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

doc/src/Commands_pair.rst

@@ -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>`

doc/src/pair_coul.rst

@@ -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

doc/src/pair_style.rst

@@ -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

src/pair_coul_cut.cpp

@@ -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);
+      }
+    }
   }
 }
 
@@ -243,15 +251,21 @@ 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);
       }
     }
+  }
 }
 
 /* ----------------------------------------------------------------------
@@ -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*/,

src/pair_coul_cut.h

@@ -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;

src/pair_coul_cut_global.cpp

@@ -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;
+}

src/pair_coul_cut_global.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 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.
+
+*/

unittest/force-styles/test_pair_style.cpp

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

unittest/force-styles/tests/mol-pair-coul_cut.yaml

@@ -1,7 +1,8 @@
 ---
-lammps_version: 10 Feb 2021
+lammps_version: 8 Apr 2021
-date_generated: Fri Feb 26 23:08:42 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
+   13 -3.0889352958622951e-01  2.5103266106999866e-01  1.0669227367631845e-01
-   14 -1.2285578202646528e+00  4.4726948380599840e-01 -1.5341285475604788e-02
+   14 -1.2634615134073266e+00  5.9356329877397740e-01  2.0097321421686021e-01
-   15  2.2085158688210516e-01 -1.6336214445566244e-01 -9.6577522905262758e-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
+   17 -2.4272925242862877e+00  5.1482976415440387e+00 -6.9745861917436480e+00
-   18  1.2747707302049942e+00  6.6751091235431907e+00 -9.9139029454048035e+00
+   18 -3.3422585449197340e-01  1.0468316830549977e+01 -9.5556804718861983e+00
-   19  1.6181330640335625e+00 -1.6591712461142003e+00  5.6543694708933723e+00
+   19  1.8166530000757015e+00 -1.4461616747597046e+00  7.5536140661465714e+00
-   20 -3.4516847879389365e+00 -3.1783992642977736e+00  4.2589367844805865e+00
+   20 -3.2356613999008608e+00 -3.8668819868868143e+00  5.3737386596536343e+00
-   21  2.4909407783496178e+00  1.4847928289095484e+00 -1.0503546063193097e+01
+   21  4.0222635030104259e+00  1.6132349119387515e+00 -1.0241718963154419e+01
-   22  1.4973505700836185e+00  1.0712683327319574e+00  6.7413935914321712e+00
+   22  1.4374544034911272e+00 -9.5656370964487103e-01  6.5980789669241569e+00
-   23 -4.4865766347042468e+00 -3.8185091520236116e+00  4.2817682561025867e+00
+   23 -4.4376821117692176e+00 -3.8947548010087796e+00  4.1208787227921038e+00
-   24 -2.4197806588078703e+00  9.8687406957238029e+00 -2.3585711007230041e+00
+   24 -1.5247815933638265e+00  1.1713843272625617e+01 -6.0248223323521604e+00
-   25  3.5804022684917332e+00 -3.1080767536674005e+00  3.9458463586096970e+00
+   25  3.1898863386468577e+00 -4.1364515802851436e+00  3.9097585091440594e+00
-   26 -2.0751789623087848e+00 -7.6352193307876766e+00 -4.5052467808202223e-01
+   26 -2.2629415636619381e+00 -8.5609820249335087e+00 -1.1581224704665538e+00
-   27 -2.8475395052833852e+00  1.1111959093179417e+01 -4.4252374188335644e+00
+   27 -3.6829593583586151e+00  1.0444039166475267e+01 -3.7821850434646627e+00
-   28  4.8464204075747359e+00 -5.2910383050538492e+00  4.0808901405648896e+00
+   28  5.4031537104784855e+00 -4.4754845440910707e+00  3.6816742644554843e+00
-   29 -1.2636120082903082e+00 -6.1719354975176035e+00  9.2219267915908476e-01
+   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
+    1  2.2425199864949272e+00 -5.7185268117056043e-02  4.3203484436437956e-01
-    2  3.0183044940246062e-01 -2.1770211242302246e+00 -1.8796316672405435e+00
+    2 -1.2953282231918894e-01 -3.4675950045872330e+00 -1.3398768542921780e+00
-    3 -1.5579134024760494e-02 -8.6577075665555045e-02  3.0374580927846943e-02
+    3 -1.5576933865004368e-02 -8.6576616933096762e-02  3.0374805119446222e-02
-    4  5.2605597845996610e-02  1.0081774332824270e-02 -3.0969764881211892e-01
+    4  5.2594937495592908e-02  1.0083837924927244e-02 -3.0970246073870022e-01
-    5 -3.9802063955902828e-01  7.0541551998225649e-01 -7.9105180426906119e-02
+    5 -3.9802884083965534e-01  7.0541446618110337e-01 -7.9104505633399519e-02
-    6  2.0115016302231399e+00 -3.7433268305651115e+00 -2.9688564502920158e+00
+    6  2.0114733380305516e+00 -3.7433607398217483e+00 -2.9688665724203247e+00
-    7 -3.2650169036425236e-01  7.4540116984953042e-01  3.8864116015671808e+00
+    7 -3.2646062589844127e-01  7.4545113602886504e-01  3.8864515374233779e+00
-    8 -1.6992053224967520e+00  4.1770597030834642e+00  2.4329396564406349e+00
+    8 -1.6992144552176487e+00  4.1770867949498349e+00  2.4329479646797592e+00
-    9  1.8250267620013743e+00 -5.6775189439742455e+00  1.6562371734234631e+00
+    9  1.8250302102601557e+00 -5.6775183441065051e+00  1.6562334058459376e+00
-   10 -2.9411864176775349e-01  4.2484150168808632e-01 -2.0454722162066086e-01
+   10 -2.9411499784567297e-01  4.2483825717579743e-01 -2.0454944575981404e-01
-   11 -9.8864600485826815e-01  1.1292383541031983e+00 -5.3894807546123469e-01
+   11 -9.6852892734814910e-01  1.2825160904684365e+00 -4.0863298208468957e-01
-   12  3.3107287761242974e+00 -7.6414239662660099e-01  1.2747075215620911e+00
+   12  3.3107072705734946e+00 -7.6411402305007570e-01  1.2747076834264663e+00
-   13 -3.8336813011366144e-01 -1.2486400314578122e-02 -9.4718485253563467e-03
+   13 -3.0999843695510060e-01  2.5003385487095964e-01  1.0600468871727173e-01
-   14 -1.2290837060322926e+00  4.4862678961891689e-01 -1.5069551071827086e-02
+   14 -1.2638813019667337e+00  5.9487350384637094e-01  2.0105698487957110e-01
-   15  2.2244012017801007e-01 -1.6546887582342559e-01 -9.6944707732754809e-01
+   15  3.4335793714273627e-01 -1.5950553742170387e-02 -1.0791712067698431e+00
-   16 -1.0531155341397860e+00 -3.6654926990083037e-01  2.7960996028622298e+00
+   16 -1.0530808398954454e+00 -3.6657367999349177e-01  2.7960862384014673e+00
-   17 -2.3452245945824948e+00  6.0586966641613316e+00 -7.7701709031633026e+00
+   17 -2.4285042656947571e+00  5.1576639561985473e+00 -6.9782029543394053e+00
-   18  1.2287925114358347e+00  6.6283596097346500e+00 -9.8694991818018014e+00
+   18 -3.7929628350149169e-01  1.0420786070107907e+01 -9.5123267863543006e+00
-   19  1.6548495610099294e+00 -1.6299328734082061e+00  5.6681416753764280e+00
+   19  1.8527235581340016e+00 -1.4163845910512083e+00  7.5667871079591533e+00
-   20 -3.4405939298489487e+00 -3.1595057592530829e+00  4.2031829943411507e+00
+   20 -3.2257007148929735e+00 -3.8484754900366887e+00  5.3176481256299590e+00
-   21  2.4999236613139768e+00  1.4581441593082431e+00 -1.0498791509490704e+01
+   21  4.0318672433929734e+00  1.5871903248026678e+00 -1.0237421892763503e+01
-   22  1.5230738475837411e+00  1.0948611353935194e+00  6.7461577757855986e+00
+   22  1.4629760972442929e+00 -9.3386175185967235e-01  6.6032592166314519e+00
-   23 -4.5208030817248321e+00 -3.8176488387685179e+00  4.2715025892256220e+00
+   23 -4.4717803858275476e+00 -3.8939153227171523e+00  4.1111064353488365e+00
-   24 -2.4424910840260479e+00  9.8889784537097576e+00 -2.3784455147561552e+00
+   24 -1.5477331915053858e+00  1.1733740828713346e+01 -6.0432763590713154e+00
-   25  3.6199382208005479e+00 -3.1023007862101899e+00  3.9803408068580102e+00
+   25  3.2290132418876336e+00 -4.1305242042670889e+00  3.9442459043882159e+00
-   26 -2.0901080780170158e+00 -7.6586474495008154e+00 -4.6300658746615819e-01
+   26 -2.2770020178904948e+00 -8.5834251121651697e+00 -1.1704818988226089e+00
-   27 -2.8661140489132810e+00  1.1127847846706011e+01 -4.4084385064798797e+00
+   27 -3.7015228676694329e+00  1.0459984537547431e+01 -3.7654963783953805e+00
-   28  4.8657388732889295e+00 -5.2969930881855793e+00  4.0790567237989928e+00
+   28  5.4222452431134922e+00 -4.4818388539753489e+00  3.6800169942739531e+00
-   29 -1.2659132198580254e+00 -6.1822751233574085e+00  9.0587140991575621e-01
+   29 -1.2945511546367356e+00 -6.0823641023924875e+00  5.8148360356210294e-02
 ...

unittest/force-styles/tests/mol-pair-coul_cut_global.yaml

@@ -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
+...