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corrected a bug in dual when doing many v somehting that don't start …
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Iximiel committed Nov 8, 2024
1 parent 429e08c commit e4f62eb
Showing 1 changed file with 2 additions and 13 deletions.
15 changes: 2 additions & 13 deletions plugins/cudaCoord/Coordination.cu
Original file line number Diff line number Diff line change
Expand Up @@ -559,8 +559,8 @@ getDerivDual (const unsigned natLoop,
const PLMD::GPU::ortoPBCs<calculateFloat> myPBC,
const calculateFloat *coordLoop,
const calculateFloat *coordActive,
const unsigned *trueIndexesActive,
const unsigned *trueIndexesLoop,
const unsigned *trueIndexesActive,
calculateFloat *devOut) {
// auto sdata = shared_memory_proxy<calculateFloat>();
// // loading shared memory
Expand All @@ -583,18 +583,7 @@ getDerivDual (const unsigned natLoop,
calculateFloat mydevY = 0.0;
calculateFloat mydevZ = 0.0;
calculateFloat mycoord = 0.0;
// the previous version used static array for myVirial and d
// using explicit variables guarantees that this data will be stored in
// registers
calculateFloat myVirial_0 = 0.0;
calculateFloat myVirial_1 = 0.0;
calculateFloat myVirial_2 = 0.0;
calculateFloat myVirial_3 = 0.0;
calculateFloat myVirial_4 = 0.0;
calculateFloat myVirial_5 = 0.0;
calculateFloat myVirial_6 = 0.0;
calculateFloat myVirial_7 = 0.0;
calculateFloat myVirial_8 = 0.0;

// local calculation aid
const calculateFloat x = coordActive[X (i)];
const calculateFloat y = coordActive[Y (i)];
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