diff --git a/src/MAKE/Makefile.mac_mpi b/src/MAKE/Makefile.mac_mpi index dfe88546c7..2c9d6d3541 100755 --- a/src/MAKE/Makefile.mac_mpi +++ b/src/MAKE/Makefile.mac_mpi @@ -1,4 +1,4 @@ -# mac_mpi = Apple PowerBook G4 laptop, mpic++, gfortran, fink LAM/MPI, fink FFTW 2.1.5 +# mac_mpi = Apple PowerBook G4 laptop, ccache mpic++, gfortran, fink LAM/MPI, fink FFTW 2.1.5 SHELL = /bin/sh @@ -7,10 +7,10 @@ SHELL = /bin/sh # generally no need to edit this section # unless additional compiler/linker flags or libraries needed for your machine -CC = mpic++ +CC = ccache ${MPI_GCC4_PATH}/mpic++ CCFLAGS = -O -MMD -MG DEPFLAGS = -M -LINK = mpic++ +LINK = ccache ${MPI_GCC4_PATH}/mpic++ LINKFLAGS = -O LIB = ARCHIVE = ar diff --git a/src/MAKE/Makefile.serial b/src/MAKE/Makefile.serial index b9556af5e4..0f2f6ee90b 100755 --- a/src/MAKE/Makefile.serial +++ b/src/MAKE/Makefile.serial @@ -7,11 +7,11 @@ SHELL = /bin/sh # generally no need to edit this section # unless additional compiler/linker flags or libraries needed for your machine -CC = g++4 -CCFLAGS = -O +CC = ccache g++-4 +CCFLAGS = -v -O DEPFLAGS = -M -LINK = g++4 -LINKFLAGS = -O +LINK = ccache g++-4 +LINKFLAGS = -v -O LIB = ARCHIVE = ar ARFLAGS = -rc @@ -34,6 +34,7 @@ MPI_INC = -I../STUBS MPI_PATH = MPI_LIB = ../STUBS/libmpi.a + # FFT library, can be -DFFT_NONE if not using PPPM from kspace package # INC = -DFFT_FFTW, -DFFT_INTEL, -DFFT_NONE, etc, FFT compiler settings # PATH = path for FFT library diff --git a/src/Makefile b/src/Makefile index d6e0999012..fe65b44f7e 100755 --- a/src/Makefile +++ b/src/Makefile @@ -18,7 +18,7 @@ PACKAGE = asphere class2 colloid dipole dsmc gpu granular \ shock srd xtc PACKUSER = user-ackland user-atc user-cd-eam user-cg-cmm user-eff \ - user-ewaldn user-imd user-smd + user-ewaldn user-imd user-quip user-smd PACKALL = $(PACKAGE) $(PACKUSER) diff --git a/src/REAX/pair_reax.cpp b/src/REAX/pair_reax.cpp index fe8d18fb81..8fa2b86069 100644 --- a/src/REAX/pair_reax.cpp +++ b/src/REAX/pair_reax.cpp @@ -51,6 +51,9 @@ PairREAX::PairREAX(LAMMPS *lmp) : Pair(lmp) one_coeff = 1; no_virial_compute = 1; + nextra = 14; + pvector = new double[nextra]; + cutmax = 0.0; hbcut = 6.0; ihbnew = 1; @@ -85,6 +88,8 @@ PairREAX::PairREAX(LAMMPS *lmp) : Pair(lmp) PairREAX::~PairREAX() { + delete [] pvector; + if (allocated) { memory->destroy_2d_int_array(setflag); memory->destroy_2d_double_array(cutsq); @@ -183,7 +188,6 @@ void PairREAX::compute(int eflag, int vflag) // compute_charge already contributed to eatom if (eflag && eflag_global) { - // output_itemized_energy(energy_charge_equilibration); evdwl += FORTRAN(cbkenergies, CBKENERGIES).eb; evdwl += FORTRAN(cbkenergies, CBKENERGIES).ea; evdwl += FORTRAN(cbkenergies, CBKENERGIES).elp; @@ -202,6 +206,25 @@ void PairREAX::compute(int eflag, int vflag) eng_vdwl += evdwl; eng_coul += ecoul; + + // Store the different parts of the energy + // in a list for output by compute pair command + + pvector[0] = FORTRAN(cbkenergies, CBKENERGIES).eb; + pvector[1] = FORTRAN(cbkenergies, CBKENERGIES).ea; + pvector[2] = FORTRAN(cbkenergies, CBKENERGIES).elp; + pvector[3] = FORTRAN(cbkenergies, CBKENERGIES).emol; + pvector[4] = FORTRAN(cbkenergies, CBKENERGIES).ev; + pvector[5] = FORTRAN(cbkenergies, CBKENERGIES).epen; + pvector[6] = FORTRAN(cbkenergies, CBKENERGIES).ecoa; + pvector[7] = FORTRAN(cbkenergies, CBKENERGIES).ehb; + pvector[8] = FORTRAN(cbkenergies, CBKENERGIES).et; + pvector[9] = FORTRAN(cbkenergies, CBKENERGIES).eco; + pvector[10] = FORTRAN(cbkenergies, CBKENERGIES).ew; + pvector[11] = FORTRAN(cbkenergies, CBKENERGIES).ep; + pvector[12] = FORTRAN(cbkenergies, CBKENERGIES).efi; + pvector[13] = energy_charge_equilibration; + } if (eflag && eflag_atom) { diff --git a/src/REAX/pair_reax.h b/src/REAX/pair_reax.h index 204db5f93e..ca87386e66 100644 --- a/src/REAX/pair_reax.h +++ b/src/REAX/pair_reax.h @@ -88,7 +88,6 @@ class PairREAX : public Pair { int[], double[], double[]); void charge_reax(const int &, const int &, double[], double[], int[], int[], double[]); - void output_itemized_energy(double); }; } diff --git a/src/STUBS/Makefile b/src/STUBS/Makefile index 38d013cbb8..4281d89a19 100644 --- a/src/STUBS/Makefile +++ b/src/STUBS/Makefile @@ -15,7 +15,7 @@ OBJ = $(SRC:.c=.o) # System-specific settings -CC = g++ +CC = icc CCFLAGS = -O ARCHIVE = ar ARCHFLAG = rs