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add pair style coul/cut/global and fix restart/data bugs in coul/cut

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This commit is contained in:
Axel Kohlmeyer
2021-04-10 00:25:00 -04:00
parent ec6e2d35cb
commit d88cf587b2
10 changed files with 311 additions and 71 deletions
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1
doc/src/Commands_pair.rst
View File

@ -69,6 +69,7 @@ OPT.
* :doc:`comb3 <pair_comb>`
* :doc:`cosine/squared <pair_cosine_squared>`
* :doc:`coul/cut (gko) <pair_coul>`
* :doc:`coul/cut/global (o) <pair_coul>`
* :doc:`coul/cut/soft (o) <pair_fep_soft>`
* :doc:`coul/debye (gko) <pair_coul>`
* :doc:`coul/diel (o) <pair_coul_diel>`

14
doc/src/pair_coul.rst
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@ -10,6 +10,8 @@
.. index:: pair_style coul/dsf/gpu
.. index:: pair_style coul/dsf/kk
.. index:: pair_style coul/dsf/omp
.. index:: pair_style coul/cut/global
.. index:: pair_style coul/cut/global/omp
.. index:: pair_style coul/long
.. index:: pair_style coul/long/omp
.. index:: pair_style coul/long/kk
@ -40,6 +42,11 @@ pair_style coul/dsf command
Accelerator Variants: *coul/dsf/gpu*, *coul/dsf/kk*, *coul/dsf/omp*
pair_style coul/cut/global command
==================================
Accelerator Variants: *coul/cut/omp*
pair_style coul/long command
============================
@ -76,8 +83,8 @@ Syntax
pair_style coul/cut cutoff
pair_style coul/debye kappa cutoff
pair_style coul/dsf alpha cutoff
pair_style coul/cut/global cutoff
pair_style coul/long cutoff
pair_style coul/long/gpu cutoff
pair_style coul/wolf alpha cutoff
pair_style coul/streitz cutoff keyword alpha
pair_style tip4p/cut otype htype btype atype qdist cutoff
@ -245,6 +252,11 @@ Streitz-Mintmire parameterization for the material being modeled.
----------
Pair style *coul/cut/global* computes the same Coulombic interactions
as style *coul/cut* except that it allows only a single global cutoff
and thus makes it compatible for use in combination with long-range
coulomb styles in :doc:`hybrid pair styles <pair_hybrid>`.
Styles *coul/long* and *coul/msm* compute the same Coulombic
interactions as style *coul/cut* except that an additional damping
factor is applied so it can be used in conjunction with the

1
doc/src/pair_style.rst
View File

@ -133,6 +133,7 @@ accelerated styles exist.
* :doc:`comb3 <pair_comb>` - charge-optimized many-body (COMB3) potential
* :doc:`cosine/squared <pair_cosine_squared>` - Cooke-Kremer-Deserno membrane model potential
* :doc:`coul/cut <pair_coul>` - cutoff Coulomb potential
* :doc:`coul/cut/global <pair_coul>` - cutoff Coulomb potential
* :doc:`coul/cut/soft <pair_fep_soft>` - Coulomb potential with a soft core
* :doc:`coul/debye <pair_coul>` - cutoff Coulomb potential with Debye screening
* :doc:`coul/diel <pair_coul_diel>` - Coulomb potential with dielectric permittivity

61
src/pair_coul_cut.cpp
View File

@ -13,22 +13,24 @@
#include "pair_coul_cut.h"
#include <cmath>
#include <cstring>
#include "atom.h"
#include "comm.h"
#include "force.h"
#include "neighbor.h"
#include "neigh_list.h"
#include "memory.h"
#include "error.h"
#include "force.h"
#include "memory.h"
#include "neigh_list.h"
#include "neighbor.h"
#include <cmath>
#include <cstring>
using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */
PairCoulCut::PairCoulCut(LAMMPS *lmp) : Pair(lmp) {}
PairCoulCut::PairCoulCut(LAMMPS *lmp) : Pair(lmp) {
writedata = 1;
}
/* ---------------------------------------------------------------------- */
@ -208,8 +210,10 @@ void PairCoulCut::init_style()
double PairCoulCut::init_one(int i, int j)
{
if (setflag[i][j] == 0)
if (setflag[i][j] == 0) {
cut[i][j] = mix_distance(cut[i][i],cut[j][j]);
scale[i][j] = 1.0;
}
scale[j][i] = scale[i][j];
@ -225,10 +229,14 @@ void PairCoulCut::write_restart(FILE *fp)
write_restart_settings(fp);
int i,j;
for (i = 1; i <= atom->ntypes; i++)
for (i = 1; i <= atom->ntypes; i++) {
for (j = i; j <= atom->ntypes; j++) {
fwrite(&scale[i][j],sizeof(double),1,fp);
fwrite(&setflag[i][j],sizeof(int),1,fp);
if (setflag[i][j]) fwrite(&cut[i][j],sizeof(double),1,fp);
if (setflag[i][j]) {
fwrite(&cut[i][j],sizeof(double),1,fp);
}
}
}
}
@ -243,16 +251,22 @@ void PairCoulCut::read_restart(FILE *fp)
int i,j;
int me = comm->me;
for (i = 1; i <= atom->ntypes; i++)
for (i = 1; i <= atom->ntypes; i++) {
for (j = i; j <= atom->ntypes; j++) {
if (me == 0) utils::sfread(FLERR,&setflag[i][j],sizeof(int),1,fp,nullptr,error);
if (me == 0) {
utils::sfread(FLERR,&scale[i][j],sizeof(double),1,fp,nullptr,error);
utils::sfread(FLERR,&setflag[i][j],sizeof(int),1,fp,nullptr,error);
}
MPI_Bcast(&scale[i][j],1,MPI_DOUBLE,0,world);
MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world);
if (setflag[i][j]) {
if (me == 0) utils::sfread(FLERR,&cut[i][j],sizeof(double),1,fp,nullptr,error);
if (me == 0)
utils::sfread(FLERR,&cut[i][j],sizeof(double),1,fp,nullptr,error);
MPI_Bcast(&cut[i][j],1,MPI_DOUBLE,0,world);
}
}
}
}
/* ----------------------------------------------------------------------
proc 0 writes to restart file
@ -281,6 +295,27 @@ void PairCoulCut::read_restart_settings(FILE *fp)
MPI_Bcast(&mix_flag,1,MPI_INT,0,world);
}
/* ----------------------------------------------------------------------
proc 0 writes to data file
------------------------------------------------------------------------- */
void PairCoulCut::write_data(FILE *fp)
{
for (int i = 1; i <= atom->ntypes; i++)
fprintf(fp,"%d\n",i);
}
/* ----------------------------------------------------------------------
proc 0 writes all pairs to data file
------------------------------------------------------------------------- */
void PairCoulCut::write_data_all(FILE *fp)
{
for (int i = 1; i <= atom->ntypes; i++)
for (int j = i; j <= atom->ntypes; j++)
fprintf(fp,"%d %d %g\n",i,j,cut[i][j]);
}
/* ---------------------------------------------------------------------- */
double PairCoulCut::single(int i, int j, int /*itype*/, int /*jtype*/,

6
src/pair_coul_cut.h
View File

@ -30,15 +30,17 @@ class PairCoulCut : public Pair {
virtual ~PairCoulCut();
virtual void compute(int, int);
virtual void settings(int, char **);
void coeff(int, char **);
virtual void coeff(int, char **);
void init_style();
double init_one(int, int);
void write_restart(FILE *);
void read_restart(FILE *);
virtual void write_restart_settings(FILE *);
virtual void read_restart_settings(FILE *);
virtual void write_data(FILE *);
virtual void write_data_all(FILE *);
virtual double single(int, int, int, int, double, double, double, double &);
void *extract(const char *, int &);
virtual void *extract(const char *, int &);
protected:
double cut_global;

44
src/pair_coul_cut_global.cpp Normal file
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@ -0,0 +1,44 @@
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
https://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 "pair_coul_cut_global.h"
#include "error.h"
#include <cstring>
using namespace LAMMPS_NS;
/* ----------------------------------------------------------------------
set coeffs for one or more type pairs
------------------------------------------------------------------------- */
void PairCoulCutGlobal::coeff(int narg, char **arg)
{
if (narg != 2)
error->all(FLERR,"Incorrect args for pair coefficients");
PairCoulCut::coeff(narg,arg);
}
/* ---------------------------------------------------------------------- */
void *PairCoulCutGlobal::extract(const char *str, int &dim)
{
dim = 0;
if (strcmp(str,"cut_coul") == 0) return (void *) &cut_global;
dim = 2;
if (strcmp(str,"scale") == 0) return (void *) scale;
return nullptr;
}

55
src/pair_coul_cut_global.h Normal file
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@ -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 PAIR_CLASS
PairStyle(coul/cut/global,PairCoulCutGlobal)
#else
#ifndef LMP_PAIR_COUL_CUT_GLOBAL_H
#define LMP_PAIR_COUL_CUT_GLOBAL_H
#include "pair_coul_cut.h"
namespace LAMMPS_NS {
class PairCoulCutGlobal : public PairCoulCut {
public:
PairCoulCutGlobal(class LAMMPS *lmp) : PairCoulCut(lmp) {}
void coeff(int, char **);
void *extract(const char *, int &);
};
}
#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: Incorrect args for pair coefficients
Self-explanatory. Check the input script or data file.
E: Pair style coul/cut requires atom attribute q
The atom style defined does not have these attributes.
*/

1
unittest/force-styles/test_pair_style.cpp
View File

@ -25,7 +25,6 @@
#include "atom.h"
#include "compute.h"
#include "fmt/format.h"
#include "force.h"
#include "info.h"
#include "input.h"

114
unittest/force-styles/tests/mol-pair-coul_cut.yaml
View File

@ -1,7 +1,8 @@
---
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:08:42 2021
lammps_version: 8 Apr 2021
date_generated: Sat Apr 10 00:22:24 2021
epsilon: 1e-13
skip_tests:
prerequisites: ! |
atom full
pair coul/cut
@ -11,17 +12,22 @@ post_commands: ! |
input_file: in.fourmol
pair_style: coul/cut 8.0
pair_coeff: ! |
* *
1 1
2 2 7.0
2 3 7.5
3 3
4 4 8.0
5 5
extract: ! |
cut_coul 2
natoms: 29
init_vdwl: 0
init_coul: -127.494586297384
init_coul: -93.55664334073657
init_stress: ! |-
-2.6824547034957277e+01 -4.3162775104089022e+01 -5.7507264158338124e+01 -8.2055093564543602e-01 -7.9072701063929465e+00 3.0552092014126533e+00
-2.0535385669481379e+01 -1.6145387915767863e+01 -5.6875869755487301e+01 -4.1550674863524968e+00 -7.0519267473420957e+00 2.6305371873347489e+00
init_forces: ! |2
1 2.2407335289699457e+00 -5.8916421262140251e-02 4.2668639853362533e-01
2 3.0979928510686561e-01 -2.1737695778193569e+00 -1.8762407787145119e+00
2 -1.2152150177208687e-01 -3.4650575893033708e+00 -1.3360477574570087e+00
3 -1.5509825092714681e-02 -8.6264917303471161e-02 3.0367577692877928e-02
4 5.1555686582278520e-02 1.0144901459000669e-02 -3.0866112200648410e-01
5 -3.9871973553557233e-01 7.0523075214913145e-01 -7.8022318023030612e-02
@ -30,57 +36,57 @@ init_forces: ! |2
8 -1.7087898110045159e+00 4.1818078578969917e+00 2.4290227133489601e+00
9 1.8279010754687195e+00 -5.6724899047236770e+00 1.6512690951588267e+00
10 -2.9363989744075952e-01 4.2512276557131090e-01 -2.0317384271111175e-01
11 -9.8868358921602750e-01 1.1284880357946445e+00 -5.3995772876854398e-01
11 -9.6854530039287257e-01 1.2818484089934798e+00 -4.0964874266313867e-01
12 3.3104189805348057e+00 -7.6522029601079322e-01 1.2706541181424338e+00
13 -3.8231563183336364e-01 -1.1565866576649098e-02 -8.7140102078706039e-03
14 -1.2285578202646528e+00 4.4726948380599840e-01 -1.5341285475604788e-02
15 2.2085158688210516e-01 -1.6336214445566244e-01 -9.6577522905262758e-01
13 -3.0889352958622951e-01 2.5103266106999866e-01 1.0669227367631845e-01
14 -1.2634615134073266e+00 5.9356329877397740e-01 2.0097321421686021e-01
15 3.4164194917662777e-01 -1.3968217225075463e-02 -1.0754490238146823e+00
16 -1.0515762083518698e+00 -3.6728607969167482e-01 2.7987602083946292e+00
17 -2.3442527695736954e+00 6.0494781225943264e+00 -7.7669898420813883e+00
18 1.2747707302049942e+00 6.6751091235431907e+00 -9.9139029454048035e+00
19 1.6181330640335625e+00 -1.6591712461142003e+00 5.6543694708933723e+00
20 -3.4516847879389365e+00 -3.1783992642977736e+00 4.2589367844805865e+00
21 2.4909407783496178e+00 1.4847928289095484e+00 -1.0503546063193097e+01
22 1.4973505700836185e+00 1.0712683327319574e+00 6.7413935914321712e+00
23 -4.4865766347042468e+00 -3.8185091520236116e+00 4.2817682561025867e+00
24 -2.4197806588078703e+00 9.8687406957238029e+00 -2.3585711007230041e+00
25 3.5804022684917332e+00 -3.1080767536674005e+00 3.9458463586096970e+00
26 -2.0751789623087848e+00 -7.6352193307876766e+00 -4.5052467808202223e-01
27 -2.8475395052833852e+00 1.1111959093179417e+01 -4.4252374188335644e+00
28 4.8464204075747359e+00 -5.2910383050538492e+00 4.0808901405648896e+00
29 -1.2636120082903082e+00 -6.1719354975176035e+00 9.2219267915908476e-01
17 -2.4272925242862877e+00 5.1482976415440387e+00 -6.9745861917436480e+00
18 -3.3422585449197340e-01 1.0468316830549977e+01 -9.5556804718861983e+00
19 1.8166530000757015e+00 -1.4461616747597046e+00 7.5536140661465714e+00
20 -3.2356613999008608e+00 -3.8668819868868143e+00 5.3737386596536343e+00
21 4.0222635030104259e+00 1.6132349119387515e+00 -1.0241718963154419e+01
22 1.4374544034911272e+00 -9.5656370964487103e-01 6.5980789669241569e+00
23 -4.4376821117692176e+00 -3.8947548010087796e+00 4.1208787227921038e+00
24 -1.5247815933638265e+00 1.1713843272625617e+01 -6.0248223323521604e+00
25 3.1898863386468577e+00 -4.1364515802851436e+00 3.9097585091440594e+00
26 -2.2629415636619381e+00 -8.5609820249335087e+00 -1.1581224704665538e+00
27 -3.6829593583586151e+00 1.0444039166475267e+01 -3.7821850434646627e+00
28 5.4031537104784855e+00 -4.4754845440910707e+00 3.6816742644554843e+00
29 -1.2926003313820287e+00 -6.0718114858636643e+00 7.3448520698640607e-02
run_vdwl: 0
run_coul: -127.551092913469
run_coul: -93.61491356191763
run_stress: ! |-
-2.6928416018548067e+01 -4.3177725729834854e+01 -5.7444951165085541e+01 -8.5814323779813129e-01 -7.9912081348585087e+00 2.9897259857467389e+00
-2.0637957613066451e+01 -1.6150296923318230e+01 -5.6826659025532969e+01 -4.1943798944102859e+00 -7.1336719665040942e+00 2.5570315775315215e+00
run_forces: ! |2
1 2.2424368291189611e+00 -5.7157845887417236e-02 4.3210281185121069e-01
2 3.0183044940246062e-01 -2.1770211242302246e+00 -1.8796316672405435e+00
3 -1.5579134024760494e-02 -8.6577075665555045e-02 3.0374580927846943e-02
4 5.2605597845996610e-02 1.0081774332824270e-02 -3.0969764881211892e-01
5 -3.9802063955902828e-01 7.0541551998225649e-01 -7.9105180426906119e-02
6 2.0115016302231399e+00 -3.7433268305651115e+00 -2.9688564502920158e+00
7 -3.2650169036425236e-01 7.4540116984953042e-01 3.8864116015671808e+00
8 -1.6992053224967520e+00 4.1770597030834642e+00 2.4329396564406349e+00
9 1.8250267620013743e+00 -5.6775189439742455e+00 1.6562371734234631e+00
10 -2.9411864176775349e-01 4.2484150168808632e-01 -2.0454722162066086e-01
11 -9.8864600485826815e-01 1.1292383541031983e+00 -5.3894807546123469e-01
12 3.3107287761242974e+00 -7.6414239662660099e-01 1.2747075215620911e+00
13 -3.8336813011366144e-01 -1.2486400314578122e-02 -9.4718485253563467e-03
14 -1.2290837060322926e+00 4.4862678961891689e-01 -1.5069551071827086e-02
15 2.2244012017801007e-01 -1.6546887582342559e-01 -9.6944707732754809e-01
16 -1.0531155341397860e+00 -3.6654926990083037e-01 2.7960996028622298e+00
17 -2.3452245945824948e+00 6.0586966641613316e+00 -7.7701709031633026e+00
18 1.2287925114358347e+00 6.6283596097346500e+00 -9.8694991818018014e+00
19 1.6548495610099294e+00 -1.6299328734082061e+00 5.6681416753764280e+00
20 -3.4405939298489487e+00 -3.1595057592530829e+00 4.2031829943411507e+00
21 2.4999236613139768e+00 1.4581441593082431e+00 -1.0498791509490704e+01
22 1.5230738475837411e+00 1.0948611353935194e+00 6.7461577757855986e+00
23 -4.5208030817248321e+00 -3.8176488387685179e+00 4.2715025892256220e+00
24 -2.4424910840260479e+00 9.8889784537097576e+00 -2.3784455147561552e+00
25 3.6199382208005479e+00 -3.1023007862101899e+00 3.9803408068580102e+00
26 -2.0901080780170158e+00 -7.6586474495008154e+00 -4.6300658746615819e-01
27 -2.8661140489132810e+00 1.1127847846706011e+01 -4.4084385064798797e+00
28 4.8657388732889295e+00 -5.2969930881855793e+00 4.0790567237989928e+00
29 -1.2659132198580254e+00 -6.1822751233574085e+00 9.0587140991575621e-01
1 2.2425199864949272e+00 -5.7185268117056043e-02 4.3203484436437956e-01
2 -1.2953282231918894e-01 -3.4675950045872330e+00 -1.3398768542921780e+00
3 -1.5576933865004368e-02 -8.6576616933096762e-02 3.0374805119446222e-02
4 5.2594937495592908e-02 1.0083837924927244e-02 -3.0970246073870022e-01
5 -3.9802884083965534e-01 7.0541446618110337e-01 -7.9104505633399519e-02
6 2.0114733380305516e+00 -3.7433607398217483e+00 -2.9688665724203247e+00
7 -3.2646062589844127e-01 7.4545113602886504e-01 3.8864515374233779e+00
8 -1.6992144552176487e+00 4.1770867949498349e+00 2.4329479646797592e+00
9 1.8250302102601557e+00 -5.6775183441065051e+00 1.6562334058459376e+00
10 -2.9411499784567297e-01 4.2483825717579743e-01 -2.0454944575981404e-01
11 -9.6852892734814910e-01 1.2825160904684365e+00 -4.0863298208468957e-01
12 3.3107072705734946e+00 -7.6411402305007570e-01 1.2747076834264663e+00
13 -3.0999843695510060e-01 2.5003385487095964e-01 1.0600468871727173e-01
14 -1.2638813019667337e+00 5.9487350384637094e-01 2.0105698487957110e-01
15 3.4335793714273627e-01 -1.5950553742170387e-02 -1.0791712067698431e+00
16 -1.0530808398954454e+00 -3.6657367999349177e-01 2.7960862384014673e+00
17 -2.4285042656947571e+00 5.1576639561985473e+00 -6.9782029543394053e+00
18 -3.7929628350149169e-01 1.0420786070107907e+01 -9.5123267863543006e+00
19 1.8527235581340016e+00 -1.4163845910512083e+00 7.5667871079591533e+00
20 -3.2257007148929735e+00 -3.8484754900366887e+00 5.3176481256299590e+00
21 4.0318672433929734e+00 1.5871903248026678e+00 -1.0237421892763503e+01
22 1.4629760972442929e+00 -9.3386175185967235e-01 6.6032592166314519e+00
23 -4.4717803858275476e+00 -3.8939153227171523e+00 4.1111064353488365e+00
24 -1.5477331915053858e+00 1.1733740828713346e+01 -6.0432763590713154e+00
25 3.2290132418876336e+00 -4.1305242042670889e+00 3.9442459043882159e+00
26 -2.2770020178904948e+00 -8.5834251121651697e+00 -1.1704818988226089e+00
27 -3.7015228676694329e+00 1.0459984537547431e+01 -3.7654963783953805e+00
28 5.4222452431134922e+00 -4.4818388539753489e+00 3.6800169942739531e+00
29 -1.2945511546367356e+00 -6.0823641023924875e+00 5.8148360356210294e-02
...

85
unittest/force-styles/tests/mol-pair-coul_cut_global.yaml Normal file
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@ -0,0 +1,85 @@
---
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:08:42 2021
epsilon: 1e-13
prerequisites: ! |
atom full
pair coul/cut/global
pre_commands: ! ""
post_commands: ! ""
input_file: in.fourmol
pair_style: coul/cut/global 8.0
pair_coeff: ! |
* *
extract: ! |
cut_coul 0
natoms: 29
init_vdwl: 0
init_coul: -127.494586297384
init_stress: ! |-
-2.6824547034957277e+01 -4.3162775104089022e+01 -5.7507264158338124e+01 -8.2055093564543602e-01 -7.9072701063929465e+00 3.0552092014126533e+00
init_forces: ! |2
1 2.2407335289699457e+00 -5.8916421262140251e-02 4.2668639853362533e-01
2 3.0979928510686561e-01 -2.1737695778193569e+00 -1.8762407787145119e+00
3 -1.5509825092714681e-02 -8.6264917303471161e-02 3.0367577692877928e-02
4 5.1555686582278520e-02 1.0144901459000669e-02 -3.0866112200648410e-01
5 -3.9871973553557233e-01 7.0523075214913145e-01 -7.8022318023030612e-02
6 2.0159901805654243e+00 -3.7483112004912753e+00 -2.9733937038705189e+00
7 -3.2885029720170206e-01 7.5012396443748963e-01 3.8958946746344409e+00
8 -1.7087898110045159e+00 4.1818078578969917e+00 2.4290227133489601e+00
9 1.8279010754687195e+00 -5.6724899047236770e+00 1.6512690951588267e+00
10 -2.9363989744075952e-01 4.2512276557131090e-01 -2.0317384271111175e-01
11 -9.8868358921602750e-01 1.1284880357946445e+00 -5.3995772876854398e-01
12 3.3104189805348057e+00 -7.6522029601079322e-01 1.2706541181424338e+00
13 -3.8231563183336364e-01 -1.1565866576649098e-02 -8.7140102078706039e-03
14 -1.2285578202646528e+00 4.4726948380599840e-01 -1.5341285475604788e-02
15 2.2085158688210516e-01 -1.6336214445566244e-01 -9.6577522905262758e-01
16 -1.0515762083518698e+00 -3.6728607969167482e-01 2.7987602083946292e+00
17 -2.3442527695736954e+00 6.0494781225943264e+00 -7.7669898420813883e+00
18 1.2747707302049942e+00 6.6751091235431907e+00 -9.9139029454048035e+00
19 1.6181330640335625e+00 -1.6591712461142003e+00 5.6543694708933723e+00
20 -3.4516847879389365e+00 -3.1783992642977736e+00 4.2589367844805865e+00
21 2.4909407783496178e+00 1.4847928289095484e+00 -1.0503546063193097e+01
22 1.4973505700836185e+00 1.0712683327319574e+00 6.7413935914321712e+00
23 -4.4865766347042468e+00 -3.8185091520236116e+00 4.2817682561025867e+00
24 -2.4197806588078703e+00 9.8687406957238029e+00 -2.3585711007230041e+00
25 3.5804022684917332e+00 -3.1080767536674005e+00 3.9458463586096970e+00
26 -2.0751789623087848e+00 -7.6352193307876766e+00 -4.5052467808202223e-01
27 -2.8475395052833852e+00 1.1111959093179417e+01 -4.4252374188335644e+00
28 4.8464204075747359e+00 -5.2910383050538492e+00 4.0808901405648896e+00
29 -1.2636120082903082e+00 -6.1719354975176035e+00 9.2219267915908476e-01
run_vdwl: 0
run_coul: -127.551092913469
run_stress: ! |-
-2.6928416018548067e+01 -4.3177725729834854e+01 -5.7444951165085541e+01 -8.5814323779813129e-01 -7.9912081348585087e+00 2.9897259857467389e+00
run_forces: ! |2
1 2.2424368291189611e+00 -5.7157845887417236e-02 4.3210281185121069e-01
2 3.0183044940246062e-01 -2.1770211242302246e+00 -1.8796316672405435e+00
3 -1.5579134024760494e-02 -8.6577075665555045e-02 3.0374580927846943e-02
4 5.2605597845996610e-02 1.0081774332824270e-02 -3.0969764881211892e-01
5 -3.9802063955902828e-01 7.0541551998225649e-01 -7.9105180426906119e-02
6 2.0115016302231399e+00 -3.7433268305651115e+00 -2.9688564502920158e+00
7 -3.2650169036425236e-01 7.4540116984953042e-01 3.8864116015671808e+00
8 -1.6992053224967520e+00 4.1770597030834642e+00 2.4329396564406349e+00
9 1.8250267620013743e+00 -5.6775189439742455e+00 1.6562371734234631e+00
10 -2.9411864176775349e-01 4.2484150168808632e-01 -2.0454722162066086e-01
11 -9.8864600485826815e-01 1.1292383541031983e+00 -5.3894807546123469e-01
12 3.3107287761242974e+00 -7.6414239662660099e-01 1.2747075215620911e+00
13 -3.8336813011366144e-01 -1.2486400314578122e-02 -9.4718485253563467e-03
14 -1.2290837060322926e+00 4.4862678961891689e-01 -1.5069551071827086e-02
15 2.2244012017801007e-01 -1.6546887582342559e-01 -9.6944707732754809e-01
16 -1.0531155341397860e+00 -3.6654926990083037e-01 2.7960996028622298e+00
17 -2.3452245945824948e+00 6.0586966641613316e+00 -7.7701709031633026e+00
18 1.2287925114358347e+00 6.6283596097346500e+00 -9.8694991818018014e+00
19 1.6548495610099294e+00 -1.6299328734082061e+00 5.6681416753764280e+00
20 -3.4405939298489487e+00 -3.1595057592530829e+00 4.2031829943411507e+00
21 2.4999236613139768e+00 1.4581441593082431e+00 -1.0498791509490704e+01
22 1.5230738475837411e+00 1.0948611353935194e+00 6.7461577757855986e+00
23 -4.5208030817248321e+00 -3.8176488387685179e+00 4.2715025892256220e+00
24 -2.4424910840260479e+00 9.8889784537097576e+00 -2.3784455147561552e+00
25 3.6199382208005479e+00 -3.1023007862101899e+00 3.9803408068580102e+00
26 -2.0901080780170158e+00 -7.6586474495008154e+00 -4.6300658746615819e-01
27 -2.8661140489132810e+00 1.1127847846706011e+01 -4.4084385064798797e+00
28 4.8657388732889295e+00 -5.2969930881855793e+00 4.0790567237989928e+00
29 -1.2659132198580254e+00 -6.1822751233574085e+00 9.0587140991575621e-01
...