############################################# Benchmark Results for Tinker 7.2 (June 2016) ############################################# Benchmark #1: Calmodulin Energy Evaluation (Serial) Gas-Phase Calmodulin Molecule, 2264 Atoms, Amber ff94 Force Field, No Nonbonded Cutoffs, 100 Evaluations MACHINE TYPE (OS, Compiler) GHz ENERGY GRADIENT HESSIAN --------------------------- --- ------ -------- ------- Mac Pro 1.1 (OSX 10.6, Intel 14) 2.66 30.4 50.7 143.4 Mac Pro 3.1 (OSX 10.9, Intel 14) 2.80 19.7 31.7 96.1 Mac Pro 5.1 (OSX 10.9, Intel 14) 2.66 18.7 34.5 102.9 Mac Pro 5.1 (OSX 10.9, GNU 4.9) 2.66 13.5 34.1 99.7 MacBook Pro 11.3 (OSX 10.11, GNU 6.1) 2.60 6.8 19.4 55.2 iMac 13.2 (OSX 10.10, GNU 6.1) 3.40 7.2 19.9 58.7 Benchmark #2: Crambin Crystal Energy Evaluation (Serial) Crambin Unit Cell, 1360 Atoms in Periodic Unit Cell, OPLS-UA Force Field with PME Electrostatics, 9.0 Ang vdw Cutoff, 1000 Evaluations MACHINE TYPE (OS, Compiler) GHz ENERGY GRADIENT HESSIAN --------------------------- --- ------ -------- ------- Mac Pro 1.1 (OSX 10.6, Intel 14) 2.66 45.8 60.4 236.9 Mac Pro 3.1 (OSX 10.9, Intel 14) 2.80 36.8 45.3 180.0 Mac Pro 5.1 (OSX 10.9, Intel 14) 2.66 34.2 47.5 185.5 Mac Pro 5.1 (OSX 10.9, GNU 4.9) 2.66 28.6 42.7 172.8 MacBook Pro 11.3 (OSX 10.11, GNU 6.1) 2.60 17.8 26.1 96.1 iMac 13.2 (OSX 10.10, GNU 6.1) 3.40 18.3 27.5 104.0 Benchmark #3: Peptide Normal Mode Calculation (Serial) Hessian Eigenvalues, Normal Modes and Vibrational Freqencies for a 20-Amino Acid, 328-Atom Peptide, OPLS-AA Force Field without Cutoffs MACHINE TYPE (OS, Compiler) GHz SECONDS --------------------------- --- ------- Mac Pro 1.1 (OSX 10.6, Intel 14) 2.66 4.09 Mac Pro 3.1 (OSX 10.9, Intel 14) 2.80 3.02 Mac Pro 5.1 (OSX 10.9, Intel 14) 2.66 2.96 Mac Pro 5.1 (OSX 10.9, GNU 4.9) 2.66 3.90 MacBook Pro 11.3 (OSX 10.11, GNU 6.1) 2.60 2.41 iMac 13.2 (OSX 10.10, GNU 6.1) 3.40 2.38 Benchmark #4: Water Box Molecular Dynamics using TIP3P (Serial) MD run of 1000 Steps for 216 TIP3P Waters in 18.643 Ang Periodic Box, 9.0 Ang Shifted & Switched Cutoffs, Rattle for Rigid TIP3P, 1.0 fs Time Step with Modified Beeman Integration MACHINE TYPE (OS, Compiler) GHz SECONDS --------------------------- --- ------- Mac Pro 1.1 (OSX 10.6, Intel 14) 2.66 23.2 Mac Pro 3.1 (OSX 10.9, Intel 14) 2.80 15.4 Mac Pro 5.1 (OSX 10.9, Intel 14) 2.66 16.9 Mac Pro 5.1 (OSX 10.9, GNU 4.9) 2.66 16.0 MacBook Pro 11.3 (OSX 10.11, GNU 6.1) 2.60 9.6 iMac 13.2 (OSX 10.10, GNU 6.1) 3.40 9.3 Benchmark #5: Water Box Molecular Dynamics using AMOEBA (Serial) MD run of 1000 Steps for 216 AMOEBA Waters in a 18.643 Ang Box, Neighbor Lists, PME with a 20x20x20 FFT and 7.0 Ang Real-Space Cutoff, 9.0 Ang vdW Cutoff, 1.0 fs Time Step with Modified Beeman Integration, and 0.00001 RMS Induced Dipole Convergence MACHINE TYPE (OS, Compiler) GHz SECONDS --------------------------- --- ------- Mac Pro 1.1 (OSX 10.6, Intel 14) 2.66 137.8 Mac Pro 3.1 (OSX 10.9, Intel 14) 2.80 104.2 Mac Pro 5.1 (OSX 10.9, Intel 14) 2.66 99.6 Mac Pro 5.1 (OSX 10.9, GNU 4.9) 2.66 99.3 MacBook Pro 11.3 (OSX 10.11, GNU 6.1) 2.60 60.4 iMac 13.2 (OSX 10.10, GNU 6.1) 3.40 63.2 Benchmark #6: MD on DHFR in Water using CHARMM (Parallel, OpenMP) MD run of 100 Steps for CHARMM DHFR in Water (23558 Atoms, 62.23 Ang Box), Neighbor Lists, PME with a 64x64x64 FFT and 7.0 Ang Real-Space Cutoff, 9.0 Ang vdW Cutoff, 1.0 fs Time Step with Modified Beeman Integration; OpenMP timings reported as "wall clock" time for benchmark MACHINE TYPE (OS, Compiler) GHz CORES/THREADS SECONDS --------------------------- --- ------------- ------- Mac Pro 1.1 (OSX 10.6, Intel 14) 2.66 4/1 105.9 (1.00) Mac Pro 1.1 (OSX 10.6, Intel 14) 2.66 4/2 62.2 (1.70) Mac Pro 1.1 (OSX 10.6, Intel 14) 2.66 4/4 40.0 (2.65) Mac Pro 3.1 (OSX 10.9, Intel 14) 2.80 8/1 78.2 (1.00) Mac Pro 3.1 (OSX 10.9, Intel 14) 2.80 8/2 47.5 (1.65) Mac Pro 3.1 (OSX 10.9, Intel 14) 2.80 8/4 31.6 (2.47) Mac Pro 3.1 (OSX 10.9, Intel 14) 2.80 8/6 27.3 (2.86) Mac Pro 3.1 (OSX 10.9, Intel 14) 2.80 8/8 24.8 (3.15) Mac Pro 5.1 (OSX 10.9, Intel 14) 2.66 12/1 82.4 (1.00) Mac Pro 5.1 (OSX 10.9, Intel 14) 2.66 12/2 47.4 (1.74) Mac Pro 5.1 (OSX 10.9, Intel 14) 2.66 12/4 29.3 (2.81) Mac Pro 5.1 (OSX 10.9, Intel 14) 2.66 12/6 23.5 (3.51) Mac Pro 5.1 (OSX 10.9, Intel 14) 2.66 12/8 20.2 (4.08) Mac Pro 5.1 (OSX 10.9, Intel 14) 2.66 12/10 19.0 (4.34) Mac Pro 5.1 (OSX 10.9, Intel 14) 2.66 12/12 18.2 (4.53) Mac Pro 5.1 (OSX 10.9, Intel 14) 2.66 12/24 18.3 (4.50) Mac Pro 5.1 (OSX 10.9, GNU 4.9) 2.66 12/1 76.2 (1.00) Mac Pro 5.1 (OSX 10.9, GNU 4.9) 2.66 12/2 51.1 (1.49) Mac Pro 5.1 (OSX 10.9, GNU 4.9) 2.66 12/4 34.0 (2.24) Mac Pro 5.1 (OSX 10.9, GNU 4.9) 2.66 12/6 27.2 (2.80) Mac Pro 5.1 (OSX 10.9, GNU 4.9) 2.66 12/8 22.9 (3.33) Mac Pro 5.1 (OSX 10.9, GNU 4.9) 2.66 12/10 21.2 (3.59) Mac Pro 5.1 (OSX 10.9, GNU 4.9) 2.66 12/12 20.3 (3.75) Mac Pro 5.1 (OSX 10.9, GNU 4.9) 2.66 12/24 20.2 (3.77) MacBook Pro 11.3 (OSX 10.11, GNU 6.1) 2.60 4/1 47.3 (1.00) MacBook Pro 11.3 (OSX 10.11, GNU 6.1) 2.60 4/2 35.1 (1.35) MacBook Pro 11.3 (OSX 10.11, GNU 6.1) 2.60 4/4 27.2 (1.74) MacBook Pro 11.3 (OSX 10.11, GNU 6.1) 2.60 4/8 22.7 (2.08) iMac 13.2 (OSX 10.10, GNU 6.1) 3.40 4/1 48.1 (1.00) iMac 13.2 (OSX 10.10, GNU 6.1) 3.40 4/2 35.3 (1.36) iMac 13.2 (OSX 10.10, GNU 6.1) 3.40 4/4 27.6 (1.74) iMac 13.2 (OSX 10.10, GNU 6.1) 3.40 4/8 23.2 (2.07) Benchmark #7: MD on DHFR in Water using AMOEBA (Parallel, OpenMP) MD run of 100 Steps for AMOEBA DHFR in Water (23558 Atoms, 62.23 Ang Box), Neighbor Lists, PME with a 64x64x64 FFT and 7.0 Ang Real-Space Cutoff, 12.0 Ang vdW Cutoff, 1.0 fs Time Step with Modified Beeman Integration, and 0.00001 RMS Induced Dipole Convergence; OpenMP timings reported as "wall clock" time for benchmark MACHINE TYPE (OS, Compiler) GHz CORES/THREADS SECONDS --------------------------- --- ------------- ------- Mac Pro 1.1 (OSX 10.6, Intel 14) 2.66 4/1 661.9 (1.00) Mac Pro 1.1 (OSX 10.6, Intel 14) 2.66 4/2 375.2 (1.76) Mac Pro 1.1 (OSX 10.6, Intel 14) 2.66 4/4 226.1 (2.93) Mac Pro 3.1 (OSX 10.9, Intel 14) 2.80 8/1 484.9 (1.00) Mac Pro 3.1 (OSX 10.9, Intel 14) 2.80 8/2 274.2 (1.76) Mac Pro 3.1 (OSX 10.9, Intel 14) 2.80 8/4 166.6 (2.90) Mac Pro 3.1 (OSX 10.9, Intel 14) 2.80 8/6 134.2 (3.66) Mac Pro 3.1 (OSX 10.9, Intel 14) 2.80 8/8 118.0 (4.17) Mac Pro 5.1 (OSX 10.9, Intel 14) 2.66 12/1 472.6 (1.00) Mac Pro 5.1 (OSX 10.9, Intel 14) 2.66 12/2 249.8 (1.89) Mac Pro 5.1 (OSX 10.9, Intel 14) 2.66 12/4 141.7 (3.34) Mac Pro 5.1 (OSX 10.9, Intel 14) 2.66 12/6 106.6 (4.43) Mac Pro 5.1 (OSX 10.9, Intel 14) 2.66 12/8 86.4 (5.47) Mac Pro 5.1 (OSX 10.9, Intel 14) 2.66 12/10 76.9 (6.15) Mac Pro 5.1 (OSX 10.9, Intel 14) 2.66 12/12 73.0 (6.47) Mac Pro 5.1 (OSX 10.9, Intel 14) 2.66 12/24 73.7 (6.41) Mac Pro 5.1 (OSX 10.9, GNU 4.9) 2.66 12/1 471.7 (1.00) Mac Pro 5.1 (OSX 10.9, GNU 4.9) 2.66 12/2 334.4 (1.41) Mac Pro 5.1 (OSX 10.9, GNU 4.9) 2.66 12/4 196.6 (2.40) Mac Pro 5.1 (OSX 10.9, GNU 4.9) 2.66 12/6 141.0 (3.35) Mac Pro 5.1 (OSX 10.9, GNU 4.9) 2.66 12/8 112.6 (4.19) Mac Pro 5.1 (OSX 10.9, GNU 4.9) 2.66 12/10 101.4 (4.65) Mac Pro 5.1 (OSX 10.9, GNU 4.9) 2.66 12/12 95.8 (4.92) Mac Pro 5.1 (OSX 10.9, GNU 4.9) 2.66 12/24 99.4 (4.75) MacBook Pro 11.3 (OSX 10.11, GNU 6.1) 2.60 4/1 297.0 (1.00) MacBook Pro 11.3 (OSX 10.11, GNU 6.1) 2.60 4/2 222.3 (1.34) MacBook Pro 11.3 (OSX 10.11, GNU 6.1) 2.60 4/4 132.6 (2.24) MacBook Pro 11.3 (OSX 10.11, GNU 6.1) 2.60 4/8 100.7 (2.95) iMac 13.2 (OSX 10.10, GNU 6.1) 3.40 4/1 292.3 (1.00) iMac 13.2 (OSX 10.10, GNU 6.1) 3.40 4/2 217.9 (1.34) iMac 13.2 (OSX 10.10, GNU 6.1) 3.40 4/4 134.0 (2.18) iMac 13.2 (OSX 10.10, GNU 6.1) 3.40 4/8 101.7 (2.87) Benchmark #8: MD on COX-2 in Water using OPLS-AA (Parallel, OpenMP) MD run of 100 Steps for OPLS-AA COX-2 in Water (174219 Atoms, 120.0 Ang Box), Neighbor Lists, PME with a 128x128x128 FFT and 7.0 Ang Real-Space Cutoff, 9.0 Ang vdW Cutoff, 1.0 fs Time Step with Modified Beeman Integration; RATTLE for all X-H bonds and rigid TIP3P Water; OpenMP timings reported as "wall clock" time for benchmark MACHINE TYPE (OS, Compiler) GHz CORES/THREADS SECONDS --------------------------- --- ------------- ------- Mac Pro 1.1 (OSX 10.6, Intel 14) 2.66 4/1 942.1 (1.00) Mac Pro 1.1 (OSX 10.6, Intel 14) 2.66 4/4 463.6 (2.03) Mac Pro 3.1 (OSX 10.9, Intel 14) 2.80 8/1 675.8 (1.00) Mac Pro 3.1 (OSX 10.9, Intel 14) 2.80 8/8 314.6 (2.15) Mac Pro 5.1 (OSX 10.9, Intel 14) 2.66 12/1 608.4 (1.00) Mac Pro 5.1 (OSX 10.9, Intel 14) 2.66 12/24 194.7 (3.12) MacBook Pro 11.3 (OSX 10.11, GNU 6.1) 2.60 4/1 384.8 (1.00) MacBook Pro 11.3 (OSX 10.11, GNU 6.1) 2.60 4/2 280.1 (1.37) MacBook Pro 11.3 (OSX 10.11, GNU 6.1) 2.60 4/4 191.1 (2.01) MacBook Pro 11.3 (OSX 10.11, GNU 6.1) 2.60 4/8 163.2 (2.36) iMac 13.2 (OSX 10.9, Intel 14) 3.40 4/1 404.1 (1.00) iMac 13.2 (OSX 10.9, Intel 14) 3.40 4/2 253.9 (1.59) iMac 13.2 (OSX 10.9, Intel 14) 3.40 4/4 187.5 (2.16) iMac 13.2 (OSX 10.9, Intel 14) 3.40 4/8 163.4 (2.47) Benchmark #9: MD on COX-2 in Water using AMOEBA (Parallel, OpenMP) MD run of 100 Steps for AMOEBA COX-2 in Water (174219 Atoms, 120.0 Ang Box), Neighbor Lists, PME with a 128x128x128 FFT and 7.0 Ang Real-Space Cutoff, 12.0 Ang vdW Cutoff, 1.0 fs Time Step with Modified Beeman Integration, and 0.00001 RMS Induced Dipole Convergence; OpenMP timings reported as "wall clock" time for benchmark MACHINE TYPE (OS, Compiler) GHz CORES/THREADS SECONDS --------------------------- --- ------------- ------- Mac Pro 1.1 (OSX 10.6, Intel 14) 2.66 4/1 6958.7 (1.00) Mac Pro 1.1 (OSX 10.6, Intel 14) 2.66 4/4 2329.3 (2.99) Mac Pro 3.1 (OSX 10.9, Intel 14) 2.80 8/1 5133.3 (1.00) Mac Pro 3.1 (OSX 10.9, Intel 14) 2.80 8/8 1210.0 (4.24) Mac Pro 5.1 (OSX 10.9, Intel 14) 2.66 12/1 4700.8 (1.00) Mac Pro 5.1 (OSX 10.9, Intel 14) 2.66 12/24 645.4 (7.28) MacBook Pro 11.3 (OSX 10.11, GNU 6.1) 2.60 4/1 2927.1 (1.00) MacBook Pro 11.3 (OSX 10.11, GNU 6.1) 2.60 4/2 2102.7 (1.39) MacBook Pro 11.3 (OSX 10.11, GNU 6.1) 2.60 4/4 1195.1 (2.45) MacBook Pro 11.3 (OSX 10.11, GNU 6.1) 2.60 4/8 949.8 (3.08) iMac 13.2 (OSX 10.9, Intel 14) 3.40 4/1 3197.8 (1.00) iMac 13.2 (OSX 10.9, Intel 14) 3.40 4/2 1688.4 (1.89) iMac 13.2 (OSX 10.9, Intel 14) 3.40 4/4 1049.2 (3.05) iMac 13.2 (OSX 10.9, Intel 14) 3.40 4/8 823.9 (3.88) ---------------------- Times are reported in total seconds and are measured with Tinker Version 7.2, dimensioned to MAXATM=1000000. Each benchmark was run on an unloaded machine and is the fastest time reported for that particular machine. The first five benchmarks are run serial on a single thread, while the last four benchmarks reflect OpenMP parallel performance.