subject:"Re\: \[SIESTA\-L\] mpirun run siesta"

Re: [SIESTA-L] mpirun run siesta

2018-02-01 Por tôpico Nick Papior

>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  PCRoutineLine
>> Source
>> libmpi_usempif08.  2B87BDB034EB  Unknown   Unknown
>> Unknown
>> libmpi_usempif08.  2B87BDB019BE  Unknown   Unknown
>> Unknown
>> siesta 00B576C4  Unknown   Unknown
>> Unknown
>> siesta 005B0878  Unknown   Unknown
>> Unknown
>> siesta 00B63E1A  Unknown   Unknown
>> Unknown
>> siesta 00405A8E  Unknown   Unknown
>> Unknown
>> libc.so.6  2B87BE9B4B15  Unknown   Unknown
>> Unknown
>> siesta 00405999  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  0.001
>>   0.25  0.25  0.251
>> %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

Re: [SIESTA-L] mpirun run siesta

2018-01-31 Por tôpico 王亮

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  PCRoutineLineSource  
   
libmpi_usempif08.  2B87BDB034EB  Unknown   Unknown  Unknown
libmpi_usempif08.  2B87BDB019BE  Unknown   Unknown  Unknown
siesta 00B576C4  Unknown   Unknown  Unknown
siesta 005B0878  Unknown   Unknown  Unknown
siesta 00B63E1A  Unknown   Unknown  Unknown
siesta 00405A8E  Unknown   Unknown  Unknown
libc.so.6  2B87BE9B4B15  Unknown   Unknown  Unknown
siesta 00405999  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  0.001
  0.25  0.25  0.251
%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

Re: [SIESTA-L] mpirun run siesta

2018-01-31 Por tôpico 王亮

command: mpirun -np 6  Si.out 2018-01-31 09:19:03>"王亮" 写道：

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 :


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  PCRoutineLineSource  
   
libmpi_usempif08.  2B87BDB034EB  Unknown   Unknown  Unknown
libmpi_usempif08.  2B87BDB019BE  Unknown   Unknown  Unknown
siesta 00B576C4  Unknown   Unknown  Unknown
siesta 005B0878  Unknown   Unknown  Unknown
siesta 00B63E1A  Unknown   Unknown  Unknown
siesta 00405A8E  Unknown   Unknown  Unknown
libc.so.6  2B87BE9B4B15  Unknown   Unknown  Unknown
siesta 00405999  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  0.001
  0.25  0.25  0.251
%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

Re: [SIESTA-L] mpirun run siesta

2018-01-31 Por tôpico 王亮

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 :


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  PCRoutineLineSource  
   
libmpi_usempif08.  2B87BDB034EB  Unknown   Unknown  Unknown
libmpi_usempif08.  2B87BDB019BE  Unknown   Unknown  Unknown
siesta 00B576C4  Unknown   Unknown  Unknown
siesta 005B0878  Unknown   Unknown  Unknown
siesta 00B63E1A  Unknown   Unknown  Unknown
siesta 00405A8E  Unknown   Unknown  Unknown
libc.so.6  2B87BE9B4B15  Unknown   Unknown  Unknown
siesta 00405999  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  0.001
  0.25  0.25  0.251
%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

Re: [SIESTA-L] mpirun run siesta

2018-01-30 Por tôpico Nick Papior

Are you sure your fdf file is named Si.fdd and not Si.fdf?

2018-01-29 6:26 GMT+01:00 王亮 :

> 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  PCRoutineLine
> Source
> libmpi_usempif08.  2B87BDB034EB  Unknown   Unknown  Unknown
> libmpi_usempif08.  2B87BDB019BE  Unknown   Unknown  Unknown
> siesta 00B576C4  Unknown   Unknown  Unknown
> siesta 005B0878  Unknown   Unknown  Unknown
> siesta 00B63E1A  Unknown   Unknown  Unknown
> siesta 00405A8E  Unknown   Unknown  Unknown
> libc.so.6  2B87BE9B4B15  Unknown   Unknown  Unknown
> siesta 00405999  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  0.001
>   0.25  0.25  0.251
> %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

Re: [SIESTA-L] mpirun run siesta

Re: [SIESTA-L] mpirun run siesta

Re: [SIESTA-L] mpirun run siesta

Re: [SIESTA-L] mpirun run siesta

Re: [SIESTA-L] mpirun run siesta

5 matches

Site Navigation

Mail list logo

Footer information