
                 ---------------------------------------------
                 Benchmark Results from TINKER 3.9  (Jun 2001)
                 ---------------------------------------------


                   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
 ------------                           ---    -----  ------  -------- -------

 Target-USA Athlon (RH 7.1, PGI)       1400     0.21    0.43    0.93     5.96
 Target-USA Athlon (Win 2K, CVF 6.5)   1400     0.15    0.39    0.80     5.49
 Target-USA Athlon (RH 7.1, PGI)        950     0.35    0.67    1.59     8.04
 Target-USA Athlon (RH 7.1, Absoft)     950     0.33    0.94    1.68     8.58
 Target-USA Athlon (RH 7.1, g77)        950     0.38    0.91    1.95     9.85
 Pengiun Computing P4 (RH 7.1, PGI)    1500     0.26    0.59    1.36     5.71
 Compaq Armada M700 (RH 7.1, PGI)       650     0.46    1.35    2.69    14.20
 Compaq Armada M700 (RH 7.1, Absoft)    650     0.39    1.46    2.70    15.45
 Compaq Armada M700 (RH 7.1, g77)       650     0.43    1.66    3.65    17.21
 Compaq Armada M700 (Win 2K, CVF 6.5)   650     0.35    1.29    2.32    12.10
 Compaq Armada M700 (Win 2K, LF95 5.5)  650     0.32    1.83    2.88    15.90
 Compaq DS10 (Tru64 5.0)                466     0.35    1.28    1.90     8.05
 DEC Alpha 4100 (Tru64 5.0)             400     0.55    2.22    3.92    15.56
 SGI IndigoII R10K (Irix 6.5, MIPS)     195     1.16    3.50    5.93    22.51
 SGI IndigoII R10K (Irix 6.5, g77)      195     1.82    3.47    6.43    27.82


                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
 ------------                           ---    -----  ------  -------- -------

 Target-USA Athlon (RH 7.1, PGI)       1400     0.19    0.22    0.35     0.92
 Target-USA Athlon (Win 2K, CVF 6.5)   1400     0.12    0.20    0.28     0.91
 Target-USA Athlon (RH 7.1, PGI)        950     0.32    0.33    0.48     1.30
 Target-USA Athlon (RH 7.1, Absoft)     950     0.26    0.39    0.53     1.67
 Target-USA Athlon (RH 7.1, g77)        950     0.34    0.46    0.64     1.77
 Pengiun Computing P4 (RH 7.1, PGI)    1500     0.25    0.31    0.44     1.28
 Compaq Armada M700 (RH 7.1, PGI)       650     0.42    0.52    0.76     2.62
 Compaq Armada M700 (RH 7.1, Absoft)    650     0.30    0.62    0.89     3.29
 Compaq Armada M700 (RH 7.1, g77)       650     0.37    0.75    1.02     3.55
 Compaq Armada M700 (Win 2K, CVF 6.5)   650     0.29    0.51    0.72     2.43
 Compaq Armada M700 (Win 2K, LF95 5.5)  650     0.28    0.61    0.78     3.33
 Compaq DS10 (Tru64 5.0)                466     0.28    0.48    0.63     1.78
 DEC Alpha 4100 (Tru64 5.0)             400     0.46    0.85    1.08     3.46
 SGI IndigoII R10K (Irix 6.5, MIPS)     195     0.92    1.00    1.43     4.02
 SGI IndigoII R10K (Irix 6.5, g77)      195     1.65    0.89    1.73     5.46


                 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
 ------------                           ---         ------------

 Target-USA Athlon (RH 7.1, PGI)       1400               35
 Target-USA Athlon (Win 2K, CVF 6.5)   1400               35
 Target-USA Athlon (RH 7.1, PGI)        950               51
 Target-USA Athlon (RH 7.1, Absoft)     950               54
 Target-USA Athlon (RH 7.1, g77)        950               64
 Pengiun Computing P4 (RH 7.1, PGI)    1500               22
 Compaq Armada M700 (RH 7.1, PGI)       650               66
 Compaq Armada M700 (RH 7.1, Absoft)    650               71
 Compaq Armada M700 (RH 7.1, g77)       650              119
 Compaq Armada M700 (Win 2K, CVF 6.5)   650               63
 Compaq Armada M700 (Win 2K, LF95 5.5)  650               86
 Compaq DS10 (Tru64 5.0)                466               41
 DEC Alpha 4100 (Tru64 5.0)             400               76
 SGI IndigoII R10K (Irix 6.5, MIPS)     195              145
 SGI IndigoII R10K (Irix 6.5, g77)      195              198


                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
 ------------                           ---           --------

 Target-USA Athlon (RH 7.1, PGI)       1400               48
 Target-USA Athlon (Win 2K, CVF 6.5)   1400               47
 Target-USA Athlon (RH 7.1, PGI)        950               70
 Target-USA Athlon (RH 7.1, Absoft)     950               77
 Target-USA Athlon (RH 7.1, g77)        950              125
 Pengiun Computing P4 (RH 7.1, PGI)    1500               69
 Compaq Armada M700 (RH 7.1, PGI)       650              131
 Compaq Armada M700 (RH 7.1, Absoft)    650              138
 Compaq Armada M700 (RH 7.1, g77)       650              226
 Compaq Armada M700 (Win 2K, CVF 6.5)   650              130
 Compaq Armada M700 (Win 2K, LF95 5.5)  650              141
 Compaq DS10 (Tru64 5.0)                466              104
 DEC Alpha 4100 (Tru64 5.0)             400              195
 SGI IndigoII R10K (Irix 6.5, MIPS)     195              278
 SGI IndigoII R10K (Irix 6.5, g77)      195              321


               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
 ------------                           ---           --------

 Target-USA Athlon (RH 7.1, PGI)       1400              137
 Target-USA Athlon (Win 2K, CVF 6.5)   1400              127
 Target-USA Athlon (RH 7.1, PGI)        950              243
 Target-USA Athlon (RH 7.1, Absoft)     950              281
 Target-USA Athlon (RH 7.1, g77)        950              376
 Pengiun Computing P4 (RH 7.1, PGI)    1500              219
 Compaq Armada M700 (RH 7.1, PGI)       650              443
 Compaq Armada M700 (RH 7.1, Absoft)    650              525
 Compaq Armada M700 (RH 7.1, g77)       650              811
 Compaq Armada M700 (Win 2K, CVF 6.5)   650              411
 Compaq Armada M700 (Win 2K, LF95 5.5)  650              535
 Compaq DS10 (Tru64 5.0)                466              304
 DEC Alpha 4100 (Tru64 5.0)             400              527
 SGI IndigoII R10K (Irix 6.5, MIPS)     195              738
 SGI IndigoII R10K (Irix 6.5, g77)      195             1094


 ----------------------
 All times are reported in seconds and were measured with TINKER version 3.9,
 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.

