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Next: 3.3 Compiling and maintaining Up: 3 The installation of Previous: 3.1 How to obtain

3.2 The installation of VASP/VAMP

 

VASP requires that the BLAS package is installed on the computer. This package can be retrieved from many public domain servers, for instance ftp.netlib.org, but if possible one should buy an optimized BLAS package from the machine supplier (see section. 3.7).

First create a directory where you want to install VAMP/VASP. We recommend to use the directory

 ~/src
but any other choice is also possible. Go to this directory.

Get the following files from the server:

vasp3.2:
 vasp.3.2.tar.Z   or vasp.3.2.tar.gz 
 vasp.lib.tar.Z   or vasp.lib.tar.gz
 benchmark.tar.Z
 bench.Hg.tar.Z
vasp4.4:
 vasp.4.4.tar.Z   or vasp.4.4.tar.gz 
 vasp.4.lib.tar.Z or vasp.4.lib.tar.gz
 benchmark.tar.Z
 bench.Hg.tar.Z
The server is located at:
 machine   tph.tuwien.ac.at
 login     vasp
 password  see above
 directory src
The *.gz (gzip) files are generally smaller, but gzip is not installed on all machines. At the same location (tph.tuwien.ac.at), pseudopotentials for all s-, p- and d-elements can be found in the files (pot/potcar.date.tar and pot_GGA/potcar.date.tar). Documentation on VAMP/VASP (for instance this file) might be found in the doc directory. It is very desirable to install vasp.4.4 (together with vasp.4.lib). This version requires a fortran90 compiler, and supports dynamic run time allocation, so that no recompilation is required if the system is changed. vasp.4.4 is also the only version will be further developed. On the other hand, vasp.3.2 relies on fortran 77 and can be compiler on almost any machine.

Uncompress the *.Z or *.gz files using uncompress or gunzip. Untar the vasp.*.*.tar file using

 tar -xvf vasp.4.4.tar
 tar -xvf vasp.4.lib.tar
Two directories have been created:
 vasp.4.lib/
 vasp.4.4/
Rename the vasp.4.4 directory to vasp:
 mv vasp.4.4 vasp
Goto the vasp.lib directory. Copy the appropriated makefile.machine to makefile.
 cp makefile.machine makefile
You might choose makefile.machine from the following list:
 makefile.cray      makefile.dec      makefile.fujitsu  makefile.rs6000
 makefile.rs6000_p1 makefile.sgi
(makefile.rs600_p1 is for the Power 1 architecture). Type
 make
You should finish without serious errors (warnings are possible). Goto to the vasp directory. Copy the appropriated makefile.machine to makefile. Type
 make
once again. It should be possible to finish without errors.

Mind: The machine should have installed the package LAPACK. In some cases it might be necessary to add a library search path to the line

LIB     = -L../vasp.lib -ldmy -llapack -lesslp2
in the makefile. For instance if LAPACK is installed in /usr/local/lib you might add -L/usr/local/lib to this line. If LAPACK is not installed, than compile the LAPACK in the vasp.lib directory, and use this stand alone version (for instance have a look into the makefile for the CRAY).

Next step: Create a work directory, wherever you want. Copy the bench*.tar files to this directory. First untar the benchmark.tar file, then type

 touch param.inc
 getvasp
getvasp is a small shell scripts, which copies the local param.inc file to the directory  /src/vasp, performs a make in this directory and copies a working version of vasp to the local directory. It will be necessary to customize getvasp, if you have not installed vasp in  /src/vasp/.

Then type

 vasp
By than you should get the following results prompted to the screen (the file OSZICAR.ref contains the full reference output, if you use an older version of vasp the OSZICAR file might be similar to OSZICAR.ref_pc; vasp.4.4 gives slightly different results than vasp.3.2 but the difference should be less than 0.001 meV):
 reading files
 Setup
 WARNING: wrap around errors must be expected
 prediction of wavefunctions initialized
 entering main loop
       N      E                  dE        d eps      ncg   rms       rms(c)
CG :   1    -.887890024E+04  -.88789E+04  -.155E+04   96  .914E+02
CG :   2    -.901314946E+04  -.13425E+03  -.104E+03  128  .141E+02
CG :   3    -.902887837E+04  -.15729E+02  -.492E+01  128  .305E+01  .669E+00
CG :   4    -.902294679E+04   .59316E+01  -.285E+01  104  .267E+01  .159E+00
CG :   5    -.902282720E+04   .11959E+00  -.747E-01  101  .372E+00  .516E-01
CG :   6    -.902279654E+04   .30665E-01  -.795E-02   99  .118E+00  .214E-01
CG :   7    -.902278656E+04   .99817E-02  -.333E-02   97  .706E-01  .631E-02
CG :   8    -.902278611E+04   .44280E-03  -.139E-03  100  .163E-01  .297E-02
CG :   9    -.902278589E+04   .22693E-03  -.396E-04   62  .788E-02  .998E-03
CG :  10    -.902278586E+04   .27404E-04  -.978E-05   53  .435E-02
   1 T= 1819.8 E= -.90209040E+04 F= -.90227859E+04 E0= -.90220339E+04  
    EK=  .18819E+01 SP=  .00E+00 SK=  .50E-06 
       N      E                  dE        d eps      ncg   rms       rms(c)
CG :   1     -.90226970E+04 -.90227E+04   -.325E+00   96  .935E+00  .174E-01
CG :   2     -.90226994E+04 -.24135E-02   -.301E-02  103  .980E-01  .494E-02
CG :   3     -.90226992E+04  .18339E-03   -.859E-04   92  .144E-01  .207E-02
CG :   4     -.90226992E+04  .56274E-04   -.109E-04   49  .487E-02 
   2 T= 1736.3 E= -.90209039E+04 F= -.90226992E+04 E0= -.90219456E+04  
  EK=  .17955E+01 SP= -.14E-03 SK=  .10E-04 
 prediction of wavefunctions
.
.
.
Vasp.4.4.3 and newer version will yield the following results (file: OSZICAR.ref_.4.4.3).
 vasp.4.4.3 XXXXX
 POSCAR found :  1 types and    8 ions
 WARNING: mass on POTCAR and INCAR are incompatible
  typ           1 Mass   63.5500        63.54600

 ------------------------------------------------------------------------- 
|                                                                         |
|       W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|       W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|       W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|       W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|       WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|       W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                         |
|  VASP found     21 degrees of freedom                                   |
|  the temperature will equal 2*E(kin)/ (degrees of freedom)              |
|  this differs from previous releases, where T was 2*E(kin)/(3 NIONS).   |
|  The new definition is more consistent                                  |
|                                                                         |
 ------------------------------------------------------------------------- 

 file io ok, starting setup
 WARNING: wrap around errors must be expected
 prediction of wavefunctions initialized
 entering main loop
       N       E               dE         d eps      ncg     rms      rms(c)
CG :   1    -0.88789002E+04 -0.887E+04  -0.155E+04    96   0.914E+02
CG :   2    -0.90131494E+04 -0.134E+03  -0.104E+03   128   0.141E+02
CG :   3    -0.90288783E+04 -0.157E+02  -0.492E+01   128   0.305E+01  0.177E+01
CG :   4    -0.90229467E+04  0.593E+01  -0.285E+01   104   0.267E+01  0.421E+00
CG :   5    -0.90228272E+04  0.119E+00  -0.747E-01   101   0.372E+00  0.137E+00
CG :   6    -0.90227965E+04  0.306E-01  -0.795E-02    99   0.118E+00  0.567E-01
CG :   7    -0.90227865E+04  0.998E-02  -0.333E-02    97   0.706E-01  0.167E-01
CG :   8    -0.90227861E+04  0.442E-03  -0.139E-03   100   0.163E-01  0.788E-02
CG :   9    -0.90227858E+04  0.226E-03  -0.396E-04    62   0.788E-02  0.264E-02
CG :  10    -0.90227858E+04  0.274E-04  -0.978E-05    53   0.435E-02
   1 T=  2080. E= -.90209042E+04 F= -.90227859E+04 E0= -.90220339E+04  
              EK= 0.18817E+01 SP= 0.00E+00 SK= 0.57E-05
 bond charge predicted
       N       E               dE         d eps      ncg     rms      rms(c)
CG :   1    -0.90226970E+04 -0.902E+04  -0.325E+00    96   0.935E+00  0.461E-01
CG :   2    -0.90226994E+04 -0.241E-02  -0.301E-02   103   0.980E-01  0.131E-01
CG :   3    -0.90226992E+04  0.183E-03  -0.859E-04    92   0.144E-01  0.548E-02
CG :   4    -0.90226992E+04  0.562E-04  -0.109E-04    49   0.487E-02
   2 T=  1984. E= -.90209040E+04 F= -.90226992E+04 E0= -.90219456E+04  
              EK= 0.17948E+01 SP= 0.42E-03 SK= 0.37E-04
...
If the output is correct, you might move to bench.Hg.tar (this is a small benchmark indicating the performance of the machine). Untar this file, type touch param.inc and getvasp commands once again (not required if you use vasp.4.X). To get the timings you have to change the line
   IALGO  = 48 ! sum all LOOP values for this benchmark
to
#   IALGO  = 48 ! sum all LOOP values for this benchmark
(i.e. the line must be commented out). Finally type vasp. A performance profile will be prompted to the screen (a few warnings are also printed but they do not cause any problems). Typical profiles for some machines are:
              FUJITSU       CRAY C 90   FUJITSU       FUJITSU 
              VP 2100     peak 1 Gflop  VP 2400       VPP 500
	      CPU  /VPU                 CPU/VPU      CPU/VPU
 STUFAK :     1.35 /1.36       0.82     0.39/0.39    0.47/0.48 
  CHSP  :     2.24/ 2.29       1.13     0.61/0.62    0.76/0.78 
  DEPLE :     0.33/ 0.50       0.41     0.16/0.28    0.18/0.31 
  RSPHER:     0.12/ 0.20       0.22     0.09/0.14    0.12/0.19 
    RACC:     5.80/ 6.02       2.93     2.31/2.34    2.67/2.72 
  RPRO  :     4.75/ 5.10       2.41     1.56/1.65    1.60/1.70 
  FFTWAV:     2.01/ 2.11       1.03     0.56/0.58    0.70/0.73 
  FFTEXT:     2.06/ 2.11       1.01     0.56/0.56    0.70/0.73 
   ECCP :     2.87/ 3.05       1.71     0.98/1.02    1.25/1.34 
 POTLOK :     0.23/ 0.24       0.46     0.09/0.20    0.12/0.20 
 SETDIJ :     0.30/ 0.50       0.38     0.16/0.31    0.18/0.34 
  ORTHCH:    14.37/14.85       5.46     3.81/3.81    7.06/7.58
  LINCOM:     6.44/ 6.48       4.26     2.05/2.05    4.36/4.36
  ORTHO :**  38.69/49.53       9.98    11.56/11.74  14.76/15.04


      IBM            3CT        590        595         397
     RS 6000                               2           4 memory boards	       

 STUFAK :           0.60       0.60       0.18        0.25       
  CHSP  :           6.70       5.19       4.57        2.71       
  DEPLE :            .74        .70        .43         .28       
  RSPHER:            .20        .20        .12         .09       
    RACC:          11.14       9.18      10.81        4.82       
  RPRO  :          10.63       8.68      10.81        4.48       
  FFTWAV:           6.01       4.91       3.93        2.46       
  FFTEXT:           6.15       4.93       3.96        2.48       
   ECCP :           7.19       5.98       4.70        2.92       
 POTLOK :           0.73       0.73       0.42        0.29       
 SETDIJ :           0.59       0.53        .40        0.25       
  ORTHCH:          19.99      18.21      11.39        8.39       
  LINCOM:          15.72      14.87       8.78        6.64       
  ORTHO :**        61.62      46.89      52.11       24.55       


            SGI PowerChal.  SGI Origin    DEC         HP     PII-400
               Mips 10000              ev5 500      C 180     pgf90
			   	      	  LX        		       	 
		                                                   
 STUFAK :           1.16       0.14       0.18        0.41      0.60
  CHSP  :           5.98       3.84       3.57        3.29      7.10
  DEPLE :           0.75       0.27       0.34         .37      0.91
  RSPHER:           0.24       0.10       0.10         .17      0.16
    RACC:          19.05       7.21       7.33       12.65     14.77
  RPRO  :          15.10       6.54       6.66       10.80     12.93
  FFTWAV:           5.61       3.64       3.00        2.72      6.44
  FFTEXT:           5.59       3.66       3.00        2.85      6.48
   ECCP :           6.91       4.06       3.76        4.22      8.00
 POTLOK :           0.94       0.25       0.30         .48      0.54
 SETDIJ :           0.61       0.24       0.30         .31      0.78
  ORTHCH:          19.60      12.00       9.59       14.65     19.16
  LINCOM:          13.84       9.00       7.29        8.00     16.00
  ORTHO :**       140.91                114.27      106.39
Mind: The code might change, therefore changes of these numbers are possible.

The benchmark requires 50 MBytes, and takes between 2-10 minutes. It is best if the machine is idle, but generally results are also useful if this is not the case. Mind that the last two timings reflect the performance of vector matrix-commands and are not of importance for the high performance algorithm implemented in VASP (IALGO=48). But they do effect the performance of the standard algorithm IALGO=8.

Finally you might run the benchmark with the line IALGO=48. Typical values for LOOP+ (as written to the OUTCAR file, simply search for the line LOOP+) are shown in Section 3.9. The output produced by this run can be found in the OSZICAR.ref file (version vasp.4.4.3) in the tar file.


next up previous contents
Next: 3.3 Compiling and maintaining Up: 3 The installation of Previous: 3.1 How to obtain

MASTER USER VASP
Mon Mar 29 10:38:29 MEST 1999