Commit 54fc194e authored by sjplimp's avatar sjplimp Committed by GitHub
Browse files

Merge pull request #199 from akohlmey/small-changes 

Collected small changes and bugfixes
parents b3d2fb91 19984c9b

examples/USER/quip/in.gap

+0 −1
Original line number Diff line number Diff line
@@ -18,6 +18,5 @@ thermo 10 
timestep	0.001



dump		1 all custom 10 dump.gap id fx fy fz

dump_modify     1 format "%d %20.15g  %20.15g %20.15g"



run		40

examples/USER/quip/in.sw

+0 −1
Original line number Diff line number Diff line
@@ -18,6 +18,5 @@ thermo 10 
timestep	0.001



dump		1 all custom 10 dump.sw id fx fy fz

dump_modify     1 format "%d %20.15g  %20.15g %20.15g"



run		1

lib/quip/Makefile.lammps

+3 −1
Original line number Diff line number Diff line
@@ -13,8 +13,10 @@ $(error Environment variable QUIP_ARCH must be set.) 
endif



include ${QUIP_ROOT}/build/${QUIP_ARCH}/Makefile.inc

include ${QUIP_ROOT}/Makefile.rules



quip_SYSLIB = -lquip

quip_SYSLIB += ${NETCDF_SYSLIBS}

quip_SYSLIB += ${MATH_LINKOPTS}



ifeq (${F95},gfortran)
@@ -25,4 +27,4 @@ else 
$(error fortran compiler >>${F95}<< not recognised. Edit lib/quip/Makefile.lammps to specify the fortran library your linker should link to)

endif



quip_SYSPATH = -L${QUIP_ROOT}/build/${QUIP_ARCH} -L${QUIP_ROOT}/src/FoX-4.0.3/objs.${QUIP_ARCH}/lib
 
quip_SYSPATH = -L${QUIP_ROOT}/build/${QUIP_ARCH}

src/KOKKOS/pair_reax_c_kokkos.h

+1 −1
Original line number Diff line number Diff line
@@ -23,7 +23,7 @@ PairStyle(reax/c/kk/host,PairReaxCKokkos<LMPHostType>) 
#ifndef LMP_PAIR_REAXC_KOKKOS_H

#define LMP_PAIR_REAXC_KOKKOS_H



#include "stdio.h"

#include <stdio.h>

#include "pair_kokkos.h"

#include "pair_reax_c.h"

#include "neigh_list_kokkos.h"

src/USER-DPD/atom_vec_dpd.cpp

+2 −0
Original line number Diff line number Diff line
@@ -589,6 +589,8 @@ int AtomVecDPD::unpack_comm_hybrid(int n, int first, double *buf) 
    uCond[i] = buf[m++];

    uMech[i] = buf[m++];

    uChem[i] = buf[m++];

    uCG[i] = buf[m++];

    uCGnew[i] = buf[m++];

  }

  return m;

}

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