| ID | Module | Source Location | Source Function | Level | Max Time Over Threads (s) | Time w.r.t. Wall Time (s) | Coverage (% app. time) | Speedup if no scalar integer | Speedup if FP arith vectorized | Speedup if fully vectorized | Speedup if FP only | Number of paths | Vectorization Ratio (%) | Vector Length Use (%) | Flops (GFLOP/s) | CQA cycles | CQA cycles if no scalar integer | CQA cycles if FP arith vectorized | CQA cycles if fully vectorized | CQA cycles if FP only |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| ○Loop 87 | exec | ljForce.c:191-191,ljForce.c:197-216 | ljForce._omp_fn.1 | Innermost | 3.62 | 5.73 | 56.52 | 1.00 | 1.65 | 4.00 | 1.00 | 9 | 0.00 | 12.50 | 427.80 | 17.00 | 17.00 | 10.33 | 4.25 | 17.00 |
| ○Loop 86 | exec | ljForce.c:187-187,ljForce.c:191-191,ljForce.c:197-198,ljForce.c:201-201,ljForce.c:206-210,ljForce.c:213-213,ljForce.c:216-216 | ljForce._omp_fn.1 | InBetween | 0.34 | 0.42 | 4.17 | 1.12 | 1.78 | 4.47 | 1.12 | 40 | 0.00 | 12.32 | 579.22 | 9.50 | 8.50 | 5.33 | 2.13 | 8.50 |
| ○Loop 82 | exec | mytype.h:22-24,ljForce.c:161-161 | ljForce._omp_fn.0 | Single | 0.21 | 0.24 | 2.35 | 1.00 | 1.00 | 16.00 | 10.67 | 1 | 0.00 | 6.25 | 0.00 | 10.67 | 10.67 | 10.67 | 0.67 | 1.00 |
| ○Loop 55 | exec | haloExchange.c:621-630 | sortAtomsInCell | Single | 0.21 | 0.2 | 2.01 | 1.33 | 1.00 | 6.10 | 10.67 | 1 | 0.00 | 10.94 | 23.76 | 10.67 | 8.00 | 10.67 | 1.75 | 1.00 |
| ○Loop 54 | exec | haloExchange.c:633-642 | sortAtomsInCell | Single | 0.16 | 0.13 | 1.27 | 1.33 | 1.00 | 6.10 | 10.67 | 1 | 0.00 | 10.94 | 10.79 | 10.67 | 8.00 | 10.67 | 1.75 | 1.00 |
| ○Loop 96 | exec | timestep.c:74-78 | advanceVelocity._omp_fn.0 | Outermost | 0.12 | 0.1 | 0.97 | 1.05 | 1.05 | 4.74 | 2.13 | 16 | 0.00 | 12.41 | 25.64 | 22.33 | 21.33 | 21.33 | 4.71 | 10.50 |
| ○Loop 97 | exec | timestep.c:74-78 | advanceVelocity._omp_fn.0 | Innermost | 0.12 | 0.09 | 0.86 | 1.00 | 1.00 | 4.80 | 2.00 | 1 | 0.00 | 12.50 | 50.26 | 24.00 | 24.00 | 24.00 | 5.00 | 12.00 |
| ○Loop 78 | exec | linkCells.c:211-247,linkCells.c:295-301,linkCells.c:352-373 | updateLinkCells | Innermost | 3.99 | 0.07 | 0.71 | 1.76 | 3.47 | 14.04 | 2.17 | 28 | 0.00 | 10.00 | 138.22 | 22.83 | 13.00 | 6.57 | 1.63 | 10.50 |
| ○Loop 95 | exec | timestep.c:88-94 | advancePosition._omp_fn.0 | Innermost | 0.07 | 0.05 | 0.47 | 1.00 | 1.46 | 4.00 | 1.00 | 1 | 0.00 | 12.50 | 65.15 | 20.00 | 20.00 | 13.67 | 5.00 | 20.00 |
| ○Loop 85 | exec | ljForce.c:178-184,ljForce.c:187-187,ljForce.c:191-191,ljForce.c:201-201 | ljForce._omp_fn.1 | InBetween | 0.03 | 0.02 | 0.16 | 2.33 | 1.00 | 6.46 | 2.33 | 41 | 20.00 | 12.50 | 577.13 | 3.50 | 1.50 | 3.50 | 0.54 | 1.50 |
| ○Loop 94 | exec | timestep.c:88-94 | advancePosition._omp_fn.0 | Outermost | 0.03 | 0.01 | 0.14 | 1.00 | 1.40 | 4.00 | 1.00 | 8 | 0.00 | 12.15 | 80.00 | 15.00 | 15.00 | 10.75 | 3.75 | 15.00 |
| ○Loop 33 | exec | haloExchange.c:380-390 | loadAtomsBuffer | Innermost | 0.44 | 0.01 | 0.08 | 1.13 | 1.18 | 6.18 | 3.78 | 1 | 0.00 | 11.25 | 60.50 | 5.67 | 5.00 | 4.79 | 0.92 | 1.50 |
| ○Loop 65 | exec | initAtoms.c:197-202 | randomDisplacements._omp_fn.0 | Innermost | 0.01 | 0 | 0.05 | 1.00 | 2.53 | 8.00 | 1.00 | 1 | 0.00 | 12.50 | NA | 24.00 | 24.00 | 9.50 | 3.00 | 24.00 |
| ○Loop 100 | exec | timestep.c:110-116 | kineticEnergy._omp_fn.0 | Innermost | 0.01 | 0 | 0.05 | 1.00 | 3.10 | 4.00 | 1.00 | 1 | 0.00 | 12.50 | NA | 20.00 | 20.00 | 6.45 | 5.00 | 20.00 |
| ○Loop 83 | exec | ljForce.c:175-175,ljForce.c:178-180,ljForce.c:187-187,ljForce.c:213-213 | ljForce._omp_fn.1 | Outermost | 0.01 | 0 | 0.02 | 2.31 | 1.00 | 7.40 | 2.85 | 2 | 0.00 | 7.81 | NA | 3.08 | 1.33 | 3.08 | 0.42 | 1.08 |
| ○Loop 99 | exec | timestep.c:110-116 | kineticEnergy._omp_fn.0 | Outermost | 0.01 | 0 | 0.02 | 1.00 | 3.21 | 4.00 | 1.00 | 8 | 0.00 | 12.08 | NA | 15.00 | 15.00 | 4.67 | 3.75 | 15.00 |
| ○Loop 40 | exec | haloExchange.c:414-414,haloExchange.c:424-424 | unloadAtomsBuffer | Single | 0.02 | 0 | 0 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
| ○Loop 66 | exec | initAtoms.c:39-46,mytype.h:22-24 | initAtoms | Single | 0.03 | 0 | 0 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
| ○Loop 79 | exec | linkCells.c:294-299 | updateLinkCells | Innermost | 0.01 | 0 | 0 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
| ○Loop 68 | exec | initAtoms.c:90-100 | createFccLattice | Innermost | 0.01 | 0 | 0 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
| ○Loop 77 | exec | linkCells.c:291-295 | updateLinkCells | Outermost | 0.01 | 0 | 0 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
| ○Loop 72 | exec | linkCells.c:152-153,linkCells.c:209-224,linkCells.c:232-247 | getNeighborBoxes | Innermost | 0 | 0 | 0 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
| ○Loop 63 | exec | initAtoms.c:154-162 | setTemperature._omp_fn.0 | Innermost | 0 | 0 | 0 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
| ○Loop 93 | exec | random.c:26-29,random.c:45-48 | gasdev | Single | 0 | 0 | 0 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
| ○Loop 59 | exec | initAtoms.c:221-228 | computeVcm._omp_fn.0 | Innermost | 0 | 0 | 0 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
| ○Loop 1 | exec | CoMD.c:332-334 | main | Innermost | 0 | 0 | 0 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
| ○Loop 32 | exec | haloExchange.c:376-383 | loadAtomsBuffer | Outermost | 0 | 0 | 0 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
| ○Loop 101 | exec | timestep.c:154-154 | redistributeAtoms._omp_fn.0 | Single | 0 | 0 | 0 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
| ○Loop 57 | exec | initAtoms.c:126-133 | setVcm._omp_fn.0 | Innermost | 0 | 0 | 0 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
| ○Loop 81 | exec | linkCells.c:310-311 | maxOccupancy | Single | 0 | 0 | 0 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
| ○Loop 58 | exec | initAtoms.c:221-228 | computeVcm._omp_fn.0 | Outermost | 0 | 0 | 0 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
| ○Loop 56 | exec | initAtoms.c:126-133 | setVcm._omp_fn.0 | Outermost | 0 | 0 | 0 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |