[CPMD-list] Results on different machine!

[Adrain Zhou]

Dear all,
 
I have made a test on wavfunction optimization(CPMD-3.9.1) on AMD64 opteron machine using pgf compiler and HP-COMPAQ alpha machine.  I found the convergence is quite different. For the same input file, It will take 106 steps  to get convergence on AMD opteron 64 machine and 42 steps on HP-COMPAQ alpha machine. The total energy is almost the same. Could anybody tell me why the convergence is so different? 
 
Any comments are highly appreciated. Thanks
 
Regards,
Adrain
 
PS. output on AMD opteron 64 machine,
.....
.....
  84  4.274E-05   5.622E-07    -592.031939   -5.275E-06     18.13
  85  4.071E-05   5.489E-07    -592.031945   -5.508E-06     17.92
  86  3.877E-05   4.758E-07    -592.031949   -3.949E-06     18.05
  87  3.571E-05   4.757E-07    -592.031954   -4.749E-06     18.02
  88  3.249E-05   4.701E-07    -592.031958   -4.670E-06     17.88
  89  3.041E-05   4.002E-07    -592.031961   -2.988E-06     17.87
  90  2.683E-05   4.148E-07    -592.031965   -4.210E-06     17.92
  91  2.359E-05   3.833E-07    -592.031969   -3.171E-06     18.11
  92  2.156E-05   2.996E-07    -592.031970   -1.792E-06     17.93
  93  1.786E-05   3.259E-07    -592.031973   -2.608E-06     18.01
  94  1.593E-05   2.973E-07    -592.031974   -1.403E-06     18.14
  95  1.483E-05   2.333E-07    -592.031975   -8.897E-07     18.00
  96  1.244E-05   2.449E-07    -592.031976   -1.176E-06     18.10
  97  1.119E-05   2.090E-07    -592.031977   -5.425E-07     17.88
  98  9.586E-06   1.906E-07    -592.031978   -5.930E-07     17.81
  99  8.653E-06   1.809E-07    -592.031978   -4.799E-07     17.73
 100  8.406E-06   1.563E-07    -592.031978   -2.905E-07     17.85
 101  7.966E-06   1.550E-07    -592.031979   -3.474E-07     17.81
 102  7.577E-06   1.416E-07    -592.031979   -2.152E-07     17.80
 103  7.083E-06   1.317E-07    -592.031979   -2.226E-07     17.87
 104  6.585E-06   1.325E-07    -592.031979   -2.616E-07     17.90
 105  6.140E-06   1.161E-07    -592.031980   -1.586E-07     18.01
 106  5.583E-06   1.092E-07    -592.031980   -1.865E-07     17.83

output on HP-COMPAQ alpha machine,
........
........
  23  2.976E-05   5.975E-07    -592.031962   -4.112E-06     29.99
  24  2.377E-05   5.372E-07    -592.031965   -2.746E-06     29.96
  25  2.845E-05   4.674E-07    -592.031967   -2.688E-06     29.87
  26  2.843E-05   4.508E-07    -592.031970   -2.541E-06     29.92
  27  1.965E-05   4.250E-07    -592.031971   -1.584E-06     30.07
  28  1.777E-05   3.669E-07    -592.031973   -1.300E-06     30.14
  29  1.751E-05   3.276E-07    -592.031974   -1.277E-06     29.98
  30  1.512E-05   3.064E-07    -592.031975   -9.483E-07     30.18
  31  1.401E-05   2.799E-07    -592.031976   -7.858E-07     30.19
  32  1.277E-05   2.581E-07    -592.031976   -8.104E-07     29.91
  33  1.161E-05   2.403E-07    -592.031977   -6.875E-07     29.88
  34  1.051E-05   2.221E-07    -592.031978   -5.805E-07     29.98
  35  9.457E-06   2.047E-07    -592.031978   -4.990E-07     30.01
  36  9.499E-06   1.879E-07    -592.031979   -3.743E-07     29.83
  37  9.637E-06   1.775E-07    -592.031979   -3.299E-07     29.98
  38  8.222E-06   1.691E-07    -592.031979   -2.744E-07     29.83
  39  8.242E-06   1.550E-07    -592.031979   -2.056E-07     30.18
  40  8.419E-06   1.457E-07    -592.031980   -2.327E-07     29.78
  41  7.796E-06   1.410E-07    -592.031980   -1.870E-07     30.02
  42  5.769E-06   1.302E-07    -592.031980   -1.505E-07     29.98





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