[SIESTA-L] mpirun run siesta

Mon, 29 Jan 2018 13:00:34 -0800 

Hello Siesta user,




   I compiled Siesta-4.1-b3 with attached arch.make. When I tested the example 
of Si, I got errors:

forrtl: No such file or directory
forrtl: No such file or directory
forrtl: No such file or directory
forrtl: No such file or directory
Block Chemical_species_label does not exist.
Stopping Program from Node:    0
forrtl: severe (28): CLOSE error, unit 100, file "Unknown"
Image              PC                Routine            Line        Source      
       
libmpi_usempif08.  00002B87BDB034EB  Unknown               Unknown  Unknown
libmpi_usempif08.  00002B87BDB019BE  Unknown               Unknown  Unknown
siesta             0000000000B576C4  Unknown               Unknown  Unknown
siesta             00000000005B0878  Unknown               Unknown  Unknown
siesta             0000000000B63E1A  Unknown               Unknown  Unknown
siesta             0000000000405A8E  Unknown               Unknown  Unknown
libc.so.6          00002B87BE9B4B15  Unknown               Unknown  Unknown
siesta             0000000000405999  Unknown               Unknown  Unknown
forrtl: severe (28): CLOSE error, unit 100, file "Unknown"

which seems no parallel run at all.

My fdf file is:

SystemName      Bulk Silicon
SystemLabel     Si
NumberOfSpecies         1
NumberOfAtoms           2
%block ChemicalSpeciesLabel
  1  14  Si
%endblock ChemicalSpeciesLabel

LatticeConstant      5.43 Ang
%block LatticeVectors
  0.00  0.50  0.50
  0.50  0.00  0.50
  0.50  0.50  0.00
%endblock LatticeVectors

AtomicCoordinatesFormat          ScaledByLatticeVectors
%block AtomicCoordinatesAndAtomicSpecies
  0.00  0.00  0.00        1
  0.25  0.25  0.25        1
%endblock AtomicCoordinatesAndAtomicSpecies

%block kgrid_Monkhorst_Pack
   4  0  0  0.5
   0  4  0  0.5
   0  0  4  0.5
%endblock kgrid_Monkhorst_Pack
and ran with command: mpirun -np 6 < Si.fdd > Si.out

Does anyone know how to fix it?

Attachment: arch (2).make
Description: Binary data

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