[Wien] Error while parallel run

2012-07-30 Thread alpa dashora 
Dear Wien2k Users, Mr. Abo and Prof. Blaha,

I have edited my .machines file with the correct cpu name. My new .machines
file is as follows:
granularity:1
1:arya:2
1:arya:2
1:arya:2
1:arya:2
1:arya:2
1:arya:2
1:arya:2
1:arya:2
extrafine:1
lapw0: arya:2 arya:2

After run_lapw -p: it gives the following error message:
exe: MPI_Init: MPI_Root is not set
exe: MPI_Init: Cannot set mpirun startup protocol

Than, I have set the MPI_ROOT as:
export MPI_ROOT=/opt/openmpi-1.4.5

After export MPI_ROOT the following error was received:

exe: MPI_INIT: Can't read plugin directory
/opt/openmpi-1.4.5/lib/linux_amd64/plugins
exe: MPI_Init: No plugins will be available

I didnt have any idea about openmpi, please tell me how to solve this
error. Please also comment on the .machines file.

With kind regards,



On Fri, Jul 27, 2012 at 11:02 AM, Peter Blaha
wrote:

> How should I know the correct name of your computer ???
>
> When you login to the machine, what are you using ??? Most likely, this
> will be the correct name.
>
> If it is a shared memory machine you should use the same name for all
> processes.
>
> Am 26.07.2012 19:45, schrieb alpa dashora:
>
>> Dear Prof. Blaha, Prof. Marks and All Wien2k users,
>>
>> Thank you very much for reply. I have given the more detail of my system
>> as you required:
>>
>> 1. What kind of system do you have ??
>>
>>  We have HP ProLiant DL380 G7 (8 servers) with 2 processors each. So
>> we have 16 processors and the total memory is shared by all the processors.
>>
>> 2. sh ???   What did you specify in siteconfig when configuring the
>> parallel environment ??? shared memory or non-shared memory  ??
>>  During the site configuration, I have used shared memory
>> architecture.
>>
>> 3. *are your nodes really called "cpu1", ...*
>> *
>>
>> *
>> I have used the 'top' command on terminal, it gives the performance
>> of all the processors. It gives the name of each processor as cpu1, cpu2,
>>cpu3, so I
>> have taken it as such.
>>
>> Please suggest me the correct .machines file or any other solution to
>> solve this problem.
>>
>> With kind regards,
>>
>> On Thu, Jul 26, 2012 at 2:25 PM, Peter Blaha <
>> pblaha at theochem.tuwien.ac.at > theochem.**tuwien.ac.at>>
>> wrote:
>>
>> You seem to have several errors in your basic installation:
>>
>>
>>  > setenv USE_REMOTE 0
>>  > setenv MPI_REMOTE 0
>>
>>  > [arya:01254] filem:rsh: copy(): Error: File type unknown
>>
>> rsh ???   What did you specify in siteconfig when configuring the
>> parallel environment ???
>>
>> shared memory or non-shared memory  ??
>> ssh  or  rsh  ??(most likely rsh will not work on most systems)
>>
>> What kind of system do you have ??
>>
>> a) Is it ONE computer with many cores (typically some SGI or
>> IBM-power machines, or a SINGLE Computer
>>  with 2-4 Xeon-quadcore processors),
>> or
>> b) a "cluster" (connected via Infiniband) of several (Xeon multicore)
>> nodes
>>
>> Only a) is a "shared memory machine" and you can set USE_REMOTE to 0
>>
>> Another problem might be your   .machines file:
>> are your nodes really called "cpu1", ...
>>
>> This implies more or less that you have a cluster of single-core
>> machines ???
>>
>> My guess is that you have a 16 core shared memory machine ???
>> In this case, the  .machines file must always contain the same
>> "correct" machine name
>> (or maybe "localhost"), but not cpu1,2
>>
>>
>> Am 26.07.2012 10 :17, schrieb alpa dashora:
>>
>>
>> Dear Wien2k Users and Prof. Marks,
>>
>> Thankyou very much for your reply. I am giving more information.
>> Wien2k Version: Wien2k_11.1 on a 8 processor server each has two
>> nodes.
>> mkl library: 10.0.1.014
>> openmpi: 1.3
>> fftw: 2.1.5
>>
>> My OPTION file is as follows:
>>
>> current:FOPT:-FR -O3 -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML
>> -traceback -l/opt/openmpi/include
>> current:FPOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -traceback
>> current:LDFLAGS:-L/root/__**WIEN2k_11/SRC_lib -L/opt/intel/cmkl/
>> 10.0.1.014/_**_lib/em64t  <
>> http://10.0.1.014/lib/em64t>  -lmkl_em64t
>>
>> -lmkl_blacs_openmpi_lp64 -lmkl_solver -lguide -lpthread
>> -i-static
>> current:DPARALLEL:'-DParallel'
>> current:R_LIBS:-L/opt/intel/__**cmkl/10.0.1.014/lib/em64t <
>> http://10.0.1.014/lib/em64t> 
>> -lmkl_scalapack_lp64
>>
>> -lmkl_solver_lp64_sequential -Wl,--start-group -lmkl_intel_lp64
>>
>> -lmkl_sequential -lmkl_core -lmkl_blacs_openmpi_lp64
>> -Wl,--end-group -lpthread -lm -L/opt/openmpi/1.3/lib/ -lmpi_f90 -lmpi_f77
>> -lmpi -lopen-rte -lopen-pal -ldl
>> -Wl,--export-dynamic -lnsl -lutil -limf
>> -L/opt/fftw-2.1.5/lib/lib/ -lfftw_mpi -lrfftw_mpi -lfftw -lrfftw

[Wien] Error while parallel run

2012-07-30 Thread Peter Blaha 
First: If you are unexperienced in computing, why would you use mpi at all.
Try the k-point parallel version first.

.machines:
1:arya
1:arya
1:arya


no lapw0 line !!

Am 30.07.2012 08:58, schrieb alpa dashora:
> Dear Wien2k Users, Mr. Abo and Prof. Blaha,
>
> I have edited my .machines file with the correct cpu name. My new .machines 
> file is as follows:
> granularity:1
> 1:arya:2
> 1:arya:2
> 1:arya:2
> 1:arya:2
> 1:arya:2
> 1:arya:2
> 1:arya:2
> 1:arya:2
> extrafine:1
> lapw0: arya:2 arya:2
>
> After run_lapw -p: it gives the following error message:
> exe: MPI_Init: MPI_Root is not set
> exe: MPI_Init: Cannot set mpirun startup protocol
>
> Than, I have set the MPI_ROOT as:
> export MPI_ROOT=/opt/openmpi-1.4.5
>
> After export MPI_ROOT the following error was received:
>
> exe: MPI_INIT: Can't read plugin directory 
> /opt/openmpi-1.4.5/lib/linux_amd64/plugins
> exe: MPI_Init: No plugins will be available
>
> I didnt have any idea about openmpi, please tell me how to solve this error. 
> Please also comment on the .machines file.
>
> With kind regards,
>
>
>
> On Fri, Jul 27, 2012 at 11:02 AM, Peter Blaha  theochem.tuwien.ac.at > wrote:
>
> How should I know the correct name of your computer ???
>
> When you login to the machine, what are you using ??? Most likely, this 
> will be the correct name.
>
> If it is a shared memory machine you should use the same name for all
> processes.
>
> Am 26.07.2012 19:45, schrieb alpa dashora:
>
> Dear Prof. Blaha, Prof. Marks and All Wien2k users,
>
> Thank you very much for reply. I have given the more detail of my 
> system as you required:
>
> 1. What kind of system do you have ??
>
>   We have HP ProLiant DL380 G7 (8 servers) with 2 processors 
> each. So we have 16 processors and the total memory is shared by all the 
> processors.
>
> 2. sh ???   What did you specify in siteconfig when configuring the 
> parallel environment ??? shared memory or non-shared memory  ??
>   During the site configuration, I have used shared memory 
> architecture.
>
> 3. *are your nodes really called "cpu1", ...*
> *
>
> *
>  I have used the 'top' command on terminal, it gives the 
> performance of all the processors. It gives the name of each processor as 
> cpu1, cpu2,  cpu3, so I
> have taken it as such.
>
> Please suggest me the correct .machines file or any other solution to 
> solve this problem.
>
> With kind regards,
>
> On Thu, Jul 26, 2012 at 2:25 PM, Peter Blaha  theochem.tuwien.ac.at   at theochem.__tuwien.ac.at
> >> wrote:
>
>  You seem to have several errors in your basic installation:
>
>
>   > setenv USE_REMOTE 0
>   > setenv MPI_REMOTE 0
>
>   > [arya:01254] filem:rsh: copy(): Error: File type unknown
>
>  rsh ???   What did you specify in siteconfig when configuring 
> the parallel environment ???
>
>  shared memory or non-shared memory  ??
>  ssh  or  rsh  ??(most likely rsh will not work on most 
> systems)
>
>  What kind of system do you have ??
>
>  a) Is it ONE computer with many cores (typically some SGI or 
> IBM-power machines, or a SINGLE Computer
>   with 2-4 Xeon-quadcore 
> processors), or
>  b) a "cluster" (connected via Infiniband) of several (Xeon 
> multicore) nodes
>
>  Only a) is a "shared memory machine" and you can set USE_REMOTE 
> to 0
>
>  Another problem might be your   .machines file:
>  are your nodes really called "cpu1", ...
>
>  This implies more or less that you have a cluster of single-core 
> machines ???
>
>  My guess is that you have a 16 core shared memory machine ???
>  In this case, the  .machines file must always contain the same 
> "correct" machine name
>  (or maybe "localhost"), but not cpu1,2
>
>
>  Am 26.07.2012 10 :17, schrieb alpa dashora:
>
>
>  Dear Wien2k Users and Prof. Marks,
>
>  Thankyou very much for your reply. I am giving more 
> information.
>  Wien2k Version: Wien2k_11.1 on a 8 processor server each has 
> two nodes.
>  mkl library: 10.0.1.014
>  openmpi: 1.3
>  fftw: 2.1.5
>
>  My OPTION file is as follows:
>
>  current:FOPT:-FR -O3 -mp1 -w -prec_div -pc80 -pad -ip 
> -DINTEL_VML -traceback -l/opt/openmpi/include
>  current:FPOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -traceback
>  current:LDFLAGS:-L/root/WIEN2k_11/SRC_lib 
> -L/opt/intel/cmkl/10.0.1.014/lib/em64t

[Wien] Error while parallel run

2012-07-30 Thread Gavin Abo 
Previously, you were supposedly using

/opt/openmpi/1.3

that seemed to work fine.  So wondering why you are now using:

/opt/openmpi-1.4.5

One HP ProLiant DL380 G7 server box 
(http://h18004.www1.hp.com/products/quickspecs/13595_div/13595_div.html) 
has one or two processors each with 2, 4, or 6 cores.  You previously 
indicated that you have the two processor model, but you have not 
mentioned the number of cores.  Each server has its own memory.  You 
mentioned having 8 server boxes. Do all 8 server boxes have the same 
number of processors and cores?  Without this information, no one knows 
what your .machines might need to be.

On 7/30/2012 1:02 AM, Peter Blaha wrote:
> First: If you are unexperienced in computing, why would you use mpi at 
> all.
> Try the k-point parallel version first.
>
> .machines:
> 1:arya
> 1:arya
> 1:arya
> 
>
> no lapw0 line !!
>
> Am 30.07.2012 08:58, schrieb alpa dashora:
>> Dear Wien2k Users, Mr. Abo and Prof. Blaha,
>>
>> I have edited my .machines file with the correct cpu name. My new 
>> .machines file is as follows:
>> granularity:1
>> 1:arya:2
>> 1:arya:2
>> 1:arya:2
>> 1:arya:2
>> 1:arya:2
>> 1:arya:2
>> 1:arya:2
>> 1:arya:2
>> extrafine:1
>> lapw0: arya:2 arya:2
>>
>> After run_lapw -p: it gives the following error message:
>> exe: MPI_Init: MPI_Root is not set
>> exe: MPI_Init: Cannot set mpirun startup protocol
>>
>> Than, I have set the MPI_ROOT as:
>> export MPI_ROOT=/opt/openmpi-1.4.5
>>
>> After export MPI_ROOT the following error was received:
>>
>> exe: MPI_INIT: Can't read plugin directory 
>> /opt/openmpi-1.4.5/lib/linux_amd64/plugins
>> exe: MPI_Init: No plugins will be available
>>
>> I didnt have any idea about openmpi, please tell me how to solve this 
>> error. Please also comment on the .machines file.
>>
>> With kind regards,
>>
>>
>>
>> On Fri, Jul 27, 2012 at 11:02 AM, Peter Blaha 
>> mailto:pblaha at theochem.tuwien.ac.at>> 
>> wrote:
>>
>> How should I know the correct name of your computer ???
>>
>> When you login to the machine, what are you using ??? Most 
>> likely, this will be the correct name.
>>
>> If it is a shared memory machine you should use the same name for 
>> all
>> processes.
>>
>> Am 26.07.2012 19:45, schrieb alpa dashora:
>>
>> Dear Prof. Blaha, Prof. Marks and All Wien2k users,
>>
>> Thank you very much for reply. I have given the more detail 
>> of my system as you required:
>>
>> 1. What kind of system do you have ??
>>
>>   We have HP ProLiant DL380 G7 (8 servers) with 2 
>> processors each. So we have 16 processors and the total memory is 
>> shared by all the processors.
>>
>> 2. sh ???   What did you specify in siteconfig when 
>> configuring the parallel environment ??? shared memory or non-shared 
>> memory  ??
>>   During the site configuration, I have used shared 
>> memory architecture.
>>
>> 3. *are your nodes really called "cpu1", ...*
>> *
>>
>> *
>>  I have used the 'top' command on terminal, it gives the 
>> performance of all the processors. It gives the name of each 
>> processor as cpu1, cpu2,  cpu3, so I
>> have taken it as such.
>>
>> Please suggest me the correct .machines file or any other 
>> solution to solve this problem.
>>
>> With kind regards,
>>
>> On Thu, Jul 26, 2012 at 2:25 PM, Peter Blaha 
>> mailto:pblaha at theochem.tuwien.ac.at> 
>> > >> wrote:
>>
>>  You seem to have several errors in your basic installation:
>>
>>
>>   > setenv USE_REMOTE 0
>>   > setenv MPI_REMOTE 0
>>
>>   > [arya:01254] filem:rsh: copy(): Error: File type unknown
>>
>>  rsh ???   What did you specify in siteconfig when 
>> configuring the parallel environment ???
>>
>>  shared memory or non-shared memory  ??
>>  ssh  or  rsh  ??(most likely rsh will not work on 
>> most systems)
>>
>>  What kind of system do you have ??
>>
>>  a) Is it ONE computer with many cores (typically some 
>> SGI or IBM-power machines, or a SINGLE Computer
>>   with 2-4 Xeon-quadcore 
>> processors), or
>>  b) a "cluster" (connected via Infiniband) of several 
>> (Xeon multicore) nodes
>>
>>  Only a) is a "shared memory machine" and you can set 
>> USE_REMOTE to 0
>>
>>  Another problem might be your   .machines file:
>>  are your nodes really called "cpu1", ...
>>
>>  This implies more or less that you have a cluster of 
>> single-core machines ???
>>
>>  My guess is that you have a 16 core shared memory 
>> machine ???
>>  In this case, the  .machines file must always contain 
>> the same "correct" machine name
>>  (or maybe "localhost"), but not

[Wien] Error while parallel run

2012-07-27 Thread Peter Blaha 
How should I know the correct name of your computer ???

When you login to the machine, what are you using ??? Most likely, this will be 
the correct name.

If it is a shared memory machine you should use the same name for all
processes.

Am 26.07.2012 19:45, schrieb alpa dashora:
> Dear Prof. Blaha, Prof. Marks and All Wien2k users,
>
> Thank you very much for reply. I have given the more detail of my system as 
> you required:
>
> 1. What kind of system do you have ??
>
>  We have HP ProLiant DL380 G7 (8 servers) with 2 processors each. So we 
> have 16 processors and the total memory is shared by all the processors.
>
> 2. sh ???   What did you specify in siteconfig when configuring the parallel 
> environment ??? shared memory or non-shared memory  ??
>  During the site configuration, I have used shared memory architecture.
>
> 3. *are your nodes really called "cpu1", ...*
> *
> *
> I have used the 'top' command on terminal, it gives the performance of 
> all the processors. It gives the name of each processor as cpu1, cpu2,  
> cpu3, so I
> have taken it as such.
>
> Please suggest me the correct .machines file or any other solution to solve 
> this problem.
>
> With kind regards,
>
> On Thu, Jul 26, 2012 at 2:25 PM, Peter Blaha  > wrote:
>
> You seem to have several errors in your basic installation:
>
>
>  > setenv USE_REMOTE 0
>  > setenv MPI_REMOTE 0
>
>  > [arya:01254] filem:rsh: copy(): Error: File type unknown
>
> rsh ???   What did you specify in siteconfig when configuring the 
> parallel environment ???
>
> shared memory or non-shared memory  ??
> ssh  or  rsh  ??(most likely rsh will not work on most systems)
>
> What kind of system do you have ??
>
> a) Is it ONE computer with many cores (typically some SGI or IBM-power 
> machines, or a SINGLE Computer
>  with 2-4 Xeon-quadcore processors), or
> b) a "cluster" (connected via Infiniband) of several (Xeon multicore) 
> nodes
>
> Only a) is a "shared memory machine" and you can set USE_REMOTE to 0
>
> Another problem might be your   .machines file:
> are your nodes really called "cpu1", ...
>
> This implies more or less that you have a cluster of single-core machines 
> ???
>
> My guess is that you have a 16 core shared memory machine ???
> In this case, the  .machines file must always contain the same "correct" 
> machine name
> (or maybe "localhost"), but not cpu1,2
>
>
> Am 26.07.2012 10 :17, schrieb alpa dashora:
>
> Dear Wien2k Users and Prof. Marks,
>
> Thankyou very much for your reply. I am giving more information.
> Wien2k Version: Wien2k_11.1 on a 8 processor server each has two 
> nodes.
> mkl library: 10.0.1.014
> openmpi: 1.3
> fftw: 2.1.5
>
> My OPTION file is as follows:
>
> current:FOPT:-FR -O3 -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML 
> -traceback -l/opt/openmpi/include
> current:FPOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -traceback
> current:LDFLAGS:-L/root/__WIEN2k_11/SRC_lib 
> -L/opt/intel/cmkl/10.0.1.014/__lib/em64t  
>  -lmkl_em64t
> -lmkl_blacs_openmpi_lp64 -lmkl_solver -lguide -lpthread
> -i-static
> current:DPARALLEL:'-DParallel'
> current:R_LIBS:-L/opt/intel/__cmkl/10.0.1.014/lib/em64t 
>   
> -lmkl_scalapack_lp64
> -lmkl_solver_lp64_sequential -Wl,--start-group -lmkl_intel_lp64
>
> -lmkl_sequential -lmkl_core -lmkl_blacs_openmpi_lp64 -Wl,--end-group 
> -lpthread -lm -L/opt/openmpi/1.3/lib/ -lmpi_f90 -lmpi_f77 -lmpi -lopen-rte 
> -lopen-pal -ldl
> -Wl,--export-dynamic -lnsl -lutil -limf -L/opt/fftw-2.1.5/lib/lib/ 
> -lfftw_mpi -lrfftw_mpi -lfftw -lrfftw
> current:RP_LIBS:-L/opt/intel/__cmkl/10.0.1.014/lib/em64t 
>   
> -lmkl_scalapack_lp64
> -lmkl_solver_lp64_sequential -Wl,--start-group -lmkl_intel_lp64
>
> -lmkl_sequential -lmkl_core -lmkl_blacs_openmpi_lp64 -Wl,--end-group 
> -lpthread -lm -L/opt/openmpi/1.3/lib/ -lmpi_f90 -lmpi_f77 -lmpi -lopen-rte 
> -lopen-pal -ldl
> -Wl,--export-dynamic -lnsl -lutil -limf -L/opt/fftw-2.1.5/lib/lib/ 
> -lfftw_mpi -lrfftw_mpi -lfftw -lrfftw
> current:MPIRUN:/opt/openmpi/1.__3/bin/mpirun -v -n _NP_ _EXEC_
>
> My parallel_option file is as follows:
>
> setenv USE_REMOTE 0
> setenv MPI_REMOTE 0
> setenv WIEN_GRANULARITY 1
> setenv WIEN_MPIRUN "/opt/openmpi/1.3/bin/mpirun -v -n _NP_ 
> -machinefile _HOSTS_ _EXEC_"
>
> On the compilation no error message was received and all the 
> executable files are generated. I have edited parallel_option file, so now 
> the error message is changed
> and it is as
>

[Wien] Error while parallel run

2012-07-26 Thread alpa dashora 
Dear Prof. Blaha, Prof. Marks and All Wien2k users,

Thank you very much for reply. I have given the more detail of my system as
you required:

1. What kind of system do you have ??

We have HP ProLiant DL380 G7 (8 servers) with 2 processors each. So we
have 16 processors and the total memory is shared by all the processors.

2. sh ???   What did you specify in siteconfig when configuring the
parallel environment ??? shared memory or non-shared memory  ??

During the site configuration, I have used shared memory architecture.

3. *are your nodes really called "cpu1", ...*
*
*
   I have used the 'top' command on terminal, it gives the performance of
all the processors. It gives the name of each processor as cpu1, cpu2,
 cpu3, so I have taken it as such.

Please suggest me the correct .machines file or any other solution to solve
this problem.

With kind regards,

On Thu, Jul 26, 2012 at 2:25 PM, Peter Blaha
wrote:

> You seem to have several errors in your basic installation:
>
>
> > setenv USE_REMOTE 0
> > setenv MPI_REMOTE 0
>
> > [arya:01254] filem:rsh: copy(): Error: File type unknown
>
> rsh ???   What did you specify in siteconfig when configuring the parallel
> environment ???
>
> shared memory or non-shared memory  ??
> ssh  or  rsh  ??(most likely rsh will not work on most systems)
>
> What kind of system do you have ??
>
> a) Is it ONE computer with many cores (typically some SGI or IBM-power
> machines, or a SINGLE Computer
> with 2-4 Xeon-quadcore processors), or
> b) a "cluster" (connected via Infiniband) of several (Xeon multicore) nodes
>
> Only a) is a "shared memory machine" and you can set USE_REMOTE to 0
>
> Another problem might be your   .machines file:
> are your nodes really called "cpu1", ...
>
> This implies more or less that you have a cluster of single-core machines
> ???
>
> My guess is that you have a 16 core shared memory machine ???
> In this case, the  .machines file must always contain the same "correct"
> machine name
> (or maybe "localhost"), but not cpu1,2
>
>
> Am 26.07.2012 10:17, schrieb alpa dashora:
>
>> Dear Wien2k Users and Prof. Marks,
>>
>> Thankyou very much for your reply. I am giving more information.
>> Wien2k Version: Wien2k_11.1 on a 8 processor server each has two nodes.
>> mkl library: 10.0.1.014
>> openmpi: 1.3
>> fftw: 2.1.5
>>
>> My OPTION file is as follows:
>>
>> current:FOPT:-FR -O3 -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML
>> -traceback -l/opt/openmpi/include
>> current:FPOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -traceback
>> current:LDFLAGS:-L/root/**WIEN2k_11/SRC_lib -L/opt/intel/cmkl/10.0.1.014/
>> **lib/em64t  
>> -lmkl_em64t -lmkl_blacs_openmpi_lp64 -lmkl_solver -lguide -lpthread
>> -i-static
>> current:DPARALLEL:'-DParallel'
>> current:R_LIBS:-L/opt/intel/**cmkl/10.0.1.014/lib/em64t <
>> http://10.0.1.014/lib/em64t> -lmkl_scalapack_lp64
>> -lmkl_solver_lp64_sequential -Wl,--start-group -lmkl_intel_lp64
>>
>> -lmkl_sequential -lmkl_core -lmkl_blacs_openmpi_lp64 -Wl,--end-group
>> -lpthread -lm -L/opt/openmpi/1.3/lib/ -lmpi_f90 -lmpi_f77 -lmpi -lopen-rte
>> -lopen-pal -ldl
>> -Wl,--export-dynamic -lnsl -lutil -limf -L/opt/fftw-2.1.5/lib/lib/
>> -lfftw_mpi -lrfftw_mpi -lfftw -lrfftw
>> current:RP_LIBS:-L/opt/intel/**cmkl/10.0.1.014/lib/em64t <
>> http://10.0.1.014/lib/em64t> -lmkl_scalapack_lp64
>> -lmkl_solver_lp64_sequential -Wl,--start-group -lmkl_intel_lp64
>>
>> -lmkl_sequential -lmkl_core -lmkl_blacs_openmpi_lp64 -Wl,--end-group
>> -lpthread -lm -L/opt/openmpi/1.3/lib/ -lmpi_f90 -lmpi_f77 -lmpi -lopen-rte
>> -lopen-pal -ldl
>> -Wl,--export-dynamic -lnsl -lutil -limf -L/opt/fftw-2.1.5/lib/lib/
>> -lfftw_mpi -lrfftw_mpi -lfftw -lrfftw
>> current:MPIRUN:/opt/openmpi/1.**3/bin/mpirun -v -n _NP_ _EXEC_
>>
>> My parallel_option file is as follows:
>>
>> setenv USE_REMOTE 0
>> setenv MPI_REMOTE 0
>> setenv WIEN_GRANULARITY 1
>> setenv WIEN_MPIRUN "/opt/openmpi/1.3/bin/mpirun -v -n _NP_ -machinefile
>> _HOSTS_ _EXEC_"
>>
>> On the compilation no error message was received and all the executable
>> files are generated. I have edited parallel_option file, so now the error
>> message is changed and it is as
>> follows:
>>
>> [arya:01254] filem:rsh: copy(): Error: File type unknown
>> ssh: cpu1: Name or service not known
>>
>> --**--**
>> --
>> A daemon (pid 9385) died unexpectedly with status 255 while attempting
>> to launch so we are aborting.
>>
>> There may be more information reported by the environment (see above).
>>
>> This may be because the daemon was unable to find all the needed shared
>> libraries on the remote node. You may set your LD_LIBRARY_PATH to have the
>> location of the shared libraries on the remote nodes and this will
>> automatically be forwarded to the remote nodes.
>> --**--**
>> --

[Wien] Error while parallel run

2012-07-26 Thread alpa dashora 
Dear Wien2k Users and Prof. Marks,

Thankyou very much for your reply. I am giving more information.
Wien2k Version: Wien2k_11.1 on a 8 processor server each has two nodes.
mkl library: 10.0.1.014
openmpi: 1.3
fftw: 2.1.5

My OPTION file is as follows:

current:FOPT:-FR -O3 -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML
-traceback -l/opt/openmpi/include
current:FPOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -traceback
current:LDFLAGS:-L/root/WIEN2k_11/SRC_lib -L/opt/intel/cmkl/
10.0.1.014/lib/em64t -lmkl_em64t -lmkl_blacs_openmpi_lp64 -lmkl_solver
-lguide -lpthread -i-static
current:DPARALLEL:'-DParallel'
current:R_LIBS:-L/opt/intel/cmkl/10.0.1.014/lib/em64t -lmkl_scalapack_lp64
-lmkl_solver_lp64_sequential -Wl,--start-group -lmkl_intel_lp64
-lmkl_sequential -lmkl_core -lmkl_blacs_openmpi_lp64 -Wl,--end-group
-lpthread -lm -L/opt/openmpi/1.3/lib/ -lmpi_f90 -lmpi_f77 -lmpi -lopen-rte
-lopen-pal -ldl -Wl,--export-dynamic -lnsl -lutil -limf
-L/opt/fftw-2.1.5/lib/lib/ -lfftw_mpi -lrfftw_mpi -lfftw -lrfftw
current:RP_LIBS:-L/opt/intel/cmkl/10.0.1.014/lib/em64t -lmkl_scalapack_lp64
-lmkl_solver_lp64_sequential -Wl,--start-group -lmkl_intel_lp64
-lmkl_sequential -lmkl_core -lmkl_blacs_openmpi_lp64 -Wl,--end-group
-lpthread -lm -L/opt/openmpi/1.3/lib/ -lmpi_f90 -lmpi_f77 -lmpi -lopen-rte
-lopen-pal -ldl -Wl,--export-dynamic -lnsl -lutil -limf
-L/opt/fftw-2.1.5/lib/lib/ -lfftw_mpi -lrfftw_mpi -lfftw -lrfftw
current:MPIRUN:/opt/openmpi/1.3/bin/mpirun -v -n _NP_ _EXEC_
 My parallel_option file is as follows:

setenv USE_REMOTE 0
setenv MPI_REMOTE 0
setenv WIEN_GRANULARITY 1
setenv WIEN_MPIRUN "/opt/openmpi/1.3/bin/mpirun -v -n _NP_ -machinefile
_HOSTS_ _EXEC_"
 On the compilation no error message was received and all the executable
files are generated. I have edited parallel_option file, so now the error
message is changed and it is as follows:

[arya:01254] filem:rsh: copy(): Error: File type unknown
ssh: cpu1: Name or service not known

--
A daemon (pid 9385) died unexpectedly with status 255 while attempting
to launch so we are aborting.

There may be more information reported by the environment (see above).

This may be because the daemon was unable to find all the needed shared
libraries on the remote node. You may set your LD_LIBRARY_PATH to have the
location of the shared libraries on the remote nodes and this will
automatically be forwarded to the remote nodes.
--
--
mpirun noticed that the job aborted, but has no info as to the process
that caused that situation.
--
ssh: cpu2: Name or service not known

ssh: cpu3: Name or service not known

ssh: cpu4: Name or service not known

mpirun: clean termination accomplished

LAPW1 - Error
LAPW1 - Error
LAPW1 - Error
LAPW1 - Error
LAPW1 - Error
LAPW1 - Error
LAPW1 - Error
 I have used the following .machines file for 16 k-points:

granularity:1
1:cpu1
1:cpu2
1:cpu3
1:cpu4
1:cpu5
1:cpu6
1:cpu7
1:cpu8
1:cpu9
1:cpu10
1:cpu11
1:cpu12
1:cpu13
1:cpu14
1:cpu15
1:cpu16
extrafine:1
lapw0: cpu1:1 cpu2:1 cpu3:1 cpu4:1
 Please any one suggest me the solution of this problem.

With kind regards,


On Mon, Jul 23, 2012 at 4:50 PM, Laurence Marks wrote:

> You probably have an incorrect MPIRUN environmental parameter. You have
> not provided enough information, and need to do a bit more analysis
> yourself.
>
> ---
> Professor Laurence Marks
> Department of Materials Science and Engineering
> Northwestern University
> www.numis.northwestern.edu 1-847-491-3996
> "Research is to see what everybody else has seen, and to think what nobody
> else has thought"
> Albert Szent-Gyorgi
>  On Jul 23, 2012 6:17 AM, "alpa dashora"  wrote:
>
>>  Dear Wien2k Users,
>>
>> I recently installed Wien2k with openmpi on 16 processor server.
>> Installation was completed without any compilation error. While running the
>> run_lapw -p command, I received the following error:
>>
>> --
>>
>> mpirun was unable to launch the specified application as it could not
>> find an executable:
>>
>> Executable:-4
>> Node: arya
>>
>> while attempting to start process rank 0.
>>
>> ---
>>
>> Kindly suggest me the solution.
>> mpirun is available in /opt/openmpi/1.3/bin
>>
>> Thank you in advance.
>>
>> Regards,
>>
>> --
>> Dr. Alpa Dashora
>>
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>


-- 
Alpa Dashora
-- next part --
An HTML

[Wien] Error while parallel run

2012-07-26 Thread Peter Blaha 
You seem to have several errors in your basic installation:

 > setenv USE_REMOTE 0
 > setenv MPI_REMOTE 0

 > [arya:01254] filem:rsh: copy(): Error: File type unknown

rsh ???   What did you specify in siteconfig when configuring the parallel 
environment ???

shared memory or non-shared memory  ??
ssh  or  rsh  ??(most likely rsh will not work on most systems)

What kind of system do you have ??

a) Is it ONE computer with many cores (typically some SGI or IBM-power 
machines, or a SINGLE Computer
 with 2-4 Xeon-quadcore processors), or
b) a "cluster" (connected via Infiniband) of several (Xeon multicore) nodes

Only a) is a "shared memory machine" and you can set USE_REMOTE to 0

Another problem might be your   .machines file:
are your nodes really called "cpu1", ...

This implies more or less that you have a cluster of single-core machines ???

My guess is that you have a 16 core shared memory machine ???
In this case, the  .machines file must always contain the same "correct" 
machine name
(or maybe "localhost"), but not cpu1,2


Am 26.07.2012 10:17, schrieb alpa dashora:
> Dear Wien2k Users and Prof. Marks,
>
> Thankyou very much for your reply. I am giving more information.
> Wien2k Version: Wien2k_11.1 on a 8 processor server each has two nodes.
> mkl library: 10.0.1.014
> openmpi: 1.3
> fftw: 2.1.5
>
> My OPTION file is as follows:
>
> current:FOPT:-FR -O3 -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback 
> -l/opt/openmpi/include
> current:FPOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -traceback
> current:LDFLAGS:-L/root/WIEN2k_11/SRC_lib 
> -L/opt/intel/cmkl/10.0.1.014/lib/em64t  
> -lmkl_em64t -lmkl_blacs_openmpi_lp64 -lmkl_solver -lguide -lpthread
> -i-static
> current:DPARALLEL:'-DParallel'
> current:R_LIBS:-L/opt/intel/cmkl/10.0.1.014/lib/em64t 
>  -lmkl_scalapack_lp64 
> -lmkl_solver_lp64_sequential -Wl,--start-group -lmkl_intel_lp64
> -lmkl_sequential -lmkl_core -lmkl_blacs_openmpi_lp64 -Wl,--end-group 
> -lpthread -lm -L/opt/openmpi/1.3/lib/ -lmpi_f90 -lmpi_f77 -lmpi -lopen-rte 
> -lopen-pal -ldl
> -Wl,--export-dynamic -lnsl -lutil -limf -L/opt/fftw-2.1.5/lib/lib/ -lfftw_mpi 
> -lrfftw_mpi -lfftw -lrfftw
> current:RP_LIBS:-L/opt/intel/cmkl/10.0.1.014/lib/em64t 
>  -lmkl_scalapack_lp64 
> -lmkl_solver_lp64_sequential -Wl,--start-group -lmkl_intel_lp64
> -lmkl_sequential -lmkl_core -lmkl_blacs_openmpi_lp64 -Wl,--end-group 
> -lpthread -lm -L/opt/openmpi/1.3/lib/ -lmpi_f90 -lmpi_f77 -lmpi -lopen-rte 
> -lopen-pal -ldl
> -Wl,--export-dynamic -lnsl -lutil -limf -L/opt/fftw-2.1.5/lib/lib/ -lfftw_mpi 
> -lrfftw_mpi -lfftw -lrfftw
> current:MPIRUN:/opt/openmpi/1.3/bin/mpirun -v -n _NP_ _EXEC_
>
> My parallel_option file is as follows:
>
> setenv USE_REMOTE 0
> setenv MPI_REMOTE 0
> setenv WIEN_GRANULARITY 1
> setenv WIEN_MPIRUN "/opt/openmpi/1.3/bin/mpirun -v -n _NP_ -machinefile 
> _HOSTS_ _EXEC_"
>
> On the compilation no error message was received and all the executable files 
> are generated. I have edited parallel_option file, so now the error message 
> is changed and it is as
> follows:
>
> [arya:01254] filem:rsh: copy(): Error: File type unknown
> ssh: cpu1: Name or service not known
>
> --
> A daemon (pid 9385) died unexpectedly with status 255 while attempting
> to launch so we are aborting.
>
> There may be more information reported by the environment (see above).
>
> This may be because the daemon was unable to find all the needed shared
> libraries on the remote node. You may set your LD_LIBRARY_PATH to have the
> location of the shared libraries on the remote nodes and this will
> automatically be forwarded to the remote nodes.
> --
> --
> mpirun noticed that the job aborted, but has no info as to the process
> that caused that situation.
> --
> ssh: cpu2: Name or service not known
>
> ssh: cpu3: Name or service not known
>
> ssh: cpu4: Name or service not known
>
> mpirun: clean termination accomplished
>
> LAPW1 - Error
> LAPW1 - Error
> LAPW1 - Error
> LAPW1 - Error
> LAPW1 - Error
> LAPW1 - Error
> LAPW1 - Error
>
> I have used the following .machines file for 16 k-points:
>
> granularity:1
> 1:cpu1
> 1:cpu2
> 1:cpu3
> 1:cpu4
> 1:cpu5
> 1:cpu6
> 1:cpu7
> 1:cpu8
> 1:cpu9
> 1:cpu10
> 1:cpu11
> 1:cpu12
> 1:cpu13
> 1:cpu14
> 1:cpu15
> 1:cpu16
> extrafine:1
> lapw0: cpu1:1 cpu2:1 cpu3:1 cpu4:1
>
> Please any one suggest me the solution of this problem.
>
> With kind regards,
>
>
> On Mon, Jul 23, 2012 at 4:50 PM, Laurence Marks  > wrote:
>
> You probably have an incorrect MPIRUN environmental parameter. You have 
> not provided enough

[Wien] Error while parallel run

2012-07-26 Thread Laurence Marks 
I think you may have misunderstood how Wien2k works in parallel. It uses IP
addresses or names, and I suspect that with your cpu1 you are trying to
send to the 1st core but I may be wrong. Is there a physical machine called
cpu1? Can you, from a terminal, do "ssh cpu1"?

---
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu 1-847-491-3996
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
 On Jul 26, 2012 3:18 AM, "alpa dashora"  wrote:

>  Dear Wien2k Users and Prof. Marks,
>
> Thankyou very much for your reply. I am giving more information.
> Wien2k Version: Wien2k_11.1 on a 8 processor server each has two nodes.
> mkl library: 10.0.1.014
> openmpi: 1.3
> fftw: 2.1.5
>
> My OPTION file is as follows:
>
> current:FOPT:-FR -O3 -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML
> -traceback -l/opt/openmpi/include
> current:FPOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -traceback
> current:LDFLAGS:-L/root/WIEN2k_11/SRC_lib -L/opt/intel/cmkl/
> 10.0.1.014/lib/em64t -lmkl_em64t -lmkl_blacs_openmpi_lp64 -lmkl_solver
> -lguide -lpthread -i-static
> current:DPARALLEL:'-DParallel'
> current:R_LIBS:-L/opt/intel/cmkl/10.0.1.014/lib/em64t-lmkl_scalapack_lp64 
> -lmkl_solver_lp64_sequential -Wl,--start-group
> -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lmkl_blacs_openmpi_lp64
> -Wl,--end-group -lpthread -lm -L/opt/openmpi/1.3/lib/ -lmpi_f90 -lmpi_f77
> -lmpi -lopen-rte -lopen-pal -ldl -Wl,--export-dynamic -lnsl -lutil -limf
> -L/opt/fftw-2.1.5/lib/lib/ -lfftw_mpi -lrfftw_mpi -lfftw -lrfftw
> current:RP_LIBS:-L/opt/intel/cmkl/10.0.1.014/lib/em64t-lmkl_scalapack_lp64 
> -lmkl_solver_lp64_sequential -Wl,--start-group
> -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lmkl_blacs_openmpi_lp64
> -Wl,--end-group -lpthread -lm -L/opt/openmpi/1.3/lib/ -lmpi_f90 -lmpi_f77
> -lmpi -lopen-rte -lopen-pal -ldl -Wl,--export-dynamic -lnsl -lutil -limf
> -L/opt/fftw-2.1.5/lib/lib/ -lfftw_mpi -lrfftw_mpi -lfftw -lrfftw
> current:MPIRUN:/opt/openmpi/1.3/bin/mpirun -v -n _NP_ _EXEC_
>  My parallel_option file is as follows:
>
> setenv USE_REMOTE 0
> setenv MPI_REMOTE 0
> setenv WIEN_GRANULARITY 1
> setenv WIEN_MPIRUN "/opt/openmpi/1.3/bin/mpirun -v -n _NP_ -machinefile
> _HOSTS_ _EXEC_"
>  On the compilation no error message was received and all the executable
> files are generated. I have edited parallel_option file, so now the error
> message is changed and it is as follows:
>
> [arya:01254] filem:rsh: copy(): Error: File type unknown
> ssh: cpu1: Name or service not known
>
> --
> A daemon (pid 9385) died unexpectedly with status 255 while attempting
> to launch so we are aborting.
>
> There may be more information reported by the environment (see above).
>
> This may be because the daemon was unable to find all the needed shared
> libraries on the remote node. You may set your LD_LIBRARY_PATH to have the
> location of the shared libraries on the remote nodes and this will
> automatically be forwarded to the remote nodes.
> --
> --
> mpirun noticed that the job aborted, but has no info as to the process
> that caused that situation.
> --
> ssh: cpu2: Name or service not known
>
> ssh: cpu3: Name or service not known
>
> ssh: cpu4: Name or service not known
>
> mpirun: clean termination accomplished
>
> LAPW1 - Error
> LAPW1 - Error
> LAPW1 - Error
> LAPW1 - Error
> LAPW1 - Error
> LAPW1 - Error
> LAPW1 - Error
>  I have used the following .machines file for 16 k-points:
>
> granularity:1
> 1:cpu1
> 1:cpu2
> 1:cpu3
> 1:cpu4
> 1:cpu5
> 1:cpu6
> 1:cpu7
> 1:cpu8
> 1:cpu9
> 1:cpu10
> 1:cpu11
> 1:cpu12
> 1:cpu13
> 1:cpu14
> 1:cpu15
> 1:cpu16
> extrafine:1
> lapw0: cpu1:1 cpu2:1 cpu3:1 cpu4:1
>  Please any one suggest me the solution of this problem.
>
> With kind regards,
>
>
> On Mon, Jul 23, 2012 at 4:50 PM, Laurence Marks  northwestern.edu>wrote:
>
>> You probably have an incorrect MPIRUN environmental parameter. You have
>> not provided enough information, and need to do a bit more analysis
>> yourself.
>>
>> ---
>> Professor Laurence Marks
>> Department of Materials Science and Engineering
>> Northwestern University
>> www.numis.northwestern.edu 1-847-491-3996
>> "Research is to see what everybody else has seen, and to think what
>> nobody else has thought"
>> Albert Szent-Gyorgi
>>   On Jul 23, 2012 6:17 AM, "alpa dashora"  wrote:
>>
>>> Dear Wien2k Users,
>>>
>>> I recently installed Wien2k with openmpi on 16 processor server.
>>> Installation was completed without any compilation error. While running the
>>> run_lapw -p command, I received the following error:
>>>
>>> --

[Wien] Error while parallel run

2012-07-23 Thread alpa dashora 
Dear Wien2k Users,

I recently installed Wien2k with openmpi on 16 processor server.
Installation was completed without any compilation error. While running the
run_lapw -p command, I received the following error:
--

mpirun was unable to launch the specified application as it could not find
an executable:

Executable:-4
Node: arya

while attempting to start process rank 0.
---

Kindly suggest me the solution.
mpirun is available in /opt/openmpi/1.3/bin

Thank you in advance.

Regards,

-- 
Dr. Alpa Dashora
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[Wien] Error while parallel run

2012-07-23 Thread Laurence Marks 
You probably have an incorrect MPIRUN environmental parameter. You have not
provided enough information, and need to do a bit more analysis yourself.

---
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu 1-847-491-3996
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
 On Jul 23, 2012 6:17 AM, "alpa dashora"  wrote:

>  Dear Wien2k Users,
>
> I recently installed Wien2k with openmpi on 16 processor server.
> Installation was completed without any compilation error. While running the
> run_lapw -p command, I received the following error:
>
> --
>
> mpirun was unable to launch the specified application as it could not find
> an executable:
>
> Executable:-4
> Node: arya
>
> while attempting to start process rank 0.
>
> ---
>
> Kindly suggest me the solution.
> mpirun is available in /opt/openmpi/1.3/bin
>
> Thank you in advance.
>
> Regards,
>
> --
> Dr. Alpa Dashora
>
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