[Wien] Installation with MPI and GNU compilers

[Rui Costa]

 Changing "#if defined (INTEL_VML)" to "#if defined
(INTEL_VML_HAMILT)" in SRC_lapw1/hamilt.F
really improved Hamilt but seems like DIAG is a little slower. In my
pc (Intel(R)
Core(TM) i7-2630QM CPU @ 2.00GHz, 4 cores, 8 Gb RAM) the benchmark tests
went from:

Simulation          Total (CPU/Wall)   Hamilt (CPU/Wall)   HNS (CPU/Wall)
 DIAG (CPU/Wall)

Serial       1 kpt, 1 thread   82/82              41/41               6/6
            35/35
             1 kpt, 2 thread   88/66              41/41               7/4
            40/21
             1 kpt, 4 thread   112/61             41/41               9/3
            64/17
kparallel    2 kpts, 1 th.     83/83              42/42               6/6
            35/35
             2 kpts, 2 th.     117/82             44/44               8/4
            65/34
             4 kpts, 1 th.     126/126            49/49               9/9
            68/68
MPI         1 kpt, 1 mpi       1078/1080          618/620
 77/77            383/383
            1 kpt, 2 mpi       1014/1112          392/394
 104/104          518/618 <- pc stopped for a few minutes
            1 kpt, 4 mpi       699/701            210/211
 87/88            402/403


to

Serial       1 kpt, 1 thread   50/50              8/8                 6/6
            36/36
             1 kpt, 2 thread   59/35              8/8                 8/4
            43/23
             1 kpt, 4 thread   89/30              8/8                 10/3
           71/19
kparallel    2 kpts, 1 th.     56/56              9/9                 6/6
            41/41
             2 kpts, 2 th.     86/50              9/9                 9/5
            68/36
             4 kpts, 1 th.     126/126            10/10
 10/10            73/73
MPI         1 kpt, 1 mpi       540/541            78/79
 77/77            385/385
            1 kpt, 2 mpi       695/699            81/83
 96/96            518/520  <- ran this simulation twice, don't understand
            1 kpt, 4 mpi       509/511            45/46
 81/81            383/384     why it isslower than the above


Now my only problem seems to be "-it" flag not working.

Best regards,
Rui Costa.

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