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Merged
merged 13 commits into from
Jan 8, 2021
Merged

Added HIPPO test cases and fixed some single precision issues #110

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cb7b70b
Added HIPPO test cases
roseane-reis Nov 6, 2020
123c48a
Improved single precision arithmetic
roseane-reis Nov 9, 2020
03c980a
Minor changes
roseane-reis Nov 11, 2020
2f8609b
Merge Hippo damping files & update test cases
roseane-reis Dec 14, 2020
a7e6658
Minor changes
roseane-reis Dec 14, 2020
7c0c049
Minor changes
roseane-reis Dec 14, 2020
2ad4c25
Merge branch 'master' into hippo-dev
roseane-reis Dec 14, 2020
84b899b
Updated Hippo kernels to latest ck version (2.0.3)
roseane-reis Dec 15, 2020
9c72b3f
Merge branch 'master' of TinkerTools/tinker9 into hippo-dev
roseane-reis Jan 7, 2021
1443417
Added suport to run HIPPO with Openacc
roseane-reis Jan 7, 2021
2ce8e5e
Minor changes in erepel and hippo test cases
roseane-reis Jan 8, 2021
22d6f06
Merge branch 'master' of TinkerTools/tinker9 into hippo-dev
roseane-reis Jan 8, 2021
7fc4937
Changed after reviews of .cpp files
roseane-reis Jan 8, 2021
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18 changes: 10 additions & 8 deletions include/seq_damp_chgpen.h
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Original file line number Diff line number Diff line change
Expand Up @@ -10,7 +10,7 @@ SEQ_CUDA
inline void damp_pole(real* restrict dmpik, real* restrict dmpi,
real* restrict dmpk, real r, real alphai, real alphak)
{
real eps = 0.001f;
real eps = 0.01f;
real diff = REAL_ABS(alphai - alphak);
real dampi = alphai * r;
real dampk = alphak * r;
Expand Down Expand Up @@ -109,8 +109,9 @@ inline void damp_pole(real* restrict dmpik, real* restrict dmpi,
// valence-valence
real alphai2 = alphai * alphai;
real alphak2 = alphak * alphak;
real termi = alphak2 / (alphak2 - alphai2);
real termk = alphai2 / (alphai2 - alphak2);
real alphaik = ((alphak + alphai) * (alphak - alphai));
real termi = alphak2 / alphaik;
real termk = -alphai2 / alphaik;
real termi2 = termi * termi;
real termk2 = termk * termk;

Expand Down Expand Up @@ -185,7 +186,7 @@ SEQ_CUDA
inline void damp_polar(real* restrict dmpik, real* restrict dmpi,
real* restrict dmpk, real r, real alphai, real alphak)
{
real eps = 0.005f;
real eps = 0.05f;
real diff = REAL_ABS(alphai - alphak);
real dampi = alphai * r;
real dampk = alphak * r;
Expand Down Expand Up @@ -230,8 +231,9 @@ inline void damp_polar(real* restrict dmpik, real* restrict dmpi,
// valence-valence
real alphai2 = alphai * alphai;
real alphak2 = alphak * alphak;
real termi = alphak2 / (alphak2 - alphai2);
real termk = alphai2 / (alphai2 - alphak2);
real alphaik = ((alphak + alphai) * (alphak - alphai));
real termi = alphak2 / alphaik;
real termk = -alphai2 / alphaik;
real termi2 = termi * termi;
real termk2 = termk * termk;

Expand All @@ -253,7 +255,7 @@ SEQ_CUDA
inline void damp_dir(real* restrict dmpi, real* restrict dmpk, real r,
real alphai, real alphak)
{
real eps = 0.001f;
real eps = 0.05f;
real diff = REAL_ABS(alphai - alphak);
real dampi = alphai * r;
real dampk = alphak * r;
Expand Down Expand Up @@ -296,7 +298,7 @@ inline void damp_dir(real* restrict dmpi, real* restrict dmpk, real r,
SEQ_CUDA
inline void damp_mut(real* restrict dmpik, real r, real alphai, real alphak)
{
real eps = 0.005f;
real eps = 0.05f;
real diff = REAL_ABS(alphai - alphak);
real dampi = alphai * r;
real dampk = alphak * r;
Expand Down
10 changes: 6 additions & 4 deletions include/seq_damprep.h
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Original file line number Diff line number Diff line change
Expand Up @@ -31,14 +31,15 @@ inline void damp_rep(real* restrict dmpik, real r, real rinv, real r2, real rr3,
real dmpi25 = dmpi23 * dmpi22;

real diff = REAL_ABS(dmpi - dmpk);
real eps = 0.005f;

// divisions
const real div3 = 1 / ((real)3);
const real div9 = 1 / ((real)9);
const real div945 = 1 / ((real)945);

real pre, s, ds, d2s, d3s, d4s, d5s;
if (diff < 0.005f) {
if (diff < eps) {
real r6 = r3 * r3;
real r7 = r4 * r3;

Expand Down Expand Up @@ -76,11 +77,12 @@ inline void damp_rep(real* restrict dmpik, real r, real rinv, real r2, real rr3,
real dmpk24 = dmpk22 * dmpk22;
real dmpk25 = dmpk23 * dmpk22;

real term = dmpi22 - dmpk22;
real tmp = (4 * dmpi2 * dmpk2) / term;
real term = 0.25f * (dmpi + dmpk) * (dmpi - dmpk);
real term1 = (dmpi + dmpk) * (dmpi - dmpk);
real tmp = 4 * (dmpi * dmpk) / term1;
pre = (8192 * dmpi23 * dmpk23) / (term * term * term * term);

real coef1 = 4 / term;
real coef1 = 16 / term1;

s = (dampi * expk) + (dampk * expi) + tmp * (expi - expk);
ds =
Expand Down
13 changes: 8 additions & 5 deletions include/seq_pair_disp.h
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Original file line number Diff line number Diff line change
Expand Up @@ -21,6 +21,8 @@ void pair_disp(real r, real r2, real rr1, //
}


real eps = 0.005f;
real diff = REAL_ABS(ai - ak);
real rr2 = rr1 * rr1;
real rr6 = rr2 * rr2 * rr2;
real di = ai * r;
Expand All @@ -29,11 +31,13 @@ void pair_disp(real r, real r2, real rr1, //
real expk = REAL_EXP(-dk);
real di2 = di * di;
real damp = 1, ddamp = 0;
if (ai != ak) {
if (diff > eps) {
real ai2 = ai * ai;
real ak2 = ak * ak;
real ti = ak2 * REAL_RECIP(ak2 - ai2);
real tk = ai2 * REAL_RECIP(ai2 - ak2);
// real ti = ak2 * REAL_RECIP(ak2 - ai2);
// real tk = ai2 * REAL_RECIP(ai2 - ak2);
real ti = ak2 * REAL_RECIP((ak + ai)*(ak - ai));
real tk = ai2 * REAL_RECIP((ai + ak)*(ai - ak));
real a1 = 2 * ti + 1;
real b1 = 2 * tk + 1;
real termi = ((di / 2 + b1) / 2 * di + b1) * di + b1;
Expand All @@ -49,8 +53,7 @@ void pair_disp(real r, real r2, real rr1, //
b2 *= ak * dk2 * tk * tk * expk;
ddamp = a2 + b2;
}
}
if (ai == ak) {
} else {
real term = ((((di + 5) * di + 17) * di / 96 + 0.5f) * di + 1) * di + 1;
damp = 1 - term * expi;
if CONSTEXPR (DO_G)
Expand Down
152 changes: 152 additions & 0 deletions src/test/file/dmso/dmso.xyz
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@@ -0,0 +1,152 @@
150 Dimethylsulfoxide (S101 Database)
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8 changes: 8 additions & 0 deletions src/test/file/hippo/chgtrn/chgtrn.key
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parameters hippo19.prm
neighbor-list
a-axis 25.0
b-axis 25.0
c-axis 30.0

chgtrnterm only
chgtrn-cutoff 7.0
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