Re: [Wien] Intel(R) Xeon Phi™ coprocessor

2013-09-12 Thread Peter Blaha

This depends a lot on what you want to do and how much money you have.

The single-core speed of a fast I7 is at least as good (or faster) than 
most Xeons, and they are MUCH cheaper. So for all systems up to 64-100 
atoms/cell, where you need several k-points, a small cluster of I7 cpus
/4 cores, or more expensive 6 core) (with GB-network and a common NFS 
file system) is for sure the fastest platform and in particular has by 
FAR the best price/performance ratio (One powerful I7 computer may cost 
about 1000 Euro). For bigger clusters, a drawback can be the large 
space to put all PCs on a big shelf ), but if you have less than 
1 Euros, this is probably the best choice.


However, Xeons can be coupled (2-4 Xeons) to a single multicore 
computer (eg. 16 cores), which may work with mpi and can be used to 
handle systems up to 200-300 atoms. They also can be bought in small 
boxes and may fit in a single 19 inch cabinet. But of course such 
systems are much more expensive. From what I said above it should be 
clear, that it is completely useless to buy a single 4 core Xeon computer.


The next step would be to buy an Infiniband switch+cards and couple your 
PCs with this fast network to a powerful multinode mpi-cluster. Since 
the switch/cards are fairly expensive, on usually takes here Xeons as 
platform. However, you need to know how to install/configure the 
software properly. I've seen such clusters even in computing centers, 
which were completely useless, because the network/mpi was instable and 
jobs would crash randomly every couple of hours .


Our strategy:
i) We have a GB-networked cluster with Intel I7 computers (which we 
maintain our-self and this cluster includes also all the user- 
workstations) and do all the calculations for systems up to 64 
atoms/cell on these systems.
2) For bigger systems we go to our University computer-center and run 
there with a PBS queuing system. This has the advantage that we do not 
need to care about the installation of the infiniband network nor the 
mpi-infrastructure (but we use always intel-mpi together with ifort/mkl).


On 09/11/2013 06:31 PM, Luis Ogando wrote:

Dear Prof. Blaha,

Just for curiosity, what processor did you buy ?
Is the Xeon family better than the i7 one for WIEN2k calculations ?
All the best,
Luis


2013/9/11 Peter Blaha pbl...@theochem.tuwien.ac.at
mailto:pbl...@theochem.tuwien.ac.at

I don't know what latest means. We use the latest one installed on
our supercomputers (4.1.1.036)

I have not seen any significant change with mpi in the last years.

PS: I just got info that we have now a new ifort available for
download ...


On 09/11/2013 05:00 PM, Laurence Marks wrote:

Thanks.

One thing I will add/ask concerning the parallelization, the latest
impi seems to be substantially better -- have you tried it? I
have not
just noticed this with Wien2k, but I am told that others have seen
improvements in other codes.

On Wed, Sep 11, 2013 at 9:42 AM, Peter Blaha
pbl...@theochem.tuwien.ac.at
mailto:pbl...@theochem.tuwien.ac.at wrote:

Before buying a couple of new computers, I was asking myself
the same
question and discussed this with some people of our
computing departments.

The conclusions:
a) potentially very good, but in practice very questionable,
because for
most application you cannot get out the real speed (10 times
faster than
an Intel I7). This is true, even for many lapack/mkl
subroutines where
it should work better.
They told me to wait, until the mkl becomes better
(hopefully). I'm
not too optimistic, when you see how badly the
mkl-parallelization of
multicore machines is working (2 cores is very good, but 4
or more is
already very bad).

b) The nature of our problem (big eigenvalue problem): A fast
processor is useful only for large problems -- large memory.
You can buy Phi coprocessors now with quite some large
memory, but then
they are terrible expensive (and 5 normal PCs are faster
and cheaper)

c) the hardware design has a VERY slow communication between
main-memory
and Phi-memory. This makes also parallelization over several
PHI-nodes
via mpi not really possible (if you need any significant
data transfer,
like for an eigenvalue problem).

Thus I did not buy it.

However, if anybody has access and time to try out WIEN2k on
PHis, I'd
would be very interested in getting feedback. (Maybe these
computer-people were not good enough )

   

Re: [Wien] Intel(R) Xeon Phi™ coprocessor

2013-09-12 Thread Luis Ogando
Dear Prof. Blaha,

   Thank you very much for the explanations. They will be very useful !!
   All the best,
Luis


2013/9/12 Peter Blaha pbl...@theochem.tuwien.ac.at

 This depends a lot on what you want to do and how much money you have.

 The single-core speed of a fast I7 is at least as good (or faster) than
 most Xeons, and they are MUCH cheaper. So for all systems up to 64-100
 atoms/cell, where you need several k-points, a small cluster of I7 cpus
 /4 cores, or more expensive 6 core) (with GB-network and a common NFS file
 system) is for sure the fastest platform and in particular has by FAR the
 best price/performance ratio (One powerful I7 computer may cost about 1000
 Euro). For bigger clusters, a drawback can be the large space to put all
 PCs on a big shelf ), but if you have less than 1 Euros, this is
 probably the best choice.

 However, Xeons can be coupled (2-4 Xeons) to a single multicore computer
 (eg. 16 cores), which may work with mpi and can be used to handle systems
 up to 200-300 atoms. They also can be bought in small boxes and may fit in
 a single 19 inch cabinet. But of course such systems are much more
 expensive. From what I said above it should be clear, that it is completely
 useless to buy a single 4 core Xeon computer.

 The next step would be to buy an Infiniband switch+cards and couple your
 PCs with this fast network to a powerful multinode mpi-cluster. Since the
 switch/cards are fairly expensive, on usually takes here Xeons as platform.
 However, you need to know how to install/configure the software properly.
 I've seen such clusters even in computing centers, which were completely
 useless, because the network/mpi was instable and jobs would crash randomly
 every couple of hours .

 Our strategy:
 i) We have a GB-networked cluster with Intel I7 computers (which we
 maintain our-self and this cluster includes also all the user-
 workstations) and do all the calculations for systems up to 64 atoms/cell
 on these systems.
 2) For bigger systems we go to our University computer-center and run
 there with a PBS queuing system. This has the advantage that we do not need
 to care about the installation of the infiniband network nor the
 mpi-infrastructure (but we use always intel-mpi together with ifort/mkl).


 On 09/11/2013 06:31 PM, Luis Ogando wrote:

 Dear Prof. Blaha,

 Just for curiosity, what processor did you buy ?
 Is the Xeon family better than the i7 one for WIEN2k calculations ?
 All the best,
 Luis


 2013/9/11 Peter Blaha pbl...@theochem.tuwien.ac.at
 mailto:pblaha@theochem.**tuwien.ac.at pbl...@theochem.tuwien.ac.at


 I don't know what latest means. We use the latest one installed on
 our supercomputers (4.1.1.036)

 I have not seen any significant change with mpi in the last years.

 PS: I just got info that we have now a new ifort available for
 download ...


 On 09/11/2013 05:00 PM, Laurence Marks wrote:

 Thanks.

 One thing I will add/ask concerning the parallelization, the
 latest
 impi seems to be substantially better -- have you tried it? I
 have not
 just noticed this with Wien2k, but I am told that others have seen
 improvements in other codes.

 On Wed, Sep 11, 2013 at 9:42 AM, Peter Blaha
 pbl...@theochem.tuwien.ac.at
 
 mailto:pblaha@theochem.**tuwien.ac.atpbl...@theochem.tuwien.ac.at
 wrote:

 Before buying a couple of new computers, I was asking myself
 the same
 question and discussed this with some people of our
 computing departments.

 The conclusions:
 a) potentially very good, but in practice very questionable,
 because for
 most application you cannot get out the real speed (10 times
 faster than
 an Intel I7). This is true, even for many lapack/mkl
 subroutines where
 it should work better.
 They told me to wait, until the mkl becomes better
 (hopefully). I'm
 not too optimistic, when you see how badly the
 mkl-parallelization of
 multicore machines is working (2 cores is very good, but 4
 or more is
 already very bad).

 b) The nature of our problem (big eigenvalue problem): A fast
 processor is useful only for large problems -- large memory.
 You can buy Phi coprocessors now with quite some large
 memory, but then
 they are terrible expensive (and 5 normal PCs are faster
 and cheaper)

 c) the hardware design has a VERY slow communication between
 main-memory
 and Phi-memory. This makes also parallelization over several
 PHI-nodes
 via mpi not really possible (if you need any significant
 data 

Re: [Wien] Intel(R) Xeon Phi™ coprocessor

2013-09-12 Thread Michael Sluydts
While I'm not sure how easily normal desktop benchmarks transfer to 
parallel processing through wien2k I usually look at the following 
benchmarks when comparing CPUs (and prices):


http://cpubenchmark.net/high_end_cpus.html


Best regards,

Michael Sluydts

Op 12/09/2013 15:43, Luis Ogando schreef:

Dear Prof. Blaha,

   Thank you very much for the explanations. They will be very useful !!
   All the best,
Luis


2013/9/12 Peter Blaha pbl...@theochem.tuwien.ac.at 
mailto:pbl...@theochem.tuwien.ac.at


This depends a lot on what you want to do and how much money you have.

The single-core speed of a fast I7 is at least as good (or faster)
than most Xeons, and they are MUCH cheaper. So for all systems up
to 64-100 atoms/cell, where you need several k-points, a small
cluster of I7 cpus
/4 cores, or more expensive 6 core) (with GB-network and a common
NFS file system) is for sure the fastest platform and in
particular has by FAR the best price/performance ratio (One
powerful I7 computer may cost about 1000 Euro). For bigger
clusters, a drawback can be the large space to put all PCs on a
big shelf ), but if you have less than 1 Euros, this is
probably the best choice.

However, Xeons can be coupled (2-4 Xeons) to a single multicore
computer (eg. 16 cores), which may work with mpi and can be used
to handle systems up to 200-300 atoms. They also can be bought in
small boxes and may fit in a single 19 inch cabinet. But of course
such systems are much more expensive. From what I said above it
should be clear, that it is completely useless to buy a single 4
core Xeon computer.

The next step would be to buy an Infiniband switch+cards and
couple your PCs with this fast network to a powerful multinode
mpi-cluster. Since the switch/cards are fairly expensive, on
usually takes here Xeons as platform. However, you need to know
how to install/configure the software properly. I've seen such
clusters even in computing centers, which were completely useless,
because the network/mpi was instable and jobs would crash randomly
every couple of hours .

Our strategy:
i) We have a GB-networked cluster with Intel I7 computers (which
we maintain our-self and this cluster includes also all the user-
workstations) and do all the calculations for systems up to 64
atoms/cell on these systems.
2) For bigger systems we go to our University computer-center and
run there with a PBS queuing system. This has the advantage that
we do not need to care about the installation of the infiniband
network nor the mpi-infrastructure (but we use always intel-mpi
together with ifort/mkl).


On 09/11/2013 06:31 PM, Luis Ogando wrote:

Dear Prof. Blaha,

Just for curiosity, what processor did you buy ?
Is the Xeon family better than the i7 one for WIEN2k
calculations ?
All the best,
Luis


2013/9/11 Peter Blaha pbl...@theochem.tuwien.ac.at
mailto:pbl...@theochem.tuwien.ac.at
mailto:pbl...@theochem.tuwien.ac.at
mailto:pbl...@theochem.tuwien.ac.at


I don't know what latest means. We use the latest one
installed on
our supercomputers (4.1.1.036)

I have not seen any significant change with mpi in the
last years.

PS: I just got info that we have now a new ifort available for
download ...


On 09/11/2013 05:00 PM, Laurence Marks wrote:

Thanks.

One thing I will add/ask concerning the
parallelization, the latest
impi seems to be substantially better -- have you
tried it? I
have not
just noticed this with Wien2k, but I am told that
others have seen
improvements in other codes.

On Wed, Sep 11, 2013 at 9:42 AM, Peter Blaha
pbl...@theochem.tuwien.ac.at
mailto:pbl...@theochem.tuwien.ac.at
mailto:pbl...@theochem.tuwien.ac.at
mailto:pbl...@theochem.tuwien.ac.at wrote:

Before buying a couple of new computers, I was
asking myself
the same
question and discussed this with some people of our
computing departments.

The conclusions:
a) potentially very good, but in practice very
questionable,
because for
most application you cannot get out the real speed
(10 times
faster than
an Intel I7). This is true, even for many lapack/mkl
subroutines where
it should work better.
They told me to wait, until the mkl becomes better
   

[Wien] L -4

2013-09-12 Thread John Rundgren
Dear WIEN2k team,
In case.clmsum and case.vcoul one finds designations like
   CLM(R) FOR L  4   M= 4
   CLM(R) FOR L -4   M= 4
Does the second line mean
   CLM(R) FOR L  4   M= -4 ?
John Rundgren / KTH


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http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
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http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html


Re: [Wien] Intel(R) Xeon Phi™ coprocessor

2013-09-12 Thread Luis Ogando
   Thank you, Michael ! This will be useful too !
   Nevertheless, we can not forget that, sometime ago, Prof.
Blahacommented that the Cache Memory is more important than the
clock for
WIEN2K (discarding extreme cases, of course).
   All the best,
   Luis


2013/9/12 Michael Sluydts michael.sluy...@ugent.be

  While I'm not sure how easily normal desktop benchmarks transfer to
 parallel processing through wien2k I usually look at the following
 benchmarks when comparing CPUs (and prices):

 http://cpubenchmark.net/high_end_cpus.html


 Best regards,

 Michael Sluydts

 Op 12/09/2013 15:43, Luis Ogando schreef:

 Dear Prof. Blaha,

 Thank you very much for the explanations. They will be very useful !!
All the best,
 Luis


 2013/9/12 Peter Blaha pbl...@theochem.tuwien.ac.at

 This depends a lot on what you want to do and how much money you have.

 The single-core speed of a fast I7 is at least as good (or faster) than
 most Xeons, and they are MUCH cheaper. So for all systems up to 64-100
 atoms/cell, where you need several k-points, a small cluster of I7 cpus
 /4 cores, or more expensive 6 core) (with GB-network and a common NFS
 file system) is for sure the fastest platform and in particular has by FAR
 the best price/performance ratio (One powerful I7 computer may cost about
 1000 Euro). For bigger clusters, a drawback can be the large space to put
 all PCs on a big shelf ), but if you have less than 1 Euros, this
 is probably the best choice.

 However, Xeons can be coupled (2-4 Xeons) to a single multicore computer
 (eg. 16 cores), which may work with mpi and can be used to handle systems
 up to 200-300 atoms. They also can be bought in small boxes and may fit in
 a single 19 inch cabinet. But of course such systems are much more
 expensive. From what I said above it should be clear, that it is completely
 useless to buy a single 4 core Xeon computer.

 The next step would be to buy an Infiniband switch+cards and couple your
 PCs with this fast network to a powerful multinode mpi-cluster. Since the
 switch/cards are fairly expensive, on usually takes here Xeons as platform.
 However, you need to know how to install/configure the software properly.
 I've seen such clusters even in computing centers, which were completely
 useless, because the network/mpi was instable and jobs would crash randomly
 every couple of hours .

 Our strategy:
 i) We have a GB-networked cluster with Intel I7 computers (which we
 maintain our-self and this cluster includes also all the user-
 workstations) and do all the calculations for systems up to 64 atoms/cell
 on these systems.
 2) For bigger systems we go to our University computer-center and run
 there with a PBS queuing system. This has the advantage that we do not need
 to care about the installation of the infiniband network nor the
 mpi-infrastructure (but we use always intel-mpi together with ifort/mkl).


 On 09/11/2013 06:31 PM, Luis Ogando wrote:

  Dear Prof. Blaha,

 Just for curiosity, what processor did you buy ?
 Is the Xeon family better than the i7 one for WIEN2k calculations ?
 All the best,
 Luis


 2013/9/11 Peter Blaha pbl...@theochem.tuwien.ac.at
  mailto:pbl...@theochem.tuwien.ac.at


 I don't know what latest means. We use the latest one installed on
 our supercomputers (4.1.1.036)

 I have not seen any significant change with mpi in the last years.

 PS: I just got info that we have now a new ifort available for
 download ...


 On 09/11/2013 05:00 PM, Laurence Marks wrote:

 Thanks.

 One thing I will add/ask concerning the parallelization, the
 latest
 impi seems to be substantially better -- have you tried it? I
 have not
 just noticed this with Wien2k, but I am told that others have
 seen
 improvements in other codes.

 On Wed, Sep 11, 2013 at 9:42 AM, Peter Blaha
 pbl...@theochem.tuwien.ac.at
   mailto:pbl...@theochem.tuwien.ac.at wrote:

 Before buying a couple of new computers, I was asking myself
 the same
 question and discussed this with some people of our
 computing departments.

 The conclusions:
 a) potentially very good, but in practice very questionable,
 because for
 most application you cannot get out the real speed (10 times
 faster than
 an Intel I7). This is true, even for many lapack/mkl
 subroutines where
 it should work better.
 They told me to wait, until the mkl becomes better
 (hopefully). I'm
 not too optimistic, when you see how badly the
 mkl-parallelization of
 multicore machines is working (2 cores is very good, but 4
 or more is
 already very bad).

 b) The nature of our problem (big 

Re: [Wien] L -4

2013-09-12 Thread tran

yes

On Thu, 12 Sep 2013, John Rundgren wrote:


Dear WIEN2k team,
In case.clmsum and case.vcoul one finds designations like
  CLM(R) FOR L  4   M= 4
  CLM(R) FOR L -4   M= 4
Does the second line mean
  CLM(R) FOR L  4   M= -4 ?
John Rundgren / KTH


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Re: [Wien] L -4

2013-09-12 Thread Peter Blaha

No.

We expand the density in real spherical harmonics, which are linear 
combinations ofY_44 +/- Y_4-4  and these two combinations are 
labeled that way.


There are papers by Kurki-Suonio, or see the UG (lapw2).


On 09/12/2013 04:05 PM, John Rundgren wrote:

Dear WIEN2k team,
In case.clmsum and case.vcoul one finds designations like
CLM(R) FOR L  4   M= 4
CLM(R) FOR L -4   M= 4
Does the second line mean
CLM(R) FOR L  4   M= -4 ?
John Rundgren / KTH


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--

  P.Blaha
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWWW: 
http://info.tuwien.ac.at/theochem/

--
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Re: [Wien] Intel(R) Xeon Phi™ coprocessor

2013-09-12 Thread Laurence Marks
I will add that I have been told that with the latest Xeon (not sure
about i7), the memory speed can also matter.

One additional option, the one I now use, is to have a vendor put
together a small cluster for you. At least in the US this seems to be
competitive as they get a discount on the price. My procedure if they
have options is to benchmark lapw1 on a test machine (ideally machines
and mpi) to compare options as well as different vendors. At least at
the higher Xeon end I cannot invest the time to learn all the
(constantly changing) hardware details and prefer to leave that to
experts. I also get technical support included without extra cost,
which can be very important.

As one example, the list Michael just sent does not include the latest
v2 models (too new). I will shortly be benchmarking some of these,
they look cheaper but

On Thu, Sep 12, 2013 at 9:06 AM, Luis Ogando lcoda...@gmail.com wrote:
Thank you, Michael ! This will be useful too !
Nevertheless, we can not forget that, sometime ago, Prof. Blaha commented
 that the Cache Memory is more important than the clock for WIEN2K
 (discarding extreme cases, of course).
All the best,
Luis


 2013/9/12 Michael Sluydts michael.sluy...@ugent.be

 While I'm not sure how easily normal desktop benchmarks transfer to
 parallel processing through wien2k I usually look at the following
 benchmarks when comparing CPUs (and prices):

 http://cpubenchmark.net/high_end_cpus.html


 Best regards,

 Michael Sluydts

 Op 12/09/2013 15:43, Luis Ogando schreef:

 Dear Prof. Blaha,

Thank you very much for the explanations. They will be very useful !!
All the best,
 Luis


 2013/9/12 Peter Blaha pbl...@theochem.tuwien.ac.at

 This depends a lot on what you want to do and how much money you have.

 The single-core speed of a fast I7 is at least as good (or faster) than
 most Xeons, and they are MUCH cheaper. So for all systems up to 64-100
 atoms/cell, where you need several k-points, a small cluster of I7 cpus
 /4 cores, or more expensive 6 core) (with GB-network and a common NFS
 file system) is for sure the fastest platform and in particular has by FAR
 the best price/performance ratio (One powerful I7 computer may cost about
 1000 Euro). For bigger clusters, a drawback can be the large space to put
 all PCs on a big shelf ), but if you have less than 1 Euros, this is
 probably the best choice.

 However, Xeons can be coupled (2-4 Xeons) to a single multicore computer
 (eg. 16 cores), which may work with mpi and can be used to handle systems
 up to 200-300 atoms. They also can be bought in small boxes and may fit in a
 single 19 inch cabinet. But of course such systems are much more expensive.
 From what I said above it should be clear, that it is completely useless to
 buy a single 4 core Xeon computer.

 The next step would be to buy an Infiniband switch+cards and couple your
 PCs with this fast network to a powerful multinode mpi-cluster. Since the
 switch/cards are fairly expensive, on usually takes here Xeons as platform.
 However, you need to know how to install/configure the software properly.
 I've seen such clusters even in computing centers, which were completely
 useless, because the network/mpi was instable and jobs would crash randomly
 every couple of hours .

 Our strategy:
 i) We have a GB-networked cluster with Intel I7 computers (which we
 maintain our-self and this cluster includes also all the user- workstations)
 and do all the calculations for systems up to 64 atoms/cell on these
 systems.
 2) For bigger systems we go to our University computer-center and run
 there with a PBS queuing system. This has the advantage that we do not need
 to care about the installation of the infiniband network nor the
 mpi-infrastructure (but we use always intel-mpi together with ifort/mkl).


 On 09/11/2013 06:31 PM, Luis Ogando wrote:

 Dear Prof. Blaha,

 Just for curiosity, what processor did you buy ?
 Is the Xeon family better than the i7 one for WIEN2k calculations ?
 All the best,
 Luis


 2013/9/11 Peter Blaha pbl...@theochem.tuwien.ac.at
 mailto:pbl...@theochem.tuwien.ac.at


 I don't know what latest means. We use the latest one installed on
 our supercomputers (4.1.1.036)

 I have not seen any significant change with mpi in the last years.

 PS: I just got info that we have now a new ifort available for
 download ...


 On 09/11/2013 05:00 PM, Laurence Marks wrote:

 Thanks.

 One thing I will add/ask concerning the parallelization, the
 latest
 impi seems to be substantially better -- have you tried it? I
 have not
 just noticed this with Wien2k, but I am told that others have
 seen
 improvements in other codes.

 On Wed, Sep 11, 2013 at 9:42 AM, Peter Blaha
 pbl...@theochem.tuwien.ac.at
 mailto:pbl...@theochem.tuwien.ac.at wrote:

   

Re: [Wien] Intel(R) Xeon Phi™ coprocessor

2013-09-12 Thread Peter Blaha
Nice page, although of course what for wien2k matters is the performance 
for lapack/blas calls for a diagonalization/matrix-matrix multiplication.


Anyway, you can see that

Intel Core i7-3930K @ 3.20GHz

is pretty high ranked and costs(560$)  just a quarter of the top Intel 
Xeon E5-2687W @ 3.10GHz (1930$), while its performance is only 15% less 
than the top value.


And of course, this may change every couple of month 


On 09/12/2013 03:46 PM, Michael Sluydts wrote:

While I'm not sure how easily normal desktop benchmarks transfer to
parallel processing through wien2k I usually look at the following
benchmarks when comparing CPUs (and prices):

http://cpubenchmark.net/high_end_cpus.html


Best regards,

Michael Sluydts

Op 12/09/2013 15:43, Luis Ogando schreef:

Dear Prof. Blaha,

   Thank you very much for the explanations. They will be very useful !!
   All the best,
Luis


2013/9/12 Peter Blaha pbl...@theochem.tuwien.ac.at
mailto:pbl...@theochem.tuwien.ac.at

This depends a lot on what you want to do and how much money you have.

The single-core speed of a fast I7 is at least as good (or faster)
than most Xeons, and they are MUCH cheaper. So for all systems up
to 64-100 atoms/cell, where you need several k-points, a small
cluster of I7 cpus
/4 cores, or more expensive 6 core) (with GB-network and a common
NFS file system) is for sure the fastest platform and in
particular has by FAR the best price/performance ratio (One
powerful I7 computer may cost about 1000 Euro). For bigger
clusters, a drawback can be the large space to put all PCs on a
big shelf ), but if you have less than 1 Euros, this is
probably the best choice.

However, Xeons can be coupled (2-4 Xeons) to a single multicore
computer (eg. 16 cores), which may work with mpi and can be used
to handle systems up to 200-300 atoms. They also can be bought in
small boxes and may fit in a single 19 inch cabinet. But of course
such systems are much more expensive. From what I said above it
should be clear, that it is completely useless to buy a single 4
core Xeon computer.

The next step would be to buy an Infiniband switch+cards and
couple your PCs with this fast network to a powerful multinode
mpi-cluster. Since the switch/cards are fairly expensive, on
usually takes here Xeons as platform. However, you need to know
how to install/configure the software properly. I've seen such
clusters even in computing centers, which were completely useless,
because the network/mpi was instable and jobs would crash randomly
every couple of hours .

Our strategy:
i) We have a GB-networked cluster with Intel I7 computers (which
we maintain our-self and this cluster includes also all the user-
workstations) and do all the calculations for systems up to 64
atoms/cell on these systems.
2) For bigger systems we go to our University computer-center and
run there with a PBS queuing system. This has the advantage that
we do not need to care about the installation of the infiniband
network nor the mpi-infrastructure (but we use always intel-mpi
together with ifort/mkl).


On 09/11/2013 06:31 PM, Luis Ogando wrote:

Dear Prof. Blaha,

Just for curiosity, what processor did you buy ?
Is the Xeon family better than the i7 one for WIEN2k
calculations ?
All the best,
Luis


2013/9/11 Peter Blaha pbl...@theochem.tuwien.ac.at
mailto:pbl...@theochem.tuwien.ac.at
mailto:pbl...@theochem.tuwien.ac.at
mailto:pbl...@theochem.tuwien.ac.at


I don't know what latest means. We use the latest one
installed on
our supercomputers (4.1.1.036)

I have not seen any significant change with mpi in the
last years.

PS: I just got info that we have now a new ifort available for
download ...


On 09/11/2013 05:00 PM, Laurence Marks wrote:

Thanks.

One thing I will add/ask concerning the
parallelization, the latest
impi seems to be substantially better -- have you
tried it? I
have not
just noticed this with Wien2k, but I am told that
others have seen
improvements in other codes.

On Wed, Sep 11, 2013 at 9:42 AM, Peter Blaha
pbl...@theochem.tuwien.ac.at
mailto:pbl...@theochem.tuwien.ac.at
mailto:pbl...@theochem.tuwien.ac.at
mailto:pbl...@theochem.tuwien.ac.at wrote:

Before buying a couple of new computers, I was
asking myself
the same
question and discussed this with some people of our
computing departments.

The 

[Wien] Regarding Space group

2013-09-12 Thread sikandar azam
Dear All
I am facing problem when i am calculating the SCF for the compound of
Monoclinic symmetry having space group # 12 (C2/c) and this # space group is 
different, which is B2/m in space group list.
So please some one help that what should i do with this type of structure.
I am waiting for reply, thanks in advance.
with regards
sikander ___
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Re: [Wien] Regarding Space group

2013-09-12 Thread Gavin Abo

I think you have a typo and mean #12 (C2/m), as C2/c is #15.

You should be able to convert it with SETSTRU.  The old post links below 
might be insightful:


http://zeus.theochem.tuwien.ac.at/pipermail/wien/2013-January/018177.html
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2013-January/018156.html

On 9/12/2013 1:00 PM, sikandar azam wrote:

Dear All
I am facing problem when i am calculating the SCF for the compound of
Monoclinic symmetry having space group # 12 (C2/c) and this # space 
group is different, which is B2/m in space group list.

So please some one help that what should i do with this type of structure.
I am waiting for reply, thanks in advance.
with regards
sikander


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Re: [Wien] Intel(R) Xeon Phi™ coprocessor

2013-09-12 Thread Michael Sluydts
Should probably also note with that page that the high end AMD CPUs are 
typically much cheaper, but they tend to have double the cores with 
nearly the same power usage per core (so double the power) compared to 
an i7 or xeon, at continuous operation this can lead to a painful power 
bill, possibly aggrevated by heat generation requiring more active 
cooling (though I don't remember data on the temperatures).


Op 12/09/2013 17:33, Peter Blaha schreef:
Nice page, although of course what for wien2k matters is the 
performance for lapack/blas calls for a diagonalization/matrix-matrix 
multiplication.


Anyway, you can see that

Intel Core i7-3930K @ 3.20GHz

is pretty high ranked and costs(560$)  just a quarter of the top Intel 
Xeon E5-2687W @ 3.10GHz (1930$), while its performance is only 15% 
less than the top value.


And of course, this may change every couple of month 


On 09/12/2013 03:46 PM, Michael Sluydts wrote:

While I'm not sure how easily normal desktop benchmarks transfer to
parallel processing through wien2k I usually look at the following
benchmarks when comparing CPUs (and prices):

http://cpubenchmark.net/high_end_cpus.html


Best regards,

Michael Sluydts

Op 12/09/2013 15:43, Luis Ogando schreef:

Dear Prof. Blaha,

   Thank you very much for the explanations. They will be very 
useful !!

   All the best,
Luis


2013/9/12 Peter Blaha pbl...@theochem.tuwien.ac.at
mailto:pbl...@theochem.tuwien.ac.at

This depends a lot on what you want to do and how much money you 
have.


The single-core speed of a fast I7 is at least as good (or faster)
than most Xeons, and they are MUCH cheaper. So for all systems up
to 64-100 atoms/cell, where you need several k-points, a small
cluster of I7 cpus
/4 cores, or more expensive 6 core) (with GB-network and a common
NFS file system) is for sure the fastest platform and in
particular has by FAR the best price/performance ratio (One
powerful I7 computer may cost about 1000 Euro). For bigger
clusters, a drawback can be the large space to put all PCs on a
big shelf ), but if you have less than 1 Euros, this is
probably the best choice.

However, Xeons can be coupled (2-4 Xeons) to a single multicore
computer (eg. 16 cores), which may work with mpi and can be used
to handle systems up to 200-300 atoms. They also can be bought in
small boxes and may fit in a single 19 inch cabinet. But of course
such systems are much more expensive. From what I said above it
should be clear, that it is completely useless to buy a single 4
core Xeon computer.

The next step would be to buy an Infiniband switch+cards and
couple your PCs with this fast network to a powerful multinode
mpi-cluster. Since the switch/cards are fairly expensive, on
usually takes here Xeons as platform. However, you need to know
how to install/configure the software properly. I've seen such
clusters even in computing centers, which were completely useless,
because the network/mpi was instable and jobs would crash randomly
every couple of hours .

Our strategy:
i) We have a GB-networked cluster with Intel I7 computers (which
we maintain our-self and this cluster includes also all the user-
workstations) and do all the calculations for systems up to 64
atoms/cell on these systems.
2) For bigger systems we go to our University computer-center and
run there with a PBS queuing system. This has the advantage that
we do not need to care about the installation of the infiniband
network nor the mpi-infrastructure (but we use always intel-mpi
together with ifort/mkl).


On 09/11/2013 06:31 PM, Luis Ogando wrote:

Dear Prof. Blaha,

Just for curiosity, what processor did you buy ?
Is the Xeon family better than the i7 one for WIEN2k
calculations ?
All the best,
Luis


2013/9/11 Peter Blaha pbl...@theochem.tuwien.ac.at
mailto:pbl...@theochem.tuwien.ac.at
mailto:pbl...@theochem.tuwien.ac.at
mailto:pbl...@theochem.tuwien.ac.at


I don't know what latest means. We use the latest one
installed on
our supercomputers (4.1.1.036)

I have not seen any significant change with mpi in the
last years.

PS: I just got info that we have now a new ifort 
available for

download ...


On 09/11/2013 05:00 PM, Laurence Marks wrote:

Thanks.

One thing I will add/ask concerning the
parallelization, the latest
impi seems to be substantially better -- have you
tried it? I
have not
just noticed this with Wien2k, but I am told that
others have seen
improvements in other codes.

On Wed, Sep 11, 2013 at 9:42 AM, 

Re: [Wien] L -4

2013-09-12 Thread tran

Ah yes. I answered too fast.

On Thu, 12 Sep 2013, Peter Blaha wrote:


No.

We expand the density in real spherical harmonics, which are linear 
combinations ofY_44 +/- Y_4-4  and these two combinations are labeled 
that way.


There are papers by Kurki-Suonio, or see the UG (lapw2).


On 09/12/2013 04:05 PM, John Rundgren wrote:

Dear WIEN2k team,
In case.clmsum and case.vcoul one finds designations like
CLM(R) FOR L  4   M= 4
CLM(R) FOR L -4   M= 4
Does the second line mean
CLM(R) FOR L  4   M= -4 ?
John Rundgren / KTH


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--

 P.Blaha
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/
--
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