nylo_out,nxlo_out);
-  memory->destroy3d_offset(v4_brick,nzlo_out,nylo_out,nxlo_out);
-  memory->destroy3d_offset(v5_brick,nzlo_out,nylo_out,nxlo_out);
-
-  if (differentiation_flag != 1)
-    memory->destroy3d_offset(u_brick,nzlo_out,nylo_out,nxlo_out);
-
-  delete cg_peratom;
-}
-
-/* ----------------------------------------------------------------------
-   set global size of PPPM grid = nx,ny,nz_pppm
-   used for charge accumulation, FFTs, and electric field interpolation
-------------------------------------------------------------------------- */
-
-void PPPM::set_grid_global()
-{
-  // use xprd,yprd,zprd (even if triclinic, and then scale later)
-  // adjust z dimension for 2d slab PPPM
-  // 3d PPPM just uses zprd since slab_volfactor = 1.0
-
-  double xprd = domain->xprd;
-  double yprd = domain->yprd;
-  double zprd = domain->zprd;
-  double zprd_slab = zprd*slab_volfactor;
-
-  // make initial g_ewald estimate
-  // based on desired accuracy and real space cutoff
-  // fluid-occupied volume used to estimate real-space error
-  // zprd used rather than zprd_slab
-
-  double h;
-  bigint natoms = atom->natoms;
-
-  if (!gewaldflag) {
-    if (accuracy <= 0.0)
-      error->all(FLERR,"KSpace accuracy must be > 0");
-    g_ewald = accuracy*sqrt(natoms*cutoff*xprd*yprd*zprd) / (2.0*q2);
-    if (g_ewald >= 1.0) g_ewald = (1.35 - 0.15*log(accuracy))/cutoff;
-    else g_ewald = sqrt(-log(g_ewald)) / cutoff;
-  }
-
-  // set optimal nx_pppm,ny_pppm,nz_pppm based on order and accuracy
-  // nz_pppm uses extended zprd_slab instead of zprd
-  // reduce it until accuracy target is met
-
-  if (!gridflag) {
-
-    if (differentiation_flag == 1 || stagger_flag) {
-
-      h = h_x = h_y = h_z = 4.0/g_ewald;
-      int count = 0;
-      while (1) {
-
-        // set grid dimension
-        nx_pppm = static_cast (xprd/h_x);
-        ny_pppm = static_cast (yprd/h_y);
-        nz_pppm = static_cast (zprd_slab/h_z);
-
-        if (nx_pppm <= 1) nx_pppm = 2;
-        if (ny_pppm <= 1) ny_pppm = 2;
-        if (nz_pppm <= 1) nz_pppm = 2;
-
-        //set local grid dimension
-        int npey_fft,npez_fft;
-        if (nz_pppm >= nprocs) {
-          npey_fft = 1;
-          npez_fft = nprocs;
-        } else procs2grid2d(nprocs,ny_pppm,nz_pppm,&npey_fft,&npez_fft);
-
-        int me_y = me % npey_fft;
-        int me_z = me / npey_fft;
-
-        nxlo_fft = 0;
-        nxhi_fft = nx_pppm - 1;
-        nylo_fft = me_y*ny_pppm/npey_fft;
-        nyhi_fft = (me_y+1)*ny_pppm/npey_fft - 1;
-        nzlo_fft = me_z*nz_pppm/npez_fft;
-        nzhi_fft = (me_z+1)*nz_pppm/npez_fft - 1;
-
-        double df_kspace = compute_df_kspace();
-
-        count++;
-
-        // break loop if the accuracy has been reached or
-        // too many loops have been performed
-
-        if (df_kspace <= accuracy) break;
-        if (count > 500) error->all(FLERR, "Could not compute grid size");
-        h *= 0.95;
-        h_x = h_y = h_z = h;
-      }
-
-    } else {
-
-      double err;
-      h_x = h_y = h_z = 1.0/g_ewald;
-
-      nx_pppm = static_cast (xprd/h_x) + 1;
-      ny_pppm = static_cast (yprd/h_y) + 1;
-      nz_pppm = static_cast (zprd_slab/h_z) + 1;
-
-      err = estimate_ik_error(h_x,xprd,natoms);
-      while (err > accuracy) {
-        err = estimate_ik_error(h_x,xprd,natoms);
-        nx_pppm++;
-        h_x = xprd/nx_pppm;
-      }
-
-      err = estimate_ik_error(h_y,yprd,natoms);
-      while (err > accuracy) {
-        err = estimate_ik_error(h_y,yprd,natoms);
-        ny_pppm++;
-        h_y = yprd/ny_pppm;
-      }
-
-      err = estimate_ik_error(h_z,zprd_slab,natoms);
-      while (err > accuracy) {
-        err = estimate_ik_error(h_z,zprd_slab,natoms);
-        nz_pppm++;
-        h_z = zprd_slab/nz_pppm;
-      }
-    }
-
-    // scale grid for triclinic skew
-    
-    if (triclinic) {
-      double tmp[3];
-      tmp[0] = nx_pppm/xprd;
-      tmp[1] = ny_pppm/yprd;
-      tmp[2] = nz_pppm/zprd;
-      lamda2xT(&tmp[0],&tmp[0]);
-      nx_pppm = static_cast(tmp[0]) + 1;
-      ny_pppm = static_cast(tmp[1]) + 1;
-      nz_pppm = static_cast(tmp[2]) + 1;
-    }
-  }
-
-  // boost grid size until it is factorable
-
-  while (!factorable(nx_pppm)) nx_pppm++;
-  while (!factorable(ny_pppm)) ny_pppm++;
-  while (!factorable(nz_pppm)) nz_pppm++;
-
-  if (triclinic == 0) {
-    h_x = xprd/nx_pppm;
-    h_y = yprd/ny_pppm;
-    h_z = zprd_slab/nz_pppm;
-  } else {
-    double tmp[3];
-    tmp[0] = nx_pppm;
-    tmp[1] = ny_pppm;
-    tmp[2] = nz_pppm;
-    x2lamdaT(&tmp[0],&tmp[0]);
-    h_x = 1.0/tmp[0];
-    h_y = 1.0/tmp[1];
-    h_z = 1.0/tmp[2];
-  }
-
-  if (nx_pppm >= OFFSET || ny_pppm >= OFFSET || nz_pppm >= OFFSET)
-    error->all(FLERR,"PPPM grid is too large");
-}
-
-/* ----------------------------------------------------------------------
-   check if all factors of n are in list of factors
-   return 1 if yes, 0 if no
-------------------------------------------------------------------------- */
-
-int PPPM::factorable(int n)
-{
-  int i;
-
-  while (n > 1) {
-    for (i = 0; i < nfactors; i++) {
-      if (n % factors[i] == 0) {
-        n /= factors[i];
-        break;
-      }
-    }
-    if (i == nfactors) return 0;
-  }
-
-  return 1;
-}
-
-/* ----------------------------------------------------------------------
-   compute estimated kspace force error
-------------------------------------------------------------------------- */
-
-double PPPM::compute_df_kspace()
-{
-  double xprd = domain->xprd;
-  double yprd = domain->yprd;
-  double zprd = domain->zprd;
-  double zprd_slab = zprd*slab_volfactor;
-  bigint natoms = atom->natoms;
-  double df_kspace = 0.0;
-  if (differentiation_flag == 1 || stagger_flag) {
-    double qopt = compute_qopt();
-    df_kspace = sqrt(qopt/natoms)*q2/(xprd*yprd*zprd_slab);
-  } else {
-    double lprx = estimate_ik_error(h_x,xprd,natoms);
-    double lpry = estimate_ik_error(h_y,yprd,natoms);
-    double lprz = estimate_ik_error(h_z,zprd_slab,natoms);
-    df_kspace = sqrt(lprx*lprx + lpry*lpry + lprz*lprz) / sqrt(3.0);
-  }
-  return df_kspace;
-}
-
-/* ----------------------------------------------------------------------
-   compute qopt
-------------------------------------------------------------------------- */
-
-double PPPM::compute_qopt()
-{
-  double qopt = 0.0;
-  double *prd = domain->prd;
-  
-  const double xprd = prd[0];
-  const double yprd = prd[1];
-  const double zprd = prd[2];
-  const double zprd_slab = zprd*slab_volfactor;
-  volume = xprd * yprd * zprd_slab;
-
-  const double unitkx = (MY_2PI/xprd);
-  const double unitky = (MY_2PI/yprd);
-  const double unitkz = (MY_2PI/zprd_slab);
-
-  double argx,argy,argz,wx,wy,wz,sx,sy,sz,qx,qy,qz;
-  double u1, u2, sqk;
-  double sum1,sum2,sum3,sum4,dot2;
-
-  int k,l,m,nx,ny,nz;
-  const int twoorder = 2*order;
-
-  for (m = nzlo_fft; m <= nzhi_fft; m++) {
-    const int mper = m - nz_pppm*(2*m/nz_pppm);
-
-    for (l = nylo_fft; l <= nyhi_fft; l++) {
-      const int lper = l - ny_pppm*(2*l/ny_pppm);
-
-      for (k = nxlo_fft; k <= nxhi_fft; k++) {
-        const int kper = k - nx_pppm*(2*k/nx_pppm);
-
-        sqk = square(unitkx*kper) + square(unitky*lper) + square(unitkz*mper);
-
-        if (sqk != 0.0) {
-
-          sum1 = 0.0;
-          sum2 = 0.0;
-          sum3 = 0.0;
-          sum4 = 0.0;
-          for (nx = -2; nx <= 2; nx++) {
-            qx = unitkx*(kper+nx_pppm*nx);
-            sx = exp(-0.25*square(qx/g_ewald));
-            argx = 0.5*qx*xprd/nx_pppm;
-            wx = powsinxx(argx,twoorder);
-            qx *= qx;
-
-            for (ny = -2; ny <= 2; ny++) {
-              qy = unitky*(lper+ny_pppm*ny);
-              sy = exp(-0.25*square(qy/g_ewald));
-              argy = 0.5*qy*yprd/ny_pppm;
-              wy = powsinxx(argy,twoorder);
-              qy *= qy;
-
-              for (nz = -2; nz <= 2; nz++) {
-                qz = unitkz*(mper+nz_pppm*nz);
-                sz = exp(-0.25*square(qz/g_ewald));
-                argz = 0.5*qz*zprd_slab/nz_pppm;
-                wz = powsinxx(argz,twoorder);
-                qz *= qz;
-
-                dot2 = qx+qy+qz;
-                u1   = sx*sy*sz;
-                u2   = wx*wy*wz;
-                sum1 += u1*u1/dot2*MY_4PI*MY_4PI;
-                sum2 += u1 * u2 * MY_4PI;
-                sum3 += u2;
-                sum4 += dot2*u2;
-              }
-            }
-          }
-          sum2 *= sum2;
-          qopt += sum1 - sum2/(sum3*sum4);
-        }
-      }
-    }
-  }
-  double qopt_all;
-  MPI_Allreduce(&qopt,&qopt_all,1,MPI_DOUBLE,MPI_SUM,world);
-  return qopt_all;
-}
-
-/* ----------------------------------------------------------------------
-   estimate kspace force error for ik method
-------------------------------------------------------------------------- */
-
-double PPPM::estimate_ik_error(double h, double prd, bigint natoms)
-{
-  double sum = 0.0;
-  for (int m = 0; m < order; m++)
-    sum += acons[order][m] * pow(h*g_ewald,2.0*m);
-  double value = q2 * pow(h*g_ewald,(double)order) *
-    sqrt(g_ewald*prd*sqrt(MY_2PI)*sum/natoms) / (prd*prd);
-
-  return value;
-}
-
-/* ----------------------------------------------------------------------
-   adjust the g_ewald parameter to near its optimal value
-   using a Newton-Raphson solver
-------------------------------------------------------------------------- */
-
-void PPPM::adjust_gewald()
-{
-  double dx;
-
-  for (int i = 0; i < LARGE; i++) {
-    dx = newton_raphson_f() / derivf();
-    g_ewald -= dx;
-    if (fabs(newton_raphson_f()) < SMALL) return;
-  }
-
-  char str[128];
-  sprintf(str, "Could not compute g_ewald");
-  error->all(FLERR, str);
-}
-
-/* ----------------------------------------------------------------------
- Calculate f(x) using Newton-Raphson solver
- ------------------------------------------------------------------------- */
-
-double PPPM::newton_raphson_f()
-{
-  double xprd = domain->xprd;
-  double yprd = domain->yprd;
-  double zprd = domain->zprd;
-  bigint natoms = atom->natoms;
-
-  double df_rspace = 2.0*q2*exp(-g_ewald*g_ewald*cutoff*cutoff) /
-       sqrt(natoms*cutoff*xprd*yprd*zprd);
-
-  double df_kspace = compute_df_kspace();
-
-  return df_rspace - df_kspace;
-}
-
-/* ----------------------------------------------------------------------
- Calculate numerical derivative f'(x) using forward difference
- [f(x + h) - f(x)] / h
- ------------------------------------------------------------------------- */
-
-double PPPM::derivf()
-{
-  double h = 0.000001;  //Derivative step-size
-  double df,f1,f2,g_ewald_old;
-
-  f1 = newton_raphson_f();
-  g_ewald_old = g_ewald;
-  g_ewald += h;
-  f2 = newton_raphson_f();
-  g_ewald = g_ewald_old;
-  df = (f2 - f1)/h;
-
-  return df;
-}
-
-/* ----------------------------------------------------------------------
-   Calculate the final estimate of the accuracy
-------------------------------------------------------------------------- */
-
-double PPPM::final_accuracy()
-{
-  double xprd = domain->xprd;
-  double yprd = domain->yprd;
-  double zprd = domain->zprd;
-  double zprd_slab = zprd*slab_volfactor;
-  bigint natoms = atom->natoms;
-
-  double df_kspace = compute_df_kspace();
-  double q2_over_sqrt = q2 / sqrt(natoms*cutoff*xprd*yprd*zprd);
-  double df_rspace = 2.0 * q2_over_sqrt * exp(-g_ewald*g_ewald*cutoff*cutoff);
-  double df_table = estimate_table_accuracy(q2_over_sqrt,df_rspace);
-  double estimated_accuracy = sqrt(df_kspace*df_kspace + df_rspace*df_rspace +
-   df_table*df_table);
-
-  return estimated_accuracy;
-}
-
-/* ----------------------------------------------------------------------
-   set local subset of PPPM/FFT grid that I own
-   n xyz lo/hi in = 3d brick that I own (inclusive)
-   n xyz lo/hi out = 3d brick + ghost cells in 6 directions (inclusive)
-   n xyz lo/hi fft = FFT columns that I own (all of x dim, 2d decomp in yz)
-------------------------------------------------------------------------- */
-
-void PPPM::set_grid_local()
-{
-  // global indices of PPPM grid range from 0 to N-1
-  // nlo_in,nhi_in = lower/upper limits of the 3d sub-brick of
-  //   global PPPM grid that I own without ghost cells
-  // for slab PPPM, assign z grid as if it were not extended
-
-  nxlo_in = static_cast (comm->xsplit[comm->myloc[0]] * nx_pppm);
-  nxhi_in = static_cast (comm->xsplit[comm->myloc[0]+1] * nx_pppm) - 1;
-
-  nylo_in = static_cast (comm->ysplit[comm->myloc[1]] * ny_pppm);
-  nyhi_in = static_cast (comm->ysplit[comm->myloc[1]+1] * ny_pppm) - 1;
-
-  nzlo_in = static_cast
-      (comm->zsplit[comm->myloc[2]] * nz_pppm/slab_volfactor);
-  nzhi_in = static_cast
-      (comm->zsplit[comm->myloc[2]+1] * nz_pppm/slab_volfactor) - 1;
-
-  // nlower,nupper = stencil size for mapping particles to PPPM grid
-
-  nlower = -(order-1)/2;
-  nupper = order/2;
-
-  // shift values for particle <-> grid mapping
-  // add/subtract OFFSET to avoid int(-0.75) = 0 when want it to be -1
-
-  if (order % 2) shift = OFFSET + 0.5;
-  else shift = OFFSET;
-  if (order % 2) shiftone = 0.0;
-  else shiftone = 0.5;
-
-  // nlo_out,nhi_out = lower/upper limits of the 3d sub-brick of
-  //   global PPPM grid that my particles can contribute charge to
-  // effectively nlo_in,nhi_in + ghost cells
-  // nlo,nhi = global coords of grid pt to "lower left" of smallest/largest
-  //           position a particle in my box can be at
-  // dist[3] = particle position bound = subbox + skin/2.0 + qdist
-  //   qdist = offset due to TIP4P fictitious charge
-  //   convert to triclinic if necessary
-  // nlo_out,nhi_out = nlo,nhi + stencil size for particle mapping
-  // for slab PPPM, assign z grid as if it were not extended
-
-  double *prd,*sublo,*subhi;
-
-  if (triclinic == 0) {
-    prd = domain->prd;
-    boxlo = domain->boxlo;
-    sublo = domain->sublo;
-    subhi = domain->subhi;
-  } else {
-    prd = domain->prd_lamda;
-    boxlo = domain->boxlo_lamda;
-    sublo = domain->sublo_lamda;
-    subhi = domain->subhi_lamda;
-  }
-
-  double xprd = prd[0];
-  double yprd = prd[1];
-  double zprd = prd[2];
-  double zprd_slab = zprd*slab_volfactor;
-
-  double dist[3];
-  double cuthalf = 0.5*neighbor->skin + qdist;
-  if (triclinic == 0) dist[0] = dist[1] = dist[2] = cuthalf;
-  else kspacebbox(cuthalf,&dist[0]);
-
-  int nlo,nhi;
-
-  nlo = static_cast ((sublo[0]-dist[0]-boxlo[0]) *
-                            nx_pppm/xprd + shift) - OFFSET;
-  nhi = static_cast ((subhi[0]+dist[0]-boxlo[0]) *
-                            nx_pppm/xprd + shift) - OFFSET;
-  nxlo_out = nlo + nlower;
-  nxhi_out = nhi + nupper;
-
-  nlo = static_cast ((sublo[1]-dist[1]-boxlo[1]) *
-                            ny_pppm/yprd + shift) - OFFSET;
-  nhi = static_cast ((subhi[1]+dist[1]-boxlo[1]) *
-                            ny_pppm/yprd + shift) - OFFSET;
-  nylo_out = nlo + nlower;
-  nyhi_out = nhi + nupper;
-
-  nlo = static_cast ((sublo[2]-dist[2]-boxlo[2]) *
-                            nz_pppm/zprd_slab + shift) - OFFSET;
-  nhi = static_cast ((subhi[2]+dist[2]-boxlo[2]) *
-                            nz_pppm/zprd_slab + shift) - OFFSET;
-  nzlo_out = nlo + nlower;
-  nzhi_out = nhi + nupper;
-
-  if (stagger_flag) {
-    nxhi_out++;
-    nyhi_out++;
-    nzhi_out++;
-  }
-
-  // for slab PPPM, change the grid boundary for processors at +z end
-  //   to include the empty volume between periodically repeating slabs
-  // for slab PPPM, want charge data communicated from -z proc to +z proc,
-  //   but not vice versa, also want field data communicated from +z proc to
-  //   -z proc, but not vice versa
-  // this is accomplished by nzhi_in = nzhi_out on +z end (no ghost cells)
-  // also insure no other procs use ghost cells beyond +z limit
-
-  if (slabflag) {
-    if (comm->myloc[2] == comm->procgrid[2]-1)
-      nzhi_in = nzhi_out = nz_pppm - 1;
-    nzhi_out = MIN(nzhi_out,nz_pppm-1);
-  }
-    
-  // decomposition of FFT mesh
-  // global indices range from 0 to N-1
-  // proc owns entire x-dimension, clumps of columns in y,z dimensions
-  // npey_fft,npez_fft = # of procs in y,z dims
-  // if nprocs is small enough, proc can own 1 or more entire xy planes,
-  //   else proc owns 2d sub-blocks of yz plane
-  // me_y,me_z = which proc (0-npe_fft-1) I am in y,z dimensions
-  // nlo_fft,nhi_fft = lower/upper limit of the section
-  //   of the global FFT mesh that I own
-
-  int npey_fft,npez_fft;
-  if (nz_pppm >= nprocs) {
-    npey_fft = 1;
-    npez_fft = nprocs;
-  } else procs2grid2d(nprocs,ny_pppm,nz_pppm,&npey_fft,&npez_fft);
-
-  int me_y = me % npey_fft;
-  int me_z = me / npey_fft;
-
-  nxlo_fft = 0;
-  nxhi_fft = nx_pppm - 1;
-  nylo_fft = me_y*ny_pppm/npey_fft;
-  nyhi_fft = (me_y+1)*ny_pppm/npey_fft - 1;
-  nzlo_fft = me_z*nz_pppm/npez_fft;
-  nzhi_fft = (me_z+1)*nz_pppm/npez_fft - 1;
-
-  // PPPM grid pts owned by this proc, including ghosts
-
-  ngrid = (nxhi_out-nxlo_out+1) * (nyhi_out-nylo_out+1) *
-    (nzhi_out-nzlo_out+1);
-
-  // FFT grids owned by this proc, without ghosts
-  // nfft = FFT points in FFT decomposition on this proc
-  // nfft_brick = FFT points in 3d brick-decomposition on this proc
-  // nfft_both = greater of 2 values
-
-  nfft = (nxhi_fft-nxlo_fft+1) * (nyhi_fft-nylo_fft+1) *
-    (nzhi_fft-nzlo_fft+1);
-  int nfft_brick = (nxhi_in-nxlo_in+1) * (nyhi_in-nylo_in+1) *
-    (nzhi_in-nzlo_in+1);
-  nfft_both = MAX(nfft,nfft_brick);
-}
-
-/* ----------------------------------------------------------------------
-   pre-compute Green's function denominator expansion coeffs, Gamma(2n)
-------------------------------------------------------------------------- */
-
-void PPPM::compute_gf_denom()
-{
-  int k,l,m;
-
-  for (l = 1; l < order; l++) gf_b[l] = 0.0;
-  gf_b[0] = 1.0;
-
-  for (m = 1; m < order; m++) {
-    for (l = m; l > 0; l--)
-      gf_b[l] = 4.0 * (gf_b[l]*(l-m)*(l-m-0.5)-gf_b[l-1]*(l-m-1)*(l-m-1));
-    gf_b[0] = 4.0 * (gf_b[0]*(l-m)*(l-m-0.5));
-  }
-
-  bigint ifact = 1;
-  for (k = 1; k < 2*order; k++) ifact *= k;
-  double gaminv = 1.0/ifact;
-  for (l = 0; l < order; l++) gf_b[l] *= gaminv;
-}
-
-/* ----------------------------------------------------------------------
-   pre-compute modified (Hockney-Eastwood) Coulomb Green's function
-------------------------------------------------------------------------- */
-
-void PPPM::compute_gf_ik()
-{
-  const double * const prd = domain->prd;
-
-  const double xprd = prd[0];
-  const double yprd = prd[1];
-  const double zprd = prd[2];
-  const double zprd_slab = zprd*slab_volfactor;
-  const double unitkx = (MY_2PI/xprd);
-  const double unitky = (MY_2PI/yprd);
-  const double unitkz = (MY_2PI/zprd_slab);
-
-  double snx,sny,snz;
-  double argx,argy,argz,wx,wy,wz,sx,sy,sz,qx,qy,qz;
-  double sum1,dot1,dot2;
-  double numerator,denominator;
-  double sqk;
-
-  int k,l,m,n,nx,ny,nz,kper,lper,mper;
-
-  const int nbx = static_cast ((g_ewald*xprd/(MY_PI*nx_pppm)) *
-                                    pow(-log(EPS_HOC),0.25));
-  const int nby = static_cast ((g_ewald*yprd/(MY_PI*ny_pppm)) *
-                                    pow(-log(EPS_HOC),0.25));
-  const int nbz = static_cast ((g_ewald*zprd_slab/(MY_PI*nz_pppm)) *
-                                    pow(-log(EPS_HOC),0.25));
-  const int twoorder = 2*order;
-
-  n = 0;
-  for (m = nzlo_fft; m <= nzhi_fft; m++) {
-    mper = m - nz_pppm*(2*m/nz_pppm);
-    snz = square(sin(0.5*unitkz*mper*zprd_slab/nz_pppm));
-
-    for (l = nylo_fft; l <= nyhi_fft; l++) {
-      lper = l - ny_pppm*(2*l/ny_pppm);
-      sny = square(sin(0.5*unitky*lper*yprd/ny_pppm));
-
-      for (k = nxlo_fft; k <= nxhi_fft; k++) {
-        kper = k - nx_pppm*(2*k/nx_pppm);
-        snx = square(sin(0.5*unitkx*kper*xprd/nx_pppm));
-
-        sqk = square(unitkx*kper) + square(unitky*lper) + square(unitkz*mper);
-
-        if (sqk != 0.0) {
-          numerator = 12.5663706/sqk;
-          denominator = gf_denom(snx,sny,snz);
-          sum1 = 0.0;
-
-          for (nx = -nbx; nx <= nbx; nx++) {
-            qx = unitkx*(kper+nx_pppm*nx);
-            sx = exp(-0.25*square(qx/g_ewald));
-            argx = 0.5*qx*xprd/nx_pppm;
-            wx = powsinxx(argx,twoorder);
-
-            for (ny = -nby; ny <= nby; ny++) {
-              qy = unitky*(lper+ny_pppm*ny);
-              sy = exp(-0.25*square(qy/g_ewald));
-              argy = 0.5*qy*yprd/ny_pppm;
-              wy = powsinxx(argy,twoorder);
-
-              for (nz = -nbz; nz <= nbz; nz++) {
-                qz = unitkz*(mper+nz_pppm*nz);
-                sz = exp(-0.25*square(qz/g_ewald));
-                argz = 0.5*qz*zprd_slab/nz_pppm;
-                wz = powsinxx(argz,twoorder);
-
-                dot1 = unitkx*kper*qx + unitky*lper*qy + unitkz*mper*qz;
-                dot2 = qx*qx+qy*qy+qz*qz;
-                sum1 += (dot1/dot2) * sx*sy*sz * wx*wy*wz;
-              }
-            }
-          }
-          greensfn[n++] = numerator*sum1/denominator;
-        } else greensfn[n++] = 0.0;
-      }
-    }
-  }
-}
-
-/* ----------------------------------------------------------------------
-   pre-compute modified (Hockney-Eastwood) Coulomb Green's function
-   for a triclinic system
-------------------------------------------------------------------------- */
-
-void PPPM::compute_gf_ik_triclinic()
-{
-  double snx,sny,snz;
-  double argx,argy,argz,wx,wy,wz,sx,sy,sz,qx,qy,qz;
-  double sum1,dot1,dot2;
-  double numerator,denominator;
-  double sqk;
-
-  int k,l,m,n,nx,ny,nz,kper,lper,mper;
-
-  double tmp[3];
-  tmp[0] = (g_ewald/(MY_PI*nx_pppm)) * pow(-log(EPS_HOC),0.25);
-  tmp[1] = (g_ewald/(MY_PI*ny_pppm)) * pow(-log(EPS_HOC),0.25);
-  tmp[2] = (g_ewald/(MY_PI*nz_pppm)) * pow(-log(EPS_HOC),0.25);
-  lamda2xT(&tmp[0],&tmp[0]);
-  const int nbx = static_cast (tmp[0]);
-  const int nby = static_cast (tmp[1]);
-  const int nbz = static_cast (tmp[2]);
-
-  const int twoorder = 2*order;
-
-  n = 0;
-  for (m = nzlo_fft; m <= nzhi_fft; m++) {
-    mper = m - nz_pppm*(2*m/nz_pppm);
-    snz = square(sin(MY_PI*mper/nz_pppm));
-
-    for (l = nylo_fft; l <= nyhi_fft; l++) {
-      lper = l - ny_pppm*(2*l/ny_pppm);
-      sny = square(sin(MY_PI*lper/ny_pppm));
-
-      for (k = nxlo_fft; k <= nxhi_fft; k++) {
-        kper = k - nx_pppm*(2*k/nx_pppm);
-        snx = square(sin(MY_PI*kper/nx_pppm));
-
-        double unitk_lamda[3];
-        unitk_lamda[0] = 2.0*MY_PI*kper;
-        unitk_lamda[1] = 2.0*MY_PI*lper;
-        unitk_lamda[2] = 2.0*MY_PI*mper;
-        x2lamdaT(&unitk_lamda[0],&unitk_lamda[0]);
-
-        sqk = square(unitk_lamda[0]) + square(unitk_lamda[1]) + square(unitk_lamda[2]);
-
-        if (sqk != 0.0) {
-          numerator = 12.5663706/sqk;
-          denominator = gf_denom(snx,sny,snz);
-          sum1 = 0.0;
-
-          for (nx = -nbx; nx <= nbx; nx++) {
-            argx = MY_PI*kper/nx_pppm + MY_PI*nx;
-            wx = powsinxx(argx,twoorder);
-
-            for (ny = -nby; ny <= nby; ny++) {
-              argy = MY_PI*lper/ny_pppm + MY_PI*ny;
-              wy = powsinxx(argy,twoorder);
-
-              for (nz = -nbz; nz <= nbz; nz++) {
-                argz = MY_PI*mper/nz_pppm + MY_PI*nz;
-                wz = powsinxx(argz,twoorder);
-
-                double b[3];
-                b[0] = 2.0*MY_PI*nx_pppm*nx;
-                b[1] = 2.0*MY_PI*ny_pppm*ny;
-                b[2] = 2.0*MY_PI*nz_pppm*nz;
-                x2lamdaT(&b[0],&b[0]);
-
-                qx = unitk_lamda[0]+b[0];
-                sx = exp(-0.25*square(qx/g_ewald));
-
-                qy = unitk_lamda[1]+b[1];
-                sy = exp(-0.25*square(qy/g_ewald));
-
-                qz = unitk_lamda[2]+b[2];
-                sz = exp(-0.25*square(qz/g_ewald));
-
-                dot1 = unitk_lamda[0]*qx + unitk_lamda[1]*qy + unitk_lamda[2]*qz;
-                dot2 = qx*qx+qy*qy+qz*qz;
-                sum1 += (dot1/dot2) * sx*sy*sz * wx*wy*wz;
-              }
-            }
-          }
-          greensfn[n++] = numerator*sum1/denominator;
-        } else greensfn[n++] = 0.0;
-      }
-    }
-  }
-}
-
-/* ----------------------------------------------------------------------
-   compute optimized Green's function for energy calculation
-------------------------------------------------------------------------- */
-
-void PPPM::compute_gf_ad()
-{
-  const double * const prd = domain->prd;
-
-  const double xprd = prd[0];
-  const double yprd = prd[1];
-  const double zprd = prd[2];
-  const double zprd_slab = zprd*slab_volfactor;
-  const double unitkx = (MY_2PI/xprd);
-  const double unitky = (MY_2PI/yprd);
-  const double unitkz = (MY_2PI/zprd_slab);
-
-  double snx,sny,snz,sqk;
-  double argx,argy,argz,wx,wy,wz,sx,sy,sz,qx,qy,qz;
-  double numerator,denominator;
-  int k,l,m,n,kper,lper,mper;
-
-  const int twoorder = 2*order;
-
-  for (int i = 0; i < 6; i++) sf_coeff[i] = 0.0;
-
-  n = 0;
-  for (m = nzlo_fft; m <= nzhi_fft; m++) {
-    mper = m - nz_pppm*(2*m/nz_pppm);
-    qz = unitkz*mper;
-    snz = square(sin(0.5*qz*zprd_slab/nz_pppm));
-    sz = exp(-0.25*square(qz/g_ewald));
-    argz = 0.5*qz*zprd_slab/nz_pppm;
-    wz = powsinxx(argz,twoorder);
-
-    for (l = nylo_fft; l <= nyhi_fft; l++) {
-      lper = l - ny_pppm*(2*l/ny_pppm);
-      qy = unitky*lper;
-      sny = square(sin(0.5*qy*yprd/ny_pppm));
-      sy = exp(-0.25*square(qy/g_ewald));
-      argy = 0.5*qy*yprd/ny_pppm;
-      wy = powsinxx(argy,twoorder);
-
-      for (k = nxlo_fft; k <= nxhi_fft; k++) {
-        kper = k - nx_pppm*(2*k/nx_pppm);
-        qx = unitkx*kper;
-        snx = square(sin(0.5*qx*xprd/nx_pppm));
-        sx = exp(-0.25*square(qx/g_ewald));
-        argx = 0.5*qx*xprd/nx_pppm;
-        wx = powsinxx(argx,twoorder);
-
-        sqk = qx*qx + qy*qy + qz*qz;
-
-        if (sqk != 0.0) {
-          numerator = MY_4PI/sqk;
-          denominator = gf_denom(snx,sny,snz);
-          greensfn[n] = numerator*sx*sy*sz*wx*wy*wz/denominator;
-          sf_coeff[0] += sf_precoeff1[n]*greensfn[n];
-          sf_coeff[1] += sf_precoeff2[n]*greensfn[n];
-          sf_coeff[2] += sf_precoeff3[n]*greensfn[n];
-          sf_coeff[3] += sf_precoeff4[n]*greensfn[n];
-          sf_coeff[4] += sf_precoeff5[n]*greensfn[n];
-          sf_coeff[5] += sf_precoeff6[n]*greensfn[n];
-          n++;
-        } else {
-          greensfn[n] = 0.0;
-          sf_coeff[0] += sf_precoeff1[n]*greensfn[n];
-          sf_coeff[1] += sf_precoeff2[n]*greensfn[n];
-          sf_coeff[2] += sf_precoeff3[n]*greensfn[n];
-          sf_coeff[3] += sf_precoeff4[n]*greensfn[n];
-          sf_coeff[4] += sf_precoeff5[n]*greensfn[n];
-          sf_coeff[5] += sf_precoeff6[n]*greensfn[n];
-          n++;
-        }
-      }
-    }
-  }
-
-  // compute the coefficients for the self-force correction
-
-  double prex, prey, prez;
-  prex = prey = prez = MY_PI/volume;
-  prex *= nx_pppm/xprd;
-  prey *= ny_pppm/yprd;
-  prez *= nz_pppm/zprd_slab;
-  sf_coeff[0] *= prex;
-  sf_coeff[1] *= prex*2;
-  sf_coeff[2] *= prey;
-  sf_coeff[3] *= prey*2;
-  sf_coeff[4] *= prez;
-  sf_coeff[5] *= prez*2;
-
-  // communicate values with other procs
-
-  double tmp[6];
-  MPI_Allreduce(sf_coeff,tmp,6,MPI_DOUBLE,MPI_SUM,world);
-  for (n = 0; n < 6; n++) sf_coeff[n] = tmp[n];
-}
-
-/* ----------------------------------------------------------------------
-   compute self force coefficients for ad-differentiation scheme
-------------------------------------------------------------------------- */
-
-void PPPM::compute_sf_precoeff()
-{
-  int i,k,l,m,n;
-  int nx,ny,nz,kper,lper,mper;
-  double wx0[5],wy0[5],wz0[5],wx1[5],wy1[5],wz1[5],wx2[5],wy2[5],wz2[5];
-  double qx0,qy0,qz0,qx1,qy1,qz1,qx2,qy2,qz2;
-  double u0,u1,u2,u3,u4,u5,u6;
-  double sum1,sum2,sum3,sum4,sum5,sum6;
-
-  n = 0;
-  for (m = nzlo_fft; m <= nzhi_fft; m++) {
-    mper = m - nz_pppm*(2*m/nz_pppm);
-
-    for (l = nylo_fft; l <= nyhi_fft; l++) {
-      lper = l - ny_pppm*(2*l/ny_pppm);
-
-      for (k = nxlo_fft; k <= nxhi_fft; k++) {
-        kper = k - nx_pppm*(2*k/nx_pppm);
-
-        sum1 = sum2 = sum3 = sum4 = sum5 = sum6 = 0.0;
-        for (i = 0; i < 5; i++) {
-
-          qx0 = MY_2PI*(kper+nx_pppm*(i-2));
-          qx1 = MY_2PI*(kper+nx_pppm*(i-1));
-          qx2 = MY_2PI*(kper+nx_pppm*(i  ));
-          wx0[i] = powsinxx(0.5*qx0/nx_pppm,order);
-          wx1[i] = powsinxx(0.5*qx1/nx_pppm,order);
-          wx2[i] = powsinxx(0.5*qx2/nx_pppm,order);
-
-          qy0 = MY_2PI*(lper+ny_pppm*(i-2));
-          qy1 = MY_2PI*(lper+ny_pppm*(i-1));
-          qy2 = MY_2PI*(lper+ny_pppm*(i  ));
-          wy0[i] = powsinxx(0.5*qy0/ny_pppm,order);
-          wy1[i] = powsinxx(0.5*qy1/ny_pppm,order);
-          wy2[i] = powsinxx(0.5*qy2/ny_pppm,order);
-
-          qz0 = MY_2PI*(mper+nz_pppm*(i-2));
-          qz1 = MY_2PI*(mper+nz_pppm*(i-1));
-          qz2 = MY_2PI*(mper+nz_pppm*(i  ));
-
-          wz0[i] = powsinxx(0.5*qz0/nz_pppm,order);
-          wz1[i] = powsinxx(0.5*qz1/nz_pppm,order);
-          wz2[i] = powsinxx(0.5*qz2/nz_pppm,order);
-        }
-
-        for (nx = 0; nx < 5; nx++) {
-          for (ny = 0; ny < 5; ny++) {
-            for (nz = 0; nz < 5; nz++) {
-              u0 = wx0[nx]*wy0[ny]*wz0[nz];
-              u1 = wx1[nx]*wy0[ny]*wz0[nz];
-              u2 = wx2[nx]*wy0[ny]*wz0[nz];
-              u3 = wx0[nx]*wy1[ny]*wz0[nz];
-              u4 = wx0[nx]*wy2[ny]*wz0[nz];
-              u5 = wx0[nx]*wy0[ny]*wz1[nz];
-              u6 = wx0[nx]*wy0[ny]*wz2[nz];
-
-              sum1 += u0*u1;
-              sum2 += u0*u2;
-              sum3 += u0*u3;
-              sum4 += u0*u4;
-              sum5 += u0*u5;
-              sum6 += u0*u6;
-            }
-          }
-        }
-
-        // store values
-
-        sf_precoeff1[n] = sum1;
-        sf_precoeff2[n] = sum2;
-        sf_precoeff3[n] = sum3;
-        sf_precoeff4[n] = sum4;
-        sf_precoeff5[n] = sum5;
-        sf_precoeff6[n++] = sum6;
-      }
-    }
-  }
-}
-
-/* ----------------------------------------------------------------------
-   find center grid pt for each of my particles
-   check that full stencil for the particle will fit in my 3d brick
-   store central grid pt indices in part2grid array
-------------------------------------------------------------------------- */
-
-void PPPM::particle_map()
-{
-  int nx,ny,nz;
-
-  double **x = atom->x;
-  int nlocal = atom->nlocal;
-
-  int flag = 0;
-  for (int i = 0; i < nlocal; i++) {
-
-    // (nx,ny,nz) = global coords of grid pt to "lower left" of charge
-    // current particle coord can be outside global and local box
-    // add/subtract OFFSET to avoid int(-0.75) = 0 when want it to be -1
-
-    nx = static_cast ((x[i][0]-boxlo[0])*delxinv+shift) - OFFSET;
-    ny = static_cast ((x[i][1]-boxlo[1])*delyinv+shift) - OFFSET;
-    nz = static_cast ((x[i][2]-boxlo[2])*delzinv+shift) - OFFSET;
-
-    part2grid[i][0] = nx;
-    part2grid[i][1] = ny;
-    part2grid[i][2] = nz;
-
-    // check that entire stencil around nx,ny,nz will fit in my 3d brick
-
-    if (nx+nlower < nxlo_out || nx+nupper > nxhi_out ||
-        ny+nlower < nylo_out || ny+nupper > nyhi_out ||
-        nz+nlower < nzlo_out || nz+nupper > nzhi_out)
-      flag = 1;
-  }
-
-  if (flag) error->one(FLERR,"Out of range atoms - cannot compute PPPM");
-}
-
-/* ----------------------------------------------------------------------
-   create discretized "density" on section of global grid due to my particles
-   density(x,y,z) = charge "density" at grid points of my 3d brick
-   (nxlo:nxhi,nylo:nyhi,nzlo:nzhi) is extent of my brick (including ghosts)
-   in global grid
-------------------------------------------------------------------------- */
-
-void PPPM::make_rho()
-{
-  int l,m,n,nx,ny,nz,mx,my,mz;
-  FFT_SCALAR dx,dy,dz,x0,y0,z0;
-
-  // clear 3d density array
-
-  memset(&(density_brick[nzlo_out][nylo_out][nxlo_out]),0,
-         ngrid*sizeof(FFT_SCALAR));
-
-  // loop over my charges, add their contribution to nearby grid points
-  // (nx,ny,nz) = global coords of grid pt to "lower left" of charge
-  // (dx,dy,dz) = distance to "lower left" grid pt
-  // (mx,my,mz) = global coords of moving stencil pt
-
-  double *q = atom->q;
-  double **x = atom->x;
-  int nlocal = atom->nlocal;
-
-  for (int i = 0; i < nlocal; i++) {
-
-    nx = part2grid[i][0];
-    ny = part2grid[i][1];
-    nz = part2grid[i][2];
-    dx = nx+shiftone - (x[i][0]-boxlo[0])*delxinv;
-    dy = ny+shiftone - (x[i][1]-boxlo[1])*delyinv;
-    dz = nz+shiftone - (x[i][2]-boxlo[2])*delzinv;
-
-    compute_rho1d(dx,dy,dz);
-
-    z0 = delvolinv * q[i];
-    for (n = nlower; n <= nupper; n++) {
-      mz = n+nz;
-      y0 = z0*rho1d[2][n];
-      for (m = nlower; m <= nupper; m++) {
-        my = m+ny;
-        x0 = y0*rho1d[1][m];
-        for (l = nlower; l <= nupper; l++) {
-          mx = l+nx;
-          density_brick[mz][my][mx] += x0*rho1d[0][l];
-        }
-      }
-    }
-  }
-}
-
-/* ----------------------------------------------------------------------
-   remap density from 3d brick decomposition to FFT decomposition
-------------------------------------------------------------------------- */
-
-void PPPM::brick2fft()
-{
-  int n,ix,iy,iz;
-
-  // copy grabs inner portion of density from 3d brick
-  // remap could be done as pre-stage of FFT,
-  //   but this works optimally on only double values, not complex values
-
-  n = 0;
-  for (iz = nzlo_in; iz <= nzhi_in; iz++)
-    for (iy = nylo_in; iy <= nyhi_in; iy++)
-      for (ix = nxlo_in; ix <= nxhi_in; ix++)
-        density_fft[n++] = density_brick[iz][iy][ix];
-
-  remap->perform(density_fft,density_fft,work1);
-}
-
-/* ----------------------------------------------------------------------
-   FFT-based Poisson solver
-------------------------------------------------------------------------- */
-
-void PPPM::poisson()
-{
-  if (differentiation_flag == 1) poisson_ad();
-  else poisson_ik();
-}
-
-/* ----------------------------------------------------------------------
-   FFT-based Poisson solver for ik
-------------------------------------------------------------------------- */
-
-void PPPM::poisson_ik()
-{
-  int i,j,k,n;
-  double eng;
-
-  // transform charge density (r -> k)
-
-  n = 0;
-  for (i = 0; i < nfft; i++) {
-    work1[n++] = density_fft[i];
-    work1[n++] = ZEROF;
-  }
-
-  fft1->compute(work1,work1,1);
-
-  // global energy and virial contribution
-
-  double scaleinv = 1.0/(nx_pppm*ny_pppm*nz_pppm);
-  double s2 = scaleinv*scaleinv;
-
-  if (eflag_global || vflag_global) {
-    if (vflag_global) {
-      n = 0;
-      for (i = 0; i < nfft; i++) {
-        eng = s2 * greensfn[i] * (work1[n]*work1[n] + work1[n+1]*work1[n+1]);
-        for (j = 0; j < 6; j++) virial[j] += eng*vg[i][j];
-        if (eflag_global) energy += eng;
-        n += 2;
-      }
-    } else {
-      n = 0;
-      for (i = 0; i < nfft; i++) {
-        energy +=
-          s2 * greensfn[i] * (work1[n]*work1[n] + work1[n+1]*work1[n+1]);
-        n += 2;
-      }
-    }
-  }
-
-  // scale by 1/total-grid-pts to get rho(k)
-  // multiply by Green's function to get V(k)
-
-  n = 0;
-  for (i = 0; i < nfft; i++) {
-    work1[n++] *= scaleinv * greensfn[i];
-    work1[n++] *= scaleinv * greensfn[i];
-  }
-
-  // extra FFTs for per-atom energy/virial
-
-  if (evflag_atom) poisson_peratom();
-
-  // triclinic system
-
-  if (triclinic) {
-    poisson_ik_triclinic();
-    return;
-  }
-
-  // compute gradients of V(r) in each of 3 dims by transformimg -ik*V(k)
-  // FFT leaves data in 3d brick decomposition
-  // copy it into inner portion of vdx,vdy,vdz arrays
-
-  // x direction gradient
-
-  n = 0;
-  for (k = nzlo_fft; k <= nzhi_fft; k++)
-    for (j = nylo_fft; j <= nyhi_fft; j++)
-      for (i = nxlo_fft; i <= nxhi_fft; i++) {
-        work2[n] = fkx[i]*work1[n+1];
-        work2[n+1] = -fkx[i]*work1[n];
-        n += 2;
-      }
-
-  fft2->compute(work2,work2,-1);
-
-  n = 0;
-  for (k = nzlo_in; k <= nzhi_in; k++)
-    for (j = nylo_in; j <= nyhi_in; j++)
-      for (i = nxlo_in; i <= nxhi_in; i++) {
-        vdx_brick[k][j][i] = work2[n];
-        n += 2;
-      }
-
-  // y direction gradient
-
-  n = 0;
-  for (k = nzlo_fft; k <= nzhi_fft; k++)
-    for (j = nylo_fft; j <= nyhi_fft; j++)
-      for (i = nxlo_fft; i <= nxhi_fft; i++) {
-        work2[n] = fky[j]*work1[n+1];
-        work2[n+1] = -fky[j]*work1[n];
-        n += 2;
-      }
-
-  fft2->compute(work2,work2,-1);
-
-  n = 0;
-  for (k = nzlo_in; k <= nzhi_in; k++)
-    for (j = nylo_in; j <= nyhi_in; j++)
-      for (i = nxlo_in; i <= nxhi_in; i++) {
-        vdy_brick[k][j][i] = work2[n];
-        n += 2;
-      }
-
-  // z direction gradient
-
-  n = 0;
-  for (k = nzlo_fft; k <= nzhi_fft; k++)
-    for (j = nylo_fft; j <= nyhi_fft; j++)
-      for (i = nxlo_fft; i <= nxhi_fft; i++) {
-        work2[n] = fkz[k]*work1[n+1];
-        work2[n+1] = -fkz[k]*work1[n];
-        n += 2;
-      }
-
-  fft2->compute(work2,work2,-1);
-
-  n = 0;
-  for (k = nzlo_in; k <= nzhi_in; k++)
-    for (j = nylo_in; j <= nyhi_in; j++)
-      for (i = nxlo_in; i <= nxhi_in; i++) {
-        vdz_brick[k][j][i] = work2[n];
-        n += 2;
-      }
-}
-
-/* ----------------------------------------------------------------------
-   FFT-based Poisson solver for ik for a triclinic system
-------------------------------------------------------------------------- */
-
-void PPPM::poisson_ik_triclinic()
-{
-  int i,j,k,n;
-
-  // compute gradients of V(r) in each of 3 dims by transformimg -ik*V(k)
-  // FFT leaves data in 3d brick decomposition
-  // copy it into inner portion of vdx,vdy,vdz arrays
-
-  // x direction gradient
-
-  n = 0;
-  for (i = 0; i < nfft; i++) {
-    work2[n] = fkx[i]*work1[n+1];
-    work2[n+1] = -fkx[i]*work1[n];
-    n += 2;
-  }
-
-  fft2->compute(work2,work2,-1);
-
-  n = 0;
-  for (k = nzlo_in; k <= nzhi_in; k++)
-    for (j = nylo_in; j <= nyhi_in; j++)
-      for (i = nxlo_in; i <= nxhi_in; i++) {
-        vdx_brick[k][j][i] = work2[n];
-        n += 2;
-      }
-
-  // y direction gradient
-
-  n = 0;
-  for (i = 0; i < nfft; i++) {
-    work2[n] = fky[i]*work1[n+1];
-    work2[n+1] = -fky[i]*work1[n];
-    n += 2;
-  }
-
-  fft2->compute(work2,work2,-1);
-
-  n = 0;
-  for (k = nzlo_in; k <= nzhi_in; k++)
-    for (j = nylo_in; j <= nyhi_in; j++)
-      for (i = nxlo_in; i <= nxhi_in; i++) {
-        vdy_brick[k][j][i] = work2[n];
-        n += 2;
-      }
-
-  // z direction gradient
-
-  n = 0;
-  for (i = 0; i < nfft; i++) {
-    work2[n] = fkz[i]*work1[n+1];
-    work2[n+1] = -fkz[i]*work1[n];
-    n += 2;
-  }
-
-  fft2->compute(work2,work2,-1);
-
-  n = 0;
-  for (k = nzlo_in; k <= nzhi_in; k++)
-    for (j = nylo_in; j <= nyhi_in; j++)
-      for (i = nxlo_in; i <= nxhi_in; i++) {
-        vdz_brick[k][j][i] = work2[n];
-        n += 2;
-      }
-}
-
-/* ----------------------------------------------------------------------
-   FFT-based Poisson solver for ad
-------------------------------------------------------------------------- */
-
-void PPPM::poisson_ad()
-{
-  int i,j,k,n;
-  double eng;
-
-  // transform charge density (r -> k)
-
-  n = 0;
-  for (i = 0; i < nfft; i++) {
-    work1[n++] = density_fft[i];
-    work1[n++] = ZEROF;
-  }
-
-  fft1->compute(work1,work1,1);
-
-  // global energy and virial contribution
-
-  double scaleinv = 1.0/(nx_pppm*ny_pppm*nz_pppm);
-  double s2 = scaleinv*scaleinv;
-
-  if (eflag_global || vflag_global) {
-    if (vflag_global) {
-      n = 0;
-      for (i = 0; i < nfft; i++) {
-        eng = s2 * greensfn[i] * (work1[n]*work1[n] + work1[n+1]*work1[n+1]);
-        for (j = 0; j < 6; j++) virial[j] += eng*vg[i][j];
-        if (eflag_global) energy += eng;
-        n += 2;
-      }
-    } else {
-      n = 0;
-      for (i = 0; i < nfft; i++) {
-        energy +=
-          s2 * greensfn[i] * (work1[n]*work1[n] + work1[n+1]*work1[n+1]);
-        n += 2;
-      }
-    }
-  }
-
-  // scale by 1/total-grid-pts to get rho(k)
-  // multiply by Green's function to get V(k)
-
-  n = 0;
-  for (i = 0; i < nfft; i++) {
-    work1[n++] *= scaleinv * greensfn[i];
-    work1[n++] *= scaleinv * greensfn[i];
-  }
-
-  // extra FFTs for per-atom energy/virial
-
-  if (vflag_atom) poisson_peratom();
-
-  n = 0;
-  for (i = 0; i < nfft; i++) {
-    work2[n] = work1[n];
-    work2[n+1] = work1[n+1];
-    n += 2;
-  }
-
-  fft2->compute(work2,work2,-1);
-
-  n = 0;
-  for (k = nzlo_in; k <= nzhi_in; k++)
-    for (j = nylo_in; j <= nyhi_in; j++)
-      for (i = nxlo_in; i <= nxhi_in; i++) {
-        u_brick[k][j][i] = work2[n];
-        n += 2;
-      }
-}
-
-/* ----------------------------------------------------------------------
-   FFT-based Poisson solver for per-atom energy/virial
-------------------------------------------------------------------------- */
-
-void PPPM::poisson_peratom()
-{
-  int i,j,k,n;
-
-  // energy
-
-  if (eflag_atom && differentiation_flag != 1) {
-    n = 0;
-    for (i = 0; i < nfft; i++) {
-      work2[n] = work1[n];
-      work2[n+1] = work1[n+1];
-      n += 2;
-    }
-
-    fft2->compute(work2,work2,-1);
-
-    n = 0;
-    for (k = nzlo_in; k <= nzhi_in; k++)
-      for (j = nylo_in; j <= nyhi_in; j++)
-        for (i = nxlo_in; i <= nxhi_in; i++) {
-          u_brick[k][j][i] = work2[n];
-          n += 2;
-        }
-  }
-
-  // 6 components of virial in v0 thru v5
-
-  if (!vflag_atom) return;
-
-  n = 0;
-  for (i = 0; i < nfft; i++) {
-    work2[n] = work1[n]*vg[i][0];
-    work2[n+1] = work1[n+1]*vg[i][0];
-    n += 2;
-  }
-
-  fft2->compute(work2,work2,-1);
-
-  n = 0;
-  for (k = nzlo_in; k <= nzhi_in; k++)
-    for (j = nylo_in; j <= nyhi_in; j++)
-      for (i = nxlo_in; i <= nxhi_in; i++) {
-        v0_brick[k][j][i] = work2[n];
-        n += 2;
-      }
-
-  n = 0;
-  for (i = 0; i < nfft; i++) {
-    work2[n] = work1[n]*vg[i][1];
-    work2[n+1] = work1[n+1]*vg[i][1];
-    n += 2;
-  }
-
-  fft2->compute(work2,work2,-1);
-
-  n = 0;
-  for (k = nzlo_in; k <= nzhi_in; k++)
-    for (j = nylo_in; j <= nyhi_in; j++)
-      for (i = nxlo_in; i <= nxhi_in; i++) {
-        v1_brick[k][j][i] = work2[n];
-        n += 2;
-      }
-
-  n = 0;
-  for (i = 0; i < nfft; i++) {
-    work2[n] = work1[n]*vg[i][2];
-    work2[n+1] = work1[n+1]*vg[i][2];
-    n += 2;
-  }
-
-  fft2->compute(work2,work2,-1);
-
-  n = 0;
-  for (k = nzlo_in; k <= nzhi_in; k++)
-    for (j = nylo_in; j <= nyhi_in; j++)
-      for (i = nxlo_in; i <= nxhi_in; i++) {
-        v2_brick[k][j][i] = work2[n];
-        n += 2;
-      }
-
-  n = 0;
-  for (i = 0; i < nfft; i++) {
-    work2[n] = work1[n]*vg[i][3];
-    work2[n+1] = work1[n+1]*vg[i][3];
-    n += 2;
-  }
-
-  fft2->compute(work2,work2,-1);
-
-  n = 0;
-  for (k = nzlo_in; k <= nzhi_in; k++)
-    for (j = nylo_in; j <= nyhi_in; j++)
-      for (i = nxlo_in; i <= nxhi_in; i++) {
-        v3_brick[k][j][i] = work2[n];
-        n += 2;
-      }
-
-  n = 0;
-  for (i = 0; i < nfft; i++) {
-    work2[n] = work1[n]*vg[i][4];
-    work2[n+1] = work1[n+1]*vg[i][4];
-    n += 2;
-  }
-
-  fft2->compute(work2,work2,-1);
-
-  n = 0;
-  for (k = nzlo_in; k <= nzhi_in; k++)
-    for (j = nylo_in; j <= nyhi_in; j++)
-      for (i = nxlo_in; i <= nxhi_in; i++) {
-        v4_brick[k][j][i] = work2[n];
-        n += 2;
-      }
-
-  n = 0;
-  for (i = 0; i < nfft; i++) {
-    work2[n] = work1[n]*vg[i][5];
-    work2[n+1] = work1[n+1]*vg[i][5];
-    n += 2;
-  }
-
-  fft2->compute(work2,work2,-1);
-
-  n = 0;
-  for (k = nzlo_in; k <= nzhi_in; k++)
-    for (j = nylo_in; j <= nyhi_in; j++)
-      for (i = nxlo_in; i <= nxhi_in; i++) {
-        v5_brick[k][j][i] = work2[n];
-        n += 2;
-      }
-}
-
-/* ----------------------------------------------------------------------
-   interpolate from grid to get electric field & force on my particles
-------------------------------------------------------------------------- */
-
-void PPPM::fieldforce()
-{
-  if (differentiation_flag == 1) fieldforce_ad();
-  else fieldforce_ik();
-}
-
-/* ----------------------------------------------------------------------
-   interpolate from grid to get electric field & force on my particles for ik
-------------------------------------------------------------------------- */
-
-void PPPM::fieldforce_ik()
-{
-  int i,l,m,n,nx,ny,nz,mx,my,mz;
-  FFT_SCALAR dx,dy,dz,x0,y0,z0;
-  FFT_SCALAR ekx,eky,ekz;
-
-  // loop over my charges, interpolate electric field from nearby grid points
-  // (nx,ny,nz) = global coords of grid pt to "lower left" of charge
-  // (dx,dy,dz) = distance to "lower left" grid pt
-  // (mx,my,mz) = global coords of moving stencil pt
-  // ek = 3 components of E-field on particle
-
-  double *q = atom->q;
-  double **x = atom->x;
-  double **f = atom->f;
-
-  int nlocal = atom->nlocal;
-
-  for (i = 0; i < nlocal; i++) {
-    nx = part2grid[i][0];
-    ny = part2grid[i][1];
-    nz = part2grid[i][2];
-    dx = nx+shiftone - (x[i][0]-boxlo[0])*delxinv;
-    dy = ny+shiftone - (x[i][1]-boxlo[1])*delyinv;
-    dz = nz+shiftone - (x[i][2]-boxlo[2])*delzinv;
-
-    compute_rho1d(dx,dy,dz);
-
-    ekx = eky = ekz = ZEROF;
-    for (n = nlower; n <= nupper; n++) {
-      mz = n+nz;
-      z0 = rho1d[2][n];
-      for (m = nlower; m <= nupper; m++) {
-        my = m+ny;
-        y0 = z0*rho1d[1][m];
-        for (l = nlower; l <= nupper; l++) {
-          mx = l+nx;
-          x0 = y0*rho1d[0][l];
-          ekx -= x0*vdx_brick[mz][my][mx];
-          eky -= x0*vdy_brick[mz][my][mx];
-          ekz -= x0*vdz_brick[mz][my][mx];
-        }
-      }
-    }
-
-    // convert E-field to force
-
-    const double qfactor = force->qqrd2e * scale * q[i];
-    f[i][0] += qfactor*ekx;
-    f[i][1] += qfactor*eky;
-    if (slabflag != 2) f[i][2] += qfactor*ekz;
-  }
-}
-
-/* ----------------------------------------------------------------------
-   interpolate from grid to get electric field & force on my particles for ad
-------------------------------------------------------------------------- */
-
-void PPPM::fieldforce_ad()
-{
-  int i,l,m,n,nx,ny,nz,mx,my,mz;
-  FFT_SCALAR dx,dy,dz;
-  FFT_SCALAR ekx,eky,ekz;
-  double s1,s2,s3;
-  double sf = 0.0;
-  double *prd;
-
-  prd = domain->prd;
-  double xprd = prd[0];
-  double yprd = prd[1];
-  double zprd = prd[2];
-
-  double hx_inv = nx_pppm/xprd;
-  double hy_inv = ny_pppm/yprd;
-  double hz_inv = nz_pppm/zprd;
-
-  // loop over my charges, interpolate electric field from nearby grid points
-  // (nx,ny,nz) = global coords of grid pt to "lower left" of charge
-  // (dx,dy,dz) = distance to "lower left" grid pt
-  // (mx,my,mz) = global coords of moving stencil pt
-  // ek = 3 components of E-field on particle
-
-  double *q = atom->q;
-  double **x = atom->x;
-  double **f = atom->f;
-
-  int nlocal = atom->nlocal;
-
-  for (i = 0; i < nlocal; i++) {
-    nx = part2grid[i][0];
-    ny = part2grid[i][1];
-    nz = part2grid[i][2];
-    dx = nx+shiftone - (x[i][0]-boxlo[0])*delxinv;
-    dy = ny+shiftone - (x[i][1]-boxlo[1])*delyinv;
-    dz = nz+shiftone - (x[i][2]-boxlo[2])*delzinv;
-
-    compute_rho1d(dx,dy,dz);
-    compute_drho1d(dx,dy,dz);
-
-    ekx = eky = ekz = ZEROF;
-    for (n = nlower; n <= nupper; n++) {
-      mz = n+nz;
-      for (m = nlower; m <= nupper; m++) {
-        my = m+ny;
-        for (l = nlower; l <= nupper; l++) {
-          mx = l+nx;
-          ekx += drho1d[0][l]*rho1d[1][m]*rho1d[2][n]*u_brick[mz][my][mx];
-          eky += rho1d[0][l]*drho1d[1][m]*rho1d[2][n]*u_brick[mz][my][mx];
-          ekz += rho1d[0][l]*rho1d[1][m]*drho1d[2][n]*u_brick[mz][my][mx];
-        }
-      }
-    }
-    ekx *= hx_inv;
-    eky *= hy_inv;
-    ekz *= hz_inv;
-
-    // convert E-field to force and substract self forces
-
-    const double qfactor = force->qqrd2e * scale;
-
-    s1 = x[i][0]*hx_inv;
-    s2 = x[i][1]*hy_inv;
-    s3 = x[i][2]*hz_inv;
-    sf = sf_coeff[0]*sin(2*MY_PI*s1);
-    sf += sf_coeff[1]*sin(4*MY_PI*s1);
-    sf *= 2*q[i]*q[i];
-    f[i][0] += qfactor*(ekx*q[i] - sf);
-
-    sf = sf_coeff[2]*sin(2*MY_PI*s2);
-    sf += sf_coeff[3]*sin(4*MY_PI*s2);
-    sf *= 2*q[i]*q[i];
-    f[i][1] += qfactor*(eky*q[i] - sf);
-
-
-    sf = sf_coeff[4]*sin(2*MY_PI*s3);
-    sf += sf_coeff[5]*sin(4*MY_PI*s3);
-    sf *= 2*q[i]*q[i];
-    if (slabflag != 2) f[i][2] += qfactor*(ekz*q[i] - sf);
-  }
-}
-
-/* ----------------------------------------------------------------------
-   interpolate from grid to get per-atom energy/virial
-------------------------------------------------------------------------- */
-
-void PPPM::fieldforce_peratom()
-{
-  int i,l,m,n,nx,ny,nz,mx,my,mz;
-  FFT_SCALAR dx,dy,dz,x0,y0,z0;
-  FFT_SCALAR u,v0,v1,v2,v3,v4,v5;
-
-  // loop over my charges, interpolate from nearby grid points
-  // (nx,ny,nz) = global coords of grid pt to "lower left" of charge
-  // (dx,dy,dz) = distance to "lower left" grid pt
-  // (mx,my,mz) = global coords of moving stencil pt
-
-  double *q = atom->q;
-  double **x = atom->x;
-
-  int nlocal = atom->nlocal;
-
-  for (i = 0; i < nlocal; i++) {
-    nx = part2grid[i][0];
-    ny = part2grid[i][1];
-    nz = part2grid[i][2];
-    dx = nx+shiftone - (x[i][0]-boxlo[0])*delxinv;
-    dy = ny+shiftone - (x[i][1]-boxlo[1])*delyinv;
-    dz = nz+shiftone - (x[i][2]-boxlo[2])*delzinv;
-
-    compute_rho1d(dx,dy,dz);
-
-    u = v0 = v1 = v2 = v3 = v4 = v5 = ZEROF;
-    for (n = nlower; n <= nupper; n++) {
-      mz = n+nz;
-      z0 = rho1d[2][n];
-      for (m = nlower; m <= nupper; m++) {
-        my = m+ny;
-        y0 = z0*rho1d[1][m];
-        for (l = nlower; l <= nupper; l++) {
-          mx = l+nx;
-          x0 = y0*rho1d[0][l];
-          if (eflag_atom) u += x0*u_brick[mz][my][mx];
-          if (vflag_atom) {
-            v0 += x0*v0_brick[mz][my][mx];
-            v1 += x0*v1_brick[mz][my][mx];
-            v2 += x0*v2_brick[mz][my][mx];
-            v3 += x0*v3_brick[mz][my][mx];
-            v4 += x0*v4_brick[mz][my][mx];
-            v5 += x0*v5_brick[mz][my][mx];
-          }
-        }
-      }
-    }
-
-    if (eflag_atom) eatom[i] += q[i]*u;
-    if (vflag_atom) {
-      vatom[i][0] += q[i]*v0;
-      vatom[i][1] += q[i]*v1;
-      vatom[i][2] += q[i]*v2;
-      vatom[i][3] += q[i]*v3;
-      vatom[i][4] += q[i]*v4;
-      vatom[i][5] += q[i]*v5;
-    }
-  }
-}
-
-/* ----------------------------------------------------------------------
-   pack own values to buf to send to another proc
-------------------------------------------------------------------------- */
-
-void PPPM::pack_forward(int flag, FFT_SCALAR *buf, int nlist, int *list)
-{
-  int n = 0;
-
-  if (flag == FORWARD_IK) {
-    FFT_SCALAR *xsrc = &vdx_brick[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *ysrc = &vdy_brick[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *zsrc = &vdz_brick[nzlo_out][nylo_out][nxlo_out];
-    for (int i = 0; i < nlist; i++) {
-      buf[n++] = xsrc[list[i]];
-      buf[n++] = ysrc[list[i]];
-      buf[n++] = zsrc[list[i]];
-    }
-  } else if (flag == FORWARD_AD) {
-    FFT_SCALAR *src = &u_brick[nzlo_out][nylo_out][nxlo_out];
-    for (int i = 0; i < nlist; i++)
-      buf[i] = src[list[i]];
-  } else if (flag == FORWARD_IK_PERATOM) {
-    FFT_SCALAR *esrc = &u_brick[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *v0src = &v0_brick[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *v1src = &v1_brick[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *v2src = &v2_brick[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *v3src = &v3_brick[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *v4src = &v4_brick[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *v5src = &v5_brick[nzlo_out][nylo_out][nxlo_out];
-    for (int i = 0; i < nlist; i++) {
-      if (eflag_atom) buf[n++] = esrc[list[i]];
-      if (vflag_atom) {
-        buf[n++] = v0src[list[i]];
-        buf[n++] = v1src[list[i]];
-        buf[n++] = v2src[list[i]];
-        buf[n++] = v3src[list[i]];
-        buf[n++] = v4src[list[i]];
-        buf[n++] = v5src[list[i]];
-      }
-    }
-  } else if (flag == FORWARD_AD_PERATOM) {
-    FFT_SCALAR *v0src = &v0_brick[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *v1src = &v1_brick[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *v2src = &v2_brick[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *v3src = &v3_brick[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *v4src = &v4_brick[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *v5src = &v5_brick[nzlo_out][nylo_out][nxlo_out];
-    for (int i = 0; i < nlist; i++) {
-      buf[n++] = v0src[list[i]];
-      buf[n++] = v1src[list[i]];
-      buf[n++] = v2src[list[i]];
-      buf[n++] = v3src[list[i]];
-      buf[n++] = v4src[list[i]];
-      buf[n++] = v5src[list[i]];
-    }
-  }
-}
-
-/* ----------------------------------------------------------------------
-   unpack another proc's own values from buf and set own ghost values
-------------------------------------------------------------------------- */
-
-void PPPM::unpack_forward(int flag, FFT_SCALAR *buf, int nlist, int *list)
-{
-  int n = 0;
-
-  if (flag == FORWARD_IK) {
-    FFT_SCALAR *xdest = &vdx_brick[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *ydest = &vdy_brick[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *zdest = &vdz_brick[nzlo_out][nylo_out][nxlo_out];
-    for (int i = 0; i < nlist; i++) {
-      xdest[list[i]] = buf[n++];
-      ydest[list[i]] = buf[n++];
-      zdest[list[i]] = buf[n++];
-    }
-  } else if (flag == FORWARD_AD) {
-    FFT_SCALAR *dest = &u_brick[nzlo_out][nylo_out][nxlo_out];
-    for (int i = 0; i < nlist; i++)
-      dest[list[i]] = buf[i];
-  } else if (flag == FORWARD_IK_PERATOM) {
-    FFT_SCALAR *esrc = &u_brick[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *v0src = &v0_brick[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *v1src = &v1_brick[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *v2src = &v2_brick[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *v3src = &v3_brick[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *v4src = &v4_brick[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *v5src = &v5_brick[nzlo_out][nylo_out][nxlo_out];
-    for (int i = 0; i < nlist; i++) {
-      if (eflag_atom) esrc[list[i]] = buf[n++];
-      if (vflag_atom) {
-        v0src[list[i]] = buf[n++];
-        v1src[list[i]] = buf[n++];
-        v2src[list[i]] = buf[n++];
-        v3src[list[i]] = buf[n++];
-        v4src[list[i]] = buf[n++];
-        v5src[list[i]] = buf[n++];
-      }
-    }
-  } else if (flag == FORWARD_AD_PERATOM) {
-    FFT_SCALAR *v0src = &v0_brick[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *v1src = &v1_brick[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *v2src = &v2_brick[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *v3src = &v3_brick[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *v4src = &v4_brick[nzlo_out][nylo_out][nxlo_out];
-    FFT_SCALAR *v5src = &v5_brick[nzlo_out][nylo_out][nxlo_out];
-    for (int i = 0; i < nlist; i++) {
-      v0src[list[i]] = buf[n++];
-      v1src[list[i]] = buf[n++];
-      v2src[list[i]] = buf[n++];
-      v3src[list[i]] = buf[n++];
-      v4src[list[i]] = buf[n++];
-      v5src[list[i]] = buf[n++];
-    }
-  }
-}
-
-/* ----------------------------------------------------------------------
-   pack ghost values into buf to send to another proc
-------------------------------------------------------------------------- */
-
-void PPPM::pack_reverse(int flag, FFT_SCALAR *buf, int nlist, int *list)
-{
-  if (flag == REVERSE_RHO) {
-    FFT_SCALAR *src = &density_brick[nzlo_out][nylo_out][nxlo_out];
-    for (int i = 0; i < nlist; i++)
-      buf[i] = src[list[i]];
-  }
-}
-
-/* ----------------------------------------------------------------------
-   unpack another proc's ghost values from buf and add to own values
-------------------------------------------------------------------------- */
-
-void PPPM::unpack_reverse(int flag, FFT_SCALAR *buf, int nlist, int *list)
-{
-  if (flag == REVERSE_RHO) {
-    FFT_SCALAR *dest = &density_brick[nzlo_out][nylo_out][nxlo_out];
-    for (int i = 0; i < nlist; i++)
-      dest[list[i]] += buf[i];
-  } 
-}
-
-/* ----------------------------------------------------------------------
-   map nprocs to NX by NY grid as PX by PY procs - return optimal px,py
-------------------------------------------------------------------------- */
-
-void PPPM::procs2grid2d(int nprocs, int nx, int ny, int *px, int *py)
-{
-  // loop thru all possible factorizations of nprocs
-  // surf = surface area of largest proc sub-domain
-  // innermost if test minimizes surface area and surface/volume ratio
-
-  int bestsurf = 2 * (nx + ny);
-  int bestboxx = 0;
-  int bestboxy = 0;
-
-  int boxx,boxy,surf,ipx,ipy;
-
-  ipx = 1;
-  while (ipx <= nprocs) {
-    if (nprocs % ipx == 0) {
-      ipy = nprocs/ipx;
-      boxx = nx/ipx;
-      if (nx % ipx) boxx++;
-      boxy = ny/ipy;
-      if (ny % ipy) boxy++;
-      surf = boxx + boxy;
-      if (surf < bestsurf ||
-          (surf == bestsurf && boxx*boxy > bestboxx*bestboxy)) {
-        bestsurf = surf;
-        bestboxx = boxx;
-        bestboxy = boxy;
-        *px = ipx;
-        *py = ipy;
-      }
-    }
-    ipx++;
-  }
-}
-
-/* ----------------------------------------------------------------------
-   charge assignment into rho1d
-   dx,dy,dz = distance of particle from "lower left" grid point
-------------------------------------------------------------------------- */
-
-void PPPM::compute_rho1d(const FFT_SCALAR &dx, const FFT_SCALAR &dy,
-                         const FFT_SCALAR &dz)
-{
-  int k,l;
-  FFT_SCALAR r1,r2,r3;
-
-  for (k = (1-order)/2; k <= order/2; k++) {
-    r1 = r2 = r3 = ZEROF;
-
-    for (l = order-1; l >= 0; l--) {
-      r1 = rho_coeff[l][k] + r1*dx;
-      r2 = rho_coeff[l][k] + r2*dy;
-      r3 = rho_coeff[l][k] + r3*dz;
-    }
-    rho1d[0][k] = r1;
-    rho1d[1][k] = r2;
-    rho1d[2][k] = r3;
-  }
-}
-
-/* ----------------------------------------------------------------------
-   charge assignment into drho1d
-   dx,dy,dz = distance of particle from "lower left" grid point
-------------------------------------------------------------------------- */
-
-void PPPM::compute_drho1d(const FFT_SCALAR &dx, const FFT_SCALAR &dy,
-                          const FFT_SCALAR &dz)
-{
-  int k,l;
-  FFT_SCALAR r1,r2,r3;
-
-  for (k = (1-order)/2; k <= order/2; k++) {
-    r1 = r2 = r3 = ZEROF;
-
-    for (l = order-2; l >= 0; l--) {
-      r1 = drho_coeff[l][k] + r1*dx;
-      r2 = drho_coeff[l][k] + r2*dy;
-      r3 = drho_coeff[l][k] + r3*dz;
-    }
-    drho1d[0][k] = r1;
-    drho1d[1][k] = r2;
-    drho1d[2][k] = r3;
-  }
-}
-
-/* ----------------------------------------------------------------------
-   generate coeffients for the weight function of order n
-
-              (n-1)
-  Wn(x) =     Sum    wn(k,x) , Sum is over every other integer
-           k=-(n-1)
-  For k=-(n-1),-(n-1)+2, ....., (n-1)-2,n-1
-      k is odd integers if n is even and even integers if n is odd
-              ---
-             | n-1
-             | Sum a(l,j)*(x-k/2)**l   if abs(x-k/2) < 1/2
-  wn(k,x) = <  l=0
-             |
-             |  0                       otherwise
-              ---
-  a coeffients are packed into the array rho_coeff to eliminate zeros
-  rho_coeff(l,((k+mod(n+1,2))/2) = a(l,k)
-------------------------------------------------------------------------- */
-
-void PPPM::compute_rho_coeff()
-{
-  int j,k,l,m;
-  FFT_SCALAR s;
-
-  FFT_SCALAR **a;
-  memory->create2d_offset(a,order,-order,order,"pppm:a");
-
-  for (k = -order; k <= order; k++)
-    for (l = 0; l < order; l++)
-      a[l][k] = 0.0;
-
-  a[0][0] = 1.0;
-  for (j = 1; j < order; j++) {
-    for (k = -j; k <= j; k += 2) {
-      s = 0.0;
-      for (l = 0; l < j; l++) {
-        a[l+1][k] = (a[l][k+1]-a[l][k-1]) / (l+1);
-#ifdef FFT_SINGLE
-        s += powf(0.5,(float) l+1) *
-          (a[l][k-1] + powf(-1.0,(float) l) * a[l][k+1]) / (l+1);
-#else
-        s += pow(0.5,(double) l+1) *
-          (a[l][k-1] + pow(-1.0,(double) l) * a[l][k+1]) / (l+1);
-#endif
-      }
-      a[0][k] = s;
-    }
-  }
-
-  m = (1-order)/2;
-  for (k = -(order-1); k < order; k += 2) {
-    for (l = 0; l < order; l++)
-      rho_coeff[l][m] = a[l][k];
-    for (l = 1; l < order; l++)
-      drho_coeff[l-1][m] = l*a[l][k];
-    m++;
-  }
-
-  memory->destroy2d_offset(a,-order);
-}
-
-/* ----------------------------------------------------------------------
-   Slab-geometry correction term to dampen inter-slab interactions between
-   periodically repeating slabs.  Yields good approximation to 2D Ewald if
-   adequate empty space is left between repeating slabs (J. Chem. Phys.
-   111, 3155).  Slabs defined here to be parallel to the xy plane.
-------------------------------------------------------------------------- */
-
-void PPPM::slabcorr()
-{
-  // compute local contribution to global dipole moment
-
-  double *q = atom->q;
-  double **x = atom->x;
-  int nlocal = atom->nlocal;
-
-  double dipole = 0.0;
-  for (int i = 0; i < nlocal; i++) dipole += q[i]*x[i][2];
-
-  // sum local contributions to get global dipole moment
-
-  double dipole_all;
-  MPI_Allreduce(&dipole,&dipole_all,1,MPI_DOUBLE,MPI_SUM,world);
-
-  // compute corrections
-
-  const double e_slabcorr = MY_2PI*dipole_all*dipole_all/volume;
-  const double qscale = force->qqrd2e * scale;
-
-  if (eflag_global) energy += qscale * e_slabcorr;
-
-  // per-atom energy
-
-  if (eflag_atom) {
-    double efact = MY_2PI*dipole_all/volume;
-    for (int i = 0; i < nlocal; i++) eatom[i] += qscale * q[i]*x[i][2]*efact;
-  }
-
-  // add on force corrections
-
-  double ffact = -4.0*MY_PI*dipole_all/volume;
-  double **f = atom->f;
-
-  for (int i = 0; i < nlocal; i++) f[i][2] += qscale * q[i]*ffact;
-}
-
-/* ----------------------------------------------------------------------
-   perform and time the 1d FFTs required for N timesteps
-------------------------------------------------------------------------- */
-
-int PPPM::timing_1d(int n, double &time1d)
-{
-  double time1,time2;
-
-  for (int i = 0; i < 2*nfft_both; i++) work1[i] = ZEROF;
-
-  MPI_Barrier(world);
-  time1 = MPI_Wtime();
-
-  for (int i = 0; i < n; i++) {
-    fft1->timing1d(work1,nfft_both,1);
-    fft2->timing1d(work1,nfft_both,-1);
-    if (differentiation_flag != 1) {
-      fft2->timing1d(work1,nfft_both,-1);
-      fft2->timing1d(work1,nfft_both,-1);
-    }
-  }
-
-  MPI_Barrier(world);
-  time2 = MPI_Wtime();
-  time1d = time2 - time1;
-
-  if (differentiation_flag) return 2;
-  return 4;
-}
-
-/* ----------------------------------------------------------------------
-   perform and time the 3d FFTs required for N timesteps
-------------------------------------------------------------------------- */
-
-int PPPM::timing_3d(int n, double &time3d)
-{
-  double time1,time2;
-
-  for (int i = 0; i < 2*nfft_both; i++) work1[i] = ZEROF;
-
-  MPI_Barrier(world);
-  time1 = MPI_Wtime();
-
-  for (int i = 0; i < n; i++) {
-    fft1->compute(work1,work1,1);
-    fft2->compute(work1,work1,-1);
-    if (differentiation_flag != 1) {
-      fft2->compute(work1,work1,-1);
-      fft2->compute(work1,work1,-1);
-    }
-  }
-
-  MPI_Barrier(world);
-  time2 = MPI_Wtime();
-  time3d = time2 - time1;
-
-  if (differentiation_flag) return 2;
-  return 4;
-}
-
-/* ----------------------------------------------------------------------
-   memory usage of local arrays
-------------------------------------------------------------------------- */
-
-double PPPM::memory_usage()
-{
-  double bytes = nmax*3 * sizeof(double);
-  int nbrick = (nxhi_out-nxlo_out+1) * (nyhi_out-nylo_out+1) *
-    (nzhi_out-nzlo_out+1);
-  if (differentiation_flag == 1) {
-    bytes += 2 * nbrick * sizeof(FFT_SCALAR);
-  } else {
-    bytes += 4 * nbrick * sizeof(FFT_SCALAR);
-  }
-  if (triclinic) bytes += 3 * nfft_both * sizeof(double);
-  bytes += 6 * nfft_both * sizeof(double);
-  bytes += nfft_both * sizeof(double);
-  bytes += nfft_both*5 * sizeof(FFT_SCALAR);
-
-  if (peratom_allocate_flag)
-    bytes += 6 * nbrick * sizeof(FFT_SCALAR);
-
-  if (group_allocate_flag) {
-    bytes += 2 * nbrick * sizeof(FFT_SCALAR);
-    bytes += 2 * nfft_both * sizeof(FFT_SCALAR);;
-  }
-
-  bytes += cg->memory_usage();
-
-  return bytes;
-}
-
-/* ----------------------------------------------------------------------
-   group-group interactions
- ------------------------------------------------------------------------- */
-
-/* ----------------------------------------------------------------------
-   compute the PPPM total long-range force and energy for groups A and B
- ------------------------------------------------------------------------- */
-
-void PPPM::compute_group_group(int groupbit_A, int groupbit_B, int BA_flag)
-{
-  if (slabflag)
-    error->all(FLERR,"Cannot (yet) use K-space slab "
-               "correction with compute group/group");
-
-  if (differentiation_flag)
-    error->all(FLERR,"Cannot (yet) use 'kspace_modify "
-               "diff ad' with compute group/group");
-
-  if (!group_allocate_flag) allocate_groups();
-
-  // convert atoms from box to lamda coords
-
-  if (triclinic == 0) boxlo = domain->boxlo;
-  else {
-    boxlo = domain->boxlo_lamda;
-    domain->x2lamda(atom->nlocal);
-  }
-
-  e2group = 0; //energy
-  f2group[0] = 0; //force in x-direction
-  f2group[1] = 0; //force in y-direction
-  f2group[2] = 0; //force in z-direction
-
-  // map my particle charge onto my local 3d density grid
-
-  make_rho_groups(groupbit_A,groupbit_B,BA_flag);
-
-  // all procs communicate density values from their ghost cells
-  //   to fully sum contribution in their 3d bricks
-  // remap from 3d decomposition to FFT decomposition
-
-  // temporarily store and switch pointers so we can
-  //  use brick2fft() for groups A and B (without
-  //  writing an additional function)
-
-  FFT_SCALAR ***density_brick_real = density_brick;
-  FFT_SCALAR *density_fft_real = density_fft;
-
-  // group A
-
-  density_brick = density_A_brick;
-  density_fft = density_A_fft;
-
-  cg->reverse_comm(this,REVERSE_RHO);
-  brick2fft();
-
-  // group B
-
-  density_brick = density_B_brick;
-  density_fft = density_B_fft;
-
-  cg->reverse_comm(this,REVERSE_RHO);
-  brick2fft();
-
-  // switch back pointers
-
-  density_brick = density_brick_real;
-  density_fft = density_fft_real;
-
-  // compute potential gradient on my FFT grid and
-  //   portion of group-group energy/force on this proc's FFT grid
-
-  poisson_groups(BA_flag);
-
-  const double qscale = force->qqrd2e * scale;
-
-  // total group A <--> group B energy
-  // self and boundary correction terms are in compute_group_group.cpp
-
-  double e2group_all;
-  MPI_Allreduce(&e2group,&e2group_all,1,MPI_DOUBLE,MPI_SUM,world);
-  e2group = e2group_all;
-
-  e2group *= qscale*0.5*volume;
-
-  // total group A <--> group B force
-
-  double f2group_all[3];
-  MPI_Allreduce(f2group,f2group_all,3,MPI_DOUBLE,MPI_SUM,world);
-
-  for (int i = 0; i < 3; i++) f2group[i] = qscale*volume*f2group_all[i];
-
-  // convert atoms back from lamda to box coords
-
-  if (triclinic) domain->lamda2x(atom->nlocal);
-}
-
-/* ----------------------------------------------------------------------
- allocate group-group memory that depends on # of K-vectors and order
- ------------------------------------------------------------------------- */
-
-void PPPM::allocate_groups()
-{
-  group_allocate_flag = 1;
-
-  memory->create3d_offset(density_A_brick,nzlo_out,nzhi_out,nylo_out,nyhi_out,
-                          nxlo_out,nxhi_out,"pppm:density_A_brick");
-  memory->create3d_offset(density_B_brick,nzlo_out,nzhi_out,nylo_out,nyhi_out,
-                          nxlo_out,nxhi_out,"pppm:density_B_brick");
-  memory->create(density_A_fft,nfft_both,"pppm:density_A_fft");
-  memory->create(density_B_fft,nfft_both,"pppm:density_B_fft");
-}
-
-/* ----------------------------------------------------------------------
- deallocate group-group memory that depends on # of K-vectors and order
- ------------------------------------------------------------------------- */
-
-void PPPM::deallocate_groups()
-{
-  group_allocate_flag = 0;
-
-  memory->destroy3d_offset(density_A_brick,nzlo_out,nylo_out,nxlo_out);
-  memory->destroy3d_offset(density_B_brick,nzlo_out,nylo_out,nxlo_out);
-  memory->destroy(density_A_fft);
-  memory->destroy(density_B_fft);
-}
-
-/* ----------------------------------------------------------------------
- create discretized "density" on section of global grid due to my particles
- density(x,y,z) = charge "density" at grid points of my 3d brick
- (nxlo:nxhi,nylo:nyhi,nzlo:nzhi) is extent of my brick (including ghosts)
- in global grid for group-group interactions
- ------------------------------------------------------------------------- */
-
-void PPPM::make_rho_groups(int groupbit_A, int groupbit_B, int BA_flag)
-{
-  int l,m,n,nx,ny,nz,mx,my,mz;
-  FFT_SCALAR dx,dy,dz,x0,y0,z0;
-
-  // clear 3d density arrays
-
-  memset(&(density_A_brick[nzlo_out][nylo_out][nxlo_out]),0,
-         ngrid*sizeof(FFT_SCALAR));
-
-  memset(&(density_B_brick[nzlo_out][nylo_out][nxlo_out]),0,
-         ngrid*sizeof(FFT_SCALAR));
-
-  // loop over my charges, add their contribution to nearby grid points
-  // (nx,ny,nz) = global coords of grid pt to "lower left" of charge
-  // (dx,dy,dz) = distance to "lower left" grid pt
-  // (mx,my,mz) = global coords of moving stencil pt
-
-  double *q = atom->q;
-  double **x = atom->x;
-  int nlocal = atom->nlocal;
-  int *mask = atom->mask;
-
-  for (int i = 0; i < nlocal; i++) {
-
-    if ((mask[i] & groupbit_A) && (mask[i] & groupbit_B))
-      if (BA_flag) continue;
-
-    if ((mask[i] & groupbit_A) || (mask[i] & groupbit_B)) {
-
-      nx = part2grid[i][0];
-      ny = part2grid[i][1];
-      nz = part2grid[i][2];
-      dx = nx+shiftone - (x[i][0]-boxlo[0])*delxinv;
-      dy = ny+shiftone - (x[i][1]-boxlo[1])*delyinv;
-      dz = nz+shiftone - (x[i][2]-boxlo[2])*delzinv;
-
-      compute_rho1d(dx,dy,dz);
-
-      z0 = delvolinv * q[i];
-      for (n = nlower; n <= nupper; n++) {
-        mz = n+nz;
-        y0 = z0*rho1d[2][n];
-        for (m = nlower; m <= nupper; m++) {
-          my = m+ny;
-          x0 = y0*rho1d[1][m];
-          for (l = nlower; l <= nupper; l++) {
-            mx = l+nx;
-
-            // group A
-
-            if (mask[i] & groupbit_A)
-              density_A_brick[mz][my][mx] += x0*rho1d[0][l];
-
-            // group B
-
-            if (mask[i] & groupbit_B)
-              density_B_brick[mz][my][mx] += x0*rho1d[0][l];
-          }
-        }
-      }
-    }
-  }
-}
-
-/* ----------------------------------------------------------------------
-   FFT-based Poisson solver for group-group interactions
- ------------------------------------------------------------------------- */
-
-void PPPM::poisson_groups(int BA_flag)
-{
-  int i,j,k,n;
-
-  // reuse memory (already declared)
-
-  FFT_SCALAR *work_A = work1;
-  FFT_SCALAR *work_B = work2;
-
-  // transform charge density (r -> k)
-
-  // group A
-
-  n = 0;
-  for (i = 0; i < nfft; i++) {
-    work_A[n++] = density_A_fft[i];
-    work_A[n++] = ZEROF;
-  }
-
-  fft1->compute(work_A,work_A,1);
-
-  // group B
-
-  n = 0;
-  for (i = 0; i < nfft; i++) {
-    work_B[n++] = density_B_fft[i];
-    work_B[n++] = ZEROF;
-  }
-
-  fft1->compute(work_B,work_B,1);
-
-  // group-group energy and force contribution,
-  //  keep everything in reciprocal space so
-  //  no inverse FFTs needed
-
-  double scaleinv = 1.0/(nx_pppm*ny_pppm*nz_pppm);
-  double s2 = scaleinv*scaleinv;
-
-  // energy
-
-  n = 0;
-  for (i = 0; i < nfft; i++) {
-    e2group += s2 * greensfn[i] *
-      (work_A[n]*work_B[n] + work_A[n+1]*work_B[n+1]);
-    n += 2;
-  }
-
-  if (BA_flag) return;
-
-
-  // multiply by Green's function and s2
-  //  (only for work_A so it is not squared below)
-
-  n = 0;
-  for (i = 0; i < nfft; i++) {
-    work_A[n++] *= s2 * greensfn[i];
-    work_A[n++] *= s2 * greensfn[i];
-  }
-
-  // triclinic system
-  
-  if (triclinic) {
-    poisson_groups_triclinic();
-    return;
-  }
-
-  double partial_group;
-
-  // force, x direction
-
-  n = 0;
-  for (k = nzlo_fft; k <= nzhi_fft; k++)
-    for (j = nylo_fft; j <= nyhi_fft; j++)
-      for (i = nxlo_fft; i <= nxhi_fft; i++) {
-        partial_group = work_A[n+1]*work_B[n] - work_A[n]*work_B[n+1];
-        f2group[0] += fkx[i] * partial_group;
-        n += 2;
-      }
-
-  // force, y direction
-
-  n = 0;
-  for (k = nzlo_fft; k <= nzhi_fft; k++)
-    for (j = nylo_fft; j <= nyhi_fft; j++)
-      for (i = nxlo_fft; i <= nxhi_fft; i++) {
-        partial_group = work_A[n+1]*work_B[n] - work_A[n]*work_B[n+1];
-        f2group[1] += fky[j] * partial_group;
-        n += 2;
-      }
-
-  // force, z direction
-
-  n = 0;
-  for (k = nzlo_fft; k <= nzhi_fft; k++)
-    for (j = nylo_fft; j <= nyhi_fft; j++)
-      for (i = nxlo_fft; i <= nxhi_fft; i++) {
-        partial_group = work_A[n+1]*work_B[n] - work_A[n]*work_B[n+1];
-        f2group[2] += fkz[k] * partial_group;
-        n += 2;
-      }
-}
-
-/* ----------------------------------------------------------------------
-   FFT-based Poisson solver for group-group interactions
-   for a triclinic system
- ------------------------------------------------------------------------- */
-
-void PPPM::poisson_groups_triclinic()
-{
-  int i,j,k,n;
-
-  // reuse memory (already declared)
-
-  FFT_SCALAR *work_A = work1;
-  FFT_SCALAR *work_B = work2;
-
-  double partial_group;
-
-  // force, x direction
-
-  n = 0;
-  for (i = 0; i < nfft; i++) {
-    partial_group = work_A[n+1]*work_B[n] - work_A[n]*work_B[n+1];
-    f2group[0] += fkx[i] * partial_group;
-    n += 2;
-  }
-
-  // force, y direction
-
-  n = 0;
-  for (i = 0; i < nfft; i++) {
-    partial_group = work_A[n+1]*work_B[n] - work_A[n]*work_B[n+1];
-    f2group[1] += fky[i] * partial_group;
-    n += 2;
-  }
-
-  // force, z direction
-
-  n = 0;
-  for (i = 0; i < nfft; i++) {
-    partial_group = work_A[n+1]*work_B[n] - work_A[n]*work_B[n+1];
-    f2group[2] += fkz[i] * partial_group;
-    n += 2;
-  }
-}
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing authors: Roy Pollock (LLNL), Paul Crozier (SNL)
+     per-atom energy/virial & group/group energy/force added by Stan Moore (BYU)
+     analytic diff (2 FFT) option added by Rolf Isele-Holder (Aachen University)
+     triclinic added by Stan Moore (SNL)
+------------------------------------------------------------------------- */
+
+#include "lmptype.h"
+#include "mpi.h"
+#include "string.h"
+#include "stdio.h"
+#include "stdlib.h"
+#include "math.h"
+#include "pppm.h"
+#include "atom.h"
+#include "comm.h"
+#include "commgrid.h"
+#include "neighbor.h"
+#include "force.h"
+#include "pair.h"
+#include "bond.h"
+#include "angle.h"
+#include "domain.h"
+#include "fft3d_wrap.h"
+#include "remap_wrap.h"
+#include "memory.h"
+#include "error.h"
+
+#include "math_const.h"
+#include "math_special.h"
+
+using namespace LAMMPS_NS;
+using namespace MathConst;
+using namespace MathSpecial;
+
+#define MAXORDER 7
+#define OFFSET 16384
+#define SMALL 0.00001
+#define LARGE 10000.0
+#define EPS_HOC 1.0e-7
+
+enum{REVERSE_RHO};
+enum{FORWARD_IK,FORWARD_AD,FORWARD_IK_PERATOM,FORWARD_AD_PERATOM};
+
+#ifdef FFT_SINGLE
+#define ZEROF 0.0f
+#define ONEF  1.0f
+#else
+#define ZEROF 0.0
+#define ONEF  1.0
+#endif
+
+/* ---------------------------------------------------------------------- */
+
+PPPM::PPPM(LAMMPS *lmp, int narg, char **arg) : KSpace(lmp, narg, arg)
+{
+  if (narg < 1) error->all(FLERR,"Illegal kspace_style pppm command");
+ 
+  pppmflag = 1;
+  group_group_enable = 1;
+
+  accuracy_relative = atof(arg[0]);
+
+  nfactors = 3;
+  factors = new int[nfactors];
+  factors[0] = 2;
+  factors[1] = 3;
+  factors[2] = 5;
+
+  MPI_Comm_rank(world,&me);
+  MPI_Comm_size(world,&nprocs);
+
+  density_brick = vdx_brick = vdy_brick = vdz_brick = NULL;
+  density_fft = NULL;
+  u_brick = NULL;
+  v0_brick = v1_brick = v2_brick = v3_brick = v4_brick = v5_brick = NULL;
+  greensfn = NULL;
+  work1 = work2 = NULL;
+  vg = NULL;
+  fkx = fky = fkz = NULL;
+
+  sf_precoeff1 = sf_precoeff2 = sf_precoeff3 = 
+    sf_precoeff4 = sf_precoeff5 = sf_precoeff6 = NULL;
+
+  density_A_brick = density_B_brick = NULL;
+  density_A_fft = density_B_fft = NULL;
+
+  gf_b = NULL;
+  rho1d = rho_coeff = drho1d = drho_coeff = NULL;
+
+  fft1 = fft2 = NULL;
+  remap = NULL;
+  cg = NULL;
+  cg_peratom = NULL;
+
+  nmax = 0;
+  part2grid = NULL;
+
+  peratom_allocate_flag = 0;
+  group_allocate_flag = 0;
+
+  // define acons coefficients for estimation of kspace errors
+  // see JCP 109, pg 7698 for derivation of coefficients
+  // higher order coefficients may be computed if needed
+
+  memory->create(acons,8,7,"pppm:acons");
+  acons[1][0] = 2.0 / 3.0;
+  acons[2][0] = 1.0 / 50.0;
+  acons[2][1] = 5.0 / 294.0;
+  acons[3][0] = 1.0 / 588.0;
+  acons[3][1] = 7.0 / 1440.0;
+  acons[3][2] = 21.0 / 3872.0;
+  acons[4][0] = 1.0 / 4320.0;
+  acons[4][1] = 3.0 / 1936.0;
+  acons[4][2] = 7601.0 / 2271360.0;
+  acons[4][3] = 143.0 / 28800.0;
+  acons[5][0] = 1.0 / 23232.0;
+  acons[5][1] = 7601.0 / 13628160.0;
+  acons[5][2] = 143.0 / 69120.0;
+  acons[5][3] = 517231.0 / 106536960.0;
+  acons[5][4] = 106640677.0 / 11737571328.0;
+  acons[6][0] = 691.0 / 68140800.0;
+  acons[6][1] = 13.0 / 57600.0;
+  acons[6][2] = 47021.0 / 35512320.0;
+  acons[6][3] = 9694607.0 / 2095994880.0;
+  acons[6][4] = 733191589.0 / 59609088000.0;
+  acons[6][5] = 326190917.0 / 11700633600.0;
+  acons[7][0] = 1.0 / 345600.0;
+  acons[7][1] = 3617.0 / 35512320.0;
+  acons[7][2] = 745739.0 / 838397952.0;
+  acons[7][3] = 56399353.0 / 12773376000.0;
+  acons[7][4] = 25091609.0 / 1560084480.0;
+  acons[7][5] = 1755948832039.0 / 36229939200000.0;
+  acons[7][6] = 4887769399.0 / 37838389248.0;
+}
+
+/* ----------------------------------------------------------------------
+   free all memory
+------------------------------------------------------------------------- */
+
+PPPM::~PPPM()
+{
+  delete [] factors;
+  deallocate();
+  if (peratom_allocate_flag) deallocate_peratom();
+  if (group_allocate_flag) deallocate_groups();
+  memory->destroy(part2grid);
+  memory->destroy(acons);
+}
+
+/* ----------------------------------------------------------------------
+   called once before run
+------------------------------------------------------------------------- */
+
+void PPPM::init()
+{
+  if (me == 0) {
+    if (screen) fprintf(screen,"PPPM initialization ...\n");
+    if (logfile) fprintf(logfile,"PPPM initialization ...\n");
+  }
+
+  // error check
+
+  triclinic_check();
+  if (domain->triclinic && differentiation_flag == 1)
+    error->all(FLERR,"Cannot (yet) use PPPM with triclinic box "
+               "and kspace_modify diff a'");
+  if (domain->triclinic && slabflag)
+    error->all(FLERR,"Cannot (yet) use PPPM with triclinic box and "
+               "slab correction");
+  if (domain->dimension == 2) error->all(FLERR,
+                                         "Cannot use PPPM with 2d simulation");
+
+  if (!atom->q_flag) error->all(FLERR,"Kspace style requires atom attribute q");
+
+  if (slabflag == 0 && domain->nonperiodic > 0)
+    error->all(FLERR,"Cannot use nonperiodic boundaries with PPPM");
+  if (slabflag) {
+    if (domain->xperiodic != 1 || domain->yperiodic != 1 ||
+        domain->boundary[2][0] != 1 || domain->boundary[2][1] != 1)
+      error->all(FLERR,"Incorrect boundaries with slab PPPM");
+  }
+
+  if (order < 2 || order > MAXORDER) {
+    char str[128];
+    sprintf(str,"PPPM order cannot be < 2 or > than %d",MAXORDER);
+    error->all(FLERR,str);
+  }
+
+  // extract short-range Coulombic cutoff from pair style
+
+  triclinic = domain->triclinic;
+  scale = 1.0;
+
+  pair_check();
+
+  int itmp = 0;
+  double *p_cutoff = (double *) force->pair->extract("cut_coul",itmp);
+  if (p_cutoff == NULL)
+    error->all(FLERR,"KSpace style is incompatible with Pair style");
+  cutoff = *p_cutoff;
+
+  // if kspace is TIP4P, extract TIP4P params from pair style
+  // bond/angle are not yet init(), so insure equilibrium request is valid
+
+  qdist = 0.0;
+
+  if (tip4pflag) {
+    double *p_qdist = (double *) force->pair->extract("qdist",itmp);
+    int *p_typeO = (int *) force->pair->extract("typeO",itmp);
+    int *p_typeH = (int *) force->pair->extract("typeH",itmp);
+    int *p_typeA = (int *) force->pair->extract("typeA",itmp);
+    int *p_typeB = (int *) force->pair->extract("typeB",itmp);
+    if (!p_qdist || !p_typeO || !p_typeH || !p_typeA || !p_typeB)
+      error->all(FLERR,"KSpace style is incompatible with Pair style");
+    qdist = *p_qdist;
+    typeO = *p_typeO;
+    typeH = *p_typeH;
+    int typeA = *p_typeA;
+    int typeB = *p_typeB;
+
+    if (force->angle == NULL || force->bond == NULL)
+      error->all(FLERR,"Bond and angle potentials must be defined for TIP4P");
+    if (typeA < 1 || typeA > atom->nangletypes ||
+        force->angle->setflag[typeA] == 0)
+      error->all(FLERR,"Bad TIP4P angle type for PPPM/TIP4P");
+    if (typeB < 1 || typeB > atom->nbondtypes ||
+        force->bond->setflag[typeB] == 0)
+      error->all(FLERR,"Bad TIP4P bond type for PPPM/TIP4P");
+    double theta = force->angle->equilibrium_angle(typeA);
+    double blen = force->bond->equilibrium_distance(typeB);
+    alpha = qdist / (cos(0.5*theta) * blen);
+    if (domain->triclinic)
+      error->all(FLERR,"Cannot (yet) use PPPM with triclinic box and TIP4P");
+  }
+
+  // compute qsum & qsqsum and warn if not charge-neutral
+
+  qsum = qsqsum = 0.0;
+  for (int i = 0; i < atom->nlocal; i++) {
+    qsum += atom->q[i];
+    qsqsum += atom->q[i]*atom->q[i];
+  }
+
+  double tmp;
+  MPI_Allreduce(&qsum,&tmp,1,MPI_DOUBLE,MPI_SUM,world);
+  qsum = tmp;
+  MPI_Allreduce(&qsqsum,&tmp,1,MPI_DOUBLE,MPI_SUM,world);
+  qsqsum = tmp;
+  q2 = qsqsum * force->qqrd2e / force->dielectric;
+
+  if (qsqsum == 0.0)
+    error->all(FLERR,"Cannot use kspace solver on system with no charge");
+  if (fabs(qsum) > SMALL && me == 0) {
+    char str[128];
+    sprintf(str,"System is not charge neutral, net charge = %g",qsum);
+    error->warning(FLERR,str);
+  }
+
+  // set accuracy (force units) from accuracy_relative or accuracy_absolute
+
+  if (accuracy_absolute >= 0.0) accuracy = accuracy_absolute;
+  else accuracy = accuracy_relative * two_charge_force;
+
+  // free all arrays previously allocated
+
+  deallocate();
+  if (peratom_allocate_flag) deallocate_peratom();
+  if (group_allocate_flag) deallocate_groups();
+
+  // setup FFT grid resolution and g_ewald
+  // normally one iteration thru while loop is all that is required
+  // if grid stencil does not extend beyond neighbor proc
+  //   or overlap is allowed, then done
+  // else reduce order and try again
+
+  int (*procneigh)[2] = comm->procneigh;
+
+  CommGrid *cgtmp = NULL;
+  int iteration = 0;
+
+  while (order >= minorder) {
+    if (iteration && me == 0)
+      error->warning(FLERR,"Reducing PPPM order b/c stencil extends "
+                     "beyond nearest neighbor processor");
+
+    if (stagger_flag && !differentiation_flag) compute_gf_denom();
+    set_grid_global();
+    set_grid_local();
+    if (overlap_allowed) break;
+
+    cgtmp = new CommGrid(lmp,world,1,1,
+                         nxlo_in,nxhi_in,nylo_in,nyhi_in,nzlo_in,nzhi_in,
+                         nxlo_out,nxhi_out,nylo_out,nyhi_out,nzlo_out,nzhi_out,
+                         procneigh[0][0],procneigh[0][1],procneigh[1][0],
+                         procneigh[1][1],procneigh[2][0],procneigh[2][1]);
+    cgtmp->ghost_notify();
+    if (!cgtmp->ghost_overlap()) break;
+    delete cgtmp;
+
+    order--;
+    iteration++;
+  }
+  
+  if (order < minorder) error->all(FLERR,"PPPM order < minimum allowed order");
+  if (!overlap_allowed && cgtmp->ghost_overlap())
+    error->all(FLERR,"PPPM grid stencil extends "
+               "beyond nearest neighbor processor");
+  if (cgtmp) delete cgtmp;
+
+  // adjust g_ewald
+
+  if (!gewaldflag) adjust_gewald();
+
+  // calculate the final accuracy
+
+  double estimated_accuracy = final_accuracy();
+
+  // print stats
+
+  int ngrid_max,nfft_both_max;
+  MPI_Allreduce(&ngrid,&ngrid_max,1,MPI_INT,MPI_MAX,world);
+  MPI_Allreduce(&nfft_both,&nfft_both_max,1,MPI_INT,MPI_MAX,world);
+
+  if (me == 0) {
+
+#ifdef FFT_SINGLE
+    const char fft_prec[] = "single";
+#else
+    const char fft_prec[] = "double";
+#endif
+
+    if (screen) {
+      fprintf(screen,"  G vector (1/distance)= %g\n",g_ewald);
+      fprintf(screen,"  grid = %d %d %d\n",nx_pppm,ny_pppm,nz_pppm);
+      fprintf(screen,"  stencil order = %d\n",order);
+      fprintf(screen,"  estimated absolute RMS force accuracy = %g\n",
+              estimated_accuracy);
+      fprintf(screen,"  estimated relative force accuracy = %g\n",
+              estimated_accuracy/two_charge_force);
+      fprintf(screen,"  using %s precision FFTs\n",fft_prec);
+      fprintf(screen,"  3d grid and FFT values/proc = %d %d\n",
+              ngrid_max,nfft_both_max);
+    }
+    if (logfile) {
+      fprintf(logfile,"  G vector (1/distance) = %g\n",g_ewald);
+      fprintf(logfile,"  grid = %d %d %d\n",nx_pppm,ny_pppm,nz_pppm);
+      fprintf(logfile,"  stencil order = %d\n",order);
+      fprintf(logfile,"  estimated absolute RMS force accuracy = %g\n",
+              estimated_accuracy);
+      fprintf(logfile,"  estimated relative force accuracy = %g\n",
+              estimated_accuracy/two_charge_force);
+      fprintf(logfile,"  using %s precision FFTs\n",fft_prec);
+      fprintf(logfile,"  3d grid and FFT values/proc = %d %d\n",
+              ngrid_max,nfft_both_max);
+    }
+  }
+
+  // allocate K-space dependent memory
+  // don't invoke allocate peratom() or group(), will be allocated when needed
+
+  allocate();
+  cg->ghost_notify();
+  cg->setup();
+
+  // pre-compute Green's function denomiator expansion
+  // pre-compute 1d charge distribution coefficients
+
+  compute_gf_denom();
+  if (differentiation_flag == 1) compute_sf_precoeff();
+  compute_rho_coeff();
+}
+
+/* ----------------------------------------------------------------------
+   adjust PPPM coeffs, called initially and whenever volume has changed
+------------------------------------------------------------------------- */
+
+void PPPM::setup()
+{
+  if (triclinic) {
+    setup_triclinic();
+    return;
+  }
+
+  int i,j,k,n;
+  double *prd;
+
+  // volume-dependent factors
+  // adjust z dimension for 2d slab PPPM
+  // z dimension for 3d PPPM is zprd since slab_volfactor = 1.0
+
+  if (triclinic == 0) prd = domain->prd;
+  else prd = domain->prd_lamda;
+
+  double xprd = prd[0];
+  double yprd = prd[1];
+  double zprd = prd[2];
+  double zprd_slab = zprd*slab_volfactor;
+  volume = xprd * yprd * zprd_slab;
+
+  delxinv = nx_pppm/xprd;
+  delyinv = ny_pppm/yprd;
+  delzinv = nz_pppm/zprd_slab;
+
+  delvolinv = delxinv*delyinv*delzinv;
+
+  double unitkx = (MY_2PI/xprd);
+  double unitky = (MY_2PI/yprd);
+  double unitkz = (MY_2PI/zprd_slab);
+
+  // fkx,fky,fkz for my FFT grid pts
+
+  double per;
+
+  for (i = nxlo_fft; i <= nxhi_fft; i++) {
+    per = i - nx_pppm*(2*i/nx_pppm);
+    fkx[i] = unitkx*per;
+  }
+
+  for (i = nylo_fft; i <= nyhi_fft; i++) {
+    per = i - ny_pppm*(2*i/ny_pppm);
+    fky[i] = unitky*per;
+  }
+
+  for (i = nzlo_fft; i <= nzhi_fft; i++) {
+    per = i - nz_pppm*(2*i/nz_pppm);
+    fkz[i] = unitkz*per;
+  }
+
+  // virial coefficients
+
+  double sqk,vterm;
+
+  n = 0;
+  for (k = nzlo_fft; k <= nzhi_fft; k++) {
+    for (j = nylo_fft; j <= nyhi_fft; j++) {
+      for (i = nxlo_fft; i <= nxhi_fft; i++) {
+        sqk = fkx[i]*fkx[i] + fky[j]*fky[j] + fkz[k]*fkz[k];
+        if (sqk == 0.0) {
+          vg[n][0] = 0.0;
+          vg[n][1] = 0.0;
+          vg[n][2] = 0.0;
+          vg[n][3] = 0.0;
+          vg[n][4] = 0.0;
+          vg[n][5] = 0.0;
+        } else {
+          vterm = -2.0 * (1.0/sqk + 0.25/(g_ewald*g_ewald));
+          vg[n][0] = 1.0 + vterm*fkx[i]*fkx[i];
+          vg[n][1] = 1.0 + vterm*fky[j]*fky[j];
+          vg[n][2] = 1.0 + vterm*fkz[k]*fkz[k];
+          vg[n][3] = vterm*fkx[i]*fky[j];
+          vg[n][4] = vterm*fkx[i]*fkz[k];
+          vg[n][5] = vterm*fky[j]*fkz[k];
+        }
+        n++;
+      }
+    }
+  }
+
+  if (differentiation_flag == 1) compute_gf_ad();
+  else compute_gf_ik();
+}
+
+/* ----------------------------------------------------------------------
+   adjust PPPM coeffs, called initially and whenever volume has changed
+   for a triclinic system
+------------------------------------------------------------------------- */
+
+void PPPM::setup_triclinic()
+{
+  int i,j,k,n;
+  double *prd;
+
+  // volume-dependent factors
+  // adjust z dimension for 2d slab PPPM
+  // z dimension for 3d PPPM is zprd since slab_volfactor = 1.0
+
+  prd = domain->prd;
+
+  double xprd = prd[0];
+  double yprd = prd[1];
+  double zprd = prd[2];
+  double zprd_slab = zprd*slab_volfactor;
+  volume = xprd * yprd * zprd_slab;
+
+  // use lamda (0-1) coordinates
+
+  delxinv = nx_pppm;
+  delyinv = ny_pppm;
+  delzinv = nz_pppm;
+  delvolinv = delxinv*delyinv*delzinv/volume;
+
+  // fkx,fky,fkz for my FFT grid pts
+
+  double per_i,per_j,per_k;
+
+  n = 0;
+  for (k = nzlo_fft; k <= nzhi_fft; k++) {
+    per_k = k - nz_pppm*(2*k/nz_pppm);
+    for (j = nylo_fft; j <= nyhi_fft; j++) {
+      per_j = j - ny_pppm*(2*j/ny_pppm);
+      for (i = nxlo_fft; i <= nxhi_fft; i++) {
+        per_i = i - nx_pppm*(2*i/nx_pppm);
+
+        double unitk_lamda[3];
+        unitk_lamda[0] = 2.0*MY_PI*per_i;
+        unitk_lamda[1] = 2.0*MY_PI*per_j;
+        unitk_lamda[2] = 2.0*MY_PI*per_k;
+        x2lamdaT(&unitk_lamda[0],&unitk_lamda[0]);
+        fkx[n] = unitk_lamda[0];
+        fky[n] = unitk_lamda[1];
+        fkz[n] = unitk_lamda[2];
+        n++;
+      }
+    }
+  }
+
+  // virial coefficients
+
+  double sqk,vterm;
+
+  for (n = 0; n < nfft; n++) {
+    sqk = fkx[n]*fkx[n] + fky[n]*fky[n] + fkz[n]*fkz[n];
+    if (sqk == 0.0) {
+      vg[n][0] = 0.0;
+      vg[n][1] = 0.0;
+      vg[n][2] = 0.0;
+      vg[n][3] = 0.0;
+      vg[n][4] = 0.0;
+      vg[n][5] = 0.0;
+    } else {
+      vterm = -2.0 * (1.0/sqk + 0.25/(g_ewald*g_ewald));
+      vg[n][0] = 1.0 + vterm*fkx[n]*fkx[n];
+      vg[n][1] = 1.0 + vterm*fky[n]*fky[n];
+      vg[n][2] = 1.0 + vterm*fkz[n]*fkz[n];
+      vg[n][3] = vterm*fkx[n]*fky[n];
+      vg[n][4] = vterm*fkx[n]*fkz[n];
+      vg[n][5] = vterm*fky[n]*fkz[n];
+    }
+  }
+
+  compute_gf_ik_triclinic();
+}
+
+/* ----------------------------------------------------------------------
+   reset local grid arrays and communication stencils
+   called by fix balance b/c it changed sizes of processor sub-domains
+------------------------------------------------------------------------- */
+
+void PPPM::setup_grid()
+{
+  // free all arrays previously allocated
+
+  deallocate();
+  if (peratom_allocate_flag) deallocate_peratom();
+  if (group_allocate_flag) deallocate_groups();
+
+  // reset portion of global grid that each proc owns
+
+  set_grid_local();
+
+  // reallocate K-space dependent memory
+  // check if grid communication is now overlapping if not allowed
+  // don't invoke allocate peratom() or group(), will be allocated when needed
+
+  allocate();
+
+  cg->ghost_notify();
+  if (overlap_allowed == 0 && cg->ghost_overlap())
+    error->all(FLERR,"PPPM grid stencil extends "
+               "beyond nearest neighbor processor");
+  cg->setup();
+
+  // pre-compute Green's function denomiator expansion
+  // pre-compute 1d charge distribution coefficients
+
+  compute_gf_denom();
+  if (differentiation_flag == 1) compute_sf_precoeff();
+  compute_rho_coeff();
+
+  // pre-compute volume-dependent coeffs
+
+  setup();
+}
+
+/* ----------------------------------------------------------------------
+   compute the PPPM long-range force, energy, virial
+------------------------------------------------------------------------- */
+
+void PPPM::compute(int eflag, int vflag)
+{
+  int i,j;
+
+  // set energy/virial flags
+  // invoke allocate_peratom() if needed for first time
+
+  if (eflag || vflag) ev_setup(eflag,vflag);
+  else evflag = evflag_atom = eflag_global = vflag_global =
+         eflag_atom = vflag_atom = 0;
+
+  if (evflag_atom && !peratom_allocate_flag) {
+    allocate_peratom();
+    cg_peratom->ghost_notify();
+    cg_peratom->setup();
+  }
+
+  // convert atoms from box to lamda coords
+
+  if (triclinic == 0) boxlo = domain->boxlo;
+  else {
+    boxlo = domain->boxlo_lamda;
+    domain->x2lamda(atom->nlocal);
+  }
+
+  // extend size of per-atom arrays if necessary
+
+  if (atom->nlocal > nmax) {
+    memory->destroy(part2grid);
+    nmax = atom->nmax;
+    memory->create(part2grid,nmax,3,"pppm:part2grid");
+  }
+
+  // find grid points for all my particles
+  // map my particle charge onto my local 3d density grid
+
+  particle_map();
+  make_rho();
+
+  // all procs communicate density values from their ghost cells
+  //   to fully sum contribution in their 3d bricks
+  // remap from 3d decomposition to FFT decomposition
+
+  cg->reverse_comm(this,REVERSE_RHO);
+  brick2fft();
+
+  // compute potential gradient on my FFT grid and
+  //   portion of e_long on this proc's FFT grid
+  // return gradients (electric fields) in 3d brick decomposition
+  // also performs per-atom calculations via poisson_peratom()
+
+  poisson();
+
+  // all procs communicate E-field values
+  // to fill ghost cells surrounding their 3d bricks
+
+  if (differentiation_flag == 1) cg->forward_comm(this,FORWARD_AD);
+  else cg->forward_comm(this,FORWARD_IK);
+
+  // extra per-atom energy/virial communication
+
+  if (evflag_atom) {
+    if (differentiation_flag == 1 && vflag_atom) 
+      cg_peratom->forward_comm(this,FORWARD_AD_PERATOM);
+    else if (differentiation_flag == 0)
+      cg_peratom->forward_comm(this,FORWARD_IK_PERATOM);
+  }
+
+  // calculate the force on my particles
+
+  fieldforce();
+
+  // extra per-atom energy/virial communication
+
+  if (evflag_atom) fieldforce_peratom();
+
+  // sum global energy across procs and add in volume-dependent term
+
+  const double qscale = force->qqrd2e * scale;
+
+  if (eflag_global) {
+    double energy_all;
+    MPI_Allreduce(&energy,&energy_all,1,MPI_DOUBLE,MPI_SUM,world);
+    energy = energy_all;
+
+    energy *= 0.5*volume;
+    energy -= g_ewald*qsqsum/MY_PIS +
+      MY_PI2*qsum*qsum / (g_ewald*g_ewald*volume);
+    energy *= qscale;
+  }
+
+  // sum global virial across procs
+
+  if (vflag_global) {
+    double virial_all[6];
+    MPI_Allreduce(virial,virial_all,6,MPI_DOUBLE,MPI_SUM,world);
+    for (i = 0; i < 6; i++) virial[i] = 0.5*qscale*volume*virial_all[i];
+  }
+
+  // per-atom energy/virial
+  // energy includes self-energy correction
+  // notal accounts for TIP4P tallying eatom/vatom for ghost atoms
+
+  if (evflag_atom) {
+    double *q = atom->q;
+    int nlocal = atom->nlocal;
+    int ntotal = nlocal;
+    if (tip4pflag) ntotal += atom->nghost;
+
+    if (eflag_atom) {
+      for (i = 0; i < nlocal; i++) {
+        eatom[i] *= 0.5;
+        eatom[i] -= g_ewald*q[i]*q[i]/MY_PIS + MY_PI2*q[i]*qsum /
+          (g_ewald*g_ewald*volume);
+        eatom[i] *= qscale;
+      }
+      for (i = nlocal; i < ntotal; i++) eatom[i] *= 0.5*qscale;
+    }
+
+    if (vflag_atom) {
+      for (i = 0; i < ntotal; i++)
+        for (j = 0; j < 6; j++) vatom[i][j] *= 0.5*qscale;
+    }
+  }
+
+  // 2d slab correction
+
+  if (slabflag == 1) slabcorr();
+
+  // convert atoms back from lamda to box coords
+
+  if (triclinic) domain->lamda2x(atom->nlocal);
+}
+
+/* ----------------------------------------------------------------------
+   allocate memory that depends on # of K-vectors and order
+------------------------------------------------------------------------- */
+
+void PPPM::allocate()
+{
+  memory->create3d_offset(density_brick,nzlo_out,nzhi_out,nylo_out,nyhi_out,
+                          nxlo_out,nxhi_out,"pppm:density_brick");
+
+  memory->create(density_fft,nfft_both,"pppm:density_fft");
+  memory->create(greensfn,nfft_both,"pppm:greensfn");
+  memory->create(work1,2*nfft_both,"pppm:work1");
+  memory->create(work2,2*nfft_both,"pppm:work2");
+  memory->create(vg,nfft_both,6,"pppm:vg");
+
+  if (triclinic == 0) {
+    memory->create1d_offset(fkx,nxlo_fft,nxhi_fft,"pppm:fkx");
+    memory->create1d_offset(fky,nylo_fft,nyhi_fft,"pppm:fky");
+    memory->create1d_offset(fkz,nzlo_fft,nzhi_fft,"pppm:fkz");
+  } else {
+    memory->create(fkx,nfft_both,"pppm:fkx");
+    memory->create(fky,nfft_both,"pppm:fky");
+    memory->create(fkz,nfft_both,"pppm:fkz");
+  }
+
+  if (differentiation_flag == 1) {
+    memory->create3d_offset(u_brick,nzlo_out,nzhi_out,nylo_out,nyhi_out,
+                          nxlo_out,nxhi_out,"pppm:u_brick");
+
+    memory->create(sf_precoeff1,nfft_both,"pppm:sf_precoeff1");
+    memory->create(sf_precoeff2,nfft_both,"pppm:sf_precoeff2");
+    memory->create(sf_precoeff3,nfft_both,"pppm:sf_precoeff3");
+    memory->create(sf_precoeff4,nfft_both,"pppm:sf_precoeff4");
+    memory->create(sf_precoeff5,nfft_both,"pppm:sf_precoeff5");
+    memory->create(sf_precoeff6,nfft_both,"pppm:sf_precoeff6");
+
+  } else {
+    memory->create3d_offset(vdx_brick,nzlo_out,nzhi_out,nylo_out,nyhi_out,
+                            nxlo_out,nxhi_out,"pppm:vdx_brick");
+    memory->create3d_offset(vdy_brick,nzlo_out,nzhi_out,nylo_out,nyhi_out,
+                            nxlo_out,nxhi_out,"pppm:vdy_brick");
+    memory->create3d_offset(vdz_brick,nzlo_out,nzhi_out,nylo_out,nyhi_out,
+                            nxlo_out,nxhi_out,"pppm:vdz_brick");
+  }
+
+  // summation coeffs
+
+  if (!stagger_flag) memory->create(gf_b,order,"pppm:gf_b");
+  memory->create2d_offset(rho1d,3,-order/2,order/2,"pppm:rho1d");
+  memory->create2d_offset(drho1d,3,-order/2,order/2,"pppm:drho1d");
+  memory->create2d_offset(rho_coeff,order,(1-order)/2,order/2,"pppm:rho_coeff");
+  memory->create2d_offset(drho_coeff,order,(1-order)/2,order/2,
+                          "pppm:drho_coeff");
+
+  // create 2 FFTs and a Remap
+  // 1st FFT keeps data in FFT decompostion
+  // 2nd FFT returns data in 3d brick decomposition
+  // remap takes data from 3d brick to FFT decomposition
+
+  int tmp;
+
+  fft1 = new FFT3d(lmp,world,nx_pppm,ny_pppm,nz_pppm,
+                   nxlo_fft,nxhi_fft,nylo_fft,nyhi_fft,nzlo_fft,nzhi_fft,
+                   nxlo_fft,nxhi_fft,nylo_fft,nyhi_fft,nzlo_fft,nzhi_fft,
+                   0,0,&tmp);
+
+  fft2 = new FFT3d(lmp,world,nx_pppm,ny_pppm,nz_pppm,
+                   nxlo_fft,nxhi_fft,nylo_fft,nyhi_fft,nzlo_fft,nzhi_fft,
+                   nxlo_in,nxhi_in,nylo_in,nyhi_in,nzlo_in,nzhi_in,
+                   0,0,&tmp);
+
+  remap = new Remap(lmp,world,
+                    nxlo_in,nxhi_in,nylo_in,nyhi_in,nzlo_in,nzhi_in,
+                    nxlo_fft,nxhi_fft,nylo_fft,nyhi_fft,nzlo_fft,nzhi_fft,
+                    1,0,0,FFT_PRECISION);
+
+  // create ghost grid object for rho and electric field communication
+
+  int (*procneigh)[2] = comm->procneigh;
+
+  if (differentiation_flag == 1)
+    cg = new CommGrid(lmp,world,1,1,
+                      nxlo_in,nxhi_in,nylo_in,nyhi_in,nzlo_in,nzhi_in,
+                      nxlo_out,nxhi_out,nylo_out,nyhi_out,nzlo_out,nzhi_out,
+                      procneigh[0][0],procneigh[0][1],procneigh[1][0],
+                      procneigh[1][1],procneigh[2][0],procneigh[2][1]);
+  else
+    cg = new CommGrid(lmp,world,3,1,
+                      nxlo_in,nxhi_in,nylo_in,nyhi_in,nzlo_in,nzhi_in,
+                      nxlo_out,nxhi_out,nylo_out,nyhi_out,nzlo_out,nzhi_out,
+                      procneigh[0][0],procneigh[0][1],procneigh[1][0],
+                      procneigh[1][1],procneigh[2][0],procneigh[2][1]);
+}
+
+/* ----------------------------------------------------------------------
+   deallocate memory that depends on # of K-vectors and order
+------------------------------------------------------------------------- */
+
+void PPPM::deallocate()
+{
+  memory->destroy3d_offset(density_brick,nzlo_out,nylo_out,nxlo_out);
+
+  if (differentiation_flag == 1) {
+    memory->destroy3d_offset(u_brick,nzlo_out,nylo_out,nxlo_out);
+    memory->destroy(sf_precoeff1);
+    memory->destroy(sf_precoeff2);
+    memory->destroy(sf_precoeff3);
+    memory->destroy(sf_precoeff4);
+    memory->destroy(sf_precoeff5);
+    memory->destroy(sf_precoeff6);
+  } else {
+    memory->destroy3d_offset(vdx_brick,nzlo_out,nylo_out,nxlo_out);
+    memory->destroy3d_offset(vdy_brick,nzlo_out,nylo_out,nxlo_out);
+    memory->destroy3d_offset(vdz_brick,nzlo_out,nylo_out,nxlo_out);
+  }
+
+  memory->destroy(density_fft);
+  memory->destroy(greensfn);
+  memory->destroy(work1);
+  memory->destroy(work2);
+  memory->destroy(vg);
+
+  if (triclinic == 0) {
+    memory->destroy1d_offset(fkx,nxlo_fft);
+    memory->destroy1d_offset(fky,nylo_fft);
+    memory->destroy1d_offset(fkz,nzlo_fft);
+  } else {
+    memory->destroy(fkx);
+    memory->destroy(fky);
+    memory->destroy(fkz);
+  }
+
+  memory->destroy(gf_b);
+  if (stagger_flag) gf_b = NULL;
+  memory->destroy2d_offset(rho1d,-order/2);
+  memory->destroy2d_offset(drho1d,-order/2);
+  memory->destroy2d_offset(rho_coeff,(1-order)/2);
+  memory->destroy2d_offset(drho_coeff,(1-order)/2);
+
+  delete fft1;
+  delete fft2;
+  delete remap;
+  delete cg;
+}
+
+/* ----------------------------------------------------------------------
+   allocate per-atom memory that depends on # of K-vectors and order
+------------------------------------------------------------------------- */
+
+void PPPM::allocate_peratom()
+{
+  peratom_allocate_flag = 1;
+
+  if (differentiation_flag != 1)
+    memory->create3d_offset(u_brick,nzlo_out,nzhi_out,nylo_out,nyhi_out,
+                            nxlo_out,nxhi_out,"pppm:u_brick");
+
+  memory->create3d_offset(v0_brick,nzlo_out,nzhi_out,nylo_out,nyhi_out,
+                          nxlo_out,nxhi_out,"pppm:v0_brick");
+
+  memory->create3d_offset(v1_brick,nzlo_out,nzhi_out,nylo_out,nyhi_out,
+                          nxlo_out,nxhi_out,"pppm:v1_brick");
+  memory->create3d_offset(v2_brick,nzlo_out,nzhi_out,nylo_out,nyhi_out,
+                          nxlo_out,nxhi_out,"pppm:v2_brick");
+  memory->create3d_offset(v3_brick,nzlo_out,nzhi_out,nylo_out,nyhi_out,
+                          nxlo_out,nxhi_out,"pppm:v3_brick");
+  memory->create3d_offset(v4_brick,nzlo_out,nzhi_out,nylo_out,nyhi_out,
+                          nxlo_out,nxhi_out,"pppm:v4_brick");
+  memory->create3d_offset(v5_brick,nzlo_out,nzhi_out,nylo_out,nyhi_out,
+                          nxlo_out,nxhi_out,"pppm:v5_brick");
+
+  // create ghost grid object for rho and electric field communication
+
+  int (*procneigh)[2] = comm->procneigh;
+
+  if (differentiation_flag == 1)
+    cg_peratom =
+      new CommGrid(lmp,world,6,1,
+                   nxlo_in,nxhi_in,nylo_in,nyhi_in,nzlo_in,nzhi_in,
+                   nxlo_out,nxhi_out,nylo_out,nyhi_out,nzlo_out,nzhi_out,
+                   procneigh[0][0],procneigh[0][1],procneigh[1][0],
+                   procneigh[1][1],procneigh[2][0],procneigh[2][1]);
+  else
+    cg_peratom =
+      new CommGrid(lmp,world,7,1,
+                   nxlo_in,nxhi_in,nylo_in,nyhi_in,nzlo_in,nzhi_in,
+                   nxlo_out,nxhi_out,nylo_out,nyhi_out,nzlo_out,nzhi_out,
+                   procneigh[0][0],procneigh[0][1],procneigh[1][0],
+                   procneigh[1][1],procneigh[2][0],procneigh[2][1]);
+}
+
+/* ----------------------------------------------------------------------
+   deallocate per-atom memory that depends on # of K-vectors and order
+------------------------------------------------------------------------- */
+
+void PPPM::deallocate_peratom()
+{
+  peratom_allocate_flag = 0;
+
+  memory->destroy3d_offset(v0_brick,nzlo_out,nylo_out,nxlo_out);
+  memory->destroy3d_offset(v1_brick,nzlo_out,nylo_out,nxlo_out);
+  memory->destroy3d_offset(v2_brick,nzlo_out,nylo_out,nxlo_out);
+  memory->destroy3d_offset(v3_brick,nzlo_out,nylo_out,nxlo_out);
+  memory->destroy3d_offset(v4_brick,nzlo_out,nylo_out,nxlo_out);
+  memory->destroy3d_offset(v5_brick,nzlo_out,nylo_out,nxlo_out);
+
+  if (differentiation_flag != 1)
+    memory->destroy3d_offset(u_brick,nzlo_out,nylo_out,nxlo_out);
+
+  delete cg_peratom;
+}
+
+/* ----------------------------------------------------------------------
+   set global size of PPPM grid = nx,ny,nz_pppm
+   used for charge accumulation, FFTs, and electric field interpolation
+------------------------------------------------------------------------- */
+
+void PPPM::set_grid_global()
+{
+  // use xprd,yprd,zprd (even if triclinic, and then scale later)
+  // adjust z dimension for 2d slab PPPM
+  // 3d PPPM just uses zprd since slab_volfactor = 1.0
+
+  double xprd = domain->xprd;
+  double yprd = domain->yprd;
+  double zprd = domain->zprd;
+  double zprd_slab = zprd*slab_volfactor;
+
+  // make initial g_ewald estimate
+  // based on desired accuracy and real space cutoff
+  // fluid-occupied volume used to estimate real-space error
+  // zprd used rather than zprd_slab
+
+  double h;
+  bigint natoms = atom->natoms;
+
+  if (!gewaldflag) {
+    if (accuracy <= 0.0)
+      error->all(FLERR,"KSpace accuracy must be > 0");
+    g_ewald = accuracy*sqrt(natoms*cutoff*xprd*yprd*zprd) / (2.0*q2);
+    if (g_ewald >= 1.0) g_ewald = (1.35 - 0.15*log(accuracy))/cutoff;
+    else g_ewald = sqrt(-log(g_ewald)) / cutoff;
+  }
+
+  // set optimal nx_pppm,ny_pppm,nz_pppm based on order and accuracy
+  // nz_pppm uses extended zprd_slab instead of zprd
+  // reduce it until accuracy target is met
+
+  if (!gridflag) {
+
+    if (differentiation_flag == 1 || stagger_flag) {
+
+      h = h_x = h_y = h_z = 4.0/g_ewald;
+      int count = 0;
+      while (1) {
+
+        // set grid dimension
+        nx_pppm = static_cast (xprd/h_x);
+        ny_pppm = static_cast (yprd/h_y);
+        nz_pppm = static_cast (zprd_slab/h_z);
+
+        if (nx_pppm <= 1) nx_pppm = 2;
+        if (ny_pppm <= 1) ny_pppm = 2;
+        if (nz_pppm <= 1) nz_pppm = 2;
+
+        //set local grid dimension
+        int npey_fft,npez_fft;
+        if (nz_pppm >= nprocs) {
+          npey_fft = 1;
+          npez_fft = nprocs;
+        } else procs2grid2d(nprocs,ny_pppm,nz_pppm,&npey_fft,&npez_fft);
+
+        int me_y = me % npey_fft;
+        int me_z = me / npey_fft;
+
+        nxlo_fft = 0;
+        nxhi_fft = nx_pppm - 1;
+        nylo_fft = me_y*ny_pppm/npey_fft;
+        nyhi_fft = (me_y+1)*ny_pppm/npey_fft - 1;
+        nzlo_fft = me_z*nz_pppm/npez_fft;
+        nzhi_fft = (me_z+1)*nz_pppm/npez_fft - 1;
+
+        double df_kspace = compute_df_kspace();
+
+        count++;
+
+        // break loop if the accuracy has been reached or
+        // too many loops have been performed
+
+        if (df_kspace <= accuracy) break;
+        if (count > 500) error->all(FLERR, "Could not compute grid size");
+        h *= 0.95;
+        h_x = h_y = h_z = h;
+      }
+
+    } else {
+
+      double err;
+      h_x = h_y = h_z = 1.0/g_ewald;
+
+      nx_pppm = static_cast (xprd/h_x) + 1;
+      ny_pppm = static_cast (yprd/h_y) + 1;
+      nz_pppm = static_cast (zprd_slab/h_z) + 1;
+
+      err = estimate_ik_error(h_x,xprd,natoms);
+      while (err > accuracy) {
+        err = estimate_ik_error(h_x,xprd,natoms);
+        nx_pppm++;
+        h_x = xprd/nx_pppm;
+      }
+
+      err = estimate_ik_error(h_y,yprd,natoms);
+      while (err > accuracy) {
+        err = estimate_ik_error(h_y,yprd,natoms);
+        ny_pppm++;
+        h_y = yprd/ny_pppm;
+      }
+
+      err = estimate_ik_error(h_z,zprd_slab,natoms);
+      while (err > accuracy) {
+        err = estimate_ik_error(h_z,zprd_slab,natoms);
+        nz_pppm++;
+        h_z = zprd_slab/nz_pppm;
+      }
+    }
+
+    // scale grid for triclinic skew
+    
+    if (triclinic) {
+      double tmp[3];
+      tmp[0] = nx_pppm/xprd;
+      tmp[1] = ny_pppm/yprd;
+      tmp[2] = nz_pppm/zprd;
+      lamda2xT(&tmp[0],&tmp[0]);
+      nx_pppm = static_cast(tmp[0]) + 1;
+      ny_pppm = static_cast(tmp[1]) + 1;
+      nz_pppm = static_cast(tmp[2]) + 1;
+    }
+  }
+
+  // boost grid size until it is factorable
+
+  while (!factorable(nx_pppm)) nx_pppm++;
+  while (!factorable(ny_pppm)) ny_pppm++;
+  while (!factorable(nz_pppm)) nz_pppm++;
+
+  if (triclinic == 0) {
+    h_x = xprd/nx_pppm;
+    h_y = yprd/ny_pppm;
+    h_z = zprd_slab/nz_pppm;
+  } else {
+    double tmp[3];
+    tmp[0] = nx_pppm;
+    tmp[1] = ny_pppm;
+    tmp[2] = nz_pppm;
+    x2lamdaT(&tmp[0],&tmp[0]);
+    h_x = 1.0/tmp[0];
+    h_y = 1.0/tmp[1];
+    h_z = 1.0/tmp[2];
+  }
+
+  if (nx_pppm >= OFFSET || ny_pppm >= OFFSET || nz_pppm >= OFFSET)
+    error->all(FLERR,"PPPM grid is too large");
+}
+
+/* ----------------------------------------------------------------------
+   check if all factors of n are in list of factors
+   return 1 if yes, 0 if no
+------------------------------------------------------------------------- */
+
+int PPPM::factorable(int n)
+{
+  int i;
+
+  while (n > 1) {
+    for (i = 0; i < nfactors; i++) {
+      if (n % factors[i] == 0) {
+        n /= factors[i];
+        break;
+      }
+    }
+    if (i == nfactors) return 0;
+  }
+
+  return 1;
+}
+
+/* ----------------------------------------------------------------------
+   compute estimated kspace force error
+------------------------------------------------------------------------- */
+
+double PPPM::compute_df_kspace()
+{
+  double xprd = domain->xprd;
+  double yprd = domain->yprd;
+  double zprd = domain->zprd;
+  double zprd_slab = zprd*slab_volfactor;
+  bigint natoms = atom->natoms;
+  double df_kspace = 0.0;
+  if (differentiation_flag == 1 || stagger_flag) {
+    double qopt = compute_qopt();
+    df_kspace = sqrt(qopt/natoms)*q2/(xprd*yprd*zprd_slab);
+  } else {
+    double lprx = estimate_ik_error(h_x,xprd,natoms);
+    double lpry = estimate_ik_error(h_y,yprd,natoms);
+    double lprz = estimate_ik_error(h_z,zprd_slab,natoms);
+    df_kspace = sqrt(lprx*lprx + lpry*lpry + lprz*lprz) / sqrt(3.0);
+  }
+  return df_kspace;
+}
+
+/* ----------------------------------------------------------------------
+   compute qopt
+------------------------------------------------------------------------- */
+
+double PPPM::compute_qopt()
+{
+  double qopt = 0.0;
+  double *prd = domain->prd;
+  
+  const double xprd = prd[0];
+  const double yprd = prd[1];
+  const double zprd = prd[2];
+  const double zprd_slab = zprd*slab_volfactor;
+  volume = xprd * yprd * zprd_slab;
+
+  const double unitkx = (MY_2PI/xprd);
+  const double unitky = (MY_2PI/yprd);
+  const double unitkz = (MY_2PI/zprd_slab);
+
+  double argx,argy,argz,wx,wy,wz,sx,sy,sz,qx,qy,qz;
+  double u1, u2, sqk;
+  double sum1,sum2,sum3,sum4,dot2;
+
+  int k,l,m,nx,ny,nz;
+  const int twoorder = 2*order;
+
+  for (m = nzlo_fft; m <= nzhi_fft; m++) {
+    const int mper = m - nz_pppm*(2*m/nz_pppm);
+
+    for (l = nylo_fft; l <= nyhi_fft; l++) {
+      const int lper = l - ny_pppm*(2*l/ny_pppm);
+
+      for (k = nxlo_fft; k <= nxhi_fft; k++) {
+        const int kper = k - nx_pppm*(2*k/nx_pppm);
+
+        sqk = square(unitkx*kper) + square(unitky*lper) + square(unitkz*mper);
+
+        if (sqk != 0.0) {
+
+          sum1 = 0.0;
+          sum2 = 0.0;
+          sum3 = 0.0;
+          sum4 = 0.0;
+          for (nx = -2; nx <= 2; nx++) {
+            qx = unitkx*(kper+nx_pppm*nx);
+            sx = exp(-0.25*square(qx/g_ewald));
+            argx = 0.5*qx*xprd/nx_pppm;
+            wx = powsinxx(argx,twoorder);
+            qx *= qx;
+
+            for (ny = -2; ny <= 2; ny++) {
+              qy = unitky*(lper+ny_pppm*ny);
+              sy = exp(-0.25*square(qy/g_ewald));
+              argy = 0.5*qy*yprd/ny_pppm;
+              wy = powsinxx(argy,twoorder);
+              qy *= qy;
+
+              for (nz = -2; nz <= 2; nz++) {
+                qz = unitkz*(mper+nz_pppm*nz);
+                sz = exp(-0.25*square(qz/g_ewald));
+                argz = 0.5*qz*zprd_slab/nz_pppm;
+                wz = powsinxx(argz,twoorder);
+                qz *= qz;
+
+                dot2 = qx+qy+qz;
+                u1   = sx*sy*sz;
+                u2   = wx*wy*wz;
+                sum1 += u1*u1/dot2*MY_4PI*MY_4PI;
+                sum2 += u1 * u2 * MY_4PI;
+                sum3 += u2;
+                sum4 += dot2*u2;
+              }
+            }
+          }
+          sum2 *= sum2;
+          qopt += sum1 - sum2/(sum3*sum4);
+        }
+      }
+    }
+  }
+  double qopt_all;
+  MPI_Allreduce(&qopt,&qopt_all,1,MPI_DOUBLE,MPI_SUM,world);
+  return qopt_all;
+}
+
+/* ----------------------------------------------------------------------
+   estimate kspace force error for ik method
+------------------------------------------------------------------------- */
+
+double PPPM::estimate_ik_error(double h, double prd, bigint natoms)
+{
+  double sum = 0.0;
+  for (int m = 0; m < order; m++)
+    sum += acons[order][m] * pow(h*g_ewald,2.0*m);
+  double value = q2 * pow(h*g_ewald,(double)order) *
+    sqrt(g_ewald*prd*sqrt(MY_2PI)*sum/natoms) / (prd*prd);
+
+  return value;
+}
+
+/* ----------------------------------------------------------------------
+   adjust the g_ewald parameter to near its optimal value
+   using a Newton-Raphson solver
+------------------------------------------------------------------------- */
+
+void PPPM::adjust_gewald()
+{
+  double dx;
+
+  for (int i = 0; i < LARGE; i++) {
+    dx = newton_raphson_f() / derivf();
+    g_ewald -= dx;
+    if (fabs(newton_raphson_f()) < SMALL) return;
+  }
+
+  char str[128];
+  sprintf(str, "Could not compute g_ewald");
+  error->all(FLERR, str);
+}
+
+/* ----------------------------------------------------------------------
+ Calculate f(x) using Newton-Raphson solver
+ ------------------------------------------------------------------------- */
+
+double PPPM::newton_raphson_f()
+{
+  double xprd = domain->xprd;
+  double yprd = domain->yprd;
+  double zprd = domain->zprd;
+  bigint natoms = atom->natoms;
+
+  double df_rspace = 2.0*q2*exp(-g_ewald*g_ewald*cutoff*cutoff) /
+       sqrt(natoms*cutoff*xprd*yprd*zprd);
+
+  double df_kspace = compute_df_kspace();
+
+  return df_rspace - df_kspace;
+}
+
+/* ----------------------------------------------------------------------
+ Calculate numerical derivative f'(x) using forward difference
+ [f(x + h) - f(x)] / h
+ ------------------------------------------------------------------------- */
+
+double PPPM::derivf()
+{
+  double h = 0.000001;  //Derivative step-size
+  double df,f1,f2,g_ewald_old;
+
+  f1 = newton_raphson_f();
+  g_ewald_old = g_ewald;
+  g_ewald += h;
+  f2 = newton_raphson_f();
+  g_ewald = g_ewald_old;
+  df = (f2 - f1)/h;
+
+  return df;
+}
+
+/* ----------------------------------------------------------------------
+   Calculate the final estimate of the accuracy
+------------------------------------------------------------------------- */
+
+double PPPM::final_accuracy()
+{
+  double xprd = domain->xprd;
+  double yprd = domain->yprd;
+  double zprd = domain->zprd;
+  double zprd_slab = zprd*slab_volfactor;
+  bigint natoms = atom->natoms;
+
+  double df_kspace = compute_df_kspace();
+  double q2_over_sqrt = q2 / sqrt(natoms*cutoff*xprd*yprd*zprd);
+  double df_rspace = 2.0 * q2_over_sqrt * exp(-g_ewald*g_ewald*cutoff*cutoff);
+  double df_table = estimate_table_accuracy(q2_over_sqrt,df_rspace);
+  double estimated_accuracy = sqrt(df_kspace*df_kspace + df_rspace*df_rspace +
+   df_table*df_table);
+
+  return estimated_accuracy;
+}
+
+/* ----------------------------------------------------------------------
+   set local subset of PPPM/FFT grid that I own
+   n xyz lo/hi in = 3d brick that I own (inclusive)
+   n xyz lo/hi out = 3d brick + ghost cells in 6 directions (inclusive)
+   n xyz lo/hi fft = FFT columns that I own (all of x dim, 2d decomp in yz)
+------------------------------------------------------------------------- */
+
+void PPPM::set_grid_local()
+{
+  // global indices of PPPM grid range from 0 to N-1
+  // nlo_in,nhi_in = lower/upper limits of the 3d sub-brick of
+  //   global PPPM grid that I own without ghost cells
+  // for slab PPPM, assign z grid as if it were not extended
+
+  nxlo_in = static_cast (comm->xsplit[comm->myloc[0]] * nx_pppm);
+  nxhi_in = static_cast (comm->xsplit[comm->myloc[0]+1] * nx_pppm) - 1;
+
+  nylo_in = static_cast (comm->ysplit[comm->myloc[1]] * ny_pppm);
+  nyhi_in = static_cast (comm->ysplit[comm->myloc[1]+1] * ny_pppm) - 1;
+
+  nzlo_in = static_cast
+      (comm->zsplit[comm->myloc[2]] * nz_pppm/slab_volfactor);
+  nzhi_in = static_cast
+      (comm->zsplit[comm->myloc[2]+1] * nz_pppm/slab_volfactor) - 1;
+
+  // nlower,nupper = stencil size for mapping particles to PPPM grid
+
+  nlower = -(order-1)/2;
+  nupper = order/2;
+
+  // shift values for particle <-> grid mapping
+  // add/subtract OFFSET to avoid int(-0.75) = 0 when want it to be -1
+
+  if (order % 2) shift = OFFSET + 0.5;
+  else shift = OFFSET;
+  if (order % 2) shiftone = 0.0;
+  else shiftone = 0.5;
+
+  // nlo_out,nhi_out = lower/upper limits of the 3d sub-brick of
+  //   global PPPM grid that my particles can contribute charge to
+  // effectively nlo_in,nhi_in + ghost cells
+  // nlo,nhi = global coords of grid pt to "lower left" of smallest/largest
+  //           position a particle in my box can be at
+  // dist[3] = particle position bound = subbox + skin/2.0 + qdist
+  //   qdist = offset due to TIP4P fictitious charge
+  //   convert to triclinic if necessary
+  // nlo_out,nhi_out = nlo,nhi + stencil size for particle mapping
+  // for slab PPPM, assign z grid as if it were not extended
+
+  double *prd,*sublo,*subhi;
+
+  if (triclinic == 0) {
+    prd = domain->prd;
+    boxlo = domain->boxlo;
+    sublo = domain->sublo;
+    subhi = domain->subhi;
+  } else {
+    prd = domain->prd_lamda;
+    boxlo = domain->boxlo_lamda;
+    sublo = domain->sublo_lamda;
+    subhi = domain->subhi_lamda;
+  }
+
+  double xprd = prd[0];
+  double yprd = prd[1];
+  double zprd = prd[2];
+  double zprd_slab = zprd*slab_volfactor;
+
+  double dist[3];
+  double cuthalf = 0.5*neighbor->skin + qdist;
+  if (triclinic == 0) dist[0] = dist[1] = dist[2] = cuthalf;
+  else kspacebbox(cuthalf,&dist[0]);
+
+  int nlo,nhi;
+
+  nlo = static_cast ((sublo[0]-dist[0]-boxlo[0]) *
+                            nx_pppm/xprd + shift) - OFFSET;
+  nhi = static_cast ((subhi[0]+dist[0]-boxlo[0]) *
+                            nx_pppm/xprd + shift) - OFFSET;
+  nxlo_out = nlo + nlower;
+  nxhi_out = nhi + nupper;
+
+  nlo = static_cast ((sublo[1]-dist[1]-boxlo[1]) *
+                            ny_pppm/yprd + shift) - OFFSET;
+  nhi = static_cast ((subhi[1]+dist[1]-boxlo[1]) *
+                            ny_pppm/yprd + shift) - OFFSET;
+  nylo_out = nlo + nlower;
+  nyhi_out = nhi + nupper;
+
+  nlo = static_cast ((sublo[2]-dist[2]-boxlo[2]) *
+                            nz_pppm/zprd_slab + shift) - OFFSET;
+  nhi = static_cast ((subhi[2]+dist[2]-boxlo[2]) *
+                            nz_pppm/zprd_slab + shift) - OFFSET;
+  nzlo_out = nlo + nlower;
+  nzhi_out = nhi + nupper;
+
+  if (stagger_flag) {
+    nxhi_out++;
+    nyhi_out++;
+    nzhi_out++;
+  }
+
+  // for slab PPPM, change the grid boundary for processors at +z end
+  //   to include the empty volume between periodically repeating slabs
+  // for slab PPPM, want charge data communicated from -z proc to +z proc,
+  //   but not vice versa, also want field data communicated from +z proc to
+  //   -z proc, but not vice versa
+  // this is accomplished by nzhi_in = nzhi_out on +z end (no ghost cells)
+  // also insure no other procs use ghost cells beyond +z limit
+
+  if (slabflag) {
+    if (comm->myloc[2] == comm->procgrid[2]-1)
+      nzhi_in = nzhi_out = nz_pppm - 1;
+    nzhi_out = MIN(nzhi_out,nz_pppm-1);
+  }
+    
+  // decomposition of FFT mesh
+  // global indices range from 0 to N-1
+  // proc owns entire x-dimension, clumps of columns in y,z dimensions
+  // npey_fft,npez_fft = # of procs in y,z dims
+  // if nprocs is small enough, proc can own 1 or more entire xy planes,
+  //   else proc owns 2d sub-blocks of yz plane
+  // me_y,me_z = which proc (0-npe_fft-1) I am in y,z dimensions
+  // nlo_fft,nhi_fft = lower/upper limit of the section
+  //   of the global FFT mesh that I own
+
+  int npey_fft,npez_fft;
+  if (nz_pppm >= nprocs) {
+    npey_fft = 1;
+    npez_fft = nprocs;
+  } else procs2grid2d(nprocs,ny_pppm,nz_pppm,&npey_fft,&npez_fft);
+
+  int me_y = me % npey_fft;
+  int me_z = me / npey_fft;
+
+  nxlo_fft = 0;
+  nxhi_fft = nx_pppm - 1;
+  nylo_fft = me_y*ny_pppm/npey_fft;
+  nyhi_fft = (me_y+1)*ny_pppm/npey_fft - 1;
+  nzlo_fft = me_z*nz_pppm/npez_fft;
+  nzhi_fft = (me_z+1)*nz_pppm/npez_fft - 1;
+
+  // PPPM grid pts owned by this proc, including ghosts
+
+  ngrid = (nxhi_out-nxlo_out+1) * (nyhi_out-nylo_out+1) *
+    (nzhi_out-nzlo_out+1);
+
+  // FFT grids owned by this proc, without ghosts
+  // nfft = FFT points in FFT decomposition on this proc
+  // nfft_brick = FFT points in 3d brick-decomposition on this proc
+  // nfft_both = greater of 2 values
+
+  nfft = (nxhi_fft-nxlo_fft+1) * (nyhi_fft-nylo_fft+1) *
+    (nzhi_fft-nzlo_fft+1);
+  int nfft_brick = (nxhi_in-nxlo_in+1) * (nyhi_in-nylo_in+1) *
+    (nzhi_in-nzlo_in+1);
+  nfft_both = MAX(nfft,nfft_brick);
+}
+
+/* ----------------------------------------------------------------------
+   pre-compute Green's function denominator expansion coeffs, Gamma(2n)
+------------------------------------------------------------------------- */
+
+void PPPM::compute_gf_denom()
+{
+  int k,l,m;
+
+  for (l = 1; l < order; l++) gf_b[l] = 0.0;
+  gf_b[0] = 1.0;
+
+  for (m = 1; m < order; m++) {
+    for (l = m; l > 0; l--)
+      gf_b[l] = 4.0 * (gf_b[l]*(l-m)*(l-m-0.5)-gf_b[l-1]*(l-m-1)*(l-m-1));
+    gf_b[0] = 4.0 * (gf_b[0]*(l-m)*(l-m-0.5));
+  }
+
+  bigint ifact = 1;
+  for (k = 1; k < 2*order; k++) ifact *= k;
+  double gaminv = 1.0/ifact;
+  for (l = 0; l < order; l++) gf_b[l] *= gaminv;
+}
+
+/* ----------------------------------------------------------------------
+   pre-compute modified (Hockney-Eastwood) Coulomb Green's function
+------------------------------------------------------------------------- */
+
+void PPPM::compute_gf_ik()
+{
+  const double * const prd = domain->prd;
+
+  const double xprd = prd[0];
+  const double yprd = prd[1];
+  const double zprd = prd[2];
+  const double zprd_slab = zprd*slab_volfactor;
+  const double unitkx = (MY_2PI/xprd);
+  const double unitky = (MY_2PI/yprd);
+  const double unitkz = (MY_2PI/zprd_slab);
+
+  double snx,sny,snz;
+  double argx,argy,argz,wx,wy,wz,sx,sy,sz,qx,qy,qz;
+  double sum1,dot1,dot2;
+  double numerator,denominator;
+  double sqk;
+
+  int k,l,m,n,nx,ny,nz,kper,lper,mper;
+
+  const int nbx = static_cast ((g_ewald*xprd/(MY_PI*nx_pppm)) *
+                                    pow(-log(EPS_HOC),0.25));
+  const int nby = static_cast ((g_ewald*yprd/(MY_PI*ny_pppm)) *
+                                    pow(-log(EPS_HOC),0.25));
+  const int nbz = static_cast ((g_ewald*zprd_slab/(MY_PI*nz_pppm)) *
+                                    pow(-log(EPS_HOC),0.25));
+  const int twoorder = 2*order;
+
+  n = 0;
+  for (m = nzlo_fft; m <= nzhi_fft; m++) {
+    mper = m - nz_pppm*(2*m/nz_pppm);
+    snz = square(sin(0.5*unitkz*mper*zprd_slab/nz_pppm));
+
+    for (l = nylo_fft; l <= nyhi_fft; l++) {
+      lper = l - ny_pppm*(2*l/ny_pppm);
+      sny = square(sin(0.5*unitky*lper*yprd/ny_pppm));
+
+      for (k = nxlo_fft; k <= nxhi_fft; k++) {
+        kper = k - nx_pppm*(2*k/nx_pppm);
+        snx = square(sin(0.5*unitkx*kper*xprd/nx_pppm));
+
+        sqk = square(unitkx*kper) + square(unitky*lper) + square(unitkz*mper);
+
+        if (sqk != 0.0) {
+          numerator = 12.5663706/sqk;
+          denominator = gf_denom(snx,sny,snz);
+          sum1 = 0.0;
+
+          for (nx = -nbx; nx <= nbx; nx++) {
+            qx = unitkx*(kper+nx_pppm*nx);
+            sx = exp(-0.25*square(qx/g_ewald));
+            argx = 0.5*qx*xprd/nx_pppm;
+            wx = powsinxx(argx,twoorder);
+
+            for (ny = -nby; ny <= nby; ny++) {
+              qy = unitky*(lper+ny_pppm*ny);
+              sy = exp(-0.25*square(qy/g_ewald));
+              argy = 0.5*qy*yprd/ny_pppm;
+              wy = powsinxx(argy,twoorder);
+
+              for (nz = -nbz; nz <= nbz; nz++) {
+                qz = unitkz*(mper+nz_pppm*nz);
+                sz = exp(-0.25*square(qz/g_ewald));
+                argz = 0.5*qz*zprd_slab/nz_pppm;
+                wz = powsinxx(argz,twoorder);
+
+                dot1 = unitkx*kper*qx + unitky*lper*qy + unitkz*mper*qz;
+                dot2 = qx*qx+qy*qy+qz*qz;
+                sum1 += (dot1/dot2) * sx*sy*sz * wx*wy*wz;
+              }
+            }
+          }
+          greensfn[n++] = numerator*sum1/denominator;
+        } else greensfn[n++] = 0.0;
+      }
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   pre-compute modified (Hockney-Eastwood) Coulomb Green's function
+   for a triclinic system
+------------------------------------------------------------------------- */
+
+void PPPM::compute_gf_ik_triclinic()
+{
+  double snx,sny,snz;
+  double argx,argy,argz,wx,wy,wz,sx,sy,sz,qx,qy,qz;
+  double sum1,dot1,dot2;
+  double numerator,denominator;
+  double sqk;
+
+  int k,l,m,n,nx,ny,nz,kper,lper,mper;
+
+  double tmp[3];
+  tmp[0] = (g_ewald/(MY_PI*nx_pppm)) * pow(-log(EPS_HOC),0.25);
+  tmp[1] = (g_ewald/(MY_PI*ny_pppm)) * pow(-log(EPS_HOC),0.25);
+  tmp[2] = (g_ewald/(MY_PI*nz_pppm)) * pow(-log(EPS_HOC),0.25);
+  lamda2xT(&tmp[0],&tmp[0]);
+  const int nbx = static_cast (tmp[0]);
+  const int nby = static_cast (tmp[1]);
+  const int nbz = static_cast (tmp[2]);
+
+  const int twoorder = 2*order;
+
+  n = 0;
+  for (m = nzlo_fft; m <= nzhi_fft; m++) {
+    mper = m - nz_pppm*(2*m/nz_pppm);
+    snz = square(sin(MY_PI*mper/nz_pppm));
+
+    for (l = nylo_fft; l <= nyhi_fft; l++) {
+      lper = l - ny_pppm*(2*l/ny_pppm);
+      sny = square(sin(MY_PI*lper/ny_pppm));
+
+      for (k = nxlo_fft; k <= nxhi_fft; k++) {
+        kper = k - nx_pppm*(2*k/nx_pppm);
+        snx = square(sin(MY_PI*kper/nx_pppm));
+
+        double unitk_lamda[3];
+        unitk_lamda[0] = 2.0*MY_PI*kper;
+        unitk_lamda[1] = 2.0*MY_PI*lper;
+        unitk_lamda[2] = 2.0*MY_PI*mper;
+        x2lamdaT(&unitk_lamda[0],&unitk_lamda[0]);
+
+        sqk = square(unitk_lamda[0]) + square(unitk_lamda[1]) + square(unitk_lamda[2]);
+
+        if (sqk != 0.0) {
+          numerator = 12.5663706/sqk;
+          denominator = gf_denom(snx,sny,snz);
+          sum1 = 0.0;
+
+          for (nx = -nbx; nx <= nbx; nx++) {
+            argx = MY_PI*kper/nx_pppm + MY_PI*nx;
+            wx = powsinxx(argx,twoorder);
+
+            for (ny = -nby; ny <= nby; ny++) {
+              argy = MY_PI*lper/ny_pppm + MY_PI*ny;
+              wy = powsinxx(argy,twoorder);
+
+              for (nz = -nbz; nz <= nbz; nz++) {
+                argz = MY_PI*mper/nz_pppm + MY_PI*nz;
+                wz = powsinxx(argz,twoorder);
+
+                double b[3];
+                b[0] = 2.0*MY_PI*nx_pppm*nx;
+                b[1] = 2.0*MY_PI*ny_pppm*ny;
+                b[2] = 2.0*MY_PI*nz_pppm*nz;
+                x2lamdaT(&b[0],&b[0]);
+
+                qx = unitk_lamda[0]+b[0];
+                sx = exp(-0.25*square(qx/g_ewald));
+
+                qy = unitk_lamda[1]+b[1];
+                sy = exp(-0.25*square(qy/g_ewald));
+
+                qz = unitk_lamda[2]+b[2];
+                sz = exp(-0.25*square(qz/g_ewald));
+
+                dot1 = unitk_lamda[0]*qx + unitk_lamda[1]*qy + unitk_lamda[2]*qz;
+                dot2 = qx*qx+qy*qy+qz*qz;
+                sum1 += (dot1/dot2) * sx*sy*sz * wx*wy*wz;
+              }
+            }
+          }
+          greensfn[n++] = numerator*sum1/denominator;
+        } else greensfn[n++] = 0.0;
+      }
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   compute optimized Green's function for energy calculation
+------------------------------------------------------------------------- */
+
+void PPPM::compute_gf_ad()
+{
+  const double * const prd = domain->prd;
+
+  const double xprd = prd[0];
+  const double yprd = prd[1];
+  const double zprd = prd[2];
+  const double zprd_slab = zprd*slab_volfactor;
+  const double unitkx = (MY_2PI/xprd);
+  const double unitky = (MY_2PI/yprd);
+  const double unitkz = (MY_2PI/zprd_slab);
+
+  double snx,sny,snz,sqk;
+  double argx,argy,argz,wx,wy,wz,sx,sy,sz,qx,qy,qz;
+  double numerator,denominator;
+  int k,l,m,n,kper,lper,mper;
+
+  const int twoorder = 2*order;
+
+  for (int i = 0; i < 6; i++) sf_coeff[i] = 0.0;
+
+  n = 0;
+  for (m = nzlo_fft; m <= nzhi_fft; m++) {
+    mper = m - nz_pppm*(2*m/nz_pppm);
+    qz = unitkz*mper;
+    snz = square(sin(0.5*qz*zprd_slab/nz_pppm));
+    sz = exp(-0.25*square(qz/g_ewald));
+    argz = 0.5*qz*zprd_slab/nz_pppm;
+    wz = powsinxx(argz,twoorder);
+
+    for (l = nylo_fft; l <= nyhi_fft; l++) {
+      lper = l - ny_pppm*(2*l/ny_pppm);
+      qy = unitky*lper;
+      sny = square(sin(0.5*qy*yprd/ny_pppm));
+      sy = exp(-0.25*square(qy/g_ewald));
+      argy = 0.5*qy*yprd/ny_pppm;
+      wy = powsinxx(argy,twoorder);
+
+      for (k = nxlo_fft; k <= nxhi_fft; k++) {
+        kper = k - nx_pppm*(2*k/nx_pppm);
+        qx = unitkx*kper;
+        snx = square(sin(0.5*qx*xprd/nx_pppm));
+        sx = exp(-0.25*square(qx/g_ewald));
+        argx = 0.5*qx*xprd/nx_pppm;
+        wx = powsinxx(argx,twoorder);
+
+        sqk = qx*qx + qy*qy + qz*qz;
+
+        if (sqk != 0.0) {
+          numerator = MY_4PI/sqk;
+          denominator = gf_denom(snx,sny,snz);
+          greensfn[n] = numerator*sx*sy*sz*wx*wy*wz/denominator;
+          sf_coeff[0] += sf_precoeff1[n]*greensfn[n];
+          sf_coeff[1] += sf_precoeff2[n]*greensfn[n];
+          sf_coeff[2] += sf_precoeff3[n]*greensfn[n];
+          sf_coeff[3] += sf_precoeff4[n]*greensfn[n];
+          sf_coeff[4] += sf_precoeff5[n]*greensfn[n];
+          sf_coeff[5] += sf_precoeff6[n]*greensfn[n];
+          n++;
+        } else {
+          greensfn[n] = 0.0;
+          sf_coeff[0] += sf_precoeff1[n]*greensfn[n];
+          sf_coeff[1] += sf_precoeff2[n]*greensfn[n];
+          sf_coeff[2] += sf_precoeff3[n]*greensfn[n];
+          sf_coeff[3] += sf_precoeff4[n]*greensfn[n];
+          sf_coeff[4] += sf_precoeff5[n]*greensfn[n];
+          sf_coeff[5] += sf_precoeff6[n]*greensfn[n];
+          n++;
+        }
+      }
+    }
+  }
+
+  // compute the coefficients for the self-force correction
+
+  double prex, prey, prez;
+  prex = prey = prez = MY_PI/volume;
+  prex *= nx_pppm/xprd;
+  prey *= ny_pppm/yprd;
+  prez *= nz_pppm/zprd_slab;
+  sf_coeff[0] *= prex;
+  sf_coeff[1] *= prex*2;
+  sf_coeff[2] *= prey;
+  sf_coeff[3] *= prey*2;
+  sf_coeff[4] *= prez;
+  sf_coeff[5] *= prez*2;
+
+  // communicate values with other procs
+
+  double tmp[6];
+  MPI_Allreduce(sf_coeff,tmp,6,MPI_DOUBLE,MPI_SUM,world);
+  for (n = 0; n < 6; n++) sf_coeff[n] = tmp[n];
+}
+
+/* ----------------------------------------------------------------------
+   compute self force coefficients for ad-differentiation scheme
+------------------------------------------------------------------------- */
+
+void PPPM::compute_sf_precoeff()
+{
+  int i,k,l,m,n;
+  int nx,ny,nz,kper,lper,mper;
+  double wx0[5],wy0[5],wz0[5],wx1[5],wy1[5],wz1[5],wx2[5],wy2[5],wz2[5];
+  double qx0,qy0,qz0,qx1,qy1,qz1,qx2,qy2,qz2;
+  double u0,u1,u2,u3,u4,u5,u6;
+  double sum1,sum2,sum3,sum4,sum5,sum6;
+
+  n = 0;
+  for (m = nzlo_fft; m <= nzhi_fft; m++) {
+    mper = m - nz_pppm*(2*m/nz_pppm);
+
+    for (l = nylo_fft; l <= nyhi_fft; l++) {
+      lper = l - ny_pppm*(2*l/ny_pppm);
+
+      for (k = nxlo_fft; k <= nxhi_fft; k++) {
+        kper = k - nx_pppm*(2*k/nx_pppm);
+
+        sum1 = sum2 = sum3 = sum4 = sum5 = sum6 = 0.0;
+        for (i = 0; i < 5; i++) {
+
+          qx0 = MY_2PI*(kper+nx_pppm*(i-2));
+          qx1 = MY_2PI*(kper+nx_pppm*(i-1));
+          qx2 = MY_2PI*(kper+nx_pppm*(i  ));
+          wx0[i] = powsinxx(0.5*qx0/nx_pppm,order);
+          wx1[i] = powsinxx(0.5*qx1/nx_pppm,order);
+          wx2[i] = powsinxx(0.5*qx2/nx_pppm,order);
+
+          qy0 = MY_2PI*(lper+ny_pppm*(i-2));
+          qy1 = MY_2PI*(lper+ny_pppm*(i-1));
+          qy2 = MY_2PI*(lper+ny_pppm*(i  ));
+          wy0[i] = powsinxx(0.5*qy0/ny_pppm,order);
+          wy1[i] = powsinxx(0.5*qy1/ny_pppm,order);
+          wy2[i] = powsinxx(0.5*qy2/ny_pppm,order);
+
+          qz0 = MY_2PI*(mper+nz_pppm*(i-2));
+          qz1 = MY_2PI*(mper+nz_pppm*(i-1));
+          qz2 = MY_2PI*(mper+nz_pppm*(i  ));
+
+          wz0[i] = powsinxx(0.5*qz0/nz_pppm,order);
+          wz1[i] = powsinxx(0.5*qz1/nz_pppm,order);
+          wz2[i] = powsinxx(0.5*qz2/nz_pppm,order);
+        }
+
+        for (nx = 0; nx < 5; nx++) {
+          for (ny = 0; ny < 5; ny++) {
+            for (nz = 0; nz < 5; nz++) {
+              u0 = wx0[nx]*wy0[ny]*wz0[nz];
+              u1 = wx1[nx]*wy0[ny]*wz0[nz];
+              u2 = wx2[nx]*wy0[ny]*wz0[nz];
+              u3 = wx0[nx]*wy1[ny]*wz0[nz];
+              u4 = wx0[nx]*wy2[ny]*wz0[nz];
+              u5 = wx0[nx]*wy0[ny]*wz1[nz];
+              u6 = wx0[nx]*wy0[ny]*wz2[nz];
+
+              sum1 += u0*u1;
+              sum2 += u0*u2;
+              sum3 += u0*u3;
+              sum4 += u0*u4;
+              sum5 += u0*u5;
+              sum6 += u0*u6;
+            }
+          }
+        }
+
+        // store values
+
+        sf_precoeff1[n] = sum1;
+        sf_precoeff2[n] = sum2;
+        sf_precoeff3[n] = sum3;
+        sf_precoeff4[n] = sum4;
+        sf_precoeff5[n] = sum5;
+        sf_precoeff6[n++] = sum6;
+      }
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   find center grid pt for each of my particles
+   check that full stencil for the particle will fit in my 3d brick
+   store central grid pt indices in part2grid array
+------------------------------------------------------------------------- */
+
+void PPPM::particle_map()
+{
+  int nx,ny,nz;
+
+  double **x = atom->x;
+  int nlocal = atom->nlocal;
+
+  int flag = 0;
+  for (int i = 0; i < nlocal; i++) {
+
+    // (nx,ny,nz) = global coords of grid pt to "lower left" of charge
+    // current particle coord can be outside global and local box
+    // add/subtract OFFSET to avoid int(-0.75) = 0 when want it to be -1
+
+    nx = static_cast ((x[i][0]-boxlo[0])*delxinv+shift) - OFFSET;
+    ny = static_cast ((x[i][1]-boxlo[1])*delyinv+shift) - OFFSET;
+    nz = static_cast ((x[i][2]-boxlo[2])*delzinv+shift) - OFFSET;
+
+    part2grid[i][0] = nx;
+    part2grid[i][1] = ny;
+    part2grid[i][2] = nz;
+
+    // check that entire stencil around nx,ny,nz will fit in my 3d brick
+
+    if (nx+nlower < nxlo_out || nx+nupper > nxhi_out ||
+        ny+nlower < nylo_out || ny+nupper > nyhi_out ||
+        nz+nlower < nzlo_out || nz+nupper > nzhi_out)
+      flag = 1;
+  }
+
+  if (flag) error->one(FLERR,"Out of range atoms - cannot compute PPPM");
+}
+
+/* ----------------------------------------------------------------------
+   create discretized "density" on section of global grid due to my particles
+   density(x,y,z) = charge "density" at grid points of my 3d brick
+   (nxlo:nxhi,nylo:nyhi,nzlo:nzhi) is extent of my brick (including ghosts)
+   in global grid
+------------------------------------------------------------------------- */
+
+void PPPM::make_rho()
+{
+  int l,m,n,nx,ny,nz,mx,my,mz;
+  FFT_SCALAR dx,dy,dz,x0,y0,z0;
+
+  // clear 3d density array
+
+  memset(&(density_brick[nzlo_out][nylo_out][nxlo_out]),0,
+         ngrid*sizeof(FFT_SCALAR));
+
+  // loop over my charges, add their contribution to nearby grid points
+  // (nx,ny,nz) = global coords of grid pt to "lower left" of charge
+  // (dx,dy,dz) = distance to "lower left" grid pt
+  // (mx,my,mz) = global coords of moving stencil pt
+
+  double *q = atom->q;
+  double **x = atom->x;
+  int nlocal = atom->nlocal;
+
+  for (int i = 0; i < nlocal; i++) {
+
+    nx = part2grid[i][0];
+    ny = part2grid[i][1];
+    nz = part2grid[i][2];
+    dx = nx+shiftone - (x[i][0]-boxlo[0])*delxinv;
+    dy = ny+shiftone - (x[i][1]-boxlo[1])*delyinv;
+    dz = nz+shiftone - (x[i][2]-boxlo[2])*delzinv;
+
+    compute_rho1d(dx,dy,dz);
+
+    z0 = delvolinv * q[i];
+    for (n = nlower; n <= nupper; n++) {
+      mz = n+nz;
+      y0 = z0*rho1d[2][n];
+      for (m = nlower; m <= nupper; m++) {
+        my = m+ny;
+        x0 = y0*rho1d[1][m];
+        for (l = nlower; l <= nupper; l++) {
+          mx = l+nx;
+          density_brick[mz][my][mx] += x0*rho1d[0][l];
+        }
+      }
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   remap density from 3d brick decomposition to FFT decomposition
+------------------------------------------------------------------------- */
+
+void PPPM::brick2fft()
+{
+  int n,ix,iy,iz;
+
+  // copy grabs inner portion of density from 3d brick
+  // remap could be done as pre-stage of FFT,
+  //   but this works optimally on only double values, not complex values
+
+  n = 0;
+  for (iz = nzlo_in; iz <= nzhi_in; iz++)
+    for (iy = nylo_in; iy <= nyhi_in; iy++)
+      for (ix = nxlo_in; ix <= nxhi_in; ix++)
+        density_fft[n++] = density_brick[iz][iy][ix];
+
+  remap->perform(density_fft,density_fft,work1);
+}
+
+/* ----------------------------------------------------------------------
+   FFT-based Poisson solver
+------------------------------------------------------------------------- */
+
+void PPPM::poisson()
+{
+  if (differentiation_flag == 1) poisson_ad();
+  else poisson_ik();
+}
+
+/* ----------------------------------------------------------------------
+   FFT-based Poisson solver for ik
+------------------------------------------------------------------------- */
+
+void PPPM::poisson_ik()
+{
+  int i,j,k,n;
+  double eng;
+
+  // transform charge density (r -> k)
+
+  n = 0;
+  for (i = 0; i < nfft; i++) {
+    work1[n++] = density_fft[i];
+    work1[n++] = ZEROF;
+  }
+
+  fft1->compute(work1,work1,1);
+
+  // global energy and virial contribution
+
+  double scaleinv = 1.0/(nx_pppm*ny_pppm*nz_pppm);
+  double s2 = scaleinv*scaleinv;
+
+  if (eflag_global || vflag_global) {
+    if (vflag_global) {
+      n = 0;
+      for (i = 0; i < nfft; i++) {
+        eng = s2 * greensfn[i] * (work1[n]*work1[n] + work1[n+1]*work1[n+1]);
+        for (j = 0; j < 6; j++) virial[j] += eng*vg[i][j];
+        if (eflag_global) energy += eng;
+        n += 2;
+      }
+    } else {
+      n = 0;
+      for (i = 0; i < nfft; i++) {
+        energy +=
+          s2 * greensfn[i] * (work1[n]*work1[n] + work1[n+1]*work1[n+1]);
+        n += 2;
+      }
+    }
+  }
+
+  // scale by 1/total-grid-pts to get rho(k)
+  // multiply by Green's function to get V(k)
+
+  n = 0;
+  for (i = 0; i < nfft; i++) {
+    work1[n++] *= scaleinv * greensfn[i];
+    work1[n++] *= scaleinv * greensfn[i];
+  }
+
+  // extra FFTs for per-atom energy/virial
+
+  if (evflag_atom) poisson_peratom();
+
+  // triclinic system
+
+  if (triclinic) {
+    poisson_ik_triclinic();
+    return;
+  }
+
+  // compute gradients of V(r) in each of 3 dims by transformimg -ik*V(k)
+  // FFT leaves data in 3d brick decomposition
+  // copy it into inner portion of vdx,vdy,vdz arrays
+
+  // x direction gradient
+
+  n = 0;
+  for (k = nzlo_fft; k <= nzhi_fft; k++)
+    for (j = nylo_fft; j <= nyhi_fft; j++)
+      for (i = nxlo_fft; i <= nxhi_fft; i++) {
+        work2[n] = fkx[i]*work1[n+1];
+        work2[n+1] = -fkx[i]*work1[n];
+        n += 2;
+      }
+
+  fft2->compute(work2,work2,-1);
+
+  n = 0;
+  for (k = nzlo_in; k <= nzhi_in; k++)
+    for (j = nylo_in; j <= nyhi_in; j++)
+      for (i = nxlo_in; i <= nxhi_in; i++) {
+        vdx_brick[k][j][i] = work2[n];
+        n += 2;
+      }
+
+  // y direction gradient
+
+  n = 0;
+  for (k = nzlo_fft; k <= nzhi_fft; k++)
+    for (j = nylo_fft; j <= nyhi_fft; j++)
+      for (i = nxlo_fft; i <= nxhi_fft; i++) {
+        work2[n] = fky[j]*work1[n+1];
+        work2[n+1] = -fky[j]*work1[n];
+        n += 2;
+      }
+
+  fft2->compute(work2,work2,-1);
+
+  n = 0;
+  for (k = nzlo_in; k <= nzhi_in; k++)
+    for (j = nylo_in; j <= nyhi_in; j++)
+      for (i = nxlo_in; i <= nxhi_in; i++) {
+        vdy_brick[k][j][i] = work2[n];
+        n += 2;
+      }
+
+  // z direction gradient
+
+  n = 0;
+  for (k = nzlo_fft; k <= nzhi_fft; k++)
+    for (j = nylo_fft; j <= nyhi_fft; j++)
+      for (i = nxlo_fft; i <= nxhi_fft; i++) {
+        work2[n] = fkz[k]*work1[n+1];
+        work2[n+1] = -fkz[k]*work1[n];
+        n += 2;
+      }
+
+  fft2->compute(work2,work2,-1);
+
+  n = 0;
+  for (k = nzlo_in; k <= nzhi_in; k++)
+    for (j = nylo_in; j <= nyhi_in; j++)
+      for (i = nxlo_in; i <= nxhi_in; i++) {
+        vdz_brick[k][j][i] = work2[n];
+        n += 2;
+      }
+}
+
+/* ----------------------------------------------------------------------
+   FFT-based Poisson solver for ik for a triclinic system
+------------------------------------------------------------------------- */
+
+void PPPM::poisson_ik_triclinic()
+{
+  int i,j,k,n;
+
+  // compute gradients of V(r) in each of 3 dims by transformimg -ik*V(k)
+  // FFT leaves data in 3d brick decomposition
+  // copy it into inner portion of vdx,vdy,vdz arrays
+
+  // x direction gradient
+
+  n = 0;
+  for (i = 0; i < nfft; i++) {
+    work2[n] = fkx[i]*work1[n+1];
+    work2[n+1] = -fkx[i]*work1[n];
+    n += 2;
+  }
+
+  fft2->compute(work2,work2,-1);
+
+  n = 0;
+  for (k = nzlo_in; k <= nzhi_in; k++)
+    for (j = nylo_in; j <= nyhi_in; j++)
+      for (i = nxlo_in; i <= nxhi_in; i++) {
+        vdx_brick[k][j][i] = work2[n];
+        n += 2;
+      }
+
+  // y direction gradient
+
+  n = 0;
+  for (i = 0; i < nfft; i++) {
+    work2[n] = fky[i]*work1[n+1];
+    work2[n+1] = -fky[i]*work1[n];
+    n += 2;
+  }
+
+  fft2->compute(work2,work2,-1);
+
+  n = 0;
+  for (k = nzlo_in; k <= nzhi_in; k++)
+    for (j = nylo_in; j <= nyhi_in; j++)
+      for (i = nxlo_in; i <= nxhi_in; i++) {
+        vdy_brick[k][j][i] = work2[n];
+        n += 2;
+      }
+
+  // z direction gradient
+
+  n = 0;
+  for (i = 0; i < nfft; i++) {
+    work2[n] = fkz[i]*work1[n+1];
+    work2[n+1] = -fkz[i]*work1[n];
+    n += 2;
+  }
+
+  fft2->compute(work2,work2,-1);
+
+  n = 0;
+  for (k = nzlo_in; k <= nzhi_in; k++)
+    for (j = nylo_in; j <= nyhi_in; j++)
+      for (i = nxlo_in; i <= nxhi_in; i++) {
+        vdz_brick[k][j][i] = work2[n];
+        n += 2;
+      }
+}
+
+/* ----------------------------------------------------------------------
+   FFT-based Poisson solver for ad
+------------------------------------------------------------------------- */
+
+void PPPM::poisson_ad()
+{
+  int i,j,k,n;
+  double eng;
+
+  // transform charge density (r -> k)
+
+  n = 0;
+  for (i = 0; i < nfft; i++) {
+    work1[n++] = density_fft[i];
+    work1[n++] = ZEROF;
+  }
+
+  fft1->compute(work1,work1,1);
+
+  // global energy and virial contribution
+
+  double scaleinv = 1.0/(nx_pppm*ny_pppm*nz_pppm);
+  double s2 = scaleinv*scaleinv;
+
+  if (eflag_global || vflag_global) {
+    if (vflag_global) {
+      n = 0;
+      for (i = 0; i < nfft; i++) {
+        eng = s2 * greensfn[i] * (work1[n]*work1[n] + work1[n+1]*work1[n+1]);
+        for (j = 0; j < 6; j++) virial[j] += eng*vg[i][j];
+        if (eflag_global) energy += eng;
+        n += 2;
+      }
+    } else {
+      n = 0;
+      for (i = 0; i < nfft; i++) {
+        energy +=
+          s2 * greensfn[i] * (work1[n]*work1[n] + work1[n+1]*work1[n+1]);
+        n += 2;
+      }
+    }
+  }
+
+  // scale by 1/total-grid-pts to get rho(k)
+  // multiply by Green's function to get V(k)
+
+  n = 0;
+  for (i = 0; i < nfft; i++) {
+    work1[n++] *= scaleinv * greensfn[i];
+    work1[n++] *= scaleinv * greensfn[i];
+  }
+
+  // extra FFTs for per-atom energy/virial
+
+  if (vflag_atom) poisson_peratom();
+
+  n = 0;
+  for (i = 0; i < nfft; i++) {
+    work2[n] = work1[n];
+    work2[n+1] = work1[n+1];
+    n += 2;
+  }
+
+  fft2->compute(work2,work2,-1);
+
+  n = 0;
+  for (k = nzlo_in; k <= nzhi_in; k++)
+    for (j = nylo_in; j <= nyhi_in; j++)
+      for (i = nxlo_in; i <= nxhi_in; i++) {
+        u_brick[k][j][i] = work2[n];
+        n += 2;
+      }
+}
+
+/* ----------------------------------------------------------------------
+   FFT-based Poisson solver for per-atom energy/virial
+------------------------------------------------------------------------- */
+
+void PPPM::poisson_peratom()
+{
+  int i,j,k,n;
+
+  // energy
+
+  if (eflag_atom && differentiation_flag != 1) {
+    n = 0;
+    for (i = 0; i < nfft; i++) {
+      work2[n] = work1[n];
+      work2[n+1] = work1[n+1];
+      n += 2;
+    }
+
+    fft2->compute(work2,work2,-1);
+
+    n = 0;
+    for (k = nzlo_in; k <= nzhi_in; k++)
+      for (j = nylo_in; j <= nyhi_in; j++)
+        for (i = nxlo_in; i <= nxhi_in; i++) {
+          u_brick[k][j][i] = work2[n];
+          n += 2;
+        }
+  }
+
+  // 6 components of virial in v0 thru v5
+
+  if (!vflag_atom) return;
+
+  n = 0;
+  for (i = 0; i < nfft; i++) {
+    work2[n] = work1[n]*vg[i][0];
+    work2[n+1] = work1[n+1]*vg[i][0];
+    n += 2;
+  }
+
+  fft2->compute(work2,work2,-1);
+
+  n = 0;
+  for (k = nzlo_in; k <= nzhi_in; k++)
+    for (j = nylo_in; j <= nyhi_in; j++)
+      for (i = nxlo_in; i <= nxhi_in; i++) {
+        v0_brick[k][j][i] = work2[n];
+        n += 2;
+      }
+
+  n = 0;
+  for (i = 0; i < nfft; i++) {
+    work2[n] = work1[n]*vg[i][1];
+    work2[n+1] = work1[n+1]*vg[i][1];
+    n += 2;
+  }
+
+  fft2->compute(work2,work2,-1);
+
+  n = 0;
+  for (k = nzlo_in; k <= nzhi_in; k++)
+    for (j = nylo_in; j <= nyhi_in; j++)
+      for (i = nxlo_in; i <= nxhi_in; i++) {
+        v1_brick[k][j][i] = work2[n];
+        n += 2;
+      }
+
+  n = 0;
+  for (i = 0; i < nfft; i++) {
+    work2[n] = work1[n]*vg[i][2];
+    work2[n+1] = work1[n+1]*vg[i][2];
+    n += 2;
+  }
+
+  fft2->compute(work2,work2,-1);
+
+  n = 0;
+  for (k = nzlo_in; k <= nzhi_in; k++)
+    for (j = nylo_in; j <= nyhi_in; j++)
+      for (i = nxlo_in; i <= nxhi_in; i++) {
+        v2_brick[k][j][i] = work2[n];
+        n += 2;
+      }
+
+  n = 0;
+  for (i = 0; i < nfft; i++) {
+    work2[n] = work1[n]*vg[i][3];
+    work2[n+1] = work1[n+1]*vg[i][3];
+    n += 2;
+  }
+
+  fft2->compute(work2,work2,-1);
+
+  n = 0;
+  for (k = nzlo_in; k <= nzhi_in; k++)
+    for (j = nylo_in; j <= nyhi_in; j++)
+      for (i = nxlo_in; i <= nxhi_in; i++) {
+        v3_brick[k][j][i] = work2[n];
+        n += 2;
+      }
+
+  n = 0;
+  for (i = 0; i < nfft; i++) {
+    work2[n] = work1[n]*vg[i][4];
+    work2[n+1] = work1[n+1]*vg[i][4];
+    n += 2;
+  }
+
+  fft2->compute(work2,work2,-1);
+
+  n = 0;
+  for (k = nzlo_in; k <= nzhi_in; k++)
+    for (j = nylo_in; j <= nyhi_in; j++)
+      for (i = nxlo_in; i <= nxhi_in; i++) {
+        v4_brick[k][j][i] = work2[n];
+        n += 2;
+      }
+
+  n = 0;
+  for (i = 0; i < nfft; i++) {
+    work2[n] = work1[n]*vg[i][5];
+    work2[n+1] = work1[n+1]*vg[i][5];
+    n += 2;
+  }
+
+  fft2->compute(work2,work2,-1);
+
+  n = 0;
+  for (k = nzlo_in; k <= nzhi_in; k++)
+    for (j = nylo_in; j <= nyhi_in; j++)
+      for (i = nxlo_in; i <= nxhi_in; i++) {
+        v5_brick[k][j][i] = work2[n];
+        n += 2;
+      }
+}
+
+/* ----------------------------------------------------------------------
+   interpolate from grid to get electric field & force on my particles
+------------------------------------------------------------------------- */
+
+void PPPM::fieldforce()
+{
+  if (differentiation_flag == 1) fieldforce_ad();
+  else fieldforce_ik();
+}
+
+/* ----------------------------------------------------------------------
+   interpolate from grid to get electric field & force on my particles for ik
+------------------------------------------------------------------------- */
+
+void PPPM::fieldforce_ik()
+{
+  int i,l,m,n,nx,ny,nz,mx,my,mz;
+  FFT_SCALAR dx,dy,dz,x0,y0,z0;
+  FFT_SCALAR ekx,eky,ekz;
+
+  // loop over my charges, interpolate electric field from nearby grid points
+  // (nx,ny,nz) = global coords of grid pt to "lower left" of charge
+  // (dx,dy,dz) = distance to "lower left" grid pt
+  // (mx,my,mz) = global coords of moving stencil pt
+  // ek = 3 components of E-field on particle
+
+  double *q = atom->q;
+  double **x = atom->x;
+  double **f = atom->f;
+
+  int nlocal = atom->nlocal;
+
+  for (i = 0; i < nlocal; i++) {
+    nx = part2grid[i][0];
+    ny = part2grid[i][1];
+    nz = part2grid[i][2];
+    dx = nx+shiftone - (x[i][0]-boxlo[0])*delxinv;
+    dy = ny+shiftone - (x[i][1]-boxlo[1])*delyinv;
+    dz = nz+shiftone - (x[i][2]-boxlo[2])*delzinv;
+
+    compute_rho1d(dx,dy,dz);
+
+    ekx = eky = ekz = ZEROF;
+    for (n = nlower; n <= nupper; n++) {
+      mz = n+nz;
+      z0 = rho1d[2][n];
+      for (m = nlower; m <= nupper; m++) {
+        my = m+ny;
+        y0 = z0*rho1d[1][m];
+        for (l = nlower; l <= nupper; l++) {
+          mx = l+nx;
+          x0 = y0*rho1d[0][l];
+          ekx -= x0*vdx_brick[mz][my][mx];
+          eky -= x0*vdy_brick[mz][my][mx];
+          ekz -= x0*vdz_brick[mz][my][mx];
+        }
+      }
+    }
+
+    // convert E-field to force
+
+    const double qfactor = force->qqrd2e * scale * q[i];
+    f[i][0] += qfactor*ekx;
+    f[i][1] += qfactor*eky;
+    if (slabflag != 2) f[i][2] += qfactor*ekz;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   interpolate from grid to get electric field & force on my particles for ad
+------------------------------------------------------------------------- */
+
+void PPPM::fieldforce_ad()
+{
+  int i,l,m,n,nx,ny,nz,mx,my,mz;
+  FFT_SCALAR dx,dy,dz;
+  FFT_SCALAR ekx,eky,ekz;
+  double s1,s2,s3;
+  double sf = 0.0;
+  double *prd;
+
+  prd = domain->prd;
+  double xprd = prd[0];
+  double yprd = prd[1];
+  double zprd = prd[2];
+
+  double hx_inv = nx_pppm/xprd;
+  double hy_inv = ny_pppm/yprd;
+  double hz_inv = nz_pppm/zprd;
+
+  // loop over my charges, interpolate electric field from nearby grid points
+  // (nx,ny,nz) = global coords of grid pt to "lower left" of charge
+  // (dx,dy,dz) = distance to "lower left" grid pt
+  // (mx,my,mz) = global coords of moving stencil pt
+  // ek = 3 components of E-field on particle
+
+  double *q = atom->q;
+  double **x = atom->x;
+  double **f = atom->f;
+
+  int nlocal = atom->nlocal;
+
+  for (i = 0; i < nlocal; i++) {
+    nx = part2grid[i][0];
+    ny = part2grid[i][1];
+    nz = part2grid[i][2];
+    dx = nx+shiftone - (x[i][0]-boxlo[0])*delxinv;
+    dy = ny+shiftone - (x[i][1]-boxlo[1])*delyinv;
+    dz = nz+shiftone - (x[i][2]-boxlo[2])*delzinv;
+
+    compute_rho1d(dx,dy,dz);
+    compute_drho1d(dx,dy,dz);
+
+    ekx = eky = ekz = ZEROF;
+    for (n = nlower; n <= nupper; n++) {
+      mz = n+nz;
+      for (m = nlower; m <= nupper; m++) {
+        my = m+ny;
+        for (l = nlower; l <= nupper; l++) {
+          mx = l+nx;
+          ekx += drho1d[0][l]*rho1d[1][m]*rho1d[2][n]*u_brick[mz][my][mx];
+          eky += rho1d[0][l]*drho1d[1][m]*rho1d[2][n]*u_brick[mz][my][mx];
+          ekz += rho1d[0][l]*rho1d[1][m]*drho1d[2][n]*u_brick[mz][my][mx];
+        }
+      }
+    }
+    ekx *= hx_inv;
+    eky *= hy_inv;
+    ekz *= hz_inv;
+
+    // convert E-field to force and substract self forces
+
+    const double qfactor = force->qqrd2e * scale;
+
+    s1 = x[i][0]*hx_inv;
+    s2 = x[i][1]*hy_inv;
+    s3 = x[i][2]*hz_inv;
+    sf = sf_coeff[0]*sin(2*MY_PI*s1);
+    sf += sf_coeff[1]*sin(4*MY_PI*s1);
+    sf *= 2*q[i]*q[i];
+    f[i][0] += qfactor*(ekx*q[i] - sf);
+
+    sf = sf_coeff[2]*sin(2*MY_PI*s2);
+    sf += sf_coeff[3]*sin(4*MY_PI*s2);
+    sf *= 2*q[i]*q[i];
+    f[i][1] += qfactor*(eky*q[i] - sf);
+
+
+    sf = sf_coeff[4]*sin(2*MY_PI*s3);
+    sf += sf_coeff[5]*sin(4*MY_PI*s3);
+    sf *= 2*q[i]*q[i];
+    if (slabflag != 2) f[i][2] += qfactor*(ekz*q[i] - sf);
+  }
+}
+
+/* ----------------------------------------------------------------------
+   interpolate from grid to get per-atom energy/virial
+------------------------------------------------------------------------- */
+
+void PPPM::fieldforce_peratom()
+{
+  int i,l,m,n,nx,ny,nz,mx,my,mz;
+  FFT_SCALAR dx,dy,dz,x0,y0,z0;
+  FFT_SCALAR u,v0,v1,v2,v3,v4,v5;
+
+  // loop over my charges, interpolate from nearby grid points
+  // (nx,ny,nz) = global coords of grid pt to "lower left" of charge
+  // (dx,dy,dz) = distance to "lower left" grid pt
+  // (mx,my,mz) = global coords of moving stencil pt
+
+  double *q = atom->q;
+  double **x = atom->x;
+
+  int nlocal = atom->nlocal;
+
+  for (i = 0; i < nlocal; i++) {
+    nx = part2grid[i][0];
+    ny = part2grid[i][1];
+    nz = part2grid[i][2];
+    dx = nx+shiftone - (x[i][0]-boxlo[0])*delxinv;
+    dy = ny+shiftone - (x[i][1]-boxlo[1])*delyinv;
+    dz = nz+shiftone - (x[i][2]-boxlo[2])*delzinv;
+
+    compute_rho1d(dx,dy,dz);
+
+    u = v0 = v1 = v2 = v3 = v4 = v5 = ZEROF;
+    for (n = nlower; n <= nupper; n++) {
+      mz = n+nz;
+      z0 = rho1d[2][n];
+      for (m = nlower; m <= nupper; m++) {
+        my = m+ny;
+        y0 = z0*rho1d[1][m];
+        for (l = nlower; l <= nupper; l++) {
+          mx = l+nx;
+          x0 = y0*rho1d[0][l];
+          if (eflag_atom) u += x0*u_brick[mz][my][mx];
+          if (vflag_atom) {
+            v0 += x0*v0_brick[mz][my][mx];
+            v1 += x0*v1_brick[mz][my][mx];
+            v2 += x0*v2_brick[mz][my][mx];
+            v3 += x0*v3_brick[mz][my][mx];
+            v4 += x0*v4_brick[mz][my][mx];
+            v5 += x0*v5_brick[mz][my][mx];
+          }
+        }
+      }
+    }
+
+    if (eflag_atom) eatom[i] += q[i]*u;
+    if (vflag_atom) {
+      vatom[i][0] += q[i]*v0;
+      vatom[i][1] += q[i]*v1;
+      vatom[i][2] += q[i]*v2;
+      vatom[i][3] += q[i]*v3;
+      vatom[i][4] += q[i]*v4;
+      vatom[i][5] += q[i]*v5;
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   pack own values to buf to send to another proc
+------------------------------------------------------------------------- */
+
+void PPPM::pack_forward(int flag, FFT_SCALAR *buf, int nlist, int *list)
+{
+  int n = 0;
+
+  if (flag == FORWARD_IK) {
+    FFT_SCALAR *xsrc = &vdx_brick[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *ysrc = &vdy_brick[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *zsrc = &vdz_brick[nzlo_out][nylo_out][nxlo_out];
+    for (int i = 0; i < nlist; i++) {
+      buf[n++] = xsrc[list[i]];
+      buf[n++] = ysrc[list[i]];
+      buf[n++] = zsrc[list[i]];
+    }
+  } else if (flag == FORWARD_AD) {
+    FFT_SCALAR *src = &u_brick[nzlo_out][nylo_out][nxlo_out];
+    for (int i = 0; i < nlist; i++)
+      buf[i] = src[list[i]];
+  } else if (flag == FORWARD_IK_PERATOM) {
+    FFT_SCALAR *esrc = &u_brick[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v0src = &v0_brick[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v1src = &v1_brick[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v2src = &v2_brick[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v3src = &v3_brick[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v4src = &v4_brick[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v5src = &v5_brick[nzlo_out][nylo_out][nxlo_out];
+    for (int i = 0; i < nlist; i++) {
+      if (eflag_atom) buf[n++] = esrc[list[i]];
+      if (vflag_atom) {
+        buf[n++] = v0src[list[i]];
+        buf[n++] = v1src[list[i]];
+        buf[n++] = v2src[list[i]];
+        buf[n++] = v3src[list[i]];
+        buf[n++] = v4src[list[i]];
+        buf[n++] = v5src[list[i]];
+      }
+    }
+  } else if (flag == FORWARD_AD_PERATOM) {
+    FFT_SCALAR *v0src = &v0_brick[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v1src = &v1_brick[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v2src = &v2_brick[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v3src = &v3_brick[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v4src = &v4_brick[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v5src = &v5_brick[nzlo_out][nylo_out][nxlo_out];
+    for (int i = 0; i < nlist; i++) {
+      buf[n++] = v0src[list[i]];
+      buf[n++] = v1src[list[i]];
+      buf[n++] = v2src[list[i]];
+      buf[n++] = v3src[list[i]];
+      buf[n++] = v4src[list[i]];
+      buf[n++] = v5src[list[i]];
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   unpack another proc's own values from buf and set own ghost values
+------------------------------------------------------------------------- */
+
+void PPPM::unpack_forward(int flag, FFT_SCALAR *buf, int nlist, int *list)
+{
+  int n = 0;
+
+  if (flag == FORWARD_IK) {
+    FFT_SCALAR *xdest = &vdx_brick[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *ydest = &vdy_brick[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *zdest = &vdz_brick[nzlo_out][nylo_out][nxlo_out];
+    for (int i = 0; i < nlist; i++) {
+      xdest[list[i]] = buf[n++];
+      ydest[list[i]] = buf[n++];
+      zdest[list[i]] = buf[n++];
+    }
+  } else if (flag == FORWARD_AD) {
+    FFT_SCALAR *dest = &u_brick[nzlo_out][nylo_out][nxlo_out];
+    for (int i = 0; i < nlist; i++)
+      dest[list[i]] = buf[i];
+  } else if (flag == FORWARD_IK_PERATOM) {
+    FFT_SCALAR *esrc = &u_brick[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v0src = &v0_brick[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v1src = &v1_brick[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v2src = &v2_brick[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v3src = &v3_brick[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v4src = &v4_brick[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v5src = &v5_brick[nzlo_out][nylo_out][nxlo_out];
+    for (int i = 0; i < nlist; i++) {
+      if (eflag_atom) esrc[list[i]] = buf[n++];
+      if (vflag_atom) {
+        v0src[list[i]] = buf[n++];
+        v1src[list[i]] = buf[n++];
+        v2src[list[i]] = buf[n++];
+        v3src[list[i]] = buf[n++];
+        v4src[list[i]] = buf[n++];
+        v5src[list[i]] = buf[n++];
+      }
+    }
+  } else if (flag == FORWARD_AD_PERATOM) {
+    FFT_SCALAR *v0src = &v0_brick[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v1src = &v1_brick[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v2src = &v2_brick[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v3src = &v3_brick[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v4src = &v4_brick[nzlo_out][nylo_out][nxlo_out];
+    FFT_SCALAR *v5src = &v5_brick[nzlo_out][nylo_out][nxlo_out];
+    for (int i = 0; i < nlist; i++) {
+      v0src[list[i]] = buf[n++];
+      v1src[list[i]] = buf[n++];
+      v2src[list[i]] = buf[n++];
+      v3src[list[i]] = buf[n++];
+      v4src[list[i]] = buf[n++];
+      v5src[list[i]] = buf[n++];
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   pack ghost values into buf to send to another proc
+------------------------------------------------------------------------- */
+
+void PPPM::pack_reverse(int flag, FFT_SCALAR *buf, int nlist, int *list)
+{
+  if (flag == REVERSE_RHO) {
+    FFT_SCALAR *src = &density_brick[nzlo_out][nylo_out][nxlo_out];
+    for (int i = 0; i < nlist; i++)
+      buf[i] = src[list[i]];
+  }
+}
+
+/* ----------------------------------------------------------------------
+   unpack another proc's ghost values from buf and add to own values
+------------------------------------------------------------------------- */
+
+void PPPM::unpack_reverse(int flag, FFT_SCALAR *buf, int nlist, int *list)
+{
+  if (flag == REVERSE_RHO) {
+    FFT_SCALAR *dest = &density_brick[nzlo_out][nylo_out][nxlo_out];
+    for (int i = 0; i < nlist; i++)
+      dest[list[i]] += buf[i];
+  } 
+}
+
+/* ----------------------------------------------------------------------
+   map nprocs to NX by NY grid as PX by PY procs - return optimal px,py
+------------------------------------------------------------------------- */
+
+void PPPM::procs2grid2d(int nprocs, int nx, int ny, int *px, int *py)
+{
+  // loop thru all possible factorizations of nprocs
+  // surf = surface area of largest proc sub-domain
+  // innermost if test minimizes surface area and surface/volume ratio
+
+  int bestsurf = 2 * (nx + ny);
+  int bestboxx = 0;
+  int bestboxy = 0;
+
+  int boxx,boxy,surf,ipx,ipy;
+
+  ipx = 1;
+  while (ipx <= nprocs) {
+    if (nprocs % ipx == 0) {
+      ipy = nprocs/ipx;
+      boxx = nx/ipx;
+      if (nx % ipx) boxx++;
+      boxy = ny/ipy;
+      if (ny % ipy) boxy++;
+      surf = boxx + boxy;
+      if (surf < bestsurf ||
+          (surf == bestsurf && boxx*boxy > bestboxx*bestboxy)) {
+        bestsurf = surf;
+        bestboxx = boxx;
+        bestboxy = boxy;
+        *px = ipx;
+        *py = ipy;
+      }
+    }
+    ipx++;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   charge assignment into rho1d
+   dx,dy,dz = distance of particle from "lower left" grid point
+------------------------------------------------------------------------- */
+
+void PPPM::compute_rho1d(const FFT_SCALAR &dx, const FFT_SCALAR &dy,
+                         const FFT_SCALAR &dz)
+{
+  int k,l;
+  FFT_SCALAR r1,r2,r3;
+
+  for (k = (1-order)/2; k <= order/2; k++) {
+    r1 = r2 = r3 = ZEROF;
+
+    for (l = order-1; l >= 0; l--) {
+      r1 = rho_coeff[l][k] + r1*dx;
+      r2 = rho_coeff[l][k] + r2*dy;
+      r3 = rho_coeff[l][k] + r3*dz;
+    }
+    rho1d[0][k] = r1;
+    rho1d[1][k] = r2;
+    rho1d[2][k] = r3;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   charge assignment into drho1d
+   dx,dy,dz = distance of particle from "lower left" grid point
+------------------------------------------------------------------------- */
+
+void PPPM::compute_drho1d(const FFT_SCALAR &dx, const FFT_SCALAR &dy,
+                          const FFT_SCALAR &dz)
+{
+  int k,l;
+  FFT_SCALAR r1,r2,r3;
+
+  for (k = (1-order)/2; k <= order/2; k++) {
+    r1 = r2 = r3 = ZEROF;
+
+    for (l = order-2; l >= 0; l--) {
+      r1 = drho_coeff[l][k] + r1*dx;
+      r2 = drho_coeff[l][k] + r2*dy;
+      r3 = drho_coeff[l][k] + r3*dz;
+    }
+    drho1d[0][k] = r1;
+    drho1d[1][k] = r2;
+    drho1d[2][k] = r3;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   generate coeffients for the weight function of order n
+
+              (n-1)
+  Wn(x) =     Sum    wn(k,x) , Sum is over every other integer
+           k=-(n-1)
+  For k=-(n-1),-(n-1)+2, ....., (n-1)-2,n-1
+      k is odd integers if n is even and even integers if n is odd
+              ---
+             | n-1
+             | Sum a(l,j)*(x-k/2)**l   if abs(x-k/2) < 1/2
+  wn(k,x) = <  l=0
+             |
+             |  0                       otherwise
+              ---
+  a coeffients are packed into the array rho_coeff to eliminate zeros
+  rho_coeff(l,((k+mod(n+1,2))/2) = a(l,k)
+------------------------------------------------------------------------- */
+
+void PPPM::compute_rho_coeff()
+{
+  int j,k,l,m;
+  FFT_SCALAR s;
+
+  FFT_SCALAR **a;
+  memory->create2d_offset(a,order,-order,order,"pppm:a");
+
+  for (k = -order; k <= order; k++)
+    for (l = 0; l < order; l++)
+      a[l][k] = 0.0;
+
+  a[0][0] = 1.0;
+  for (j = 1; j < order; j++) {
+    for (k = -j; k <= j; k += 2) {
+      s = 0.0;
+      for (l = 0; l < j; l++) {
+        a[l+1][k] = (a[l][k+1]-a[l][k-1]) / (l+1);
+#ifdef FFT_SINGLE
+        s += powf(0.5,(float) l+1) *
+          (a[l][k-1] + powf(-1.0,(float) l) * a[l][k+1]) / (l+1);
+#else
+        s += pow(0.5,(double) l+1) *
+          (a[l][k-1] + pow(-1.0,(double) l) * a[l][k+1]) / (l+1);
+#endif
+      }
+      a[0][k] = s;
+    }
+  }
+
+  m = (1-order)/2;
+  for (k = -(order-1); k < order; k += 2) {
+    for (l = 0; l < order; l++)
+      rho_coeff[l][m] = a[l][k];
+    for (l = 1; l < order; l++)
+      drho_coeff[l-1][m] = l*a[l][k];
+    m++;
+  }
+
+  memory->destroy2d_offset(a,-order);
+}
+
+/* ----------------------------------------------------------------------
+   Slab-geometry correction term to dampen inter-slab interactions between
+   periodically repeating slabs.  Yields good approximation to 2D Ewald if
+   adequate empty space is left between repeating slabs (J. Chem. Phys.
+   111, 3155).  Slabs defined here to be parallel to the xy plane.
+------------------------------------------------------------------------- */
+
+void PPPM::slabcorr()
+{
+  // compute local contribution to global dipole moment
+
+  double *q = atom->q;
+  double **x = atom->x;
+  int nlocal = atom->nlocal;
+
+  double dipole = 0.0;
+  for (int i = 0; i < nlocal; i++) dipole += q[i]*x[i][2];
+
+  // sum local contributions to get global dipole moment
+
+  double dipole_all;
+  MPI_Allreduce(&dipole,&dipole_all,1,MPI_DOUBLE,MPI_SUM,world);
+
+  // compute corrections
+
+  const double e_slabcorr = MY_2PI*dipole_all*dipole_all/volume;
+  const double qscale = force->qqrd2e * scale;
+
+  if (eflag_global) energy += qscale * e_slabcorr;
+
+  // per-atom energy
+
+  if (eflag_atom) {
+    double efact = MY_2PI*dipole_all/volume;
+    for (int i = 0; i < nlocal; i++) eatom[i] += qscale * q[i]*x[i][2]*efact;
+  }
+
+  // add on force corrections
+
+  double ffact = -4.0*MY_PI*dipole_all/volume;
+  double **f = atom->f;
+
+  for (int i = 0; i < nlocal; i++) f[i][2] += qscale * q[i]*ffact;
+}
+
+/* ----------------------------------------------------------------------
+   perform and time the 1d FFTs required for N timesteps
+------------------------------------------------------------------------- */
+
+int PPPM::timing_1d(int n, double &time1d)
+{
+  double time1,time2;
+
+  for (int i = 0; i < 2*nfft_both; i++) work1[i] = ZEROF;
+
+  MPI_Barrier(world);
+  time1 = MPI_Wtime();
+
+  for (int i = 0; i < n; i++) {
+    fft1->timing1d(work1,nfft_both,1);
+    fft2->timing1d(work1,nfft_both,-1);
+    if (differentiation_flag != 1) {
+      fft2->timing1d(work1,nfft_both,-1);
+      fft2->timing1d(work1,nfft_both,-1);
+    }
+  }
+
+  MPI_Barrier(world);
+  time2 = MPI_Wtime();
+  time1d = time2 - time1;
+
+  if (differentiation_flag) return 2;
+  return 4;
+}
+
+/* ----------------------------------------------------------------------
+   perform and time the 3d FFTs required for N timesteps
+------------------------------------------------------------------------- */
+
+int PPPM::timing_3d(int n, double &time3d)
+{
+  double time1,time2;
+
+  for (int i = 0; i < 2*nfft_both; i++) work1[i] = ZEROF;
+
+  MPI_Barrier(world);
+  time1 = MPI_Wtime();
+
+  for (int i = 0; i < n; i++) {
+    fft1->compute(work1,work1,1);
+    fft2->compute(work1,work1,-1);
+    if (differentiation_flag != 1) {
+      fft2->compute(work1,work1,-1);
+      fft2->compute(work1,work1,-1);
+    }
+  }
+
+  MPI_Barrier(world);
+  time2 = MPI_Wtime();
+  time3d = time2 - time1;
+
+  if (differentiation_flag) return 2;
+  return 4;
+}
+
+/* ----------------------------------------------------------------------
+   memory usage of local arrays
+------------------------------------------------------------------------- */
+
+double PPPM::memory_usage()
+{
+  double bytes = nmax*3 * sizeof(double);
+  int nbrick = (nxhi_out-nxlo_out+1) * (nyhi_out-nylo_out+1) *
+    (nzhi_out-nzlo_out+1);
+  if (differentiation_flag == 1) {
+    bytes += 2 * nbrick * sizeof(FFT_SCALAR);
+  } else {
+    bytes += 4 * nbrick * sizeof(FFT_SCALAR);
+  }
+  if (triclinic) bytes += 3 * nfft_both * sizeof(double);
+  bytes += 6 * nfft_both * sizeof(double);
+  bytes += nfft_both * sizeof(double);
+  bytes += nfft_both*5 * sizeof(FFT_SCALAR);
+
+  if (peratom_allocate_flag)
+    bytes += 6 * nbrick * sizeof(FFT_SCALAR);
+
+  if (group_allocate_flag) {
+    bytes += 2 * nbrick * sizeof(FFT_SCALAR);
+    bytes += 2 * nfft_both * sizeof(FFT_SCALAR);;
+  }
+
+  bytes += cg->memory_usage();
+
+  return bytes;
+}
+
+/* ----------------------------------------------------------------------
+   group-group interactions
+ ------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   compute the PPPM total long-range force and energy for groups A and B
+ ------------------------------------------------------------------------- */
+
+void PPPM::compute_group_group(int groupbit_A, int groupbit_B, int BA_flag)
+{
+  if (slabflag)
+    error->all(FLERR,"Cannot (yet) use K-space slab "
+               "correction with compute group/group");
+
+  if (differentiation_flag)
+    error->all(FLERR,"Cannot (yet) use 'kspace_modify "
+               "diff ad' with compute group/group");
+
+  if (!group_allocate_flag) allocate_groups();
+
+  // convert atoms from box to lamda coords
+
+  if (triclinic == 0) boxlo = domain->boxlo;
+  else {
+    boxlo = domain->boxlo_lamda;
+    domain->x2lamda(atom->nlocal);
+  }
+
+  e2group = 0; //energy
+  f2group[0] = 0; //force in x-direction
+  f2group[1] = 0; //force in y-direction
+  f2group[2] = 0; //force in z-direction
+
+  // map my particle charge onto my local 3d density grid
+
+  make_rho_groups(groupbit_A,groupbit_B,BA_flag);
+
+  // all procs communicate density values from their ghost cells
+  //   to fully sum contribution in their 3d bricks
+  // remap from 3d decomposition to FFT decomposition
+
+  // temporarily store and switch pointers so we can
+  //  use brick2fft() for groups A and B (without
+  //  writing an additional function)
+
+  FFT_SCALAR ***density_brick_real = density_brick;
+  FFT_SCALAR *density_fft_real = density_fft;
+
+  // group A
+
+  density_brick = density_A_brick;
+  density_fft = density_A_fft;
+
+  cg->reverse_comm(this,REVERSE_RHO);
+  brick2fft();
+
+  // group B
+
+  density_brick = density_B_brick;
+  density_fft = density_B_fft;
+
+  cg->reverse_comm(this,REVERSE_RHO);
+  brick2fft();
+
+  // switch back pointers
+
+  density_brick = density_brick_real;
+  density_fft = density_fft_real;
+
+  // compute potential gradient on my FFT grid and
+  //   portion of group-group energy/force on this proc's FFT grid
+
+  poisson_groups(BA_flag);
+
+  const double qscale = force->qqrd2e * scale;
+
+  // total group A <--> group B energy
+  // self and boundary correction terms are in compute_group_group.cpp
+
+  double e2group_all;
+  MPI_Allreduce(&e2group,&e2group_all,1,MPI_DOUBLE,MPI_SUM,world);
+  e2group = e2group_all;
+
+  e2group *= qscale*0.5*volume;
+
+  // total group A <--> group B force
+
+  double f2group_all[3];
+  MPI_Allreduce(f2group,f2group_all,3,MPI_DOUBLE,MPI_SUM,world);
+
+  for (int i = 0; i < 3; i++) f2group[i] = qscale*volume*f2group_all[i];
+
+  // convert atoms back from lamda to box coords
+
+  if (triclinic) domain->lamda2x(atom->nlocal);
+}
+
+/* ----------------------------------------------------------------------
+ allocate group-group memory that depends on # of K-vectors and order
+ ------------------------------------------------------------------------- */
+
+void PPPM::allocate_groups()
+{
+  group_allocate_flag = 1;
+
+  memory->create3d_offset(density_A_brick,nzlo_out,nzhi_out,nylo_out,nyhi_out,
+                          nxlo_out,nxhi_out,"pppm:density_A_brick");
+  memory->create3d_offset(density_B_brick,nzlo_out,nzhi_out,nylo_out,nyhi_out,
+                          nxlo_out,nxhi_out,"pppm:density_B_brick");
+  memory->create(density_A_fft,nfft_both,"pppm:density_A_fft");
+  memory->create(density_B_fft,nfft_both,"pppm:density_B_fft");
+}
+
+/* ----------------------------------------------------------------------
+ deallocate group-group memory that depends on # of K-vectors and order
+ ------------------------------------------------------------------------- */
+
+void PPPM::deallocate_groups()
+{
+  group_allocate_flag = 0;
+
+  memory->destroy3d_offset(density_A_brick,nzlo_out,nylo_out,nxlo_out);
+  memory->destroy3d_offset(density_B_brick,nzlo_out,nylo_out,nxlo_out);
+  memory->destroy(density_A_fft);
+  memory->destroy(density_B_fft);
+}
+
+/* ----------------------------------------------------------------------
+ create discretized "density" on section of global grid due to my particles
+ density(x,y,z) = charge "density" at grid points of my 3d brick
+ (nxlo:nxhi,nylo:nyhi,nzlo:nzhi) is extent of my brick (including ghosts)
+ in global grid for group-group interactions
+ ------------------------------------------------------------------------- */
+
+void PPPM::make_rho_groups(int groupbit_A, int groupbit_B, int BA_flag)
+{
+  int l,m,n,nx,ny,nz,mx,my,mz;
+  FFT_SCALAR dx,dy,dz,x0,y0,z0;
+
+  // clear 3d density arrays
+
+  memset(&(density_A_brick[nzlo_out][nylo_out][nxlo_out]),0,
+         ngrid*sizeof(FFT_SCALAR));
+
+  memset(&(density_B_brick[nzlo_out][nylo_out][nxlo_out]),0,
+         ngrid*sizeof(FFT_SCALAR));
+
+  // loop over my charges, add their contribution to nearby grid points
+  // (nx,ny,nz) = global coords of grid pt to "lower left" of charge
+  // (dx,dy,dz) = distance to "lower left" grid pt
+  // (mx,my,mz) = global coords of moving stencil pt
+
+  double *q = atom->q;
+  double **x = atom->x;
+  int nlocal = atom->nlocal;
+  int *mask = atom->mask;
+
+  for (int i = 0; i < nlocal; i++) {
+
+    if ((mask[i] & groupbit_A) && (mask[i] & groupbit_B))
+      if (BA_flag) continue;
+
+    if ((mask[i] & groupbit_A) || (mask[i] & groupbit_B)) {
+
+      nx = part2grid[i][0];
+      ny = part2grid[i][1];
+      nz = part2grid[i][2];
+      dx = nx+shiftone - (x[i][0]-boxlo[0])*delxinv;
+      dy = ny+shiftone - (x[i][1]-boxlo[1])*delyinv;
+      dz = nz+shiftone - (x[i][2]-boxlo[2])*delzinv;
+
+      compute_rho1d(dx,dy,dz);
+
+      z0 = delvolinv * q[i];
+      for (n = nlower; n <= nupper; n++) {
+        mz = n+nz;
+        y0 = z0*rho1d[2][n];
+        for (m = nlower; m <= nupper; m++) {
+          my = m+ny;
+          x0 = y0*rho1d[1][m];
+          for (l = nlower; l <= nupper; l++) {
+            mx = l+nx;
+
+            // group A
+
+            if (mask[i] & groupbit_A)
+              density_A_brick[mz][my][mx] += x0*rho1d[0][l];
+
+            // group B
+
+            if (mask[i] & groupbit_B)
+              density_B_brick[mz][my][mx] += x0*rho1d[0][l];
+          }
+        }
+      }
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   FFT-based Poisson solver for group-group interactions
+ ------------------------------------------------------------------------- */
+
+void PPPM::poisson_groups(int BA_flag)
+{
+  int i,j,k,n;
+
+  // reuse memory (already declared)
+
+  FFT_SCALAR *work_A = work1;
+  FFT_SCALAR *work_B = work2;
+
+  // transform charge density (r -> k)
+
+  // group A
+
+  n = 0;
+  for (i = 0; i < nfft; i++) {
+    work_A[n++] = density_A_fft[i];
+    work_A[n++] = ZEROF;
+  }
+
+  fft1->compute(work_A,work_A,1);
+
+  // group B
+
+  n = 0;
+  for (i = 0; i < nfft; i++) {
+    work_B[n++] = density_B_fft[i];
+    work_B[n++] = ZEROF;
+  }
+
+  fft1->compute(work_B,work_B,1);
+
+  // group-group energy and force contribution,
+  //  keep everything in reciprocal space so
+  //  no inverse FFTs needed
+
+  double scaleinv = 1.0/(nx_pppm*ny_pppm*nz_pppm);
+  double s2 = scaleinv*scaleinv;
+
+  // energy
+
+  n = 0;
+  for (i = 0; i < nfft; i++) {
+    e2group += s2 * greensfn[i] *
+      (work_A[n]*work_B[n] + work_A[n+1]*work_B[n+1]);
+    n += 2;
+  }
+
+  if (BA_flag) return;
+
+
+  // multiply by Green's function and s2
+  //  (only for work_A so it is not squared below)
+
+  n = 0;
+  for (i = 0; i < nfft; i++) {
+    work_A[n++] *= s2 * greensfn[i];
+    work_A[n++] *= s2 * greensfn[i];
+  }
+
+  // triclinic system
+  
+  if (triclinic) {
+    poisson_groups_triclinic();
+    return;
+  }
+
+  double partial_group;
+
+  // force, x direction
+
+  n = 0;
+  for (k = nzlo_fft; k <= nzhi_fft; k++)
+    for (j = nylo_fft; j <= nyhi_fft; j++)
+      for (i = nxlo_fft; i <= nxhi_fft; i++) {
+        partial_group = work_A[n+1]*work_B[n] - work_A[n]*work_B[n+1];
+        f2group[0] += fkx[i] * partial_group;
+        n += 2;
+      }
+
+  // force, y direction
+
+  n = 0;
+  for (k = nzlo_fft; k <= nzhi_fft; k++)
+    for (j = nylo_fft; j <= nyhi_fft; j++)
+      for (i = nxlo_fft; i <= nxhi_fft; i++) {
+        partial_group = work_A[n+1]*work_B[n] - work_A[n]*work_B[n+1];
+        f2group[1] += fky[j] * partial_group;
+        n += 2;
+      }
+
+  // force, z direction
+
+  n = 0;
+  for (k = nzlo_fft; k <= nzhi_fft; k++)
+    for (j = nylo_fft; j <= nyhi_fft; j++)
+      for (i = nxlo_fft; i <= nxhi_fft; i++) {
+        partial_group = work_A[n+1]*work_B[n] - work_A[n]*work_B[n+1];
+        f2group[2] += fkz[k] * partial_group;
+        n += 2;
+      }
+}
+
+/* ----------------------------------------------------------------------
+   FFT-based Poisson solver for group-group interactions
+   for a triclinic system
+ ------------------------------------------------------------------------- */
+
+void PPPM::poisson_groups_triclinic()
+{
+  int i,j,k,n;
+
+  // reuse memory (already declared)
+
+  FFT_SCALAR *work_A = work1;
+  FFT_SCALAR *work_B = work2;
+
+  double partial_group;
+
+  // force, x direction
+
+  n = 0;
+  for (i = 0; i < nfft; i++) {
+    partial_group = work_A[n+1]*work_B[n] - work_A[n]*work_B[n+1];
+    f2group[0] += fkx[i] * partial_group;
+    n += 2;
+  }
+
+  // force, y direction
+
+  n = 0;
+  for (i = 0; i < nfft; i++) {
+    partial_group = work_A[n+1]*work_B[n] - work_A[n]*work_B[n+1];
+    f2group[1] += fky[i] * partial_group;
+    n += 2;
+  }
+
+  // force, z direction
+
+  n = 0;
+  for (i = 0; i < nfft; i++) {
+    partial_group = work_A[n+1]*work_B[n] - work_A[n]*work_B[n+1];
+    f2group[2] += fkz[i] * partial_group;
+    n += 2;
+  }
+}
diff --git a/src/KSPACE/pppm.h b/src/KSPACE/pppm.h
index 133d425b6d..a9686487aa 100644
--- a/src/KSPACE/pppm.h
+++ b/src/KSPACE/pppm.h
@@ -1,335 +1,335 @@
-/* -*- c++ -*- ----------------------------------------------------------
-   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   http://lammps.sandia.gov, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
-
-   Copyright (2003) Sandia Corporation.  Under the terms of Contract
-   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
-   certain rights in this software.  This software is distributed under
-   the GNU General Public License.
-
-   See the README file in the top-level LAMMPS directory.
-------------------------------------------------------------------------- */
-
-#ifdef KSPACE_CLASS
-
-KSpaceStyle(pppm,PPPM)
-
-#else
-
-#ifndef LMP_PPPM_H
-#define LMP_PPPM_H
-
-#include "lmptype.h"
-#include "mpi.h"
-
-#ifdef FFT_SINGLE
-typedef float FFT_SCALAR;
-#define MPI_FFT_SCALAR MPI_FLOAT
-#else
-typedef double FFT_SCALAR;
-#define MPI_FFT_SCALAR MPI_DOUBLE
-#endif
-
-#include "kspace.h"
-
-namespace LAMMPS_NS {
-
-class PPPM : public KSpace {
- public:
-  PPPM(class LAMMPS *, int, char **);
-  virtual ~PPPM();
-  virtual void init();
-  virtual void setup();
-  void setup_grid();
-  virtual void compute(int, int);
-  virtual int timing_1d(int, double &);
-  virtual int timing_3d(int, double &);
-  virtual double memory_usage();
-
-  virtual void compute_group_group(int, int, int);
-
- protected:
-  int me,nprocs;
-  int nfactors;
-  int *factors;
-  double qsum,qsqsum,q2;
-  double cutoff;
-  double volume;
-  double delxinv,delyinv,delzinv,delvolinv;
-  double h_x,h_y,h_z;
-  double shift,shiftone;
-  int peratom_allocate_flag;
-
-  int nxlo_in,nylo_in,nzlo_in,nxhi_in,nyhi_in,nzhi_in;
-  int nxlo_out,nylo_out,nzlo_out,nxhi_out,nyhi_out,nzhi_out;
-  int nxlo_ghost,nxhi_ghost,nylo_ghost,nyhi_ghost,nzlo_ghost,nzhi_ghost;
-  int nxlo_fft,nylo_fft,nzlo_fft,nxhi_fft,nyhi_fft,nzhi_fft;
-  int nlower,nupper;
-  int ngrid,nfft,nfft_both;
-
-  FFT_SCALAR ***density_brick;
-  FFT_SCALAR ***vdx_brick,***vdy_brick,***vdz_brick;
-  FFT_SCALAR ***u_brick;
-  FFT_SCALAR ***v0_brick,***v1_brick,***v2_brick;
-  FFT_SCALAR ***v3_brick,***v4_brick,***v5_brick;
-  double *greensfn;
-  double **vg;
-  double *fkx,*fky,*fkz;
-  FFT_SCALAR *density_fft;
-  FFT_SCALAR *work1,*work2;
-
-  double *gf_b;
-  FFT_SCALAR **rho1d,**rho_coeff,**drho1d,**drho_coeff;
-  double *sf_precoeff1, *sf_precoeff2, *sf_precoeff3;
-  double *sf_precoeff4, *sf_precoeff5, *sf_precoeff6;
-  double sf_coeff[6];          // coefficients for calculating ad self-forces
-  double **acons;
-
-  // group-group interactions
-
-  int group_allocate_flag;
-  FFT_SCALAR ***density_A_brick,***density_B_brick;
-  FFT_SCALAR *density_A_fft,*density_B_fft;
-
-  class FFT3d *fft1,*fft2;
-  class Remap *remap;
-  class CommGrid *cg;
-  class CommGrid *cg_peratom;
-
-  int **part2grid;             // storage for particle -> grid mapping
-  int nmax;
-
-  double *boxlo;
-                               // TIP4P settings
-  int typeH,typeO;             // atom types of TIP4P water H and O atoms
-  double qdist;                // distance from O site to negative charge
-  double alpha;                // geometric factor
-  
-  void set_grid_global();
-  void set_grid_local();
-  void adjust_gewald();
-  double newton_raphson_f();
-  double derivf();
-  double final_accuracy();
-
-  virtual void allocate();
-  virtual void allocate_peratom();
-  virtual void deallocate();
-  virtual void deallocate_peratom();
-  int factorable(int);
-  double compute_df_kspace();
-  double estimate_ik_error(double, double, bigint);
-  virtual double compute_qopt();
-  virtual void compute_gf_denom();
-  virtual void compute_gf_ik();
-  virtual void compute_gf_ad();
-  void compute_sf_precoeff();
-  
-  virtual void particle_map();
-  virtual void make_rho();
-  virtual void brick2fft();
-  
-  virtual void poisson();
-  virtual void poisson_ik();
-  virtual void poisson_ad();
-  
-  virtual void fieldforce();
-  virtual void fieldforce_ik();
-  virtual void fieldforce_ad();
-  
-  virtual void poisson_peratom();
-  virtual void fieldforce_peratom();
-  void procs2grid2d(int,int,int,int *, int*);
-  void compute_rho1d(const FFT_SCALAR &, const FFT_SCALAR &,
-                     const FFT_SCALAR &);
-  void compute_drho1d(const FFT_SCALAR &, const FFT_SCALAR &,
-                     const FFT_SCALAR &);
-  void compute_rho_coeff();
-  void slabcorr();
-
-  // grid communication
-
-  virtual void pack_forward(int, FFT_SCALAR *, int, int *);
-  virtual void unpack_forward(int, FFT_SCALAR *, int, int *);
-  virtual void pack_reverse(int, FFT_SCALAR *, int, int *);
-  virtual void unpack_reverse(int, FFT_SCALAR *, int, int *);
-
-  // triclinic
-
-  int triclinic;               // domain settings, orthog or triclinic
-  void setup_triclinic();
-  void compute_gf_ik_triclinic();
-  void poisson_ik_triclinic();
-  void poisson_groups_triclinic();
-
-  // group-group interactions
-
-  virtual void allocate_groups();
-  virtual void deallocate_groups();
-  virtual void make_rho_groups(int, int, int);
-  virtual void poisson_groups(int);
-
-/* ----------------------------------------------------------------------
-   denominator for Hockney-Eastwood Green's function
-     of x,y,z = sin(kx*deltax/2), etc
-
-            inf                 n-1
-   S(n,k) = Sum  W(k+pi*j)**2 = Sum b(l)*(z*z)**l
-           j=-inf               l=0
-
-          = -(z*z)**n /(2n-1)! * (d/dx)**(2n-1) cot(x)  at z = sin(x)
-   gf_b = denominator expansion coeffs
-------------------------------------------------------------------------- */
-
-  inline double gf_denom(const double &x, const double &y,
-                         const double &z) const {
-    double sx,sy,sz;
-    sz = sy = sx = 0.0;
-    for (int l = order-1; l >= 0; l--) {
-      sx = gf_b[l] + sx*x;
-      sy = gf_b[l] + sy*y;
-      sz = gf_b[l] + sz*z;
-    }
-    double s = sx*sy*sz;
-    return s*s;
-  };
-};
-
-}
-
-#endif
-#endif
-
-/* ERROR/WARNING messages:
-
-E: Illegal ... command
-
-Self-explanatory.  Check the input script syntax and compare to the
-documentation for the command.  You can use -echo screen as a
-command-line option when running LAMMPS to see the offending line.
-
-E: Cannot (yet) use PPPM with triclinic box and 'kspace_modify diff ad'
-
-This feature is not yet supported.
-
-E: Cannot (yet) use PPPM with triclinic box and slab correction
-
-This feature is not yet supported.
-
-E: Cannot use PPPM with 2d simulation
-
-The kspace style pppm cannot be used in 2d simulations.  You can use
-2d PPPM in a 3d simulation; see the kspace_modify command.
-
-E: Kspace style requires atom attribute q
-
-The atom style defined does not have these attributes.
-
-E: Cannot use nonperiodic boundaries with PPPM
-
-For kspace style pppm, all 3 dimensions must have periodic boundaries
-unless you use the kspace_modify command to define a 2d slab with a
-non-periodic z dimension.
-
-E: Incorrect boundaries with slab PPPM
-
-Must have periodic x,y dimensions and non-periodic z dimension to use
-2d slab option with PPPM.
-
-E: PPPM order cannot be < 2 or > than %d
-
-This is a limitation of the PPPM implementation in LAMMPS.
-
-E: KSpace style is incompatible with Pair style
-
-Setting a kspace style requires that a pair style with a long-range
-Coulombic or dispersion component be used.
-
-E: Bond and angle potentials must be defined for TIP4P
-
-Cannot use TIP4P pair potential unless bond and angle potentials
-are defined.
-
-E: Bad TIP4P angle type for PPPM/TIP4P
-
-Specified angle type is not valid.
-
-E: Bad TIP4P bond type for PPPM/TIP4P
-
-Specified bond type is not valid.
-
-E: Cannot (yet) use PPPM with triclinic box and TIP4P
-
-This feature is not yet supported.
-
-E: Cannot use kspace solver on system with no charge
-
-No atoms in system have a non-zero charge.
-
-W: System is not charge neutral, net charge = %g
-
-The total charge on all atoms on the system is not 0.0, which
-is not valid for the long-range Coulombic solvers.
-
-W: Reducing PPPM order b/c stencil extends beyond nearest neighbor processor
-
-This may lead to a larger grid than desired.  See the kspace_modify overlap
-command to prevent changing of the PPPM order.
-
-E: PPPM order < minimum allowed order
-
-The default minimum order is 2.  This can be reset by the
-kspace_modify minorder command.
-
-E: PPPM grid stencil extends beyond nearest neighbor processor
-
-This is not allowed if the kspace_modify overlap setting is no.
-
-E: KSpace accuracy must be > 0
-
-The kspace accuracy designated in the input must be greater than zero.
-
-E: Could not compute grid size
-
-The code is unable to compute a grid size consistent with the desired
-accuracy.  This error should not occur for typical problems.  Please
-send an email to the developers.
-
-E: PPPM grid is too large
-
-The global PPPM grid is larger than OFFSET in one or more dimensions.
-OFFSET is currently set to 4096.  You likely need to decrease the
-requested accuracy.
-
-E: Could not compute g_ewald
-
-The Newton-Raphson solver failed to converge to a good value for
-g_ewald.  This error should not occur for typical problems.  Please
-send an email to the developers.
-
-E: Out of range atoms - cannot compute PPPM
-
-One or more atoms are attempting to map their charge to a PPPM grid
-point that is not owned by a processor.  This is likely for one of two
-reasons, both of them bad.  First, it may mean that an atom near the
-boundary of a processor's sub-domain has moved more than 1/2 the
-"neighbor skin distance"_neighbor.html without neighbor lists being
-rebuilt and atoms being migrated to new processors.  This also means
-you may be missing pairwise interactions that need to be computed.
-The solution is to change the re-neighboring criteria via the
-"neigh_modify"_neigh_modify command.  The safest settings are "delay 0
-every 1 check yes".  Second, it may mean that an atom has moved far
-outside a processor's sub-domain or even the entire simulation box.
-This indicates bad physics, e.g. due to highly overlapping atoms, too
-large a timestep, etc.
-
-E: Cannot (yet) use K-space slab correction with compute group/group
-
-This option is not yet supported.
-
-E: Cannot (yet) use 'kspace_modify diff ad' with compute group/group
-
-This option is not yet supported.
-
-*/
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef KSPACE_CLASS
+
+KSpaceStyle(pppm,PPPM)
+
+#else
+
+#ifndef LMP_PPPM_H
+#define LMP_PPPM_H
+
+#include "lmptype.h"
+#include "mpi.h"
+
+#ifdef FFT_SINGLE
+typedef float FFT_SCALAR;
+#define MPI_FFT_SCALAR MPI_FLOAT
+#else
+typedef double FFT_SCALAR;
+#define MPI_FFT_SCALAR MPI_DOUBLE
+#endif
+
+#include "kspace.h"
+
+namespace LAMMPS_NS {
+
+class PPPM : public KSpace {
+ public:
+  PPPM(class LAMMPS *, int, char **);
+  virtual ~PPPM();
+  virtual void init();
+  virtual void setup();
+  void setup_grid();
+  virtual void compute(int, int);
+  virtual int timing_1d(int, double &);
+  virtual int timing_3d(int, double &);
+  virtual double memory_usage();
+
+  virtual void compute_group_group(int, int, int);
+
+ protected:
+  int me,nprocs;
+  int nfactors;
+  int *factors;
+  double qsum,qsqsum,q2;
+  double cutoff;
+  double volume;
+  double delxinv,delyinv,delzinv,delvolinv;
+  double h_x,h_y,h_z;
+  double shift,shiftone;
+  int peratom_allocate_flag;
+
+  int nxlo_in,nylo_in,nzlo_in,nxhi_in,nyhi_in,nzhi_in;
+  int nxlo_out,nylo_out,nzlo_out,nxhi_out,nyhi_out,nzhi_out;
+  int nxlo_ghost,nxhi_ghost,nylo_ghost,nyhi_ghost,nzlo_ghost,nzhi_ghost;
+  int nxlo_fft,nylo_fft,nzlo_fft,nxhi_fft,nyhi_fft,nzhi_fft;
+  int nlower,nupper;
+  int ngrid,nfft,nfft_both;
+
+  FFT_SCALAR ***density_brick;
+  FFT_SCALAR ***vdx_brick,***vdy_brick,***vdz_brick;
+  FFT_SCALAR ***u_brick;
+  FFT_SCALAR ***v0_brick,***v1_brick,***v2_brick;
+  FFT_SCALAR ***v3_brick,***v4_brick,***v5_brick;
+  double *greensfn;
+  double **vg;
+  double *fkx,*fky,*fkz;
+  FFT_SCALAR *density_fft;
+  FFT_SCALAR *work1,*work2;
+
+  double *gf_b;
+  FFT_SCALAR **rho1d,**rho_coeff,**drho1d,**drho_coeff;
+  double *sf_precoeff1, *sf_precoeff2, *sf_precoeff3;
+  double *sf_precoeff4, *sf_precoeff5, *sf_precoeff6;
+  double sf_coeff[6];          // coefficients for calculating ad self-forces
+  double **acons;
+
+  // group-group interactions
+
+  int group_allocate_flag;
+  FFT_SCALAR ***density_A_brick,***density_B_brick;
+  FFT_SCALAR *density_A_fft,*density_B_fft;
+
+  class FFT3d *fft1,*fft2;
+  class Remap *remap;
+  class CommGrid *cg;
+  class CommGrid *cg_peratom;
+
+  int **part2grid;             // storage for particle -> grid mapping
+  int nmax;
+
+  double *boxlo;
+                               // TIP4P settings
+  int typeH,typeO;             // atom types of TIP4P water H and O atoms
+  double qdist;                // distance from O site to negative charge
+  double alpha;                // geometric factor
+  
+  void set_grid_global();
+  void set_grid_local();
+  void adjust_gewald();
+  double newton_raphson_f();
+  double derivf();
+  double final_accuracy();
+
+  virtual void allocate();
+  virtual void allocate_peratom();
+  virtual void deallocate();
+  virtual void deallocate_peratom();
+  int factorable(int);
+  double compute_df_kspace();
+  double estimate_ik_error(double, double, bigint);
+  virtual double compute_qopt();
+  virtual void compute_gf_denom();
+  virtual void compute_gf_ik();
+  virtual void compute_gf_ad();
+  void compute_sf_precoeff();
+  
+  virtual void particle_map();
+  virtual void make_rho();
+  virtual void brick2fft();
+  
+  virtual void poisson();
+  virtual void poisson_ik();
+  virtual void poisson_ad();
+  
+  virtual void fieldforce();
+  virtual void fieldforce_ik();
+  virtual void fieldforce_ad();
+  
+  virtual void poisson_peratom();
+  virtual void fieldforce_peratom();
+  void procs2grid2d(int,int,int,int *, int*);
+  void compute_rho1d(const FFT_SCALAR &, const FFT_SCALAR &,
+                     const FFT_SCALAR &);
+  void compute_drho1d(const FFT_SCALAR &, const FFT_SCALAR &,
+                     const FFT_SCALAR &);
+  void compute_rho_coeff();
+  void slabcorr();
+
+  // grid communication
+
+  virtual void pack_forward(int, FFT_SCALAR *, int, int *);
+  virtual void unpack_forward(int, FFT_SCALAR *, int, int *);
+  virtual void pack_reverse(int, FFT_SCALAR *, int, int *);
+  virtual void unpack_reverse(int, FFT_SCALAR *, int, int *);
+
+  // triclinic
+
+  int triclinic;               // domain settings, orthog or triclinic
+  void setup_triclinic();
+  void compute_gf_ik_triclinic();
+  void poisson_ik_triclinic();
+  void poisson_groups_triclinic();
+
+  // group-group interactions
+
+  virtual void allocate_groups();
+  virtual void deallocate_groups();
+  virtual void make_rho_groups(int, int, int);
+  virtual void poisson_groups(int);
+
+/* ----------------------------------------------------------------------
+   denominator for Hockney-Eastwood Green's function
+     of x,y,z = sin(kx*deltax/2), etc
+
+            inf                 n-1
+   S(n,k) = Sum  W(k+pi*j)**2 = Sum b(l)*(z*z)**l
+           j=-inf               l=0
+
+          = -(z*z)**n /(2n-1)! * (d/dx)**(2n-1) cot(x)  at z = sin(x)
+   gf_b = denominator expansion coeffs
+------------------------------------------------------------------------- */
+
+  inline double gf_denom(const double &x, const double &y,
+                         const double &z) const {
+    double sx,sy,sz;
+    sz = sy = sx = 0.0;
+    for (int l = order-1; l >= 0; l--) {
+      sx = gf_b[l] + sx*x;
+      sy = gf_b[l] + sy*y;
+      sz = gf_b[l] + sz*z;
+    }
+    double s = sx*sy*sz;
+    return s*s;
+  };
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Illegal ... command
+
+Self-explanatory.  Check the input script syntax and compare to the
+documentation for the command.  You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+E: Cannot (yet) use PPPM with triclinic box and 'kspace_modify diff ad'
+
+This feature is not yet supported.
+
+E: Cannot (yet) use PPPM with triclinic box and slab correction
+
+This feature is not yet supported.
+
+E: Cannot use PPPM with 2d simulation
+
+The kspace style pppm cannot be used in 2d simulations.  You can use
+2d PPPM in a 3d simulation; see the kspace_modify command.
+
+E: Kspace style requires atom attribute q
+
+The atom style defined does not have these attributes.
+
+E: Cannot use nonperiodic boundaries with PPPM
+
+For kspace style pppm, all 3 dimensions must have periodic boundaries
+unless you use the kspace_modify command to define a 2d slab with a
+non-periodic z dimension.
+
+E: Incorrect boundaries with slab PPPM
+
+Must have periodic x,y dimensions and non-periodic z dimension to use
+2d slab option with PPPM.
+
+E: PPPM order cannot be < 2 or > than %d
+
+This is a limitation of the PPPM implementation in LAMMPS.
+
+E: KSpace style is incompatible with Pair style
+
+Setting a kspace style requires that a pair style with a long-range
+Coulombic or dispersion component be used.
+
+E: Bond and angle potentials must be defined for TIP4P
+
+Cannot use TIP4P pair potential unless bond and angle potentials
+are defined.
+
+E: Bad TIP4P angle type for PPPM/TIP4P
+
+Specified angle type is not valid.
+
+E: Bad TIP4P bond type for PPPM/TIP4P
+
+Specified bond type is not valid.
+
+E: Cannot (yet) use PPPM with triclinic box and TIP4P
+
+This feature is not yet supported.
+
+E: Cannot use kspace solver on system with no charge
+
+No atoms in system have a non-zero charge.
+
+W: System is not charge neutral, net charge = %g
+
+The total charge on all atoms on the system is not 0.0, which
+is not valid for the long-range Coulombic solvers.
+
+W: Reducing PPPM order b/c stencil extends beyond nearest neighbor processor
+
+This may lead to a larger grid than desired.  See the kspace_modify overlap
+command to prevent changing of the PPPM order.
+
+E: PPPM order < minimum allowed order
+
+The default minimum order is 2.  This can be reset by the
+kspace_modify minorder command.
+
+E: PPPM grid stencil extends beyond nearest neighbor processor
+
+This is not allowed if the kspace_modify overlap setting is no.
+
+E: KSpace accuracy must be > 0
+
+The kspace accuracy designated in the input must be greater than zero.
+
+E: Could not compute grid size
+
+The code is unable to compute a grid size consistent with the desired
+accuracy.  This error should not occur for typical problems.  Please
+send an email to the developers.
+
+E: PPPM grid is too large
+
+The global PPPM grid is larger than OFFSET in one or more dimensions.
+OFFSET is currently set to 4096.  You likely need to decrease the
+requested accuracy.
+
+E: Could not compute g_ewald
+
+The Newton-Raphson solver failed to converge to a good value for
+g_ewald.  This error should not occur for typical problems.  Please
+send an email to the developers.
+
+E: Out of range atoms - cannot compute PPPM
+
+One or more atoms are attempting to map their charge to a PPPM grid
+point that is not owned by a processor.  This is likely for one of two
+reasons, both of them bad.  First, it may mean that an atom near the
+boundary of a processor's sub-domain has moved more than 1/2 the
+"neighbor skin distance"_neighbor.html without neighbor lists being
+rebuilt and atoms being migrated to new processors.  This also means
+you may be missing pairwise interactions that need to be computed.
+The solution is to change the re-neighboring criteria via the
+"neigh_modify"_neigh_modify command.  The safest settings are "delay 0
+every 1 check yes".  Second, it may mean that an atom has moved far
+outside a processor's sub-domain or even the entire simulation box.
+This indicates bad physics, e.g. due to highly overlapping atoms, too
+large a timestep, etc.
+
+E: Cannot (yet) use K-space slab correction with compute group/group
+
+This option is not yet supported.
+
+E: Cannot (yet) use 'kspace_modify diff ad' with compute group/group
+
+This option is not yet supported.
+
+*/

From b292458b401cfffacd0f6a1f63053bac4f0c326f Mon Sep 17 00:00:00 2001
From: sjplimp 
Date: Thu, 27 Jun 2013 23:52:42 +0000
Subject: [PATCH 33/38] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@10135
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/kspace.cpp | 894 ++++++++++++++++++++++++-------------------------
 src/kspace.h   | 400 +++++++++++-----------
 2 files changed, 647 insertions(+), 647 deletions(-)

diff --git a/src/kspace.cpp b/src/kspace.cpp
index ed158df815..dad7ab8815 100644
--- a/src/kspace.cpp
+++ b/src/kspace.cpp
@@ -1,447 +1,447 @@
-/* ----------------------------------------------------------------------
-   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   http://lammps.sandia.gov, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
-
-   Copyright (2003) Sandia Corporation.  Under the terms of Contract
-   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
-   certain rights in this software.  This software is distributed under
-   the GNU General Public License.
-
-   See the README file in the top-level LAMMPS directory.
-------------------------------------------------------------------------- */
-
-#include "stdlib.h"
-#include "string.h"
-#include "kspace.h"
-#include "atom.h"
-#include "comm.h"
-#include "force.h"
-#include "pair.h"
-#include "memory.h"
-#include "atom_masks.h"
-#include "error.h"
-#include "suffix.h"
-#include "domain.h"
-
-using namespace LAMMPS_NS;
-
-/* ---------------------------------------------------------------------- */
-
-KSpace::KSpace(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
-{
-  energy = 0.0;
-  virial[0] = virial[1] = virial[2] = virial[3] = virial[4] = virial[5] = 0.0;
-
-  triclinic_support = 1;
-  ewaldflag = pppmflag = msmflag = dispersionflag = tip4pflag = dipoleflag = 0;
-  compute_flag = 1;
-  group_group_enable = 0;
-  stagger_flag = 0;
-
-  order = 5;
-  gridflag = 0;
-  gewaldflag = 0;
-  minorder = 2;
-  overlap_allowed = 1;
-  fftbench = 1;
-
-  order_6 = 5;
-  gridflag_6 = 0;
-  gewaldflag_6 = 0;
-    
-  slabflag = 0;
-  differentiation_flag = 0;
-  slab_volfactor = 1;
-  suffix_flag = Suffix::NONE;
-  adjust_cutoff_flag = 1;
-
-  accuracy_absolute = -1.0;
-  two_charge_force = force->qqr2e *
-    (force->qelectron * force->qelectron) /
-    (force->angstrom * force->angstrom);
-
-  maxeatom = maxvatom = 0;
-  eatom = NULL;
-  vatom = NULL;
-
-  datamask = ALL_MASK;
-  datamask_ext = ALL_MASK;
-
-  memory->create(gcons,7,7,"kspace:gcons");
-  gcons[2][0] = 15.0 / 8.0;
-  gcons[2][1] = -5.0 / 4.0;
-  gcons[2][2] = 3.0 / 8.0;
-  gcons[3][0] = 35.0 / 16.0;
-  gcons[3][1] = -35.0 / 16.0;
-  gcons[3][2] = 21.0 / 16.0;
-  gcons[3][3] = -5.0 / 16.0;
-  gcons[4][0] = 315.0 / 128.0;
-  gcons[4][1] = -105.0 / 32.0;
-  gcons[4][2] = 189.0 / 64.0;
-  gcons[4][3] = -45.0 / 32.0;
-  gcons[4][4] = 35.0 / 128.0;
-  gcons[5][0] = 693.0 / 256.0;
-  gcons[5][1] = -1155.0 / 256.0;
-  gcons[5][2] = 693.0 / 128.0;
-  gcons[5][3] = -495.0 / 128.0;
-  gcons[5][4] = 385.0 / 256.0;
-  gcons[5][5] = -63.0 / 256.0;
-  gcons[6][0] = 3003.0 / 1024.0;
-  gcons[6][1] = -3003.0 / 512.0;
-  gcons[6][2] = 9009.0 / 1024.0;
-  gcons[6][3] = -2145.0 / 256.0;
-  gcons[6][4] = 5005.0 / 1024.0;
-  gcons[6][5] = -819.0 / 512.0;
-  gcons[6][6] = 231.0 / 1024.0;
-
-  memory->create(dgcons,7,6,"kspace:dgcons");
-  dgcons[2][0] = -5.0 / 2.0;
-  dgcons[2][1] = 3.0 / 2.0;
-  dgcons[3][0] = -35.0 / 8.0;
-  dgcons[3][1] = 21.0 / 4.0;
-  dgcons[3][2] = -15.0 / 8.0;
-  dgcons[4][0] = -105.0 / 16.0;
-  dgcons[4][1] = 189.0 / 16.0;
-  dgcons[4][2] = -135.0 / 16.0;
-  dgcons[4][3] = 35.0 / 16.0;
-  dgcons[5][0] = -1155.0 / 128.0;
-  dgcons[5][1] = 693.0 / 32.0;
-  dgcons[5][2] = -1485.0 / 64.0;
-  dgcons[5][3] = 385.0 / 32.0;
-  dgcons[5][4] = -315.0 / 128.0;
-  dgcons[6][0] = -3003.0 / 256.0;
-  dgcons[6][1] = 9009.0 / 256.0;
-  dgcons[6][2] = -6435.0 / 128.0;
-  dgcons[6][3] = 5005.0 / 128.0;
-  dgcons[6][4] = -4095.0 / 256.0;
-  dgcons[6][5] = 693.0 / 256.0;
-}
-
-/* ---------------------------------------------------------------------- */
-
-KSpace::~KSpace()
-{
-  memory->destroy(eatom);
-  memory->destroy(vatom);
-  memory->destroy(gcons);
-  memory->destroy(dgcons);
-}
-
-/* ---------------------------------------------------------------------- */
-
-void KSpace::triclinic_check()
-{
-  if (domain->triclinic && triclinic_support != 1)
-    error->all(FLERR,"KSpace style does not yet support triclinic geometries");
-}
-
-/* ---------------------------------------------------------------------- */
-
-void KSpace::compute_dummy(int eflag, int vflag)
-{
-  if (eflag || vflag) ev_setup(eflag,vflag);
-  else evflag = evflag_atom = eflag_global = vflag_global =
-         eflag_atom = vflag_atom = 0;
-}
-
-/* ----------------------------------------------------------------------
-   check that pair style is compatible with long-range solver
-------------------------------------------------------------------------- */
-
-void KSpace::pair_check()
-{
-  if (force->pair == NULL)
-    error->all(FLERR,"KSpace solver requires a pair style");
-  if (ewaldflag && force->pair->ewaldflag == 0)
-    error->all(FLERR,"KSpace style is incompatible with Pair style");
-  if (pppmflag && force->pair->pppmflag == 0)
-    error->all(FLERR,"KSpace style is incompatible with Pair style");
-  if (msmflag && force->pair->msmflag == 0)
-    error->all(FLERR,"KSpace style is incompatible with Pair style");
-  if (dispersionflag && force->pair->dispersionflag == 0)
-    error->all(FLERR,"KSpace style is incompatible with Pair style");
-  if (tip4pflag && force->pair->tip4pflag == 0)
-    error->all(FLERR,"KSpace style is incompatible with Pair style");
-  if (dipoleflag && force->pair->dipoleflag == 0)
-    error->all(FLERR,"KSpace style is incompatible with Pair style");
-}
-
-/* ----------------------------------------------------------------------
-   setup for energy, virial computation
-   see integrate::ev_set() for values of eflag (0-3) and vflag (0-6)
-------------------------------------------------------------------------- */
-
-void KSpace::ev_setup(int eflag, int vflag)
-{
-  int i,n;
-
-  evflag = 1;
-
-  eflag_either = eflag;
-  eflag_global = eflag % 2;
-  eflag_atom = eflag / 2;
-
-  vflag_either = vflag;
-  vflag_global = vflag % 4;
-  vflag_atom = vflag / 4;
-
-  if (eflag_atom || vflag_atom) evflag_atom = 1;
-  else evflag_atom = 0;
-
-  // reallocate per-atom arrays if necessary
-
-  if (eflag_atom && atom->nmax > maxeatom) {
-    maxeatom = atom->nmax;
-    memory->destroy(eatom);
-    memory->create(eatom,maxeatom,"kspace:eatom");
-  }
-  if (vflag_atom && atom->nmax > maxvatom) {
-    maxvatom = atom->nmax;
-    memory->destroy(vatom);
-    memory->create(vatom,maxvatom,6,"kspace:vatom");
-  }
-
-  // zero accumulators
-
-  if (eflag_global) energy = 0.0;
-  if (vflag_global) for (i = 0; i < 6; i++) virial[i] = 0.0;
-  if (eflag_atom) {
-    n = atom->nlocal;
-    if (tip4pflag) n += atom->nghost;
-    for (i = 0; i < n; i++) eatom[i] = 0.0;
-  }
-  if (vflag_atom) {
-    n = atom->nlocal;
-    if (tip4pflag) n += atom->nghost;
-    for (i = 0; i < n; i++) {
-      vatom[i][0] = 0.0;
-      vatom[i][1] = 0.0;
-      vatom[i][2] = 0.0;
-      vatom[i][3] = 0.0;
-      vatom[i][4] = 0.0;
-      vatom[i][5] = 0.0;
-    }
-  }
-}
-
-/* ----------------------------------------------------------------------
-   estimate the accuracy of the short-range coulomb tables
-------------------------------------------------------------------------- */
-
-double KSpace::estimate_table_accuracy(double q2_over_sqrt, double spr)
-{
-  double table_accuracy = 0.0;
-  int nctb = force->pair->ncoultablebits;
-  if (nctb) {
-    double empirical_precision[17];
-    empirical_precision[6] =  6.99E-03;
-    empirical_precision[7] =  1.78E-03;
-    empirical_precision[8] =  4.72E-04;
-    empirical_precision[9] =  1.17E-04;
-    empirical_precision[10] = 2.95E-05;
-    empirical_precision[11] = 7.41E-06;
-    empirical_precision[12] = 1.76E-06;
-    empirical_precision[13] = 9.28E-07;
-    empirical_precision[14] = 7.46E-07;
-    empirical_precision[15] = 7.32E-07;
-    empirical_precision[16] = 7.30E-07;
-    if (nctb <= 6) table_accuracy = empirical_precision[6];
-    else if (nctb <= 16) table_accuracy = empirical_precision[nctb];
-    else table_accuracy = empirical_precision[16];
-    table_accuracy *= q2_over_sqrt;
-    if ((table_accuracy > spr) && (comm->me == 0))
-      error->warning(FLERR,"For better accuracy use 'pair_modify table 0'");
-  }
-
-  return table_accuracy;
-}
-
-/* ----------------------------------------------------------------------
-   convert box coords vector to transposed triclinic lamda (0-1) coords
-   vector, lamda = [(H^-1)^T] * v, does not preserve vector magnitude
-   v and lamda can point to same 3-vector
-------------------------------------------------------------------------- */
-
-void KSpace::x2lamdaT(double *v, double *lamda)
-{
-  double *h_inv = domain->h_inv;
-  double lamda_tmp[3];
-
-  lamda_tmp[0] = h_inv[0]*v[0];
-  lamda_tmp[1] = h_inv[5]*v[0] + h_inv[1]*v[1];
-  lamda_tmp[2] = h_inv[4]*v[0] + h_inv[3]*v[1] + h_inv[2]*v[2];
-
-  lamda[0] = lamda_tmp[0];
-  lamda[1] = lamda_tmp[1];
-  lamda[2] = lamda_tmp[2];
-}
-
-/* ----------------------------------------------------------------------
-   convert lamda (0-1) coords vector to transposed box coords vector
-   lamda = (H^T) * v, does not preserve vector magnitude
-   v and lamda can point to same 3-vector
-------------------------------------------------------------------------- */
-
-void KSpace::lamda2xT(double *lamda, double *v)
-{
-  double *h = domain->h;
-  double v_tmp[3];
-
-  v_tmp[0] = h[0]*lamda[0];
-  v_tmp[1] = h[5]*lamda[0] + h[1]*lamda[1];
-  v_tmp[2] = h[4]*lamda[0] + h[3]*lamda[1] + h[2]*lamda[2];
-
-  v[0] = v_tmp[0];
-  v[1] = v_tmp[1];
-  v[2] = v_tmp[2];
-}
-
-/* ----------------------------------------------------------------------
-   convert triclinic lamda (0-1) coords vector to box coords vector
-   v = H * lamda, does not preserve vector magnitude
-   lamda and v can point to same 3-vector
-------------------------------------------------------------------------- */
-
-void KSpace::lamda2xvector(double *lamda, double *v)
-{
-  double *h = domain->h;
-
-  v[0] = h[0]*lamda[0] + h[5]*lamda[1] + h[4]*lamda[2];
-  v[1] = h[1]*lamda[1] + h[3]*lamda[2];
-  v[2] = h[2]*lamda[2];
-}
-
-/* ----------------------------------------------------------------------
-   convert a sphere in box coords to an ellipsoid in lamda (0-1)
-   coords and return the tight (axis-aligned) bounding box, does not 
-   preserve vector magnitude
-   see http://www.loria.fr/~shornus/ellipsoid-bbox.html and
-   http://yiningkarlli.blogspot.com/2013/02/bounding-boxes-for-ellipsoidsfigure.html
-------------------------------------------------------------------------- */
-
-void KSpace::kspacebbox(double r, double *b)
-{
-  double *h = domain->h;
-  double lx,ly,lz,xy,xz,yz;
-  lx = h[0];
-  ly = h[1];
-  lz = h[2];
-  yz = h[3];
-  xz = h[4];
-  xy = h[5];
-
-  b[0] = r*sqrt(ly*ly*lz*lz + ly*ly*xz*xz - 2.0*ly*xy*xz*yz + lz*lz*xy*xy + 
-         xy*xy*yz*yz)/(lx*ly*lz);
-  b[1] = r*sqrt(lz*lz + yz*yz)/(ly*lz);
-  b[2] = r/lz;
-}
-
-/* ----------------------------------------------------------------------
-   modify parameters of the KSpace style
-------------------------------------------------------------------------- */
-
-void KSpace::modify_params(int narg, char **arg)
-{
-  int iarg = 0;
-  while (iarg < narg) {
-    if (strcmp(arg[iarg],"mesh") == 0) {
-      if (iarg+4 > narg) error->all(FLERR,"Illegal kspace_modify command");
-      nx_pppm = nx_msm_max = atoi(arg[iarg+1]);
-      ny_pppm = ny_msm_max = atoi(arg[iarg+2]);
-      nz_pppm = nz_msm_max = atoi(arg[iarg+3]);
-      if (nx_pppm == 0 && ny_pppm == 0 && nz_pppm == 0) gridflag = 0;
-      else gridflag = 1;
-      iarg += 4;
-    } else if (strcmp(arg[iarg],"mesh/disp") == 0) {
-      if (iarg+4 > narg) error->all(FLERR,"Illegal kspace_modify command");
-      nx_pppm_6 = atoi(arg[iarg+1]);
-      ny_pppm_6 = atoi(arg[iarg+2]);
-      nz_pppm_6 = atoi(arg[iarg+3]);
-      if (nx_pppm_6 == 0 || ny_pppm_6 == 0 || nz_pppm_6 == 0) gridflag_6 = 0;
-      else gridflag_6 = 1;
-      iarg += 4;
-    } else if (strcmp(arg[iarg],"order") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal kspace_modify command");
-      order = atoi(arg[iarg+1]);
-      iarg += 2;
-    } else if (strcmp(arg[iarg],"order/disp") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal kspace_modify command");
-      order_6 = atoi(arg[iarg+1]);
-      iarg += 2;
-    } else if (strcmp(arg[iarg],"minorder") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal kspace_modify command");
-      minorder = atoi(arg[iarg+1]);
-      if (minorder < 2) error->all(FLERR,"Illegal kspace_modify command");
-      iarg += 2;
-    } else if (strcmp(arg[iarg],"overlap") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal kspace_modify command");
-      if (strcmp(arg[iarg+1],"yes") == 0) overlap_allowed = 1;
-      else if (strcmp(arg[iarg+1],"no") == 0) overlap_allowed = 0;
-      else error->all(FLERR,"Illegal kspace_modify command");
-      iarg += 2;
-    } else if (strcmp(arg[iarg],"force") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal kspace_modify command");
-      accuracy_absolute = atof(arg[iarg+1]);
-      iarg += 2;
-    } else if (strcmp(arg[iarg],"gewald") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal kspace_modify command");
-      g_ewald = atof(arg[iarg+1]);
-      if (g_ewald == 0.0) gewaldflag = 0;
-      else gewaldflag = 1;
-      iarg += 2;
-    } else if (strcmp(arg[iarg],"gewald/disp") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal kspace_modify command");
-      g_ewald_6 = atof(arg[iarg+1]);
-      if (g_ewald_6 == 0.0) gewaldflag_6 = 0;
-      else gewaldflag_6 = 1;
-      iarg += 2;
-    } else if (strcmp(arg[iarg],"slab") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal kspace_modify command");
-      if (strcmp(arg[iarg+1],"nozforce") == 0) {
-        slabflag = 2;
-      } else {
-        slabflag = 1;
-        slab_volfactor = atof(arg[iarg+1]);
-        if (slab_volfactor <= 1.0)
-          error->all(FLERR,"Bad kspace_modify slab parameter");
-        if (slab_volfactor < 2.0 && comm->me == 0)
-          error->warning(FLERR,"Kspace_modify slab param < 2.0 may "
-                         "cause unphysical behavior");
-      }
-      iarg += 2;
-    } else if (strcmp(arg[iarg],"compute") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal kspace_modify command");
-      if (strcmp(arg[iarg+1],"yes") == 0) compute_flag = 1;
-      else if (strcmp(arg[iarg+1],"no") == 0) compute_flag = 0;
-      else error->all(FLERR,"Illegal kspace_modify command");
-      iarg += 2;
-    } else if (strcmp(arg[iarg],"fftbench") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal kspace_modify command");
-      if (strcmp(arg[iarg+1],"yes") == 0) fftbench = 1;
-      else if (strcmp(arg[iarg+1],"no") == 0) fftbench = 0;
-      else error->all(FLERR,"Illegal kspace_modify command");
-      iarg += 2;
-    } else if (strcmp(arg[iarg],"diff") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal kspace_modify command");
-      if (strcmp(arg[iarg+1],"ad") == 0) differentiation_flag = 1;
-      else if (strcmp(arg[iarg+1],"ik") == 0) differentiation_flag = 0;
-      else error->all(FLERR, "Illegal kspace_modify command");
-      iarg += 2;
-    } else if (strcmp(arg[iarg],"cutoff/adjust") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal kspace_modify command");
-      if (strcmp(arg[iarg+1],"yes") == 0) adjust_cutoff_flag = 1;
-      else if (strcmp(arg[iarg+1],"no") == 0) adjust_cutoff_flag = 0;
-      else error->all(FLERR,"Illegal kspace_modify command");
-      iarg += 2;
-    } else error->all(FLERR,"Illegal kspace_modify command");
-  }
-}
-
-/* ---------------------------------------------------------------------- */
-
-void *KSpace::extract(const char *str)
-{
-  if (strcmp(str,"scale") == 0) return (void *) &scale;
-  return NULL;
-}
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "stdlib.h"
+#include "string.h"
+#include "kspace.h"
+#include "atom.h"
+#include "comm.h"
+#include "force.h"
+#include "pair.h"
+#include "memory.h"
+#include "atom_masks.h"
+#include "error.h"
+#include "suffix.h"
+#include "domain.h"
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+KSpace::KSpace(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
+{
+  energy = 0.0;
+  virial[0] = virial[1] = virial[2] = virial[3] = virial[4] = virial[5] = 0.0;
+
+  triclinic_support = 1;
+  ewaldflag = pppmflag = msmflag = dispersionflag = tip4pflag = dipoleflag = 0;
+  compute_flag = 1;
+  group_group_enable = 0;
+  stagger_flag = 0;
+
+  order = 5;
+  gridflag = 0;
+  gewaldflag = 0;
+  minorder = 2;
+  overlap_allowed = 1;
+  fftbench = 1;
+
+  order_6 = 5;
+  gridflag_6 = 0;
+  gewaldflag_6 = 0;
+    
+  slabflag = 0;
+  differentiation_flag = 0;
+  slab_volfactor = 1;
+  suffix_flag = Suffix::NONE;
+  adjust_cutoff_flag = 1;
+
+  accuracy_absolute = -1.0;
+  two_charge_force = force->qqr2e *
+    (force->qelectron * force->qelectron) /
+    (force->angstrom * force->angstrom);
+
+  maxeatom = maxvatom = 0;
+  eatom = NULL;
+  vatom = NULL;
+
+  datamask = ALL_MASK;
+  datamask_ext = ALL_MASK;
+
+  memory->create(gcons,7,7,"kspace:gcons");
+  gcons[2][0] = 15.0 / 8.0;
+  gcons[2][1] = -5.0 / 4.0;
+  gcons[2][2] = 3.0 / 8.0;
+  gcons[3][0] = 35.0 / 16.0;
+  gcons[3][1] = -35.0 / 16.0;
+  gcons[3][2] = 21.0 / 16.0;
+  gcons[3][3] = -5.0 / 16.0;
+  gcons[4][0] = 315.0 / 128.0;
+  gcons[4][1] = -105.0 / 32.0;
+  gcons[4][2] = 189.0 / 64.0;
+  gcons[4][3] = -45.0 / 32.0;
+  gcons[4][4] = 35.0 / 128.0;
+  gcons[5][0] = 693.0 / 256.0;
+  gcons[5][1] = -1155.0 / 256.0;
+  gcons[5][2] = 693.0 / 128.0;
+  gcons[5][3] = -495.0 / 128.0;
+  gcons[5][4] = 385.0 / 256.0;
+  gcons[5][5] = -63.0 / 256.0;
+  gcons[6][0] = 3003.0 / 1024.0;
+  gcons[6][1] = -3003.0 / 512.0;
+  gcons[6][2] = 9009.0 / 1024.0;
+  gcons[6][3] = -2145.0 / 256.0;
+  gcons[6][4] = 5005.0 / 1024.0;
+  gcons[6][5] = -819.0 / 512.0;
+  gcons[6][6] = 231.0 / 1024.0;
+
+  memory->create(dgcons,7,6,"kspace:dgcons");
+  dgcons[2][0] = -5.0 / 2.0;
+  dgcons[2][1] = 3.0 / 2.0;
+  dgcons[3][0] = -35.0 / 8.0;
+  dgcons[3][1] = 21.0 / 4.0;
+  dgcons[3][2] = -15.0 / 8.0;
+  dgcons[4][0] = -105.0 / 16.0;
+  dgcons[4][1] = 189.0 / 16.0;
+  dgcons[4][2] = -135.0 / 16.0;
+  dgcons[4][3] = 35.0 / 16.0;
+  dgcons[5][0] = -1155.0 / 128.0;
+  dgcons[5][1] = 693.0 / 32.0;
+  dgcons[5][2] = -1485.0 / 64.0;
+  dgcons[5][3] = 385.0 / 32.0;
+  dgcons[5][4] = -315.0 / 128.0;
+  dgcons[6][0] = -3003.0 / 256.0;
+  dgcons[6][1] = 9009.0 / 256.0;
+  dgcons[6][2] = -6435.0 / 128.0;
+  dgcons[6][3] = 5005.0 / 128.0;
+  dgcons[6][4] = -4095.0 / 256.0;
+  dgcons[6][5] = 693.0 / 256.0;
+}
+
+/* ---------------------------------------------------------------------- */
+
+KSpace::~KSpace()
+{
+  memory->destroy(eatom);
+  memory->destroy(vatom);
+  memory->destroy(gcons);
+  memory->destroy(dgcons);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void KSpace::triclinic_check()
+{
+  if (domain->triclinic && triclinic_support != 1)
+    error->all(FLERR,"KSpace style does not yet support triclinic geometries");
+}
+
+/* ---------------------------------------------------------------------- */
+
+void KSpace::compute_dummy(int eflag, int vflag)
+{
+  if (eflag || vflag) ev_setup(eflag,vflag);
+  else evflag = evflag_atom = eflag_global = vflag_global =
+         eflag_atom = vflag_atom = 0;
+}
+
+/* ----------------------------------------------------------------------
+   check that pair style is compatible with long-range solver
+------------------------------------------------------------------------- */
+
+void KSpace::pair_check()
+{
+  if (force->pair == NULL)
+    error->all(FLERR,"KSpace solver requires a pair style");
+  if (ewaldflag && force->pair->ewaldflag == 0)
+    error->all(FLERR,"KSpace style is incompatible with Pair style");
+  if (pppmflag && force->pair->pppmflag == 0)
+    error->all(FLERR,"KSpace style is incompatible with Pair style");
+  if (msmflag && force->pair->msmflag == 0)
+    error->all(FLERR,"KSpace style is incompatible with Pair style");
+  if (dispersionflag && force->pair->dispersionflag == 0)
+    error->all(FLERR,"KSpace style is incompatible with Pair style");
+  if (tip4pflag && force->pair->tip4pflag == 0)
+    error->all(FLERR,"KSpace style is incompatible with Pair style");
+  if (dipoleflag && force->pair->dipoleflag == 0)
+    error->all(FLERR,"KSpace style is incompatible with Pair style");
+}
+
+/* ----------------------------------------------------------------------
+   setup for energy, virial computation
+   see integrate::ev_set() for values of eflag (0-3) and vflag (0-6)
+------------------------------------------------------------------------- */
+
+void KSpace::ev_setup(int eflag, int vflag)
+{
+  int i,n;
+
+  evflag = 1;
+
+  eflag_either = eflag;
+  eflag_global = eflag % 2;
+  eflag_atom = eflag / 2;
+
+  vflag_either = vflag;
+  vflag_global = vflag % 4;
+  vflag_atom = vflag / 4;
+
+  if (eflag_atom || vflag_atom) evflag_atom = 1;
+  else evflag_atom = 0;
+
+  // reallocate per-atom arrays if necessary
+
+  if (eflag_atom && atom->nmax > maxeatom) {
+    maxeatom = atom->nmax;
+    memory->destroy(eatom);
+    memory->create(eatom,maxeatom,"kspace:eatom");
+  }
+  if (vflag_atom && atom->nmax > maxvatom) {
+    maxvatom = atom->nmax;
+    memory->destroy(vatom);
+    memory->create(vatom,maxvatom,6,"kspace:vatom");
+  }
+
+  // zero accumulators
+
+  if (eflag_global) energy = 0.0;
+  if (vflag_global) for (i = 0; i < 6; i++) virial[i] = 0.0;
+  if (eflag_atom) {
+    n = atom->nlocal;
+    if (tip4pflag) n += atom->nghost;
+    for (i = 0; i < n; i++) eatom[i] = 0.0;
+  }
+  if (vflag_atom) {
+    n = atom->nlocal;
+    if (tip4pflag) n += atom->nghost;
+    for (i = 0; i < n; i++) {
+      vatom[i][0] = 0.0;
+      vatom[i][1] = 0.0;
+      vatom[i][2] = 0.0;
+      vatom[i][3] = 0.0;
+      vatom[i][4] = 0.0;
+      vatom[i][5] = 0.0;
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   estimate the accuracy of the short-range coulomb tables
+------------------------------------------------------------------------- */
+
+double KSpace::estimate_table_accuracy(double q2_over_sqrt, double spr)
+{
+  double table_accuracy = 0.0;
+  int nctb = force->pair->ncoultablebits;
+  if (nctb) {
+    double empirical_precision[17];
+    empirical_precision[6] =  6.99E-03;
+    empirical_precision[7] =  1.78E-03;
+    empirical_precision[8] =  4.72E-04;
+    empirical_precision[9] =  1.17E-04;
+    empirical_precision[10] = 2.95E-05;
+    empirical_precision[11] = 7.41E-06;
+    empirical_precision[12] = 1.76E-06;
+    empirical_precision[13] = 9.28E-07;
+    empirical_precision[14] = 7.46E-07;
+    empirical_precision[15] = 7.32E-07;
+    empirical_precision[16] = 7.30E-07;
+    if (nctb <= 6) table_accuracy = empirical_precision[6];
+    else if (nctb <= 16) table_accuracy = empirical_precision[nctb];
+    else table_accuracy = empirical_precision[16];
+    table_accuracy *= q2_over_sqrt;
+    if ((table_accuracy > spr) && (comm->me == 0))
+      error->warning(FLERR,"For better accuracy use 'pair_modify table 0'");
+  }
+
+  return table_accuracy;
+}
+
+/* ----------------------------------------------------------------------
+   convert box coords vector to transposed triclinic lamda (0-1) coords
+   vector, lamda = [(H^-1)^T] * v, does not preserve vector magnitude
+   v and lamda can point to same 3-vector
+------------------------------------------------------------------------- */
+
+void KSpace::x2lamdaT(double *v, double *lamda)
+{
+  double *h_inv = domain->h_inv;
+  double lamda_tmp[3];
+
+  lamda_tmp[0] = h_inv[0]*v[0];
+  lamda_tmp[1] = h_inv[5]*v[0] + h_inv[1]*v[1];
+  lamda_tmp[2] = h_inv[4]*v[0] + h_inv[3]*v[1] + h_inv[2]*v[2];
+
+  lamda[0] = lamda_tmp[0];
+  lamda[1] = lamda_tmp[1];
+  lamda[2] = lamda_tmp[2];
+}
+
+/* ----------------------------------------------------------------------
+   convert lamda (0-1) coords vector to transposed box coords vector
+   lamda = (H^T) * v, does not preserve vector magnitude
+   v and lamda can point to same 3-vector
+------------------------------------------------------------------------- */
+
+void KSpace::lamda2xT(double *lamda, double *v)
+{
+  double *h = domain->h;
+  double v_tmp[3];
+
+  v_tmp[0] = h[0]*lamda[0];
+  v_tmp[1] = h[5]*lamda[0] + h[1]*lamda[1];
+  v_tmp[2] = h[4]*lamda[0] + h[3]*lamda[1] + h[2]*lamda[2];
+
+  v[0] = v_tmp[0];
+  v[1] = v_tmp[1];
+  v[2] = v_tmp[2];
+}
+
+/* ----------------------------------------------------------------------
+   convert triclinic lamda (0-1) coords vector to box coords vector
+   v = H * lamda, does not preserve vector magnitude
+   lamda and v can point to same 3-vector
+------------------------------------------------------------------------- */
+
+void KSpace::lamda2xvector(double *lamda, double *v)
+{
+  double *h = domain->h;
+
+  v[0] = h[0]*lamda[0] + h[5]*lamda[1] + h[4]*lamda[2];
+  v[1] = h[1]*lamda[1] + h[3]*lamda[2];
+  v[2] = h[2]*lamda[2];
+}
+
+/* ----------------------------------------------------------------------
+   convert a sphere in box coords to an ellipsoid in lamda (0-1)
+   coords and return the tight (axis-aligned) bounding box, does not 
+   preserve vector magnitude
+   see http://www.loria.fr/~shornus/ellipsoid-bbox.html and
+   http://yiningkarlli.blogspot.com/2013/02/bounding-boxes-for-ellipsoidsfigure.html
+------------------------------------------------------------------------- */
+
+void KSpace::kspacebbox(double r, double *b)
+{
+  double *h = domain->h;
+  double lx,ly,lz,xy,xz,yz;
+  lx = h[0];
+  ly = h[1];
+  lz = h[2];
+  yz = h[3];
+  xz = h[4];
+  xy = h[5];
+
+  b[0] = r*sqrt(ly*ly*lz*lz + ly*ly*xz*xz - 2.0*ly*xy*xz*yz + lz*lz*xy*xy + 
+         xy*xy*yz*yz)/(lx*ly*lz);
+  b[1] = r*sqrt(lz*lz + yz*yz)/(ly*lz);
+  b[2] = r/lz;
+}
+
+/* ----------------------------------------------------------------------
+   modify parameters of the KSpace style
+------------------------------------------------------------------------- */
+
+void KSpace::modify_params(int narg, char **arg)
+{
+  int iarg = 0;
+  while (iarg < narg) {
+    if (strcmp(arg[iarg],"mesh") == 0) {
+      if (iarg+4 > narg) error->all(FLERR,"Illegal kspace_modify command");
+      nx_pppm = nx_msm_max = atoi(arg[iarg+1]);
+      ny_pppm = ny_msm_max = atoi(arg[iarg+2]);
+      nz_pppm = nz_msm_max = atoi(arg[iarg+3]);
+      if (nx_pppm == 0 && ny_pppm == 0 && nz_pppm == 0) gridflag = 0;
+      else gridflag = 1;
+      iarg += 4;
+    } else if (strcmp(arg[iarg],"mesh/disp") == 0) {
+      if (iarg+4 > narg) error->all(FLERR,"Illegal kspace_modify command");
+      nx_pppm_6 = atoi(arg[iarg+1]);
+      ny_pppm_6 = atoi(arg[iarg+2]);
+      nz_pppm_6 = atoi(arg[iarg+3]);
+      if (nx_pppm_6 == 0 || ny_pppm_6 == 0 || nz_pppm_6 == 0) gridflag_6 = 0;
+      else gridflag_6 = 1;
+      iarg += 4;
+    } else if (strcmp(arg[iarg],"order") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal kspace_modify command");
+      order = atoi(arg[iarg+1]);
+      iarg += 2;
+    } else if (strcmp(arg[iarg],"order/disp") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal kspace_modify command");
+      order_6 = atoi(arg[iarg+1]);
+      iarg += 2;
+    } else if (strcmp(arg[iarg],"minorder") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal kspace_modify command");
+      minorder = atoi(arg[iarg+1]);
+      if (minorder < 2) error->all(FLERR,"Illegal kspace_modify command");
+      iarg += 2;
+    } else if (strcmp(arg[iarg],"overlap") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal kspace_modify command");
+      if (strcmp(arg[iarg+1],"yes") == 0) overlap_allowed = 1;
+      else if (strcmp(arg[iarg+1],"no") == 0) overlap_allowed = 0;
+      else error->all(FLERR,"Illegal kspace_modify command");
+      iarg += 2;
+    } else if (strcmp(arg[iarg],"force") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal kspace_modify command");
+      accuracy_absolute = atof(arg[iarg+1]);
+      iarg += 2;
+    } else if (strcmp(arg[iarg],"gewald") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal kspace_modify command");
+      g_ewald = atof(arg[iarg+1]);
+      if (g_ewald == 0.0) gewaldflag = 0;
+      else gewaldflag = 1;
+      iarg += 2;
+    } else if (strcmp(arg[iarg],"gewald/disp") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal kspace_modify command");
+      g_ewald_6 = atof(arg[iarg+1]);
+      if (g_ewald_6 == 0.0) gewaldflag_6 = 0;
+      else gewaldflag_6 = 1;
+      iarg += 2;
+    } else if (strcmp(arg[iarg],"slab") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal kspace_modify command");
+      if (strcmp(arg[iarg+1],"nozforce") == 0) {
+        slabflag = 2;
+      } else {
+        slabflag = 1;
+        slab_volfactor = atof(arg[iarg+1]);
+        if (slab_volfactor <= 1.0)
+          error->all(FLERR,"Bad kspace_modify slab parameter");
+        if (slab_volfactor < 2.0 && comm->me == 0)
+          error->warning(FLERR,"Kspace_modify slab param < 2.0 may "
+                         "cause unphysical behavior");
+      }
+      iarg += 2;
+    } else if (strcmp(arg[iarg],"compute") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal kspace_modify command");
+      if (strcmp(arg[iarg+1],"yes") == 0) compute_flag = 1;
+      else if (strcmp(arg[iarg+1],"no") == 0) compute_flag = 0;
+      else error->all(FLERR,"Illegal kspace_modify command");
+      iarg += 2;
+    } else if (strcmp(arg[iarg],"fftbench") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal kspace_modify command");
+      if (strcmp(arg[iarg+1],"yes") == 0) fftbench = 1;
+      else if (strcmp(arg[iarg+1],"no") == 0) fftbench = 0;
+      else error->all(FLERR,"Illegal kspace_modify command");
+      iarg += 2;
+    } else if (strcmp(arg[iarg],"diff") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal kspace_modify command");
+      if (strcmp(arg[iarg+1],"ad") == 0) differentiation_flag = 1;
+      else if (strcmp(arg[iarg+1],"ik") == 0) differentiation_flag = 0;
+      else error->all(FLERR, "Illegal kspace_modify command");
+      iarg += 2;
+    } else if (strcmp(arg[iarg],"cutoff/adjust") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal kspace_modify command");
+      if (strcmp(arg[iarg+1],"yes") == 0) adjust_cutoff_flag = 1;
+      else if (strcmp(arg[iarg+1],"no") == 0) adjust_cutoff_flag = 0;
+      else error->all(FLERR,"Illegal kspace_modify command");
+      iarg += 2;
+    } else error->all(FLERR,"Illegal kspace_modify command");
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void *KSpace::extract(const char *str)
+{
+  if (strcmp(str,"scale") == 0) return (void *) &scale;
+  return NULL;
+}
diff --git a/src/kspace.h b/src/kspace.h
index f2c914ee95..010812bd48 100644
--- a/src/kspace.h
+++ b/src/kspace.h
@@ -1,200 +1,200 @@
-/* -*- c++ -*- ----------------------------------------------------------
-   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   http://lammps.sandia.gov, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
-
-   Copyright (2003) Sandia Corporation.  Under the terms of Contract
-   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
-   certain rights in this software.  This software is distributed under
-   the GNU General Public License.
-
-   See the README file in the top-level LAMMPS directory.
-------------------------------------------------------------------------- */
-
-#ifndef LMP_KSPACE_H
-#define LMP_KSPACE_H
-
-#include "pointers.h"
-
-#ifdef FFT_SINGLE
-typedef float FFT_SCALAR;
-#define MPI_FFT_SCALAR MPI_FLOAT
-#else
-typedef double FFT_SCALAR;
-#define MPI_FFT_SCALAR MPI_DOUBLE
-#endif
-
-namespace LAMMPS_NS {
-
-class KSpace : protected Pointers {
-  friend class ThrOMP;
-  friend class FixOMP;
- public:
-  double energy;                 // accumulated energies
-  double energy_1,energy_6;
-  double virial[6];              // accumlated virial
-  double *eatom,**vatom;         // accumulated per-atom energy/virial
-  double e2group;                // accumulated group-group energy
-  double f2group[3];             // accumulated group-group force
-  int triclinic_support;         // 1 if supports triclinic geometries
-
-  int ewaldflag;                 // 1 if a Ewald solver
-  int pppmflag;                  // 1 if a PPPM solver
-  int msmflag;                   // 1 if a MSM solver
-  int dispersionflag;            // 1 if a LJ/dispersion solver
-  int tip4pflag;                 // 1 if a TIP4P solver
-  int dipoleflag;                // 1 if a dipole solver
-  int differentiation_flag;
-  int slabflag;
-  double slab_volfactor;
-
-  int order,order_6;
-  double accuracy;                  // accuracy of KSpace solver (force units)
-  double accuracy_absolute;         // user-specifed accuracy in force units
-  double accuracy_relative;         // user-specified dimensionless accuracy
-                                    // accurary = acc_rel * two_charge_force
-  double two_charge_force;          // force in user units of two point
-                                    // charges separated by 1 Angstrom
-
-  double g_ewald,g_ewald_6;
-  int nx_pppm,ny_pppm,nz_pppm;           // global FFT grid for Coulombics
-  int nx_pppm_6,ny_pppm_6,nz_pppm_6;     // global FFT grid for dispersion
-  int nx_msm_max,ny_msm_max,nz_msm_max;
-
-  int group_group_enable;         // 1 if style supports group/group calculation
-
-  unsigned int datamask;
-  unsigned int datamask_ext;
-
-  int compute_flag;               // 0 if skip compute()
-  int fftbench;                   // 0 if skip FFT timing
-
-  int stagger_flag;               // 1 if using staggered PPPM grids
-
-  KSpace(class LAMMPS *, int, char **);
-  virtual ~KSpace();
-  void triclinic_check();
-  void modify_params(int, char **);
-  void *extract(const char *);
-  void compute_dummy(int, int);
-
-  // triclinic
-
-  void x2lamdaT(double *, double *);
-  void lamda2xT(double *, double *);
-  void lamda2xvector(double *, double *);
-  void kspacebbox(double, double *);
-
-  // general child-class methods
-
-  virtual void init() = 0;
-  virtual void setup() = 0;
-  virtual void setup_grid() {};
-  virtual void compute(int, int) = 0;
-  virtual void compute_group_group(int, int, int) {};
-
-  virtual void pack_forward(int, FFT_SCALAR *, int, int *) {};
-  virtual void unpack_forward(int, FFT_SCALAR *, int, int *) {};
-  virtual void pack_reverse(int, FFT_SCALAR *, int, int *) {};
-  virtual void unpack_reverse(int, FFT_SCALAR *, int, int *) {};
-
-  virtual int timing(int, double &, double &) {return 0;}
-  virtual int timing_1d(int, double &) {return 0;}
-  virtual int timing_3d(int, double &) {return 0;}
-  virtual double memory_usage() {return 0.0;}
-
-/* ----------------------------------------------------------------------
-   compute gamma for MSM and pair styles
-   see Eq 4 from Parallel Computing 35 (2009) 164–177
-------------------------------------------------------------------------- */
-
-  double gamma(const double &rho) const {
-    if (rho <= 1.0) {
-      const int split_order = order/2;
-      const double rho2 = rho*rho;
-      double g = gcons[split_order][0];
-      double rho_n = rho2;
-      for (int n=1; n<=split_order; n++) {
-        g += gcons[split_order][n]*rho_n;
-        rho_n *= rho2;
-      }
-      return g;
-    } else
-      return (1.0/rho);
-  }
-
-/* ----------------------------------------------------------------------
-   compute the derivative of gamma for MSM and pair styles
-   see Eq 4 from Parallel Computing 35 (2009) 164-177
-------------------------------------------------------------------------- */
-
-  double dgamma(const double &rho) const {
-    if (rho <= 1.0) {
-      const int split_order = order/2;
-      const double rho2 = rho*rho;
-      double dg = dgcons[split_order][0]*rho;
-      double rho_n = rho*rho2;
-      for (int n=1; n= 2.0.
-
-W: Kspace_modify slab param < 2.0 may cause unphysical behavior
-
-The kspace_modify slab parameter should be larger to insure periodic
-grids padded with empty space do not overlap.
-
-*/
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifndef LMP_KSPACE_H
+#define LMP_KSPACE_H
+
+#include "pointers.h"
+
+#ifdef FFT_SINGLE
+typedef float FFT_SCALAR;
+#define MPI_FFT_SCALAR MPI_FLOAT
+#else
+typedef double FFT_SCALAR;
+#define MPI_FFT_SCALAR MPI_DOUBLE
+#endif
+
+namespace LAMMPS_NS {
+
+class KSpace : protected Pointers {
+  friend class ThrOMP;
+  friend class FixOMP;
+ public:
+  double energy;                 // accumulated energies
+  double energy_1,energy_6;
+  double virial[6];              // accumlated virial
+  double *eatom,**vatom;         // accumulated per-atom energy/virial
+  double e2group;                // accumulated group-group energy
+  double f2group[3];             // accumulated group-group force
+  int triclinic_support;         // 1 if supports triclinic geometries
+
+  int ewaldflag;                 // 1 if a Ewald solver
+  int pppmflag;                  // 1 if a PPPM solver
+  int msmflag;                   // 1 if a MSM solver
+  int dispersionflag;            // 1 if a LJ/dispersion solver
+  int tip4pflag;                 // 1 if a TIP4P solver
+  int dipoleflag;                // 1 if a dipole solver
+  int differentiation_flag;
+  int slabflag;
+  double slab_volfactor;
+
+  int order,order_6;
+  double accuracy;                  // accuracy of KSpace solver (force units)
+  double accuracy_absolute;         // user-specifed accuracy in force units
+  double accuracy_relative;         // user-specified dimensionless accuracy
+                                    // accurary = acc_rel * two_charge_force
+  double two_charge_force;          // force in user units of two point
+                                    // charges separated by 1 Angstrom
+
+  double g_ewald,g_ewald_6;
+  int nx_pppm,ny_pppm,nz_pppm;           // global FFT grid for Coulombics
+  int nx_pppm_6,ny_pppm_6,nz_pppm_6;     // global FFT grid for dispersion
+  int nx_msm_max,ny_msm_max,nz_msm_max;
+
+  int group_group_enable;         // 1 if style supports group/group calculation
+
+  unsigned int datamask;
+  unsigned int datamask_ext;
+
+  int compute_flag;               // 0 if skip compute()
+  int fftbench;                   // 0 if skip FFT timing
+
+  int stagger_flag;               // 1 if using staggered PPPM grids
+
+  KSpace(class LAMMPS *, int, char **);
+  virtual ~KSpace();
+  void triclinic_check();
+  void modify_params(int, char **);
+  void *extract(const char *);
+  void compute_dummy(int, int);
+
+  // triclinic
+
+  void x2lamdaT(double *, double *);
+  void lamda2xT(double *, double *);
+  void lamda2xvector(double *, double *);
+  void kspacebbox(double, double *);
+
+  // general child-class methods
+
+  virtual void init() = 0;
+  virtual void setup() = 0;
+  virtual void setup_grid() {};
+  virtual void compute(int, int) = 0;
+  virtual void compute_group_group(int, int, int) {};
+
+  virtual void pack_forward(int, FFT_SCALAR *, int, int *) {};
+  virtual void unpack_forward(int, FFT_SCALAR *, int, int *) {};
+  virtual void pack_reverse(int, FFT_SCALAR *, int, int *) {};
+  virtual void unpack_reverse(int, FFT_SCALAR *, int, int *) {};
+
+  virtual int timing(int, double &, double &) {return 0;}
+  virtual int timing_1d(int, double &) {return 0;}
+  virtual int timing_3d(int, double &) {return 0;}
+  virtual double memory_usage() {return 0.0;}
+
+/* ----------------------------------------------------------------------
+   compute gamma for MSM and pair styles
+   see Eq 4 from Parallel Computing 35 (2009) 164–177
+------------------------------------------------------------------------- */
+
+  double gamma(const double &rho) const {
+    if (rho <= 1.0) {
+      const int split_order = order/2;
+      const double rho2 = rho*rho;
+      double g = gcons[split_order][0];
+      double rho_n = rho2;
+      for (int n=1; n<=split_order; n++) {
+        g += gcons[split_order][n]*rho_n;
+        rho_n *= rho2;
+      }
+      return g;
+    } else
+      return (1.0/rho);
+  }
+
+/* ----------------------------------------------------------------------
+   compute the derivative of gamma for MSM and pair styles
+   see Eq 4 from Parallel Computing 35 (2009) 164-177
+------------------------------------------------------------------------- */
+
+  double dgamma(const double &rho) const {
+    if (rho <= 1.0) {
+      const int split_order = order/2;
+      const double rho2 = rho*rho;
+      double dg = dgcons[split_order][0]*rho;
+      double rho_n = rho*rho2;
+      for (int n=1; n= 2.0.
+
+W: Kspace_modify slab param < 2.0 may cause unphysical behavior
+
+The kspace_modify slab parameter should be larger to insure periodic
+grids padded with empty space do not overlap.
+
+*/

From 83f360b90bc979bf634a59ec7a56c367702cd9b7 Mon Sep 17 00:00:00 2001
From: sjplimp 
Date: Thu, 27 Jun 2013 23:53:09 +0000
Subject: [PATCH 34/38] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@10136
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/DIPOLE/pair_lj_long_dipole_long.cpp | 1374 +++++++++++------------
 src/KSPACE/pppm.cpp                     |   14 +-
 src/KSPACE/pppm.h                       |    4 +-
 3 files changed, 692 insertions(+), 700 deletions(-)

diff --git a/src/DIPOLE/pair_lj_long_dipole_long.cpp b/src/DIPOLE/pair_lj_long_dipole_long.cpp
index cbac0f2767..85eaf5e9a8 100755
--- a/src/DIPOLE/pair_lj_long_dipole_long.cpp
+++ b/src/DIPOLE/pair_lj_long_dipole_long.cpp
@@ -1,687 +1,687 @@
-/* ----------------------------------------------------------------------
-   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   http://lammps.sandia.gov, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
-
-   Copyright (2003) Sandia Corporation.  Under the terms of Contract
-   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
-   certain rights in this software.  This software is distributed under
-   the GNU General Public License.
-
-   See the README file in the top-level LAMMPS directory.
--------------------------------------------------------------------------
-
-/* ----------------------------------------------------------------------
-   Contributing author: Pieter J. in 't Veld and Stan Moore (Sandia)
-------------------------------------------------------------------------- */
-
-#include "math.h"
-#include "stdio.h"
-#include "stdlib.h"
-#include "string.h"
-#include "math_const.h"
-#include "math_vector.h"
-#include "pair_lj_long_dipole_long.h"
-#include "atom.h"
-#include "comm.h"
-#include "neighbor.h"
-#include "neigh_list.h"
-#include "neigh_request.h"
-#include "force.h"
-#include "kspace.h"
-#include "update.h"
-#include "integrate.h"
-#include "respa.h"
-#include "memory.h"
-#include "error.h"
-
-using namespace LAMMPS_NS;
-using namespace MathConst;
-
-#define EWALD_F   1.12837917
-#define EWALD_P   0.3275911
-#define A1        0.254829592
-#define A2       -0.284496736
-#define A3        1.421413741
-#define A4       -1.453152027
-#define A5        1.061405429
-
-// ----------------------------------------------------------------------
-
-PairLJLongDipoleLong::PairLJLongDipoleLong(LAMMPS *lmp) : Pair(lmp)
-{
-  dispersionflag = ewaldflag = dipoleflag = 1;
-  respa_enable = 0;
-  single_enable = 0;
-}
-
-// ----------------------------------------------------------------------
-// global settings
-// ----------------------------------------------------------------------
-
-#define PAIR_ILLEGAL	"Illegal pair_style lj/long/dipole/long command"
-#define PAIR_CUTOFF	"Only one cut-off allowed when requesting all long"
-#define PAIR_MISSING	"Cut-offs missing in pair_style lj/long/dipole/long"
-#define PAIR_COUL_CUT	"Coulombic cut not supported in pair_style lj/long/dipole/long"
-#define PAIR_LARGEST	"Using largest cut-off for lj/long/dipole/long long long"
-#define PAIR_MIX	"Geometric mixing assumed for 1/r^6 coefficients"
-
-void PairLJLongDipoleLong::options(char **arg, int order)
-{
-  const char *option[] = {"long", "cut", "off", NULL};
-  int i;
-
-  if (!*arg) error->all(FLERR,PAIR_ILLEGAL);
-  for (i=0; option[i]&&strcmp(arg[0], option[i]); ++i);
-  switch (i) {
-    default: error->all(FLERR,PAIR_ILLEGAL);
-    case 0: ewald_order |= 1<all(FLERR,"Illegal pair_style command");
-
-  ewald_off = 0;
-  ewald_order = 0;
-  options(arg, 6);
-  options(++arg, 3);
-  options(arg, 1);
-  if (!comm->me && ewald_order&(1<<6))
-    error->warning(FLERR,PAIR_MIX);
-  if (!comm->me && ewald_order==((1<<3)|(1<<6)))
-    error->warning(FLERR,PAIR_LARGEST);
-  if (!*(++arg))
-    error->all(FLERR,PAIR_MISSING);
-  if (!((ewald_order^ewald_off)&(1<<3)))
-    error->all(FLERR,PAIR_COUL_CUT);
-  cut_lj_global = force->numeric(FLERR,*(arg++));
-  if (narg == 4 && (ewald_order==74))
-    error->all(FLERR,PAIR_CUTOFF);
-  if (narg == 4) cut_coul = force->numeric(FLERR,*(arg++));
-  else cut_coul = cut_lj_global;
-
-  if (allocated) {					// reset explicit cuts
-    int i,j;
-    for (i = 1; i <= atom->ntypes; i++)
-      for (j = i+1; j <= atom->ntypes; j++)
-	if (setflag[i][j]) cut_lj[i][j] = cut_lj_global;
-  }
-}
-
-// ----------------------------------------------------------------------
-// free all arrays
-// ----------------------------------------------------------------------
-
-PairLJLongDipoleLong::~PairLJLongDipoleLong()
-{
-  if (allocated) {
-    memory->destroy(setflag);
-    memory->destroy(cutsq);
-
-    memory->destroy(cut_lj_read);
-    memory->destroy(cut_lj);
-    memory->destroy(cut_ljsq);
-    memory->destroy(epsilon_read);
-    memory->destroy(epsilon);
-    memory->destroy(sigma_read);
-    memory->destroy(sigma);
-    memory->destroy(lj1);
-    memory->destroy(lj2);
-    memory->destroy(lj3);
-    memory->destroy(lj4);
-    memory->destroy(offset);
-  }
-  //if (ftable) free_tables();
-}
-
-/* ----------------------------------------------------------------------
-   allocate all arrays
-------------------------------------------------------------------------- */
-
-void PairLJLongDipoleLong::allocate()
-{
-  allocated = 1;
-  int n = atom->ntypes;
-
-  memory->create(setflag,n+1,n+1,"pair:setflag");
-  for (int i = 1; i <= n; i++)
-    for (int j = i; j <= n; j++)
-      setflag[i][j] = 0;
-
-  memory->create(cutsq,n+1,n+1,"pair:cutsq");
-
-  memory->create(cut_lj_read,n+1,n+1,"pair:cut_lj_read");
-  memory->create(cut_lj,n+1,n+1,"pair:cut_lj");
-  memory->create(cut_ljsq,n+1,n+1,"pair:cut_ljsq");
-  memory->create(epsilon_read,n+1,n+1,"pair:epsilon_read");
-  memory->create(epsilon,n+1,n+1,"pair:epsilon");
-  memory->create(sigma_read,n+1,n+1,"pair:sigma_read");
-  memory->create(sigma,n+1,n+1,"pair:sigma");
-  memory->create(lj1,n+1,n+1,"pair:lj1");
-  memory->create(lj2,n+1,n+1,"pair:lj2");
-  memory->create(lj3,n+1,n+1,"pair:lj3");
-  memory->create(lj4,n+1,n+1,"pair:lj4");
-  memory->create(offset,n+1,n+1,"pair:offset");
-}
-
-/* ----------------------------------------------------------------------
-   extract protected data from object
-------------------------------------------------------------------------- */
-
-void *PairLJLongDipoleLong::extract(const char *id, int &dim)
-{
-  const char *ids[] = {
-    "B", "sigma", "epsilon", "ewald_order", "ewald_cut", "ewald_mix",
-    "cut_coul", "cut_vdwl", NULL};
-  void *ptrs[] = {
-    lj4, sigma, epsilon, &ewald_order, &cut_coul, &mix_flag, &cut_coul, 
-    &cut_lj_global, NULL};
-  int i;
-
-  for (i=0; ids[i]&&strcmp(ids[i], id); ++i);
-  if (i <= 2) dim = 2;
-  else dim = 0;
-  return ptrs[i];
-}
-
-/* ----------------------------------------------------------------------
-   set coeffs for one or more type pairs
-------------------------------------------------------------------------- */
-
-void PairLJLongDipoleLong::coeff(int narg, char **arg)
-{
-  if (narg < 4 || narg > 5) error->all(FLERR,"Incorrect args for pair coefficients");
-  if (!allocated) allocate();
-
-  int ilo,ihi,jlo,jhi;
-  force->bounds(arg[0],atom->ntypes,ilo,ihi);
-  force->bounds(arg[1],atom->ntypes,jlo,jhi);
-
-  double epsilon_one = force->numeric(FLERR,arg[2]);
-  double sigma_one = force->numeric(FLERR,arg[3]);
-
-  double cut_lj_one = cut_lj_global;
-  if (narg == 5) cut_lj_one = force->numeric(FLERR,arg[4]);
-
-  int count = 0;
-  for (int i = ilo; i <= ihi; i++) {
-    for (int j = MAX(jlo,i); j <= jhi; j++) {
-      epsilon_read[i][j] = epsilon_one;
-      sigma_read[i][j] = sigma_one;
-      cut_lj_read[i][j] = cut_lj_one;
-      setflag[i][j] = 1;
-      count++;
-    }
-  }
-
-  if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
-}
-
-/* ----------------------------------------------------------------------
-   init specific to this pair style
-------------------------------------------------------------------------- */
-
-void PairLJLongDipoleLong::init_style()
-{
-  const char *style3[] = {"ewald/disp", NULL};
-  const char *style6[] = {"ewald/disp", NULL};
-  int i;
-
-  if (strcmp(update->unit_style,"electron") == 0)
-    error->all(FLERR,"Cannot (yet) use 'electron' units with dipoles");
-
-  // require an atom style with charge defined
-
-  if (!atom->q_flag && (ewald_order&(1<<1)))
-    error->all(FLERR,
-	"Invoking coulombic in pair style lj/long/dipole/long requires atom attribute q");
-  if (!atom->mu && (ewald_order&(1<<3)))
-    error->all(FLERR,"Pair lj/long/dipole/long requires atom attributes mu, torque");
-  if (!atom->torque && (ewald_order&(1<<3)))
-    error->all(FLERR,"Pair lj/long/dipole/long requires atom attributes mu, torque");
-
-  neighbor->request(this);
-
-  cut_coulsq = cut_coul * cut_coul;
-
-  // ensure use of KSpace long-range solver, set g_ewald
-
-  if (ewald_order&(1<<3)) {				// r^-1 kspace
-    if (force->kspace == NULL) 
-      error->all(FLERR,"Pair style is incompatible with KSpace style");
-    for (i=0; style3[i]&&strcmp(force->kspace_style, style3[i]); ++i);
-    if (!style3[i])
-      error->all(FLERR,"Pair style is incompatible with KSpace style");
-  }
-  if (ewald_order&(1<<6)) {				// r^-6 kspace
-    if (force->kspace == NULL) 
-      error->all(FLERR,"Pair style is incompatible with KSpace style");
-    for (i=0; style6[i]&&strcmp(force->kspace_style, style6[i]); ++i);
-    if (!style6[i])
-      error->all(FLERR,"Pair style is incompatible with KSpace style");
-  }
-  if (force->kspace) g_ewald = force->kspace->g_ewald;
-}
-
-/* ----------------------------------------------------------------------
-   neighbor callback to inform pair style of neighbor list to use
-   regular or rRESPA
-------------------------------------------------------------------------- */
-
-void PairLJLongDipoleLong::init_list(int id, NeighList *ptr)
-{
-  if (id == 0) list = ptr;
-  else if (id == 1) listinner = ptr;
-  else if (id == 2) listmiddle = ptr;
-  else if (id == 3) listouter = ptr;
-
-  if (id)
-    error->all(FLERR,"Pair style lj/long/dipole/long does not currently support respa");
-}
-
-/* ----------------------------------------------------------------------
-   init for one type pair i,j and corresponding j,i
-------------------------------------------------------------------------- */
-
-double PairLJLongDipoleLong::init_one(int i, int j)
-{
-  if ((ewald_order&(1<<6))||(setflag[i][j] == 0)) {
-    epsilon[i][j] = mix_energy(epsilon_read[i][i],epsilon_read[j][j],
-			       sigma_read[i][i],sigma_read[j][j]);
-    sigma[i][j] = mix_distance(sigma_read[i][i],sigma_read[j][j]);
-    if (ewald_order&(1<<6))
-      cut_lj[i][j] = cut_lj_global;
-    else
-      cut_lj[i][j] = mix_distance(cut_lj_read[i][i],cut_lj_read[j][j]);
-  }
-  else {
-    sigma[i][j] = sigma_read[i][j];
-    epsilon[i][j] = epsilon_read[i][j];
-    cut_lj[i][j] = cut_lj_read[i][j];
-  }
-
-  double cut = MAX(cut_lj[i][j], cut_coul);
-  cutsq[i][j] = cut*cut;
-  cut_ljsq[i][j] = cut_lj[i][j] * cut_lj[i][j];
-
-  lj1[i][j] = 48.0 * epsilon[i][j] * pow(sigma[i][j],12.0);
-  lj2[i][j] = 24.0 * epsilon[i][j] * pow(sigma[i][j],6.0);
-  lj3[i][j] = 4.0 * epsilon[i][j] * pow(sigma[i][j],12.0);
-  lj4[i][j] = 4.0 * epsilon[i][j] * pow(sigma[i][j],6.0);
-
-  // check interior rRESPA cutoff
-
-  //if (cut_respa && MIN(cut_lj[i][j],cut_coul) < cut_respa[3])
-    //error->all(FLERR,"Pair cutoff < Respa interior cutoff");
- 
-  if (offset_flag) {
-    double ratio = sigma[i][j] / cut_lj[i][j];
-    offset[i][j] = 4.0 * epsilon[i][j] * (pow(ratio,12.0) - pow(ratio,6.0));
-  } else offset[i][j] = 0.0;
-
-  cutsq[j][i] = cutsq[i][j];
-  cut_ljsq[j][i] = cut_ljsq[i][j];
-  lj1[j][i] = lj1[i][j];
-  lj2[j][i] = lj2[i][j];
-  lj3[j][i] = lj3[i][j];
-  lj4[j][i] = lj4[i][j];
-  offset[j][i] = offset[i][j];
-
-  return cut;
-}
-
-/* ----------------------------------------------------------------------
-   proc 0 writes to restart file
-------------------------------------------------------------------------- */
-
-void PairLJLongDipoleLong::write_restart(FILE *fp)
-{
-  write_restart_settings(fp);
-
-  int i,j;
-  for (i = 1; i <= atom->ntypes; i++)
-    for (j = i; j <= atom->ntypes; j++) {
-      fwrite(&setflag[i][j],sizeof(int),1,fp);
-      if (setflag[i][j]) {
-	fwrite(&epsilon_read[i][j],sizeof(double),1,fp);
-	fwrite(&sigma_read[i][j],sizeof(double),1,fp);
-	fwrite(&cut_lj_read[i][j],sizeof(double),1,fp);
-      }
-    }
-}
-
-/* ----------------------------------------------------------------------
-   proc 0 reads from restart file, bcasts
-------------------------------------------------------------------------- */
-
-void PairLJLongDipoleLong::read_restart(FILE *fp)
-{
-  read_restart_settings(fp);
-
-  allocate();
-
-  int i,j;
-  int me = comm->me;
-  for (i = 1; i <= atom->ntypes; i++)
-    for (j = i; j <= atom->ntypes; j++) {
-      if (me == 0) fread(&setflag[i][j],sizeof(int),1,fp);
-      MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world);
-      if (setflag[i][j]) {
-	if (me == 0) {
-	  fread(&epsilon_read[i][j],sizeof(double),1,fp);
-	  fread(&sigma_read[i][j],sizeof(double),1,fp);
-	  fread(&cut_lj_read[i][j],sizeof(double),1,fp);
-	}
-	MPI_Bcast(&epsilon_read[i][j],1,MPI_DOUBLE,0,world);
-	MPI_Bcast(&sigma_read[i][j],1,MPI_DOUBLE,0,world);
-	MPI_Bcast(&cut_lj_read[i][j],1,MPI_DOUBLE,0,world);
-      }
-    }
-}
-
-/* ----------------------------------------------------------------------
-   proc 0 writes to restart file
-------------------------------------------------------------------------- */
-
-void PairLJLongDipoleLong::write_restart_settings(FILE *fp)
-{
-  fwrite(&cut_lj_global,sizeof(double),1,fp);
-  fwrite(&cut_coul,sizeof(double),1,fp);
-  fwrite(&offset_flag,sizeof(int),1,fp);
-  fwrite(&mix_flag,sizeof(int),1,fp);
-  fwrite(&ewald_order,sizeof(int),1,fp);
-}
-
-/* ----------------------------------------------------------------------
-   proc 0 reads from restart file, bcasts
-------------------------------------------------------------------------- */
-
-void PairLJLongDipoleLong::read_restart_settings(FILE *fp)
-{
-  if (comm->me == 0) {
-    fread(&cut_lj_global,sizeof(double),1,fp);
-    fread(&cut_coul,sizeof(double),1,fp);
-    fread(&offset_flag,sizeof(int),1,fp);
-    fread(&mix_flag,sizeof(int),1,fp);
-    fread(&ewald_order,sizeof(int),1,fp);
-  }
-  MPI_Bcast(&cut_lj_global,1,MPI_DOUBLE,0,world);
-  MPI_Bcast(&cut_coul,1,MPI_DOUBLE,0,world);
-  MPI_Bcast(&offset_flag,1,MPI_INT,0,world);
-  MPI_Bcast(&mix_flag,1,MPI_INT,0,world);
-  MPI_Bcast(&ewald_order,1,MPI_INT,0,world);
-}
-
-/* ----------------------------------------------------------------------
-   compute pair interactions
-------------------------------------------------------------------------- */
-
-void PairLJLongDipoleLong::compute(int eflag, int vflag)
-{
-  double evdwl,ecoul,fpair;
-  evdwl = ecoul = 0.0;
-
-  if (eflag || vflag) ev_setup(eflag,vflag);
-  else evflag = vflag_fdotr = 0;
-  
-  double **x = atom->x, *x0 = x[0];
-  double **mu = atom->mu, *mu0 = mu[0], *imu, *jmu;
-  double **tq = atom->torque, *tq0 = tq[0], *tqi;
-  double **f = atom->f, *f0 = f[0], *fi = f0, fx, fy, fz;
-  double *q = atom->q, qi = 0, qj;
-  int *type = atom->type;
-  int nlocal = atom->nlocal;
-  double *special_coul = force->special_coul;
-  double *special_lj = force->special_lj;
-  int newton_pair = force->newton_pair;
-  double qqrd2e = force->qqrd2e;
-
-  int i, j;
-  int order1 = ewald_order&(1<<1), order3 = ewald_order&(1<<3),
-      order6 = ewald_order&(1<<6);
-  int *ineigh, *ineighn, *jneigh, *jneighn, typei, typej, ni;
-  double *cutsqi, *cut_ljsqi, *lj1i, *lj2i, *lj3i, *lj4i, *offseti;
-  double rsq, r2inv, force_coul, force_lj;
-  double g2 = g_ewald*g_ewald, g6 = g2*g2*g2, g8 = g6*g2;
-  double B0, B1, B2, B3, G0, G1, G2, mudi, mudj, muij;
-  vector force_d = VECTOR_NULL, ti = VECTOR_NULL, tj = VECTOR_NULL;
-  vector mui, muj, xi, d;
-  
-  double C1 = 2.0 * g_ewald / MY_PIS;
-  double C2 = 2.0 * g2 * C1;
-  double C3 = 2.0 * g2 * C2;
-
-  ineighn = (ineigh = list->ilist)+list->inum;
-
-  for (; ineighfirstneigh[i])+list->numneigh[i];
-
-    for (; jneigh= cutsqi[typej = type[j]]) continue;
-      r2inv = 1.0/rsq;
-
-      if (order3 && (rsq < cut_coulsq)) {		// dipole
-	memcpy(muj, jmu = mu0+(j<<2), sizeof(vector));
-	{						// series real space
-	  register double r = sqrt(rsq);
-	  register double x = g_ewald*r;
-	  register double f = exp(-x*x)*qqrd2e;
-
-	  B0 = 1.0/(1.0+EWALD_P*x);			// eqn 2.8
-	  B0 *= ((((A5*B0+A4)*B0+A3)*B0+A2)*B0+A1)*f/r;
-	  B1 = (B0 + C1 * f) * r2inv;
-	  B2 = (3.0*B1 + C2 * f) * r2inv;
-	  B3 = (5.0*B2 + C3 * f) * r2inv;
-
-	  mudi = mui[0]*d[0]+mui[1]*d[1]+mui[2]*d[2];
-	  mudj = muj[0]*d[0]+muj[1]*d[1]+muj[2]*d[2];
-	  muij = mui[0]*muj[0]+mui[1]*muj[1]+mui[2]*muj[2];
-	  G0 = qi*(qj = q[j]);				// eqn 2.10
-	  G1 = qi*mudj-qj*mudi+muij;
-	  G2 = -mudi*mudj;
-	  force_coul = G0*B1+G1*B2+G2*B3;
-	  
-	  mudi *= B2; mudj *= B2;			// torque contribs
-	  ti[0] = mudj*d[0]+(qj*d[0]-muj[0])*B1;
-	  ti[1] = mudj*d[1]+(qj*d[1]-muj[1])*B1;
-	  ti[2] = mudj*d[2]+(qj*d[2]-muj[2])*B1;
-
-	  if (newton_pair || j < nlocal) {
-	    tj[0] = mudi*d[0]-(qi*d[0]+mui[0])*B1;
-	    tj[1] = mudi*d[1]-(qi*d[1]+mui[1])*B1;
-	    tj[2] = mudi*d[2]-(qi*d[2]+mui[2])*B1;
-	  }
-
-	  if (eflag) ecoul = G0*B0+G1*B1+G2*B2;
-	  if (ni > 0) {					// adj part, eqn 2.13
-	    force_coul -= (f = qqrd2e*(1.0-special_coul[ni])/r)*(
-	       	(3.0*G1+15.0*G2*r2inv)*r2inv+G0)*r2inv;
-	    if (eflag)
-	      ecoul -= f*((G1+3.0*G2*r2inv)*r2inv+G0);
-	    B1 -= f*r2inv;
-	  }
-	  B0 = mudj+qj*B1; B3 = -qi*B1+mudi;		// position independent
-      if (ni > 0) B0 -= f*3.0*mudj*r2inv*r2inv/B2;
-      if (ni > 0) B3 -= f*3.0*mudi*r2inv*r2inv/B2;
-	  force_d[0] = B0*mui[0]+B3*muj[0];		// force contribs
-	  force_d[1] = B0*mui[1]+B3*muj[1];
-	  force_d[2] = B0*mui[2]+B3*muj[2];
-      if (ni > 0) {
-	    ti[0] -= f*(3.0*mudj*r2inv*r2inv*d[0]/B2+(qj*r2inv*d[0]-muj[0]*r2inv));
-	    ti[1] -= f*(3.0*mudj*r2inv*r2inv*d[1]/B2+(qj*r2inv*d[1]-muj[1]*r2inv));
-	    ti[2] -= f*(3.0*mudj*r2inv*r2inv*d[2]/B2+(qj*r2inv*d[2]-muj[2]*r2inv));
-	    if (newton_pair || j < nlocal) {
-	      tj[0] -= f*(3.0*mudi*r2inv*r2inv*d[0]/B2-(qi*r2inv*d[0]+mui[0]*r2inv));
-	      tj[1] -= f*(3.0*mudi*r2inv*r2inv*d[1]/B2-(qi*r2inv*d[1]+mui[1]*r2inv));
-	      tj[2] -= f*(3.0*mudi*r2inv*r2inv*d[2]/B2-(qi*r2inv*d[2]+mui[2]*r2inv));
-	    }
-      }
-	}						// table real space
-      } else {
-	force_coul = ecoul = 0.0;
-	memset(force_d, 0, 3*sizeof(double));
-      }
-
-      if (rsq < cut_ljsqi[typej]) {			// lj
-       	if (order6) {					// long-range lj
-	  register double rn = r2inv*r2inv*r2inv;
-	  register double x2 = g2*rsq, a2 = 1.0/x2;
-	  x2 = a2*exp(-x2)*lj4i[typej];
-	  if (ni < 0) {
-	    force_lj =
-	      (rn*=rn)*lj1i[typej]-g8*(((6.0*a2+6.0)*a2+3.0)*a2+1.0)*x2*rsq;
-	    if (eflag) evdwl = rn*lj3i[typej]-g6*((a2+1.0)*a2+0.5)*x2;
-	  }
-	  else {					// special case
-	    register double f = special_lj[ni], t = rn*(1.0-f);
-	    force_lj = f*(rn *= rn)*lj1i[typej]-
-	      g8*(((6.0*a2+6.0)*a2+3.0)*a2+1.0)*x2*rsq+t*lj2i[typej];
-	    if (eflag) evdwl = 
-		f*rn*lj3i[typej]-g6*((a2+1.0)*a2+0.5)*x2+t*lj4i[typej];
-	  }
-	}
-	else {						// cut lj
-	  register double rn = r2inv*r2inv*r2inv;
-	  if (ni < 0) {
-	    force_lj = rn*(rn*lj1i[typej]-lj2i[typej]);
-	    if (eflag) evdwl = rn*(rn*lj3i[typej]-lj4i[typej])-offseti[typej];
-	  }
-	  else {					// special case
-	    register double f = special_lj[ni];
-	    force_lj = f*rn*(rn*lj1i[typej]-lj2i[typej]);
-	    if (eflag) evdwl = f*(
-		rn*(rn*lj3i[typej]-lj4i[typej])-offseti[typej]);
-	  }
-	}
-	force_lj *= r2inv;
-      }
-      else force_lj = evdwl = 0.0;
-
-      fpair = force_coul+force_lj;			// force
-      if (newton_pair || j < nlocal) {
-	register double *fj = f0+(j+(j<<1));
-	fi[0] += fx = d[0]*fpair+force_d[0]; fj[0] -= fx;
-	fi[1] += fy = d[1]*fpair+force_d[1]; fj[1] -= fy;
-	fi[2] += fz = d[2]*fpair+force_d[2]; fj[2] -= fz;
-	tqi[0] += mui[1]*ti[2]-mui[2]*ti[1];		// torque
-	tqi[1] += mui[2]*ti[0]-mui[0]*ti[2];
-	tqi[2] += mui[0]*ti[1]-mui[1]*ti[0];
-	register double *tqj = tq0+(j+(j<<1));
-	tqj[0] += muj[1]*tj[2]-muj[2]*tj[1];
-	tqj[1] += muj[2]*tj[0]-muj[0]*tj[2];
-	tqj[2] += muj[0]*tj[1]-muj[1]*tj[0];
-      }
-      else {
-	fi[0] += fx = d[0]*fpair+force_d[0];		// force
-	fi[1] += fy = d[1]*fpair+force_d[1];
-	fi[2] += fz = d[2]*fpair+force_d[2];
-	tqi[0] += mui[1]*ti[2]-mui[2]*ti[1];		// torque
-	tqi[1] += mui[2]*ti[0]-mui[0]*ti[2];
-	tqi[2] += mui[0]*ti[1]-mui[1]*ti[0];
-      }
-
-      if (evflag) ev_tally_xyz(i,j,nlocal,newton_pair,
-			   evdwl,ecoul,fx,fy,fz,d[0],d[1],d[2]);
-    }
-  }
-
-  if (vflag_fdotr) virial_fdotr_compute();
-}
-
-/* ---------------------------------------------------------------------- */
-
-/*
-double PairLJLongDipoleLong::single(int i, int j, int itype, int jtype,
-			    double rsq, double factor_coul, double factor_lj,
-			    double &fforce)
-{
-  double r6inv, force_coul, force_lj;
-  double g2 = g_ewald*g_ewald, g6 = g2*g2*g2, g8 = g6*g2, *q = atom->q;
-
-  double eng = 0.0;
-  double r2inv = 1.0/rsq;
-
-  if ((ewald_order&(1<<3)) && (rsq < cut_coulsq)) {	// coulombic
-    double *mui = atom->mu[i], *muj = atom->mu[j];
-    double *xi = atom->x[i], *xj = atom->x[j];
-    double qi = q[i], qj = q[j];
-    double G0, G1, G2, B0, B1, B2, B3, mudi, mudj, muij;
-    vector d = {xi[0]-xj[0], xi[1]-xj[1], xi[2]-xj[2]};
-    {							// series real space
-      register double r = sqrt(rsq);
-      register double x = g_ewald*r;
-      register double f = exp(-x*x)*qqrd2e;
-
-      B0 = 1.0/(1.0+EWALD_P*x);			// eqn 2.8
-      B0 *= ((((A5*B0+A4)*B0+A3)*B0+A2)*B0+A1)*f/r;
-      B1 = (B0 + C1 * f) * r2inv;
-      B2 = (3.0*B1 + C2 * f) * r2inv;
-      B3 = (5.0*B2 + C3 * f) * r2inv;
-
-      mudi = mui[0]*d[0]+mui[1]*d[1]+mui[2]*d[2];
-      mudj = muj[0]*d[0]+muj[1]*d[1]+muj[2]*d[2];
-      muij = mui[0]*muj[0]+mui[1]*muj[1]+mui[2]*muj[2];
-      G0 = qi*(qj = q[j]);				// eqn 2.10
-      G1 = qi*mudj-qj*mudi+muij;
-      G2 = -mudi*mudj;
-      force_coul = G0*B1+G1*B2+G2*B3;
-	  
-      eng += G0*B0+G1*B1+G2*B2;	
-      if (factor_coul < 1.0) {			      	// adj part, eqn 2.13
-	force_coul -= (f = force->qqrd2e*(1.0-factor_coul)/r)*(
-	    (3.0*G1+6.0*muij+15.0*G2*r2inv)*r2inv+G0);
-	eng -= f*((G1+3.0*G2*r2inv)*r2inv+G0);
-	B1 -= f*r2inv;
-      }
-      B0 = mudj*B2-qj*B1; B3 = qi*B1+mudi*B2;		// position independent
-      //force_d[0] = B0*mui[0]+B3*muj[0];		// force contributions
-      //force_d[1] = B0*mui[1]+B3*muj[1];
-      //force_d[2] = B0*mui[2]+B3*muj[2];
-    }							// table real space
-  }
-  else force_coul = 0.0;
-
-  if (rsq < cut_ljsq[itype][jtype]) {			// lennard-jones
-    r6inv = r2inv*r2inv*r2inv;
-    if (ewald_order&0x40) {				// long-range
-      register double x2 = g2*rsq, a2 = 1.0/x2, t = r6inv*(1.0-factor_lj);
-      x2 = a2*exp(-x2)*lj4[itype][jtype];
-      force_lj = factor_lj*(r6inv *= r6inv)*lj1[itype][jtype]-
-       	g8*(((6.0*a2+6.0)*a2+3.0)*a2+a2)*x2*rsq+t*lj2[itype][jtype];
-      eng += factor_lj*r6inv*lj3[itype][jtype]-
-	g6*((a2+1.0)*a2+0.5)*x2+t*lj4[itype][jtype];
-    }
-    else {						// cut
-      force_lj = factor_lj*r6inv*(lj1[itype][jtype]*r6inv-lj2[itype][jtype]);
-      eng += factor_lj*(r6inv*(r6inv*lj3[itype][jtype]-
-	    lj4[itype][jtype])-offset[itype][jtype]);
-    }
-  } 
-  else force_lj = 0.0;
-
-  fforce = (force_coul+force_lj)*r2inv;
-  return eng;
-}
-*/
-
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+-------------------------------------------------------------------------
+
+/* ----------------------------------------------------------------------
+   Contributing author: Pieter J. in 't Veld and Stan Moore (Sandia)
+------------------------------------------------------------------------- */
+
+#include "math.h"
+#include "stdio.h"
+#include "stdlib.h"
+#include "string.h"
+#include "math_const.h"
+#include "math_vector.h"
+#include "pair_lj_long_dipole_long.h"
+#include "atom.h"
+#include "comm.h"
+#include "neighbor.h"
+#include "neigh_list.h"
+#include "neigh_request.h"
+#include "force.h"
+#include "kspace.h"
+#include "update.h"
+#include "integrate.h"
+#include "respa.h"
+#include "memory.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+using namespace MathConst;
+
+#define EWALD_F   1.12837917
+#define EWALD_P   0.3275911
+#define A1        0.254829592
+#define A2       -0.284496736
+#define A3        1.421413741
+#define A4       -1.453152027
+#define A5        1.061405429
+
+// ----------------------------------------------------------------------
+
+PairLJLongDipoleLong::PairLJLongDipoleLong(LAMMPS *lmp) : Pair(lmp)
+{
+  dispersionflag = ewaldflag = dipoleflag = 1;
+  respa_enable = 0;
+  single_enable = 0;
+}
+
+// ----------------------------------------------------------------------
+// global settings
+// ----------------------------------------------------------------------
+
+#define PAIR_ILLEGAL	"Illegal pair_style lj/long/dipole/long command"
+#define PAIR_CUTOFF	"Only one cut-off allowed when requesting all long"
+#define PAIR_MISSING	"Cut-offs missing in pair_style lj/long/dipole/long"
+#define PAIR_COUL_CUT	"Coulombic cut not supported in pair_style lj/long/dipole/long"
+#define PAIR_LARGEST	"Using largest cut-off for lj/long/dipole/long long long"
+#define PAIR_MIX	"Geometric mixing assumed for 1/r^6 coefficients"
+
+void PairLJLongDipoleLong::options(char **arg, int order)
+{
+  const char *option[] = {"long", "cut", "off", NULL};
+  int i;
+
+  if (!*arg) error->all(FLERR,PAIR_ILLEGAL);
+  for (i=0; option[i]&&strcmp(arg[0], option[i]); ++i);
+  switch (i) {
+    default: error->all(FLERR,PAIR_ILLEGAL);
+    case 0: ewald_order |= 1<all(FLERR,"Illegal pair_style command");
+
+  ewald_off = 0;
+  ewald_order = 0;
+  options(arg, 6);
+  options(++arg, 3);
+  options(arg, 1);
+  if (!comm->me && ewald_order&(1<<6))
+    error->warning(FLERR,PAIR_MIX);
+  if (!comm->me && ewald_order==((1<<3)|(1<<6)))
+    error->warning(FLERR,PAIR_LARGEST);
+  if (!*(++arg))
+    error->all(FLERR,PAIR_MISSING);
+  if (!((ewald_order^ewald_off)&(1<<3)))
+    error->all(FLERR,PAIR_COUL_CUT);
+  cut_lj_global = force->numeric(FLERR,*(arg++));
+  if (narg == 4 && (ewald_order==74))
+    error->all(FLERR,PAIR_CUTOFF);
+  if (narg == 4) cut_coul = force->numeric(FLERR,*(arg++));
+  else cut_coul = cut_lj_global;
+
+  if (allocated) {					// reset explicit cuts
+    int i,j;
+    for (i = 1; i <= atom->ntypes; i++)
+      for (j = i+1; j <= atom->ntypes; j++)
+	if (setflag[i][j]) cut_lj[i][j] = cut_lj_global;
+  }
+}
+
+// ----------------------------------------------------------------------
+// free all arrays
+// ----------------------------------------------------------------------
+
+PairLJLongDipoleLong::~PairLJLongDipoleLong()
+{
+  if (allocated) {
+    memory->destroy(setflag);
+    memory->destroy(cutsq);
+
+    memory->destroy(cut_lj_read);
+    memory->destroy(cut_lj);
+    memory->destroy(cut_ljsq);
+    memory->destroy(epsilon_read);
+    memory->destroy(epsilon);
+    memory->destroy(sigma_read);
+    memory->destroy(sigma);
+    memory->destroy(lj1);
+    memory->destroy(lj2);
+    memory->destroy(lj3);
+    memory->destroy(lj4);
+    memory->destroy(offset);
+  }
+  //if (ftable) free_tables();
+}
+
+/* ----------------------------------------------------------------------
+   allocate all arrays
+------------------------------------------------------------------------- */
+
+void PairLJLongDipoleLong::allocate()
+{
+  allocated = 1;
+  int n = atom->ntypes;
+
+  memory->create(setflag,n+1,n+1,"pair:setflag");
+  for (int i = 1; i <= n; i++)
+    for (int j = i; j <= n; j++)
+      setflag[i][j] = 0;
+
+  memory->create(cutsq,n+1,n+1,"pair:cutsq");
+
+  memory->create(cut_lj_read,n+1,n+1,"pair:cut_lj_read");
+  memory->create(cut_lj,n+1,n+1,"pair:cut_lj");
+  memory->create(cut_ljsq,n+1,n+1,"pair:cut_ljsq");
+  memory->create(epsilon_read,n+1,n+1,"pair:epsilon_read");
+  memory->create(epsilon,n+1,n+1,"pair:epsilon");
+  memory->create(sigma_read,n+1,n+1,"pair:sigma_read");
+  memory->create(sigma,n+1,n+1,"pair:sigma");
+  memory->create(lj1,n+1,n+1,"pair:lj1");
+  memory->create(lj2,n+1,n+1,"pair:lj2");
+  memory->create(lj3,n+1,n+1,"pair:lj3");
+  memory->create(lj4,n+1,n+1,"pair:lj4");
+  memory->create(offset,n+1,n+1,"pair:offset");
+}
+
+/* ----------------------------------------------------------------------
+   extract protected data from object
+------------------------------------------------------------------------- */
+
+void *PairLJLongDipoleLong::extract(const char *id, int &dim)
+{
+  const char *ids[] = {
+    "B", "sigma", "epsilon", "ewald_order", "ewald_cut", "ewald_mix",
+    "cut_coul", "cut_vdwl", NULL};
+  void *ptrs[] = {
+    lj4, sigma, epsilon, &ewald_order, &cut_coul, &mix_flag, &cut_coul, 
+    &cut_lj_global, NULL};
+  int i;
+
+  for (i=0; ids[i]&&strcmp(ids[i], id); ++i);
+  if (i <= 2) dim = 2;
+  else dim = 0;
+  return ptrs[i];
+}
+
+/* ----------------------------------------------------------------------
+   set coeffs for one or more type pairs
+------------------------------------------------------------------------- */
+
+void PairLJLongDipoleLong::coeff(int narg, char **arg)
+{
+  if (narg < 4 || narg > 5) error->all(FLERR,"Incorrect args for pair coefficients");
+  if (!allocated) allocate();
+
+  int ilo,ihi,jlo,jhi;
+  force->bounds(arg[0],atom->ntypes,ilo,ihi);
+  force->bounds(arg[1],atom->ntypes,jlo,jhi);
+
+  double epsilon_one = force->numeric(FLERR,arg[2]);
+  double sigma_one = force->numeric(FLERR,arg[3]);
+
+  double cut_lj_one = cut_lj_global;
+  if (narg == 5) cut_lj_one = force->numeric(FLERR,arg[4]);
+
+  int count = 0;
+  for (int i = ilo; i <= ihi; i++) {
+    for (int j = MAX(jlo,i); j <= jhi; j++) {
+      epsilon_read[i][j] = epsilon_one;
+      sigma_read[i][j] = sigma_one;
+      cut_lj_read[i][j] = cut_lj_one;
+      setflag[i][j] = 1;
+      count++;
+    }
+  }
+
+  if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
+}
+
+/* ----------------------------------------------------------------------
+   init specific to this pair style
+------------------------------------------------------------------------- */
+
+void PairLJLongDipoleLong::init_style()
+{
+  const char *style3[] = {"ewald/disp", NULL};
+  const char *style6[] = {"ewald/disp", NULL};
+  int i;
+
+  if (strcmp(update->unit_style,"electron") == 0)
+    error->all(FLERR,"Cannot (yet) use 'electron' units with dipoles");
+
+  // require an atom style with charge defined
+
+  if (!atom->q_flag && (ewald_order&(1<<1)))
+    error->all(FLERR,
+	"Invoking coulombic in pair style lj/long/dipole/long requires atom attribute q");
+  if (!atom->mu && (ewald_order&(1<<3)))
+    error->all(FLERR,"Pair lj/long/dipole/long requires atom attributes mu, torque");
+  if (!atom->torque && (ewald_order&(1<<3)))
+    error->all(FLERR,"Pair lj/long/dipole/long requires atom attributes mu, torque");
+
+  neighbor->request(this);
+
+  cut_coulsq = cut_coul * cut_coul;
+
+  // ensure use of KSpace long-range solver, set g_ewald
+
+  if (ewald_order&(1<<3)) {				// r^-1 kspace
+    if (force->kspace == NULL) 
+      error->all(FLERR,"Pair style is incompatible with KSpace style");
+    for (i=0; style3[i]&&strcmp(force->kspace_style, style3[i]); ++i);
+    if (!style3[i])
+      error->all(FLERR,"Pair style is incompatible with KSpace style");
+  }
+  if (ewald_order&(1<<6)) {				// r^-6 kspace
+    if (force->kspace == NULL) 
+      error->all(FLERR,"Pair style is incompatible with KSpace style");
+    for (i=0; style6[i]&&strcmp(force->kspace_style, style6[i]); ++i);
+    if (!style6[i])
+      error->all(FLERR,"Pair style is incompatible with KSpace style");
+  }
+  if (force->kspace) g_ewald = force->kspace->g_ewald;
+}
+
+/* ----------------------------------------------------------------------
+   neighbor callback to inform pair style of neighbor list to use
+   regular or rRESPA
+------------------------------------------------------------------------- */
+
+void PairLJLongDipoleLong::init_list(int id, NeighList *ptr)
+{
+  if (id == 0) list = ptr;
+  else if (id == 1) listinner = ptr;
+  else if (id == 2) listmiddle = ptr;
+  else if (id == 3) listouter = ptr;
+
+  if (id)
+    error->all(FLERR,"Pair style lj/long/dipole/long does not currently support respa");
+}
+
+/* ----------------------------------------------------------------------
+   init for one type pair i,j and corresponding j,i
+------------------------------------------------------------------------- */
+
+double PairLJLongDipoleLong::init_one(int i, int j)
+{
+  if ((ewald_order&(1<<6))||(setflag[i][j] == 0)) {
+    epsilon[i][j] = mix_energy(epsilon_read[i][i],epsilon_read[j][j],
+			       sigma_read[i][i],sigma_read[j][j]);
+    sigma[i][j] = mix_distance(sigma_read[i][i],sigma_read[j][j]);
+    if (ewald_order&(1<<6))
+      cut_lj[i][j] = cut_lj_global;
+    else
+      cut_lj[i][j] = mix_distance(cut_lj_read[i][i],cut_lj_read[j][j]);
+  }
+  else {
+    sigma[i][j] = sigma_read[i][j];
+    epsilon[i][j] = epsilon_read[i][j];
+    cut_lj[i][j] = cut_lj_read[i][j];
+  }
+
+  double cut = MAX(cut_lj[i][j], cut_coul);
+  cutsq[i][j] = cut*cut;
+  cut_ljsq[i][j] = cut_lj[i][j] * cut_lj[i][j];
+
+  lj1[i][j] = 48.0 * epsilon[i][j] * pow(sigma[i][j],12.0);
+  lj2[i][j] = 24.0 * epsilon[i][j] * pow(sigma[i][j],6.0);
+  lj3[i][j] = 4.0 * epsilon[i][j] * pow(sigma[i][j],12.0);
+  lj4[i][j] = 4.0 * epsilon[i][j] * pow(sigma[i][j],6.0);
+
+  // check interior rRESPA cutoff
+
+  //if (cut_respa && MIN(cut_lj[i][j],cut_coul) < cut_respa[3])
+    //error->all(FLERR,"Pair cutoff < Respa interior cutoff");
+ 
+  if (offset_flag) {
+    double ratio = sigma[i][j] / cut_lj[i][j];
+    offset[i][j] = 4.0 * epsilon[i][j] * (pow(ratio,12.0) - pow(ratio,6.0));
+  } else offset[i][j] = 0.0;
+
+  cutsq[j][i] = cutsq[i][j];
+  cut_ljsq[j][i] = cut_ljsq[i][j];
+  lj1[j][i] = lj1[i][j];
+  lj2[j][i] = lj2[i][j];
+  lj3[j][i] = lj3[i][j];
+  lj4[j][i] = lj4[i][j];
+  offset[j][i] = offset[i][j];
+
+  return cut;
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes to restart file
+------------------------------------------------------------------------- */
+
+void PairLJLongDipoleLong::write_restart(FILE *fp)
+{
+  write_restart_settings(fp);
+
+  int i,j;
+  for (i = 1; i <= atom->ntypes; i++)
+    for (j = i; j <= atom->ntypes; j++) {
+      fwrite(&setflag[i][j],sizeof(int),1,fp);
+      if (setflag[i][j]) {
+	fwrite(&epsilon_read[i][j],sizeof(double),1,fp);
+	fwrite(&sigma_read[i][j],sizeof(double),1,fp);
+	fwrite(&cut_lj_read[i][j],sizeof(double),1,fp);
+      }
+    }
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 reads from restart file, bcasts
+------------------------------------------------------------------------- */
+
+void PairLJLongDipoleLong::read_restart(FILE *fp)
+{
+  read_restart_settings(fp);
+
+  allocate();
+
+  int i,j;
+  int me = comm->me;
+  for (i = 1; i <= atom->ntypes; i++)
+    for (j = i; j <= atom->ntypes; j++) {
+      if (me == 0) fread(&setflag[i][j],sizeof(int),1,fp);
+      MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world);
+      if (setflag[i][j]) {
+	if (me == 0) {
+	  fread(&epsilon_read[i][j],sizeof(double),1,fp);
+	  fread(&sigma_read[i][j],sizeof(double),1,fp);
+	  fread(&cut_lj_read[i][j],sizeof(double),1,fp);
+	}
+	MPI_Bcast(&epsilon_read[i][j],1,MPI_DOUBLE,0,world);
+	MPI_Bcast(&sigma_read[i][j],1,MPI_DOUBLE,0,world);
+	MPI_Bcast(&cut_lj_read[i][j],1,MPI_DOUBLE,0,world);
+      }
+    }
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes to restart file
+------------------------------------------------------------------------- */
+
+void PairLJLongDipoleLong::write_restart_settings(FILE *fp)
+{
+  fwrite(&cut_lj_global,sizeof(double),1,fp);
+  fwrite(&cut_coul,sizeof(double),1,fp);
+  fwrite(&offset_flag,sizeof(int),1,fp);
+  fwrite(&mix_flag,sizeof(int),1,fp);
+  fwrite(&ewald_order,sizeof(int),1,fp);
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 reads from restart file, bcasts
+------------------------------------------------------------------------- */
+
+void PairLJLongDipoleLong::read_restart_settings(FILE *fp)
+{
+  if (comm->me == 0) {
+    fread(&cut_lj_global,sizeof(double),1,fp);
+    fread(&cut_coul,sizeof(double),1,fp);
+    fread(&offset_flag,sizeof(int),1,fp);
+    fread(&mix_flag,sizeof(int),1,fp);
+    fread(&ewald_order,sizeof(int),1,fp);
+  }
+  MPI_Bcast(&cut_lj_global,1,MPI_DOUBLE,0,world);
+  MPI_Bcast(&cut_coul,1,MPI_DOUBLE,0,world);
+  MPI_Bcast(&offset_flag,1,MPI_INT,0,world);
+  MPI_Bcast(&mix_flag,1,MPI_INT,0,world);
+  MPI_Bcast(&ewald_order,1,MPI_INT,0,world);
+}
+
+/* ----------------------------------------------------------------------
+   compute pair interactions
+------------------------------------------------------------------------- */
+
+void PairLJLongDipoleLong::compute(int eflag, int vflag)
+{
+  double evdwl,ecoul,fpair;
+  evdwl = ecoul = 0.0;
+
+  if (eflag || vflag) ev_setup(eflag,vflag);
+  else evflag = vflag_fdotr = 0;
+  
+  double **x = atom->x, *x0 = x[0];
+  double **mu = atom->mu, *mu0 = mu[0], *imu, *jmu;
+  double **tq = atom->torque, *tq0 = tq[0], *tqi;
+  double **f = atom->f, *f0 = f[0], *fi = f0, fx, fy, fz;
+  double *q = atom->q, qi = 0, qj;
+  int *type = atom->type;
+  int nlocal = atom->nlocal;
+  double *special_coul = force->special_coul;
+  double *special_lj = force->special_lj;
+  int newton_pair = force->newton_pair;
+  double qqrd2e = force->qqrd2e;
+
+  int i, j;
+  int order1 = ewald_order&(1<<1), order3 = ewald_order&(1<<3),
+      order6 = ewald_order&(1<<6);
+  int *ineigh, *ineighn, *jneigh, *jneighn, typei, typej, ni;
+  double *cutsqi, *cut_ljsqi, *lj1i, *lj2i, *lj3i, *lj4i, *offseti;
+  double rsq, r2inv, force_coul, force_lj;
+  double g2 = g_ewald*g_ewald, g6 = g2*g2*g2, g8 = g6*g2;
+  double B0, B1, B2, B3, G0, G1, G2, mudi, mudj, muij;
+  vector force_d = VECTOR_NULL, ti = VECTOR_NULL, tj = VECTOR_NULL;
+  vector mui, muj, xi, d;
+  
+  double C1 = 2.0 * g_ewald / MY_PIS;
+  double C2 = 2.0 * g2 * C1;
+  double C3 = 2.0 * g2 * C2;
+
+  ineighn = (ineigh = list->ilist)+list->inum;
+
+  for (; ineighfirstneigh[i])+list->numneigh[i];
+
+    for (; jneigh= cutsqi[typej = type[j]]) continue;
+      r2inv = 1.0/rsq;
+
+      if (order3 && (rsq < cut_coulsq)) {		// dipole
+	memcpy(muj, jmu = mu0+(j<<2), sizeof(vector));
+	{						// series real space
+	  register double r = sqrt(rsq);
+	  register double x = g_ewald*r;
+	  register double f = exp(-x*x)*qqrd2e;
+
+	  B0 = 1.0/(1.0+EWALD_P*x);			// eqn 2.8
+	  B0 *= ((((A5*B0+A4)*B0+A3)*B0+A2)*B0+A1)*f/r;
+	  B1 = (B0 + C1 * f) * r2inv;
+	  B2 = (3.0*B1 + C2 * f) * r2inv;
+	  B3 = (5.0*B2 + C3 * f) * r2inv;
+
+	  mudi = mui[0]*d[0]+mui[1]*d[1]+mui[2]*d[2];
+	  mudj = muj[0]*d[0]+muj[1]*d[1]+muj[2]*d[2];
+	  muij = mui[0]*muj[0]+mui[1]*muj[1]+mui[2]*muj[2];
+	  G0 = qi*(qj = q[j]);				// eqn 2.10
+	  G1 = qi*mudj-qj*mudi+muij;
+	  G2 = -mudi*mudj;
+	  force_coul = G0*B1+G1*B2+G2*B3;
+	  
+	  mudi *= B2; mudj *= B2;			// torque contribs
+	  ti[0] = mudj*d[0]+(qj*d[0]-muj[0])*B1;
+	  ti[1] = mudj*d[1]+(qj*d[1]-muj[1])*B1;
+	  ti[2] = mudj*d[2]+(qj*d[2]-muj[2])*B1;
+
+	  if (newton_pair || j < nlocal) {
+	    tj[0] = mudi*d[0]-(qi*d[0]+mui[0])*B1;
+	    tj[1] = mudi*d[1]-(qi*d[1]+mui[1])*B1;
+	    tj[2] = mudi*d[2]-(qi*d[2]+mui[2])*B1;
+	  }
+
+	  if (eflag) ecoul = G0*B0+G1*B1+G2*B2;
+	  if (ni > 0) {					// adj part, eqn 2.13
+	    force_coul -= (f = qqrd2e*(1.0-special_coul[ni])/r)*(
+	       	(3.0*G1+15.0*G2*r2inv)*r2inv+G0)*r2inv;
+	    if (eflag)
+	      ecoul -= f*((G1+3.0*G2*r2inv)*r2inv+G0);
+	    B1 -= f*r2inv;
+	  }
+	  B0 = mudj+qj*B1; B3 = -qi*B1+mudi;		// position independent
+      if (ni > 0) B0 -= f*3.0*mudj*r2inv*r2inv/B2;
+      if (ni > 0) B3 -= f*3.0*mudi*r2inv*r2inv/B2;
+	  force_d[0] = B0*mui[0]+B3*muj[0];		// force contribs
+	  force_d[1] = B0*mui[1]+B3*muj[1];
+	  force_d[2] = B0*mui[2]+B3*muj[2];
+      if (ni > 0) {
+	    ti[0] -= f*(3.0*mudj*r2inv*r2inv*d[0]/B2+(qj*r2inv*d[0]-muj[0]*r2inv));
+	    ti[1] -= f*(3.0*mudj*r2inv*r2inv*d[1]/B2+(qj*r2inv*d[1]-muj[1]*r2inv));
+	    ti[2] -= f*(3.0*mudj*r2inv*r2inv*d[2]/B2+(qj*r2inv*d[2]-muj[2]*r2inv));
+	    if (newton_pair || j < nlocal) {
+	      tj[0] -= f*(3.0*mudi*r2inv*r2inv*d[0]/B2-(qi*r2inv*d[0]+mui[0]*r2inv));
+	      tj[1] -= f*(3.0*mudi*r2inv*r2inv*d[1]/B2-(qi*r2inv*d[1]+mui[1]*r2inv));
+	      tj[2] -= f*(3.0*mudi*r2inv*r2inv*d[2]/B2-(qi*r2inv*d[2]+mui[2]*r2inv));
+	    }
+      }
+	}						// table real space
+      } else {
+	force_coul = ecoul = 0.0;
+	memset(force_d, 0, 3*sizeof(double));
+      }
+
+      if (rsq < cut_ljsqi[typej]) {			// lj
+       	if (order6) {					// long-range lj
+	  register double rn = r2inv*r2inv*r2inv;
+	  register double x2 = g2*rsq, a2 = 1.0/x2;
+	  x2 = a2*exp(-x2)*lj4i[typej];
+	  if (ni < 0) {
+	    force_lj =
+	      (rn*=rn)*lj1i[typej]-g8*(((6.0*a2+6.0)*a2+3.0)*a2+1.0)*x2*rsq;
+	    if (eflag) evdwl = rn*lj3i[typej]-g6*((a2+1.0)*a2+0.5)*x2;
+	  }
+	  else {					// special case
+	    register double f = special_lj[ni], t = rn*(1.0-f);
+	    force_lj = f*(rn *= rn)*lj1i[typej]-
+	      g8*(((6.0*a2+6.0)*a2+3.0)*a2+1.0)*x2*rsq+t*lj2i[typej];
+	    if (eflag) evdwl = 
+		f*rn*lj3i[typej]-g6*((a2+1.0)*a2+0.5)*x2+t*lj4i[typej];
+	  }
+	}
+	else {						// cut lj
+	  register double rn = r2inv*r2inv*r2inv;
+	  if (ni < 0) {
+	    force_lj = rn*(rn*lj1i[typej]-lj2i[typej]);
+	    if (eflag) evdwl = rn*(rn*lj3i[typej]-lj4i[typej])-offseti[typej];
+	  }
+	  else {					// special case
+	    register double f = special_lj[ni];
+	    force_lj = f*rn*(rn*lj1i[typej]-lj2i[typej]);
+	    if (eflag) evdwl = f*(
+		rn*(rn*lj3i[typej]-lj4i[typej])-offseti[typej]);
+	  }
+	}
+	force_lj *= r2inv;
+      }
+      else force_lj = evdwl = 0.0;
+
+      fpair = force_coul+force_lj;			// force
+      if (newton_pair || j < nlocal) {
+	register double *fj = f0+(j+(j<<1));
+	fi[0] += fx = d[0]*fpair+force_d[0]; fj[0] -= fx;
+	fi[1] += fy = d[1]*fpair+force_d[1]; fj[1] -= fy;
+	fi[2] += fz = d[2]*fpair+force_d[2]; fj[2] -= fz;
+	tqi[0] += mui[1]*ti[2]-mui[2]*ti[1];		// torque
+	tqi[1] += mui[2]*ti[0]-mui[0]*ti[2];
+	tqi[2] += mui[0]*ti[1]-mui[1]*ti[0];
+	register double *tqj = tq0+(j+(j<<1));
+	tqj[0] += muj[1]*tj[2]-muj[2]*tj[1];
+	tqj[1] += muj[2]*tj[0]-muj[0]*tj[2];
+	tqj[2] += muj[0]*tj[1]-muj[1]*tj[0];
+      }
+      else {
+	fi[0] += fx = d[0]*fpair+force_d[0];		// force
+	fi[1] += fy = d[1]*fpair+force_d[1];
+	fi[2] += fz = d[2]*fpair+force_d[2];
+	tqi[0] += mui[1]*ti[2]-mui[2]*ti[1];		// torque
+	tqi[1] += mui[2]*ti[0]-mui[0]*ti[2];
+	tqi[2] += mui[0]*ti[1]-mui[1]*ti[0];
+      }
+
+      if (evflag) ev_tally_xyz(i,j,nlocal,newton_pair,
+			   evdwl,ecoul,fx,fy,fz,d[0],d[1],d[2]);
+    }
+  }
+
+  if (vflag_fdotr) virial_fdotr_compute();
+}
+
+/* ---------------------------------------------------------------------- */
+
+/*
+double PairLJLongDipoleLong::single(int i, int j, int itype, int jtype,
+			    double rsq, double factor_coul, double factor_lj,
+			    double &fforce)
+{
+  double r6inv, force_coul, force_lj;
+  double g2 = g_ewald*g_ewald, g6 = g2*g2*g2, g8 = g6*g2, *q = atom->q;
+
+  double eng = 0.0;
+  double r2inv = 1.0/rsq;
+
+  if ((ewald_order&(1<<3)) && (rsq < cut_coulsq)) {	// coulombic
+    double *mui = atom->mu[i], *muj = atom->mu[j];
+    double *xi = atom->x[i], *xj = atom->x[j];
+    double qi = q[i], qj = q[j];
+    double G0, G1, G2, B0, B1, B2, B3, mudi, mudj, muij;
+    vector d = {xi[0]-xj[0], xi[1]-xj[1], xi[2]-xj[2]};
+    {							// series real space
+      register double r = sqrt(rsq);
+      register double x = g_ewald*r;
+      register double f = exp(-x*x)*qqrd2e;
+
+      B0 = 1.0/(1.0+EWALD_P*x);			// eqn 2.8
+      B0 *= ((((A5*B0+A4)*B0+A3)*B0+A2)*B0+A1)*f/r;
+      B1 = (B0 + C1 * f) * r2inv;
+      B2 = (3.0*B1 + C2 * f) * r2inv;
+      B3 = (5.0*B2 + C3 * f) * r2inv;
+
+      mudi = mui[0]*d[0]+mui[1]*d[1]+mui[2]*d[2];
+      mudj = muj[0]*d[0]+muj[1]*d[1]+muj[2]*d[2];
+      muij = mui[0]*muj[0]+mui[1]*muj[1]+mui[2]*muj[2];
+      G0 = qi*(qj = q[j]);				// eqn 2.10
+      G1 = qi*mudj-qj*mudi+muij;
+      G2 = -mudi*mudj;
+      force_coul = G0*B1+G1*B2+G2*B3;
+	  
+      eng += G0*B0+G1*B1+G2*B2;	
+      if (factor_coul < 1.0) {			      	// adj part, eqn 2.13
+	force_coul -= (f = force->qqrd2e*(1.0-factor_coul)/r)*(
+	    (3.0*G1+6.0*muij+15.0*G2*r2inv)*r2inv+G0);
+	eng -= f*((G1+3.0*G2*r2inv)*r2inv+G0);
+	B1 -= f*r2inv;
+      }
+      B0 = mudj*B2-qj*B1; B3 = qi*B1+mudi*B2;		// position independent
+      //force_d[0] = B0*mui[0]+B3*muj[0];		// force contributions
+      //force_d[1] = B0*mui[1]+B3*muj[1];
+      //force_d[2] = B0*mui[2]+B3*muj[2];
+    }							// table real space
+  }
+  else force_coul = 0.0;
+
+  if (rsq < cut_ljsq[itype][jtype]) {			// lennard-jones
+    r6inv = r2inv*r2inv*r2inv;
+    if (ewald_order&0x40) {				// long-range
+      register double x2 = g2*rsq, a2 = 1.0/x2, t = r6inv*(1.0-factor_lj);
+      x2 = a2*exp(-x2)*lj4[itype][jtype];
+      force_lj = factor_lj*(r6inv *= r6inv)*lj1[itype][jtype]-
+       	g8*(((6.0*a2+6.0)*a2+3.0)*a2+a2)*x2*rsq+t*lj2[itype][jtype];
+      eng += factor_lj*r6inv*lj3[itype][jtype]-
+	g6*((a2+1.0)*a2+0.5)*x2+t*lj4[itype][jtype];
+    }
+    else {						// cut
+      force_lj = factor_lj*r6inv*(lj1[itype][jtype]*r6inv-lj2[itype][jtype]);
+      eng += factor_lj*(r6inv*(r6inv*lj3[itype][jtype]-
+	    lj4[itype][jtype])-offset[itype][jtype]);
+    }
+  } 
+  else force_lj = 0.0;
+
+  fforce = (force_coul+force_lj)*r2inv;
+  return eng;
+}
+*/
+
diff --git a/src/KSPACE/pppm.cpp b/src/KSPACE/pppm.cpp
index b33371fd84..5bacae48be 100644
--- a/src/KSPACE/pppm.cpp
+++ b/src/KSPACE/pppm.cpp
@@ -297,7 +297,6 @@ void PPPM::init()
       error->warning(FLERR,"Reducing PPPM order b/c stencil extends "
                      "beyond nearest neighbor processor");
 
-    if (stagger_flag && !differentiation_flag) compute_gf_denom();
     set_grid_global();
     set_grid_local();
     if (overlap_allowed) break;
@@ -781,7 +780,7 @@ void PPPM::allocate()
 
   // summation coeffs
 
-  if (!stagger_flag) memory->create(gf_b,order,"pppm:gf_b");
+  memory->create(gf_b,order,"pppm:gf_b");
   memory->create2d_offset(rho1d,3,-order/2,order/2,"pppm:rho1d");
   memory->create2d_offset(drho1d,3,-order/2,order/2,"pppm:drho1d");
   memory->create2d_offset(rho_coeff,order,(1-order)/2,order/2,"pppm:rho_coeff");
@@ -867,7 +866,6 @@ void PPPM::deallocate()
   }
 
   memory->destroy(gf_b);
-  if (stagger_flag) gf_b = NULL;
   memory->destroy2d_offset(rho1d,-order/2);
   memory->destroy2d_offset(drho1d,-order/2);
   memory->destroy2d_offset(rho_coeff,(1-order)/2);
@@ -984,7 +982,7 @@ void PPPM::set_grid_global()
 
   if (!gridflag) {
 
-    if (differentiation_flag == 1 || stagger_flag) {
+    if (differentiation_flag == 1) {
 
       h = h_x = h_y = h_z = 4.0/g_ewald;
       int count = 0;
@@ -1133,7 +1131,7 @@ double PPPM::compute_df_kspace()
   double zprd_slab = zprd*slab_volfactor;
   bigint natoms = atom->natoms;
   double df_kspace = 0.0;
-  if (differentiation_flag == 1 || stagger_flag) {
+  if (differentiation_flag == 1) {
     double qopt = compute_qopt();
     df_kspace = sqrt(qopt/natoms)*q2/(xprd*yprd*zprd_slab);
   } else {
@@ -1422,12 +1420,6 @@ void PPPM::set_grid_local()
   nzlo_out = nlo + nlower;
   nzhi_out = nhi + nupper;
 
-  if (stagger_flag) {
-    nxhi_out++;
-    nyhi_out++;
-    nzhi_out++;
-  }
-
   // for slab PPPM, change the grid boundary for processors at +z end
   //   to include the empty volume between periodically repeating slabs
   // for slab PPPM, want charge data communicated from -z proc to +z proc,
diff --git a/src/KSPACE/pppm.h b/src/KSPACE/pppm.h
index a9686487aa..7da6d80560 100644
--- a/src/KSPACE/pppm.h
+++ b/src/KSPACE/pppm.h
@@ -120,8 +120,8 @@ class PPPM : public KSpace {
   int factorable(int);
   double compute_df_kspace();
   double estimate_ik_error(double, double, bigint);
-  virtual double compute_qopt();
-  virtual void compute_gf_denom();
+  double compute_qopt();
+  void compute_gf_denom();
   virtual void compute_gf_ik();
   virtual void compute_gf_ad();
   void compute_sf_precoeff();

From df08f3e483fad72734843a0a9979f194d4886399 Mon Sep 17 00:00:00 2001
From: sjplimp 
Date: Thu, 27 Jun 2013 23:54:17 +0000
Subject: [PATCH 35/38] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@10137
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/KSPACE/pppm.cpp         | 14 +++++++++++---
 src/KSPACE/pppm.h           |  4 ++--
 src/KSPACE/pppm_stagger.cpp |  6 ++----
 3 files changed, 15 insertions(+), 9 deletions(-)

diff --git a/src/KSPACE/pppm.cpp b/src/KSPACE/pppm.cpp
index 5bacae48be..b33371fd84 100644
--- a/src/KSPACE/pppm.cpp
+++ b/src/KSPACE/pppm.cpp
@@ -297,6 +297,7 @@ void PPPM::init()
       error->warning(FLERR,"Reducing PPPM order b/c stencil extends "
                      "beyond nearest neighbor processor");
 
+    if (stagger_flag && !differentiation_flag) compute_gf_denom();
     set_grid_global();
     set_grid_local();
     if (overlap_allowed) break;
@@ -780,7 +781,7 @@ void PPPM::allocate()
 
   // summation coeffs
 
-  memory->create(gf_b,order,"pppm:gf_b");
+  if (!stagger_flag) memory->create(gf_b,order,"pppm:gf_b");
   memory->create2d_offset(rho1d,3,-order/2,order/2,"pppm:rho1d");
   memory->create2d_offset(drho1d,3,-order/2,order/2,"pppm:drho1d");
   memory->create2d_offset(rho_coeff,order,(1-order)/2,order/2,"pppm:rho_coeff");
@@ -866,6 +867,7 @@ void PPPM::deallocate()
   }
 
   memory->destroy(gf_b);
+  if (stagger_flag) gf_b = NULL;
   memory->destroy2d_offset(rho1d,-order/2);
   memory->destroy2d_offset(drho1d,-order/2);
   memory->destroy2d_offset(rho_coeff,(1-order)/2);
@@ -982,7 +984,7 @@ void PPPM::set_grid_global()
 
   if (!gridflag) {
 
-    if (differentiation_flag == 1) {
+    if (differentiation_flag == 1 || stagger_flag) {
 
       h = h_x = h_y = h_z = 4.0/g_ewald;
       int count = 0;
@@ -1131,7 +1133,7 @@ double PPPM::compute_df_kspace()
   double zprd_slab = zprd*slab_volfactor;
   bigint natoms = atom->natoms;
   double df_kspace = 0.0;
-  if (differentiation_flag == 1) {
+  if (differentiation_flag == 1 || stagger_flag) {
     double qopt = compute_qopt();
     df_kspace = sqrt(qopt/natoms)*q2/(xprd*yprd*zprd_slab);
   } else {
@@ -1420,6 +1422,12 @@ void PPPM::set_grid_local()
   nzlo_out = nlo + nlower;
   nzhi_out = nhi + nupper;
 
+  if (stagger_flag) {
+    nxhi_out++;
+    nyhi_out++;
+    nzhi_out++;
+  }
+
   // for slab PPPM, change the grid boundary for processors at +z end
   //   to include the empty volume between periodically repeating slabs
   // for slab PPPM, want charge data communicated from -z proc to +z proc,
diff --git a/src/KSPACE/pppm.h b/src/KSPACE/pppm.h
index 7da6d80560..a9686487aa 100644
--- a/src/KSPACE/pppm.h
+++ b/src/KSPACE/pppm.h
@@ -120,8 +120,8 @@ class PPPM : public KSpace {
   int factorable(int);
   double compute_df_kspace();
   double estimate_ik_error(double, double, bigint);
-  double compute_qopt();
-  void compute_gf_denom();
+  virtual double compute_qopt();
+  virtual void compute_gf_denom();
   virtual void compute_gf_ik();
   virtual void compute_gf_ad();
   void compute_sf_precoeff();
diff --git a/src/KSPACE/pppm_stagger.cpp b/src/KSPACE/pppm_stagger.cpp
index 996aa8e27d..2815f1e4e3 100755
--- a/src/KSPACE/pppm_stagger.cpp
+++ b/src/KSPACE/pppm_stagger.cpp
@@ -52,8 +52,7 @@ enum{FORWARD_IK,FORWARD_AD,FORWARD_IK_PERATOM,FORWARD_AD_PERATOM};
 
 /* ---------------------------------------------------------------------- */
 
-PPPMStagger::PPPMStagger(LAMMPS *lmp, int narg, char **arg) : 
-  PPPM(lmp, narg, arg)
+PPPMStagger::PPPMStagger(LAMMPS *lmp, int narg, char **arg) : PPPM(lmp, narg, arg)
 {
   if (narg < 1) error->all(FLERR,"Illegal kspace_style pppm/stagger command");
   stagger_flag = 1;
@@ -108,8 +107,7 @@ void PPPMStagger::init()
   // error check
 
   if (domain->triclinic)
-   error->all(FLERR,"Cannot (yet) use kspace_style pppm/stagger "
-              "with triclinic systems");
+   error->all(FLERR,"Cannot (yet) use kspace_style pppm/stagger with triclinic systems");
 
   PPPM::init();
 }

From ede1d487733b140e4d9d4862048a6684693fd4ab Mon Sep 17 00:00:00 2001
From: sjplimp 
Date: Thu, 27 Jun 2013 23:55:04 +0000
Subject: [PATCH 36/38] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@10138
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/KSPACE/pppm_stagger.cpp | 9 ++++++---
 1 file changed, 6 insertions(+), 3 deletions(-)

diff --git a/src/KSPACE/pppm_stagger.cpp b/src/KSPACE/pppm_stagger.cpp
index 2815f1e4e3..c8612f090f 100755
--- a/src/KSPACE/pppm_stagger.cpp
+++ b/src/KSPACE/pppm_stagger.cpp
@@ -52,7 +52,8 @@ enum{FORWARD_IK,FORWARD_AD,FORWARD_IK_PERATOM,FORWARD_AD_PERATOM};
 
 /* ---------------------------------------------------------------------- */
 
-PPPMStagger::PPPMStagger(LAMMPS *lmp, int narg, char **arg) : PPPM(lmp, narg, arg)
+PPPMStagger::PPPMStagger(LAMMPS *lmp, int narg, char **arg) : 
+  PPPM(lmp, narg, arg)
 {
   if (narg < 1) error->all(FLERR,"Illegal kspace_style pppm/stagger command");
   stagger_flag = 1;
@@ -107,7 +108,8 @@ void PPPMStagger::init()
   // error check
 
   if (domain->triclinic)
-   error->all(FLERR,"Cannot (yet) use kspace_style pppm/stagger with triclinic systems");
+   error->all(FLERR,"Cannot (yet) use kspace_style pppm/stagger "
+              "with triclinic systems");
 
   PPPM::init();
 }
@@ -220,7 +222,8 @@ void PPPMStagger::compute(int eflag, int vflag)
   if (vflag_global) {
     double virial_all[6];
     MPI_Allreduce(virial,virial_all,6,MPI_DOUBLE,MPI_SUM,world);
-    for (i = 0; i < 6; i++) virial[i] = 0.5*qscale*volume*virial_all[i]/float(nstagger);
+    for (i = 0; i < 6; i++) 
+      virial[i] = 0.5*qscale*volume*virial_all[i]/float(nstagger);
   }
 
   // per-atom energy/virial

From 89fc0b42d167d375b36bf9a5ea9467f644bcf5dd Mon Sep 17 00:00:00 2001
From: sjplimp 
Date: Fri, 28 Jun 2013 00:00:57 +0000
Subject: [PATCH 37/38] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@10139
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/version.h | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/version.h b/src/version.h
index 2122e86ca9..73004f2a10 100644
--- a/src/version.h
+++ b/src/version.h
@@ -1 +1 @@
-#define LAMMPS_VERSION "25 Jun 2013"
+#define LAMMPS_VERSION "26 Jun 2013"

From a92e8c271bcb7add8245f5a32f2920fbe35bacc9 Mon Sep 17 00:00:00 2001
From: sjplimp 
Date: Fri, 28 Jun 2013 00:00:58 +0000
Subject: [PATCH 38/38] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@10140
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/Manual.html | 2 +-
 doc/Manual.txt  | 2 +-
 2 files changed, 2 insertions(+), 2 deletions(-)

diff --git a/doc/Manual.html b/doc/Manual.html
index 8e419019b9..fda404efda 100644
--- a/doc/Manual.html
+++ b/doc/Manual.html
@@ -22,7 +22,7 @@
 
 
        LAMMPS Documentation 
 
        
-
        25 Jun 2013 version 
+
        26 Jun 2013 version 
 
        
 
        Version info: 
 
        
diff --git a/doc/Manual.txt b/doc/Manual.txt
index 5b03883408..d64c8cf48d 100644
--- a/doc/Manual.txt
+++ b/doc/Manual.txt
@@ -18,7 +18,7 @@
 
        
 
 LAMMPS Documentation :c,h3
-25 Jun 2013 version :c,h4
+26 Jun 2013 version :c,h4
 
 Version info: :h4

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