forked from lijiext/lammps
210 lines
14 KiB
C
210 lines
14 KiB
C
// **************************************************************************
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// aux_fun1.h
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// -------------------
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// W. Michael Brown (ORNL)
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//
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// Device code for pair style auxiliary functions
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//
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// __________________________________________________________________________
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// This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
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// __________________________________________________________________________
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//
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// begin : Sat Oct 22 2011
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// email : brownw@ornl.gov
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// ***************************************************************************/
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#ifdef NV_KERNEL
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#include "lal_preprocessor.h"
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#endif
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#define atom_info(t_per_atom, ii, tid, offset) \
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tid=THREAD_ID_X; \
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offset=tid & (t_per_atom-1); \
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ii=fast_mul((int)BLOCK_ID_X,(int)(BLOCK_SIZE_X)/t_per_atom)+tid/t_per_atom;
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#define nbor_info(dev_nbor, dev_packed, nbor_pitch, t_per_atom, ii, offset, \
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i, numj, n_stride, nbor_end, nbor_begin) \
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i=dev_nbor[ii]; \
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nbor_begin=ii+nbor_pitch; \
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numj=dev_nbor[nbor_begin]; \
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if (dev_nbor==dev_packed) { \
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nbor_begin+=nbor_pitch+fast_mul(ii,t_per_atom-1); \
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n_stride=fast_mul(t_per_atom,nbor_pitch); \
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nbor_end=nbor_begin+fast_mul(numj/t_per_atom,n_stride)+(numj & (t_per_atom-1)); \
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nbor_begin+=offset; \
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} else { \
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nbor_begin+=nbor_pitch; \
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nbor_begin=dev_nbor[nbor_begin]; \
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nbor_end=nbor_begin+numj; \
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n_stride=t_per_atom; \
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nbor_begin+=offset; \
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}
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#if (ARCH < 300)
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#define store_answers(f, energy, virial, ii, inum, tid, t_per_atom, offset, \
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eflag, vflag, ans, engv) \
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if (t_per_atom>1) { \
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__local acctyp red_acc[6][BLOCK_PAIR]; \
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red_acc[0][tid]=f.x; \
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red_acc[1][tid]=f.y; \
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red_acc[2][tid]=f.z; \
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red_acc[3][tid]=energy; \
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for (unsigned int s=t_per_atom/2; s>0; s>>=1) { \
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if (offset < s) { \
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for (int r=0; r<4; r++) \
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red_acc[r][tid] += red_acc[r][tid+s]; \
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} \
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} \
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f.x=red_acc[0][tid]; \
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f.y=red_acc[1][tid]; \
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f.z=red_acc[2][tid]; \
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energy=red_acc[3][tid]; \
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if (vflag>0) { \
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for (int r=0; r<6; r++) \
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red_acc[r][tid]=virial[r]; \
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for (unsigned int s=t_per_atom/2; s>0; s>>=1) { \
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if (offset < s) { \
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for (int r=0; r<6; r++) \
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red_acc[r][tid] += red_acc[r][tid+s]; \
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} \
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} \
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for (int r=0; r<6; r++) \
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virial[r]=red_acc[r][tid]; \
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} \
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} \
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if (offset==0) { \
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int ei=ii; \
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if (eflag>0) { \
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engv[ei]=energy*(acctyp)0.5; \
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ei+=inum; \
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} \
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if (vflag>0) { \
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for (int i=0; i<6; i++) { \
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engv[ei]=virial[i]*(acctyp)0.5; \
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ei+=inum; \
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} \
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} \
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ans[ii]=f; \
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}
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#define store_answers_q(f, energy, e_coul, virial, ii, inum, tid, \
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t_per_atom, offset, eflag, vflag, ans, engv) \
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if (t_per_atom>1) { \
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__local acctyp red_acc[6][BLOCK_PAIR]; \
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red_acc[0][tid]=f.x; \
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red_acc[1][tid]=f.y; \
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red_acc[2][tid]=f.z; \
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red_acc[3][tid]=energy; \
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red_acc[4][tid]=e_coul; \
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for (unsigned int s=t_per_atom/2; s>0; s>>=1) { \
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if (offset < s) { \
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for (int r=0; r<5; r++) \
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red_acc[r][tid] += red_acc[r][tid+s]; \
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} \
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} \
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f.x=red_acc[0][tid]; \
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f.y=red_acc[1][tid]; \
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f.z=red_acc[2][tid]; \
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energy=red_acc[3][tid]; \
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e_coul=red_acc[4][tid]; \
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if (vflag>0) { \
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for (int r=0; r<6; r++) \
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red_acc[r][tid]=virial[r]; \
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for (unsigned int s=t_per_atom/2; s>0; s>>=1) { \
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if (offset < s) { \
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for (int r=0; r<6; r++) \
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red_acc[r][tid] += red_acc[r][tid+s]; \
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} \
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} \
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for (int r=0; r<6; r++) \
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virial[r]=red_acc[r][tid]; \
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} \
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} \
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if (offset==0) { \
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int ei=ii; \
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if (eflag>0) { \
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engv[ei]=energy*(acctyp)0.5; \
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ei+=inum; \
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engv[ei]=e_coul*(acctyp)0.5; \
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ei+=inum; \
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} \
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if (vflag>0) { \
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for (int i=0; i<6; i++) { \
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engv[ei]=virial[i]*(acctyp)0.5; \
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ei+=inum; \
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} \
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} \
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ans[ii]=f; \
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}
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#else
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#define store_answers(f, energy, virial, ii, inum, tid, t_per_atom, offset, \
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eflag, vflag, ans, engv) \
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if (t_per_atom>1) { \
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for (unsigned int s=t_per_atom/2; s>0; s>>=1) { \
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f.x += shfl_xor(f.x, s, t_per_atom); \
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f.y += shfl_xor(f.y, s, t_per_atom); \
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f.z += shfl_xor(f.z, s, t_per_atom); \
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energy += shfl_xor(energy, s, t_per_atom); \
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} \
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if (vflag>0) { \
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for (unsigned int s=t_per_atom/2; s>0; s>>=1) { \
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for (int r=0; r<6; r++) \
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virial[r] += shfl_xor(virial[r], s, t_per_atom); \
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} \
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} \
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} \
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if (offset==0) { \
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int ei=ii; \
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if (eflag>0) { \
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engv[ei]=energy*(acctyp)0.5; \
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ei+=inum; \
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} \
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if (vflag>0) { \
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for (int i=0; i<6; i++) { \
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engv[ei]=virial[i]*(acctyp)0.5; \
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ei+=inum; \
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} \
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} \
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ans[ii]=f; \
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}
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#define store_answers_q(f, energy, e_coul, virial, ii, inum, tid, \
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t_per_atom, offset, eflag, vflag, ans, engv) \
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if (t_per_atom>1) { \
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for (unsigned int s=t_per_atom/2; s>0; s>>=1) { \
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f.x += shfl_xor(f.x, s, t_per_atom); \
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f.y += shfl_xor(f.y, s, t_per_atom); \
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f.z += shfl_xor(f.z, s, t_per_atom); \
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energy += shfl_xor(energy, s, t_per_atom); \
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e_coul += shfl_xor(e_coul, s, t_per_atom); \
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} \
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if (vflag>0) { \
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for (unsigned int s=t_per_atom/2; s>0; s>>=1) { \
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for (int r=0; r<6; r++) \
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virial[r] += shfl_xor(virial[r], s, t_per_atom); \
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} \
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} \
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} \
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if (offset==0) { \
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int ei=ii; \
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if (eflag>0) { \
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engv[ei]=energy*(acctyp)0.5; \
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ei+=inum; \
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engv[ei]=e_coul*(acctyp)0.5; \
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ei+=inum; \
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} \
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if (vflag>0) { \
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for (int i=0; i<6; i++) { \
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engv[ei]=virial[i]*(acctyp)0.5; \
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ei+=inum; \
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} \
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} \
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ans[ii]=f; \
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}
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#endif
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