
                 ---------------------------------------------
                 Benchmark Results from TINKER 3.8  (Oct 2000)
                 ---------------------------------------------


                   Benchmark #1: Calmodulin Energy Evaluation

            Isolated Calmodulin Molecule, 2264 Atoms, Amber-94 Force
            Field, All Interactions Computed with No Cutoffs

 MACHINE TYPE                           MHz    SETUP  ENERGY  GRADIENT HESSIAN
 ------------                           ---    -----  ------  -------- -------

 Compaq DS10 (Tru64 5.0)                466     0.22    1.27    2.01     7.47
 DEC Alpha 4100 (Tru64 5.0)             400     0.37    3.20    4.92    17.28
 DEC Alpha 200 4/233 (Tru64 5.0)        233     1.22    6.92   11.81    55.17
 SGI IndigoII R10K (Irix 6.5)           195     0.86    3.61    5.98    22.93
 SGI IndigoII R4400 (Irix 6.5)          200     1.96    8.10   16.24    63.52
 Target-USA Athlon (RH 6.2, PGI)        950     0.27    0.77    1.63     7.32
 Target-USA Athlon (RH 6.2, Absoft)     950     0.25    0.96    1.73     8.56
 Target-USA Athlon (RH 6.2, g77)        950     0.30    0.81    1.57     9.91
 Target-USA Athlon (RH 6.2, f2c,gcc)    950     0.29    0.76    1.87     9.79
 Compaq Armada M700 (RH 6.2, PGI)       650     0.29    1.37    3.25    13.57
 Compaq Armada M700 (RH 6.2, Absoft)    650     0.27    1.57    3.31    15.53
 Compaq Armada M700 (RH 6.2, g77)       650     0.30    1.75    3.44    17.94
 Compaq Armada M700 (RH 6.2, f2c,gcc)   650     0.30    1.62    3.87    16.55
 Compaq Armada M700 (Win2K, CVF 6.5)    650     0.25    1.25    2.85    12.13


                Benchmark #2: Crambin Crystal Energy Evaluation

            1360 Atoms in Periodic Unit Cell, OPLS-UA Force Field
            with PM Ewald for Electrostatics, 9.0 Ang vdw Cutoff

 MACHINE TYPE                           MHz    SETUP  ENERGY  GRADIENT HESSIAN
 ------------                           ---    -----  ------  -------- -------

 Compaq DS10 (Tru64 5.0)                466     0.21    0.49    0.65     1.92
 DEC Alpha 4100 (Tru64 5.0)             400     0.35    0.81    1.04     3.15
 DEC Alpha 200 4/233 (Tru64 5.0)        233     1.13    2.36    3.26     9.52
 SGI IndigoII R10K (Irix 6.5)           195     0.78    0.94    1.42     3.96
 SGI IndigoII R4400 (Irix 6.5)          200     1.81    2.81    4.29    12.96
 Target-USA Athlon (RH 6.2, PGI)        950     0.27    0.32    0.47     1.34
 Target-USA Athlon (RH 6.2, Absoft)     950     0.22    0.37    0.53     1.58
 Target-USA Athlon (RH 6.2, g77)        950     0.27    0.41    0.58     1.77
 Target-USA Athlon (RH 6.2, f2c,gcc)    950     0.29    0.45    0.69     1.75
 Compaq Armada M700 (RH 6.2, PGI)       650     0.28    0.51    0.75     2.45
 Compaq Armada M700 (RH 6.2, Absoft)    650     0.22    0.64    0.89     3.19
 Compaq Armada M700 (RH 6.2, g77)       650     0.31    0.70    0.98     3.27
 Compaq Armada M700 (RH 6.2, f2c,gcc)   650     0.29    0.71    1.06     3.26
 Compaq Armada M700 (Win2K, CVF 6.5)    650     0.23    0.50    0.69     2.32


                 Benchmark #3: Peptide Normal Mode Calculation

            Normal Modes of the Hessian and Vibration Freqencies of
            a 20-Amino Acid, 328-Atom Peptide, OPLS-AA Force Field
            without Cutoffs

 MACHINE TYPE                           MHz         NORMAL MODES
 ------------                           ---         ------------

 Compaq DS10 (Tru64 5.0)                466               41
 DEC Alpha 4100 (Tru64 5.0)             400               90
 DEC Alpha 200 4/233 (Tru64 5.0)        233              343
 SGI IndigoII R10K (Irix 6.5)           195              145
 SGI IndigoII R4400 (Irix 6.5)          200              362
 Target-USA Athlon (RH 6.2, PGI)        950               51
 Target-USA Athlon (RH 6.2, Absoft)     950               54
 Target-USA Athlon (RH 6.2, g77)        950               63
 Target-USA Athlon (RH 6.2, f2c,gcc)    950               84
 Compaq Armada M700 (RH 6.2, PGI)       650               64
 Compaq Armada M700 (RH 6.2, Absoft)    650               69
 Compaq Armada M700 (RH 6.2, g77)       650              117
 Compaq Armada M700 (RH 6.2, f2c/gcc)   650              119
 Compaq Armada M700 (Win2K, CVF 6.5)    650               63


                Benchmark #4: TIP3P Water Box Molecular Dynamics

            1000 MD 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                           MHz           DYNAMICS
 ------------                           ---           --------

 Compaq DS10 (Tru64 5.0)                466               99
 DEC Alpha 4100 (Tru64 5.0)             400              221
 DEC Alpha 200 4/233 (Tru64 5.0)        233              577
 SGI IndigoII R10K (Irix 6.5)           195              263
 SGI IndigoII R4400 (Irix 6.5)          200              866
 Target-USA Athlon (RH 6.2, PGI)        950               70
 Target-USA Athlon (RH 6.2, Absoft)     950               78
 Target-USA Athlon (RH 6.2, g77)        950               86
 Target-USA Athlon (RH 6.2, f2c,gcc)    950               93
 Compaq Armada M700 (RH 6.2, PGI)       650              130
 Compaq Armada M700 (RH 6.2, Absoft)    650              142
 Compaq Armada M700 (RH 6.2, g77)       650              155
 Compaq Armada M700 (RH 6.2, f2c/gcc)   650              169
 Compaq Armada M700 (Win2K, CVF 6.5)    650              130


               Benchmark #5: TINKER Water Box Molecular Dynamics

            100 MD Steps for 216 TINKER Flexible Polarizable Atomic
            Multipole Waters in a 18.643 Ang Periodic Box, Standard
            Ewald Sum for Electrostatics, 12.0 Ang Cutoffs for vdW,
            1.0 fs Time Step with Modified Beeman Integration

 MACHINE TYPE                           MHz           DYNAMICS
 ------------                           ---           --------

 Compaq DS10 (Tru64 5.0)                466              288
 DEC Alpha 4100 (Tru64 5.0)             400              515
 DEC Alpha 200 4/233 (Tru64 5.0)        233             2016
 SGI IndigoII R10K (Irix 6.5)           195              816
 SGI IndigoII R4400 (Irix 6.5)          200             3048
 Target-USA Athlon (RH 6.2, PGI)        950              287
 Target-USA Athlon (RH 6.2, Absoft)     950              316
 Target-USA Athlon (RH 6.2, g77)        950              365
 Target-USA Athlon (RH 6.2, f2c,gcc)    950              370
 Compaq Armada M700 (RH 6.2, PGI)       650              490
 Compaq Armada M700 (RH 6.2, Absoft)    650              520
 Compaq Armada M700 (RH 6.2, g77)       650              606
 Compaq Armada M700 (RH 6.2, f2c/gcc)   650              603
 Compaq Armada M700 (Win2K, CVF 6.5)    650              446


 ----------------------
 All times are reported in seconds and were measured with TINKER version 3.8,
 dimensioned to MAXATM=10000 and MAXHESS=1000000. Each benchmark ran twice
 in rapid succession on a quiet machine, and times reported are the fastest
 results from the second run.

