Merge pull request #1374 from akohlmey/collected-small-fixes

Collected small changes for the next patch release

cmake/CMakeLists.txt

@@ -613,8 +613,9 @@ if(PKG_USER-PLUMED)
 endif()
 
 if(PKG_USER-MOLFILE)
+  set(MOLFILE_INCLUDE_DIRS "${LAMMPS_LIB_SOURCE_DIR}/molfile" CACHE STRING "Path to VMD molfile plugin headers")
   add_library(molfile INTERFACE)
-  target_include_directories(molfile INTERFACE ${LAMMPS_LIB_SOURCE_DIR}/molfile)
+  target_include_directories(molfile INTERFACE ${MOLFILE_INCLUDE_DIRS})
   target_link_libraries(molfile INTERFACE ${CMAKE_DL_LIBS})
   list(APPEND LAMMPS_LINK_LIBS molfile)
 endif()
@@ -626,7 +627,6 @@ if(PKG_USER-NETCDF)
   add_definitions(-DLMP_HAS_NETCDF -DNC_64BIT_DATA=0x0020)
 endif()
 
-
 if(PKG_USER-SMD)
   option(DOWNLOAD_EIGEN3 "Download Eigen3 instead of using an already installed one)" OFF)
   if(DOWNLOAD_EIGEN3)

doc/src/Build_extras.txt

@@ -895,7 +895,17 @@ USER-MOLFILE package :h4,link(user-molfile)
 
 [CMake build]:
 
-No additional settings are needed besides "-D PKG_USER-MOLFILE=yes".
+-D MOLFILE_INCLUDE_DIRS=path   # (optional) path where VMD molfile plugin headers are installed
+-D PKG_USER-MOLFILE=yes     :pre
+
+
+Using "-D PKG_USER-MOLFILE=yes" enables the package, and setting
+"-D MOLFILE_INCLUDE DIRS" allows to provide a custom location for
+the molfile plugin header files. These should match the ABI of the
+plugin files used, and thus one typically sets them to include
+folder of the local VMD installation in use. LAMMPS ships with a
+couple of default header files that correspond to a popular VMD
+version, usually the latest release.
 
 [Traditional make]:
 
@@ -904,7 +914,11 @@ loading library libdl.a that is typically present on all systems.  It
 is required for LAMMPS to link with this package.  If the setting is
 not valid for your system, you will need to edit the Makefile.lammps
 file.  See lib/molfile/README and lib/molfile/Makefile.lammps for
-details.
+details. It is also possible to configure a different folder with
+the VMD molfile plugin header files. LAMMPS ships with a couple of
+default headers, but these are not compatible with all VMD versions,
+so it is often best to change this setting to the location of the
+same include files of the local VMD installation in use.
 
 :line
 

lib/gpu/lal_device.cpp

@@ -237,7 +237,7 @@ int DeviceT::set_ocl_params(char *ocl_vendor) {
                         " -DBLOCK_CELL_ID="+params[11]+
                         " -DMAX_BIO_SHARED_TYPES="+params[12];
   }
-  _ocl_compile_string="-cl-fast-relaxed-math -cl-mad-enable "+std::string(OCL_INT_TYPE)+" "+
+  _ocl_compile_string="-cl-std=CL1.2 -cl-fast-relaxed-math -cl-mad-enable "+std::string(OCL_INT_TYPE)+" "+
                       std::string(OCL_PRECISION_COMPILE)+" "+_ocl_vendor_string;
   #endif
   return 0;

src/CLASS2/pair_lj_class2.cpp

@@ -38,20 +38,20 @@ PairLJClass2::PairLJClass2(LAMMPS *lmp) : Pair(lmp)
 
 PairLJClass2::~PairLJClass2()
 {
-  if (!copymode) {
-    if (allocated) {
-      memory->destroy(setflag);
-      memory->destroy(cutsq);
+  if (copymode) return;
 
-      memory->destroy(cut);
-      memory->destroy(epsilon);
-      memory->destroy(sigma);
-      memory->destroy(lj1);
-      memory->destroy(lj2);
-      memory->destroy(lj3);
-      memory->destroy(lj4);
-      memory->destroy(offset);
-    }
+  if (allocated) {
+    memory->destroy(setflag);
+    memory->destroy(cutsq);
+
+    memory->destroy(cut);
+    memory->destroy(epsilon);
+    memory->destroy(sigma);
+    memory->destroy(lj1);
+    memory->destroy(lj2);
+    memory->destroy(lj3);
+    memory->destroy(lj4);
+    memory->destroy(offset);
   }
 }
 

src/CLASS2/pair_lj_class2_coul_cut.cpp

@@ -39,23 +39,23 @@ PairLJClass2CoulCut::PairLJClass2CoulCut(LAMMPS *lmp) : Pair(lmp)
 
 PairLJClass2CoulCut::~PairLJClass2CoulCut()
 {
-  if (!copymode) {
-    if (allocated) {
-      memory->destroy(setflag);
-      memory->destroy(cutsq);
+  if (copymode) return;
 
-      memory->destroy(cut_lj);
-      memory->destroy(cut_ljsq);
-      memory->destroy(cut_coul);
-      memory->destroy(cut_coulsq);
-      memory->destroy(epsilon);
-      memory->destroy(sigma);
-      memory->destroy(lj1);
-      memory->destroy(lj2);
-      memory->destroy(lj3);
-      memory->destroy(lj4);
-      memory->destroy(offset);
-    }
+  if (allocated) {
+    memory->destroy(setflag);
+    memory->destroy(cutsq);
+
+    memory->destroy(cut_lj);
+    memory->destroy(cut_ljsq);
+    memory->destroy(cut_coul);
+    memory->destroy(cut_coulsq);
+    memory->destroy(epsilon);
+    memory->destroy(sigma);
+    memory->destroy(lj1);
+    memory->destroy(lj2);
+    memory->destroy(lj3);
+    memory->destroy(lj4);
+    memory->destroy(offset);
   }
 }
 

src/CLASS2/pair_lj_class2_coul_long.cpp

@@ -50,21 +50,21 @@ PairLJClass2CoulLong::PairLJClass2CoulLong(LAMMPS *lmp) : Pair(lmp)
 
 PairLJClass2CoulLong::~PairLJClass2CoulLong()
 {
-  if (!copymode) {
-    if (allocated) {
-      memory->destroy(setflag);
-      memory->destroy(cutsq);
+  if (copymode) return;
 
-      memory->destroy(cut_lj);
-      memory->destroy(cut_ljsq);
-      memory->destroy(epsilon);
-      memory->destroy(sigma);
-      memory->destroy(lj1);
-      memory->destroy(lj2);
-      memory->destroy(lj3);
-      memory->destroy(lj4);
-      memory->destroy(offset);
-    }
+  if (allocated) {
+    memory->destroy(setflag);
+    memory->destroy(cutsq);
+
+    memory->destroy(cut_lj);
+    memory->destroy(cut_ljsq);
+    memory->destroy(epsilon);
+    memory->destroy(sigma);
+    memory->destroy(lj1);
+    memory->destroy(lj2);
+    memory->destroy(lj3);
+    memory->destroy(lj4);
+    memory->destroy(offset);
   }
   if (ftable) free_tables();
 }

src/KSPACE/pair_buck_coul_long.cpp

@@ -50,23 +50,23 @@ PairBuckCoulLong::PairBuckCoulLong(LAMMPS *lmp) : Pair(lmp)
 
 PairBuckCoulLong::~PairBuckCoulLong()
 {
-  if (!copymode) {
-    if (allocated) {
-      memory->destroy(setflag);
-      memory->destroy(cutsq);
+  if (copymode) return;
 
-      memory->destroy(cut_lj);
-      memory->destroy(cut_ljsq);
-      memory->destroy(a);
-      memory->destroy(rho);
-      memory->destroy(c);
-      memory->destroy(rhoinv);
-      memory->destroy(buck1);
-      memory->destroy(buck2);
-      memory->destroy(offset);
-    }
-    if (ftable) free_tables();
+  if (allocated) {
+    memory->destroy(setflag);
+    memory->destroy(cutsq);
+
+    memory->destroy(cut_lj);
+    memory->destroy(cut_ljsq);
+    memory->destroy(a);
+    memory->destroy(rho);
+    memory->destroy(c);
+    memory->destroy(rhoinv);
+    memory->destroy(buck1);
+    memory->destroy(buck2);
+    memory->destroy(offset);
   }
+  if (ftable) free_tables();
 }
 
 /* ---------------------------------------------------------------------- */

src/KSPACE/pair_coul_long.cpp

@@ -55,15 +55,15 @@ PairCoulLong::PairCoulLong(LAMMPS *lmp) : Pair(lmp)
 
 PairCoulLong::~PairCoulLong()
 {
-  if (!copymode) {
-    if (allocated) {
-      memory->destroy(setflag);
-      memory->destroy(cutsq);
+  if (copymode) return;
 
-      memory->destroy(scale);
-    }
-    if (ftable) free_tables();
+  if (allocated) {
+    memory->destroy(setflag);
+    memory->destroy(cutsq);
+
+    memory->destroy(scale);
   }
+  if (ftable) free_tables();
 }
 
 /* ---------------------------------------------------------------------- */

src/KSPACE/pair_lj_charmm_coul_long.cpp

@@ -59,27 +59,27 @@ PairLJCharmmCoulLong::PairLJCharmmCoulLong(LAMMPS *lmp) : Pair(lmp)
 
 PairLJCharmmCoulLong::~PairLJCharmmCoulLong()
 {
-  if (!copymode) {
-    if (allocated) {
-      memory->destroy(setflag);
-      memory->destroy(cutsq);
+  if (copymode) return;
 
-      memory->destroy(epsilon);
-      memory->destroy(sigma);
-      memory->destroy(eps14);
-      memory->destroy(sigma14);
-      memory->destroy(lj1);
-      memory->destroy(lj2);
-      memory->destroy(lj3);
-      memory->destroy(lj4);
-      memory->destroy(lj14_1);
-      memory->destroy(lj14_2);
-      memory->destroy(lj14_3);
-      memory->destroy(lj14_4);
-      memory->destroy(offset);
-    }
-    if (ftable) free_tables();
+  if (allocated) {
+    memory->destroy(setflag);
+    memory->destroy(cutsq);
+
+    memory->destroy(epsilon);
+    memory->destroy(sigma);
+    memory->destroy(eps14);
+    memory->destroy(sigma14);
+    memory->destroy(lj1);
+    memory->destroy(lj2);
+    memory->destroy(lj3);
+    memory->destroy(lj4);
+    memory->destroy(lj14_1);
+    memory->destroy(lj14_2);
+    memory->destroy(lj14_3);
+    memory->destroy(lj14_4);
+    memory->destroy(offset);
   }
+  if (ftable) free_tables();
 }
 
 /* ---------------------------------------------------------------------- */

src/KSPACE/pair_lj_charmmfsw_coul_long.cpp

@@ -77,27 +77,6 @@ PairLJCharmmfswCoulLong::PairLJCharmmfswCoulLong(LAMMPS *lmp) : Pair(lmp)
 
 PairLJCharmmfswCoulLong::~PairLJCharmmfswCoulLong()
 {
-  if (!copymode) {
-    if (allocated) {
-      memory->destroy(setflag);
-      memory->destroy(cutsq);
-
-      memory->destroy(epsilon);
-      memory->destroy(sigma);
-      memory->destroy(eps14);
-      memory->destroy(sigma14);
-      memory->destroy(lj1);
-      memory->destroy(lj2);
-      memory->destroy(lj3);
-      memory->destroy(lj4);
-      memory->destroy(lj14_1);
-      memory->destroy(lj14_2);
-      memory->destroy(lj14_3);
-      memory->destroy(lj14_4);
-    }
-    if (ftable) free_tables();
-  }
-
   // switch qqr2e back from CHARMM value to LAMMPS value
 
   if (update && strcmp(update->unit_style,"real") == 0) {
@@ -106,6 +85,27 @@ PairLJCharmmfswCoulLong::~PairLJCharmmfswCoulLong()
                      " conversion constant");
     force->qqr2e = force->qqr2e_lammps_real;
   }
+
+  if (copymode) return;
+
+  if (allocated) {
+    memory->destroy(setflag);
+    memory->destroy(cutsq);
+
+    memory->destroy(epsilon);
+    memory->destroy(sigma);
+    memory->destroy(eps14);
+    memory->destroy(sigma14);
+    memory->destroy(lj1);
+    memory->destroy(lj2);
+    memory->destroy(lj3);
+    memory->destroy(lj4);
+    memory->destroy(lj14_1);
+    memory->destroy(lj14_2);
+    memory->destroy(lj14_3);
+    memory->destroy(lj14_4);
+  }
+  if (ftable) free_tables();
 }
 
 /* ---------------------------------------------------------------------- */

src/MOLECULE/pair_lj_charmm_coul_charmm.cpp

@@ -43,8 +43,9 @@ PairLJCharmmCoulCharmm::PairLJCharmmCoulCharmm(LAMMPS *lmp) : Pair(lmp)
 
 PairLJCharmmCoulCharmm::~PairLJCharmmCoulCharmm()
 {
-  if (!copymode) {
-   if (allocated) {
+  if (copymode) return;
+
+  if (allocated) {
     memory->destroy(setflag);
     memory->destroy(cutsq);
 
@@ -60,7 +61,6 @@ PairLJCharmmCoulCharmm::~PairLJCharmmCoulCharmm()
     memory->destroy(lj14_2);
     memory->destroy(lj14_3);
     memory->destroy(lj14_4);
-   }
   }
 }
 

src/MOLECULE/pair_lj_charmmfsw_coul_charmmfsh.cpp

@@ -62,26 +62,6 @@ PairLJCharmmfswCoulCharmmfsh::PairLJCharmmfswCoulCharmmfsh(LAMMPS *lmp) :
 
 PairLJCharmmfswCoulCharmmfsh::~PairLJCharmmfswCoulCharmmfsh()
 {
-  if (!copymode) {
-    if (allocated) {
-      memory->destroy(setflag);
-      memory->destroy(cutsq);
-
-      memory->destroy(epsilon);
-      memory->destroy(sigma);
-      memory->destroy(eps14);
-      memory->destroy(sigma14);
-      memory->destroy(lj1);
-      memory->destroy(lj2);
-      memory->destroy(lj3);
-      memory->destroy(lj4);
-      memory->destroy(lj14_1);
-      memory->destroy(lj14_2);
-      memory->destroy(lj14_3);
-      memory->destroy(lj14_4);
-    }
-  }
-
   // switch qqr2e back from CHARMM value to LAMMPS value
 
   if (update && strcmp(update->unit_style,"real") == 0) {
@@ -90,6 +70,26 @@ PairLJCharmmfswCoulCharmmfsh::~PairLJCharmmfswCoulCharmmfsh()
                      " conversion constant");
     force->qqr2e = force->qqr2e_lammps_real;
   }
+
+  if (copymode) return;
+
+  if (allocated) {
+    memory->destroy(setflag);
+    memory->destroy(cutsq);
+
+    memory->destroy(epsilon);
+    memory->destroy(sigma);
+    memory->destroy(eps14);
+    memory->destroy(sigma14);
+    memory->destroy(lj1);
+    memory->destroy(lj2);
+    memory->destroy(lj3);
+    memory->destroy(lj4);
+    memory->destroy(lj14_1);
+    memory->destroy(lj14_2);
+    memory->destroy(lj14_3);
+    memory->destroy(lj14_4);
+  }
 }
 
 /* ---------------------------------------------------------------------- */

src/USER-FEP/pair_lj_class2_coul_cut_soft.cpp

@@ -39,24 +39,24 @@ PairLJClass2CoulCutSoft::PairLJClass2CoulCutSoft(LAMMPS *lmp) : Pair(lmp)
 
 PairLJClass2CoulCutSoft::~PairLJClass2CoulCutSoft()
 {
-  if (!copymode) {
-    if (allocated) {
-      memory->destroy(setflag);
-      memory->destroy(cutsq);
+  if (copymode) return;
 
-      memory->destroy(cut_lj);
-      memory->destroy(cut_ljsq);
-      memory->destroy(cut_coul);
-      memory->destroy(cut_coulsq);
-      memory->destroy(epsilon);
-      memory->destroy(sigma);
-      memory->destroy(lambda);
-      memory->destroy(lj1);
-      memory->destroy(lj2);
-      memory->destroy(lj3);
-      memory->destroy(lj4);
-      memory->destroy(offset);
-    }
+  if (allocated) {
+    memory->destroy(setflag);
+    memory->destroy(cutsq);
+
+    memory->destroy(cut_lj);
+    memory->destroy(cut_ljsq);
+    memory->destroy(cut_coul);
+    memory->destroy(cut_coulsq);
+    memory->destroy(epsilon);
+    memory->destroy(sigma);
+    memory->destroy(lambda);
+    memory->destroy(lj1);
+    memory->destroy(lj2);
+    memory->destroy(lj3);
+    memory->destroy(lj4);
+    memory->destroy(offset);
   }
 }
 

src/USER-FEP/pair_lj_class2_coul_long_soft.cpp

@@ -49,22 +49,22 @@ PairLJClass2CoulLongSoft::PairLJClass2CoulLongSoft(LAMMPS *lmp) : Pair(lmp)
 
 PairLJClass2CoulLongSoft::~PairLJClass2CoulLongSoft()
 {
-  if (!copymode) {
-    if (allocated) {
-      memory->destroy(setflag);
-      memory->destroy(cutsq);
+  if (copymode) return;
 
-      memory->destroy(cut_lj);
-      memory->destroy(cut_ljsq);
-      memory->destroy(epsilon);
-      memory->destroy(sigma);
-      memory->destroy(lambda);
-      memory->destroy(lj1);
-      memory->destroy(lj2);
-      memory->destroy(lj3);
-      memory->destroy(lj4);
-      memory->destroy(offset);
-    }
+  if (allocated) {
+    memory->destroy(setflag);
+    memory->destroy(cutsq);
+
+    memory->destroy(cut_lj);
+    memory->destroy(cut_ljsq);
+    memory->destroy(epsilon);
+    memory->destroy(sigma);
+    memory->destroy(lambda);
+    memory->destroy(lj1);
+    memory->destroy(lj2);
+    memory->destroy(lj3);
+    memory->destroy(lj4);
+    memory->destroy(offset);
   }
 }
 

src/USER-FEP/pair_lj_class2_soft.cpp

@@ -32,28 +32,26 @@ using namespace MathConst;
 PairLJClass2Soft::PairLJClass2Soft(LAMMPS *lmp) : Pair(lmp)
 {
   writedata = 1;
-  allocated = 0;
 }
 
 /* ---------------------------------------------------------------------- */
 
 PairLJClass2Soft::~PairLJClass2Soft()
 {
-  if (!copymode) {
-    if (allocated) {
-      memory->destroy(setflag);
-      memory->destroy(cutsq);
+  if (copymode) return;
 
-      memory->destroy(cut);
-      memory->destroy(epsilon);
-      memory->destroy(sigma);
-      memory->destroy(lambda);
-      memory->destroy(lj1);
-      memory->destroy(lj2);
-      memory->destroy(lj3);
-      memory->destroy(offset);
-      allocated=0;
-    }
+  if (allocated) {
+    memory->destroy(setflag);
+    memory->destroy(cutsq);
+
+    memory->destroy(cut);
+    memory->destroy(epsilon);
+    memory->destroy(sigma);
+    memory->destroy(lambda);
+    memory->destroy(lj1);
+    memory->destroy(lj2);
+    memory->destroy(lj3);
+    memory->destroy(offset);
   }
 }
 

src/USER-MOFFF/pair_buck6d_coul_gauss_dsf.cpp

@@ -48,29 +48,29 @@ PairBuck6dCoulGaussDSF::PairBuck6dCoulGaussDSF(LAMMPS *lmp) : Pair(lmp)
 
 PairBuck6dCoulGaussDSF::~PairBuck6dCoulGaussDSF()
 {
-  if (!copymode) {
-    if (allocated) {
-      memory->destroy(setflag);
-      memory->destroy(cutsq);
+  if (copymode) return;
 
-      memory->destroy(cut_lj);
-      memory->destroy(cut_ljsq);
-      memory->destroy(alpha_ij);
-      memory->destroy(f_shift_ij);
-      memory->destroy(e_shift_ij);
-      memory->destroy(buck6d1);
-      memory->destroy(buck6d2);
-      memory->destroy(buck6d3);
-      memory->destroy(buck6d4);
-      memory->destroy(c0);
-      memory->destroy(c1);
-      memory->destroy(c2);
-      memory->destroy(c3);
-      memory->destroy(c4);
-      memory->destroy(c5);
-      memory->destroy(rsmooth_sq);
-      memory->destroy(offset);
-    }
+  if (allocated) {
+    memory->destroy(setflag);
+    memory->destroy(cutsq);
+
+    memory->destroy(cut_lj);
+    memory->destroy(cut_ljsq);
+    memory->destroy(alpha_ij);
+    memory->destroy(f_shift_ij);
+    memory->destroy(e_shift_ij);
+    memory->destroy(buck6d1);
+    memory->destroy(buck6d2);
+    memory->destroy(buck6d3);
+    memory->destroy(buck6d4);
+    memory->destroy(c0);
+    memory->destroy(c1);
+    memory->destroy(c2);
+    memory->destroy(c3);
+    memory->destroy(c4);
+    memory->destroy(c5);
+    memory->destroy(rsmooth_sq);
+    memory->destroy(offset);
   }
 }
 

src/USER-MOFFF/pair_buck6d_coul_gauss_long.cpp

@@ -51,27 +51,27 @@ PairBuck6dCoulGaussLong::PairBuck6dCoulGaussLong(LAMMPS *lmp) : Pair(lmp)
 
 PairBuck6dCoulGaussLong::~PairBuck6dCoulGaussLong()
 {
-  if (!copymode) {
-    if (allocated) {
-      memory->destroy(setflag);
-      memory->destroy(cutsq);
+  if (copymode) return;
 
-      memory->destroy(cut_lj);
-      memory->destroy(cut_ljsq);
-      memory->destroy(alpha_ij);
-      memory->destroy(buck6d1);
-      memory->destroy(buck6d2);
-      memory->destroy(buck6d3);
-      memory->destroy(buck6d4);
-      memory->destroy(c0);
-      memory->destroy(c1);
-      memory->destroy(c2);
-      memory->destroy(c3);
-      memory->destroy(c4);
-      memory->destroy(c5);
-      memory->destroy(rsmooth_sq);
-      memory->destroy(offset);
-    }
+  if (allocated) {
+    memory->destroy(setflag);
+    memory->destroy(cutsq);
+
+    memory->destroy(cut_lj);
+    memory->destroy(cut_ljsq);
+    memory->destroy(alpha_ij);
+    memory->destroy(buck6d1);
+    memory->destroy(buck6d2);
+    memory->destroy(buck6d3);
+    memory->destroy(buck6d4);
+    memory->destroy(c0);
+    memory->destroy(c1);
+    memory->destroy(c2);
+    memory->destroy(c3);
+    memory->destroy(c4);
+    memory->destroy(c5);
+    memory->destroy(rsmooth_sq);
+    memory->destroy(offset);
   }
 }
 

src/USER-SMTBQ/README

@@ -2,9 +2,11 @@ This package implements the Second Moment Tight Binding - QEq (SMTB-Q)
 potential for the description of ionocovalent bonds in oxides.
 
 Authors: Nicolas Salles, Emile Maras, Olivier Politano, Robert Tetot
-at LAAS-CNRS in France.
+at ICB, Universite de Bourgogne and ICMMO, Universite Paris-Sud.
 
-Contact emails:  lammps@u-bourgogne.fr, nsalles@laas.fr
+Contact emails:  lammps@u-bourgogne.fr, nsalles33@gmail.com
+
+This package is occasionally maintained.
 
 See the doc page for the pair_style smtbq command to get started.
 

src/dump.cpp

@@ -423,7 +423,12 @@ void Dump::write()
     atom->x = xpbc;
     atom->v = vpbc;
     atom->image = imagepbc;
+
+    // for triclinic, PBC is applied in lamda coordinates
+
+    if (domain->triclinic) domain->x2lamda(nlocal);
     domain->pbc();
+    if (domain->triclinic) domain->lamda2x(nlocal);
   }
 
   // pack my data into buf

src/pair.cpp

@@ -72,6 +72,9 @@ Pair::Pair(LAMMPS *lmp) : Pointers(lmp)
   single_extra = 0;
   svector = NULL;
 
+  setflag = NULL;
+  cutsq = NULL;
+
   ewaldflag = pppmflag = msmflag = dispersionflag = tip4pflag = dipoleflag = 0;
   reinitflag = 1;
 

src/pair_buck_coul_cut.cpp

@@ -42,7 +42,9 @@ PairBuckCoulCut::PairBuckCoulCut(LAMMPS *lmp) : Pair(lmp)
 
 PairBuckCoulCut::~PairBuckCoulCut()
 {
-  if (!copymode) {
+  if (copymode) return;
+
+  if (allocated) {
     memory->destroy(setflag);
     memory->destroy(cutsq);
 

src/pair_hybrid.cpp

@@ -46,7 +46,7 @@ PairHybrid::PairHybrid(LAMMPS *lmp) : Pair(lmp),
 
 PairHybrid::~PairHybrid()
 {
-  if (nstyles) {
+  if (nstyles > 0) {
     for (int m = 0; m < nstyles; m++) {
       delete styles[m];
       delete [] keywords[m];
@@ -242,11 +242,18 @@ void PairHybrid::settings(int narg, char **arg)
 
   // delete old lists, since cannot just change settings
 
-  if (nstyles) {
-    for (int m = 0; m < nstyles; m++) delete styles[m];
-    delete [] styles;
-    for (int m = 0; m < nstyles; m++) delete [] keywords[m];
-    delete [] keywords;
+  if (nstyles > 0) {
+    for (int m = 0; m < nstyles; m++) {
+      delete styles[m];
+      delete [] keywords[m];
+      if (special_lj[m])   delete [] special_lj[m];
+      if (special_coul[m]) delete [] special_coul[m];
+    }
+    delete[] styles;
+    delete[] keywords;
+    delete[] multiple;
+    delete[] special_lj;
+    delete[] special_coul;
   }
 
   if (allocated) {
@@ -669,6 +676,12 @@ void PairHybrid::read_restart(FILE *fp)
 
   // allocate list of sub-styles
 
+  delete[] styles;
+  delete[] keywords;
+  delete[] multiple;
+  delete[] special_lj;
+  delete[] special_coul;
+
   styles = new Pair*[nstyles];
   keywords = new char*[nstyles];
   multiple = new int[nstyles];

src/pair_lj_cut_coul_dsf.cpp

@@ -52,21 +52,21 @@ PairLJCutCoulDSF::PairLJCutCoulDSF(LAMMPS *lmp) : Pair(lmp)
 
 PairLJCutCoulDSF::~PairLJCutCoulDSF()
 {
-  if (!copymode) {
-    if (allocated) {
-      memory->destroy(setflag);
-      memory->destroy(cutsq);
+  if (copymode) return;
 
-      memory->destroy(cut_lj);
-      memory->destroy(cut_ljsq);
-      memory->destroy(epsilon);
-      memory->destroy(sigma);
-      memory->destroy(lj1);
-      memory->destroy(lj2);
-      memory->destroy(lj3);
-      memory->destroy(lj4);
-      memory->destroy(offset);
-    }
+  if (allocated) {
+    memory->destroy(setflag);
+    memory->destroy(cutsq);
+
+    memory->destroy(cut_lj);
+    memory->destroy(cut_ljsq);
+    memory->destroy(epsilon);
+    memory->destroy(sigma);
+    memory->destroy(lj1);
+    memory->destroy(lj2);
+    memory->destroy(lj3);
+    memory->destroy(lj4);
+    memory->destroy(offset);
   }
 }
 

src/pair_lj_expand.cpp

@@ -38,8 +38,9 @@ PairLJExpand::PairLJExpand(LAMMPS *lmp) : Pair(lmp)
 
 PairLJExpand::~PairLJExpand()
 {
-  if (!copymode) {
-   if (allocated) {
+  if (copymode) return;
+
+  if (allocated) {
     memory->destroy(setflag);
     memory->destroy(cutsq);
 
@@ -52,7 +53,6 @@ PairLJExpand::~PairLJExpand()
     memory->destroy(lj3);
     memory->destroy(lj4);
     memory->destroy(offset);
-   }
   }
 }
 

src/pair_lj_gromacs.cpp

@@ -41,8 +41,9 @@ PairLJGromacs::PairLJGromacs(LAMMPS *lmp) : Pair(lmp)
 
 PairLJGromacs::~PairLJGromacs()
 {
-  if (!copymode) {
-   if (allocated) {
+  if (copymode) return;
+
+  if (allocated) {
     memory->destroy(setflag);
     memory->destroy(cutsq);
 
@@ -60,7 +61,6 @@ PairLJGromacs::~PairLJGromacs()
     memory->destroy(ljsw3);
     memory->destroy(ljsw4);
     memory->destroy(ljsw5);
-   }
   }
 }
 

src/pair_lj_gromacs_coul_gromacs.cpp

@@ -41,8 +41,9 @@ PairLJGromacsCoulGromacs::PairLJGromacsCoulGromacs(LAMMPS *lmp) : Pair(lmp)
 
 PairLJGromacsCoulGromacs::~PairLJGromacsCoulGromacs()
 {
-  if (!copymode) {
-   if (allocated) {
+  if (copymode) return;
+
+  if (allocated) {
     memory->destroy(setflag);
     memory->destroy(cutsq);
 
@@ -57,7 +58,6 @@ PairLJGromacsCoulGromacs::~PairLJGromacsCoulGromacs()
     memory->destroy(ljsw3);
     memory->destroy(ljsw4);
     memory->destroy(ljsw5);
-   }
   }
 }