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Add parameter reading for LAMMPS variant

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Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
This commit is contained in:
Rafael Ravedutti
2022-03-17 02:44:34 +01:00
parent d4b34e1fa4
commit 887f41871c
11 changed files with 293 additions and 80 deletions
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2
gromacs/includes/parameter.h
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@@ -34,7 +34,7 @@ typedef struct {
char* param_file;
char* input_file;
char* vtk_file;
char *xtc_file;
char* xtc_file;
MD_FLOAT epsilon;
MD_FLOAT sigma;
MD_FLOAT sigma6;

9
gromacs/includes/simd/avx512_float.h
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@@ -49,6 +49,13 @@ static inline MD_FLOAT simd_h_reduce_sum(MD_SIMD_FLOAT a) {
return 0.0;
}
static inline MD_FLOAT simd_incr_reduced_sum(MD_FLOAT *m, MD_SIMD_FLOAT v0, MD_SIMD_FLOAT v1, MD_SIMD_FLOAT v2, MD_SIMD_FLOAT v3) {
// This would only be called in a Mx16 configuration, which is not valid in GROMACS
fprintf(stderr, "simd_h_reduce_sum(): Called with AVX512 intrinsics and single-precision which is not valid!\n");
exit(-1);
return 0.0;
}
static inline MD_SIMD_FLOAT simd_load_h_duplicate(const float* m) {
return _mm512_castpd_ps(_mm512_broadcast_f64x4(_mm256_load_pd((const double *)(m))));
}
@@ -57,7 +64,7 @@ static inline MD_SIMD_FLOAT simd_load_h_dual(const float* m) {
return _mm512_shuffle_f32x4(_mm512_broadcastss_ps(_mm_load_ss(m)), _mm512_broadcastss_ps(_mm_load_ss(m + 1)), 0x44);
}
static inline MD_FLOAT simd_h_dual_reduce_sum(float* m, MD_SIMD_FLOAT v0, MD_SIMD_FLOAT v1) {
static inline MD_FLOAT simd_h_dual_incr_reduced_sum(float* m, MD_SIMD_FLOAT v0, MD_SIMD_FLOAT v1) {
__m512 t0, t1;
__m128 t2, t3;

4
gromacs/includes/util.h
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@@ -42,10 +42,6 @@
#define MAXLINE 4096
#endif
#ifndef MAX
#define MAX(a,b) ((a) > (b) ? (a) : (b))
#endif
#define FF_LJ 0
#define FF_EAM 1