forked from lijiext/lammps
Removed output_itemized_energy(), added compute pair support
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5074 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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@ -1,4 +1,4 @@
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# mac_mpi = Apple PowerBook G4 laptop, mpic++, gfortran, fink LAM/MPI, fink FFTW 2.1.5
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# mac_mpi = Apple PowerBook G4 laptop, ccache mpic++, gfortran, fink LAM/MPI, fink FFTW 2.1.5
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SHELL = /bin/sh
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@ -7,10 +7,10 @@ SHELL = /bin/sh
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# generally no need to edit this section
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# unless additional compiler/linker flags or libraries needed for your machine
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CC = mpic++
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CC = ccache ${MPI_GCC4_PATH}/mpic++
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CCFLAGS = -O -MMD -MG
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DEPFLAGS = -M
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LINK = mpic++
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LINK = ccache ${MPI_GCC4_PATH}/mpic++
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LINKFLAGS = -O
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LIB =
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ARCHIVE = ar
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@ -7,11 +7,11 @@ SHELL = /bin/sh
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# generally no need to edit this section
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# unless additional compiler/linker flags or libraries needed for your machine
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CC = g++4
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CCFLAGS = -O
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CC = ccache g++-4
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CCFLAGS = -v -O
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DEPFLAGS = -M
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LINK = g++4
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LINKFLAGS = -O
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LINK = ccache g++-4
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LINKFLAGS = -v -O
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LIB =
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ARCHIVE = ar
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ARFLAGS = -rc
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@ -34,6 +34,7 @@ MPI_INC = -I../STUBS
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MPI_PATH =
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MPI_LIB = ../STUBS/libmpi.a
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# FFT library, can be -DFFT_NONE if not using PPPM from kspace package
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# INC = -DFFT_FFTW, -DFFT_INTEL, -DFFT_NONE, etc, FFT compiler settings
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# PATH = path for FFT library
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@ -18,7 +18,7 @@ PACKAGE = asphere class2 colloid dipole dsmc gpu granular \
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shock srd xtc
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PACKUSER = user-ackland user-atc user-cd-eam user-cg-cmm user-eff \
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user-ewaldn user-imd user-smd
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user-ewaldn user-imd user-quip user-smd
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PACKALL = $(PACKAGE) $(PACKUSER)
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@ -51,6 +51,9 @@ PairREAX::PairREAX(LAMMPS *lmp) : Pair(lmp)
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one_coeff = 1;
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no_virial_compute = 1;
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nextra = 14;
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pvector = new double[nextra];
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cutmax = 0.0;
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hbcut = 6.0;
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ihbnew = 1;
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@ -85,6 +88,8 @@ PairREAX::PairREAX(LAMMPS *lmp) : Pair(lmp)
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PairREAX::~PairREAX()
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{
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delete [] pvector;
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if (allocated) {
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memory->destroy_2d_int_array(setflag);
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memory->destroy_2d_double_array(cutsq);
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@ -183,7 +188,6 @@ void PairREAX::compute(int eflag, int vflag)
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// compute_charge already contributed to eatom
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if (eflag && eflag_global) {
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// output_itemized_energy(energy_charge_equilibration);
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evdwl += FORTRAN(cbkenergies, CBKENERGIES).eb;
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evdwl += FORTRAN(cbkenergies, CBKENERGIES).ea;
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evdwl += FORTRAN(cbkenergies, CBKENERGIES).elp;
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@ -202,6 +206,25 @@ void PairREAX::compute(int eflag, int vflag)
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eng_vdwl += evdwl;
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eng_coul += ecoul;
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// Store the different parts of the energy
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// in a list for output by compute pair command
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pvector[0] = FORTRAN(cbkenergies, CBKENERGIES).eb;
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pvector[1] = FORTRAN(cbkenergies, CBKENERGIES).ea;
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pvector[2] = FORTRAN(cbkenergies, CBKENERGIES).elp;
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pvector[3] = FORTRAN(cbkenergies, CBKENERGIES).emol;
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pvector[4] = FORTRAN(cbkenergies, CBKENERGIES).ev;
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pvector[5] = FORTRAN(cbkenergies, CBKENERGIES).epen;
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pvector[6] = FORTRAN(cbkenergies, CBKENERGIES).ecoa;
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pvector[7] = FORTRAN(cbkenergies, CBKENERGIES).ehb;
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pvector[8] = FORTRAN(cbkenergies, CBKENERGIES).et;
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pvector[9] = FORTRAN(cbkenergies, CBKENERGIES).eco;
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pvector[10] = FORTRAN(cbkenergies, CBKENERGIES).ew;
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pvector[11] = FORTRAN(cbkenergies, CBKENERGIES).ep;
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pvector[12] = FORTRAN(cbkenergies, CBKENERGIES).efi;
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pvector[13] = energy_charge_equilibration;
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}
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if (eflag && eflag_atom) {
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@ -88,7 +88,6 @@ class PairREAX : public Pair {
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int[], double[], double[]);
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void charge_reax(const int &, const int &, double[],
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double[], int[], int[], double[]);
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void output_itemized_energy(double);
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};
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}
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@ -15,7 +15,7 @@ OBJ = $(SRC:.c=.o)
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# System-specific settings
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CC = g++
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CC = icc
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CCFLAGS = -O
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ARCHIVE = ar
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ARCHFLAG = rs
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