>From your arch.make file it seems you are using OpenMPI. However you are linking blacs_intelmpi.
Secondly, are you sure mpirun is /public/software/openmpi-intel/bin/mpirun ? 2018-01-31 2:33 GMT+01:00 王亮 <wangli...@cigit.ac.cn>: > Sorry It is fdf file, not fdd file. And the complete command can't be > shown above. > mpirun -np 6 siesta < Si.fdf > Si.out > > -----原始邮件----- > *发件人:*"王亮" <wangli...@cigit.ac.cn> > *发送时间:*2018-01-31 09:19:03 (星期三) > *收件人:* siesta-l@uam.es > *抄送:* > *主题:* Re: Re: [SIESTA-L] mpirun run siesta > > > Sorry, the cammand is: mpirun -np 6 Si.out > Main proplem here is Siesta serials run on each CPU I think. > > 2018-01-30 05:03:55>"Nick Papior" 写道： > > Are you sure your fdf file is named Si.fdd and not Si.fdf? > > 2018-01-29 6:26 GMT+01:00 王亮 <wangli...@cigit.ac.cn>: > >> 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? >> > > > > -- > Kind regards Nick > > -- Kind regards Nick
