moints semi: failed to open half int file


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Clicked A Few Times
7:43:44 AM PDT - Wed, Jul 11th 2012
Hi there,

I have another input file that has the following error with NWChem 6.1

moints_semi: failed to open half int file        0

However the same input works fine with NWChem 6.0. What is the problem?

The input.nw is

echo
start ch2ocho
title "ch2ocho"
print medium

geometry
 zmatrix

   C

   C  1  r2

   H  1  r3  2  a3

   O  2  r4  1  a4  3  d4

   O  1  r5  2  a5  3  d5

   H  2  r6  1  a6  3  d6

   H  1  r7  2  a7  3  d7

   H  5  r8  1  a8  2  d8

   variables

     r3  1.1097

     a3  107.49

     r4  1.2213

     a4  121.36

     d4  237.10

     r5  1.4010

     a5  111.44

     d5  237.10

     r6  1.1165

     a6  116.81

     d6  303.04

     r7  1.1098

     a7  107.56

     d7  114.01

     r8  0.9737

     a8  103.68

     d8  359.68

   constraints

     r2  8.0

 end
end

basis
 o   library aug-cc-pvtz

 h   library cc-pvtz

 c   library aug-cc-pvtz
end

scf
 uhf

 triplet

 maxiter 200
end

mp2
 tight

 scratchdisk 512
end

property
 mulliken

 electrondensity
end

task mp2 energy

Thanks,

Yudong

Forum Vet
8:20:15 AM PDT - Wed, Jul 11th 2012
What platform are you running and compiling on?

If you're not compiling on a Cray, could you try the following:


1. In src/moints/moints_semi.F find the line "if (eaf_open( fnamek, eaftype, kunit).ne.0)
"

2. Replace "eaftype" in this line with "EAF_RW"

3. Do your usual make in src/moints

4. Do your usual make but add "link" to the line and it will build your binary.

5. Try your case again.

Thanks,

Bert


[QUOTE=Ysun Jul 11th 2:43 pm]Hi there,

I have another input file that has the following error with NWChem 6.1

moints_semi: failed to open half int file        0

However the same input works fine with NWChem 6.0. What is the problem?

The input.nw is

echo
start ch2ocho
title "ch2ocho"
print medium

geometry
 zmatrix

   C

   C  1  r2

   H  1  r3  2  a3

   O  2  r4  1  a4  3  d4

   O  1  r5  2  a5  3  d5

   H  2  r6  1  a6  3  d6

   H  1  r7  2  a7  3  d7

   H  5  r8  1  a8  2  d8

   variables

     r3  1.1097

     a3  107.49

     r4  1.2213

     a4  121.36

     d4  237.10

     r5  1.4010

     a5  111.44

     d5  237.10

     r6  1.1165

     a6  116.81

     d6  303.04

     r7  1.1098

     a7  107.56

     d7  114.01

     r8  0.9737

     a8  103.68

     d8  359.68

   constraints

     r2  8.0

 end
end

basis
 o   library aug-cc-pvtz

 h   library cc-pvtz

 c   library aug-cc-pvtz
end

scf
 uhf

 triplet

 maxiter 200
end

mp2
 tight

 scratchdisk 512
end

property
 mulliken

 electrondensity
end

task mp2 energy

Thanks,

Yudong

Clicked A Few Times
8:31:51 AM PDT - Wed, Jul 11th 2012
Hi Bert,

Yes, I am running on Cray XE6. Any particular thing I have to deal with for the "half int file" error?

Thanks,

Yudong

Forum Regular
3:24:04 PM PDT - Wed, Jul 11th 2012
Hi Yudong,

One thing that changed relative to nwchem-6.0 is that some quantities (such as integrals) are stored. Normally these would be written to a file. However, on some platforms like BlueGene and the current generation of Cray machines we noticed that disk I/O is particularly slow. So, for those platforms a mechanism was created to write the data into memory rather than to file. It seems that you are hitting a problem with that mechanism. This might be an issue if you are building nwchem-6.0 with GA 5-1 in particular.

For this case my advice would be to try nwchem-6.1.1 where this issue has been ironed out.

Best wishes,

    Huub

Clicked A Few Times
5:42:55 AM PDT - Thu, Jul 12th 2012
Hi Huub,

I have tried NWChem 6.1.1 and still got the same error:

 moints_semi: failed to open half int file:: 0

Thanks,

Yudong

Forum Vet
10:49:21 AM PDT - Mon, Jul 16th 2012
Yudong,

You may want to use the "memory" keyword and specify more memory, more then what gets set by default (increase stack). On the Cray the MP2 tries to keep integrals in memory (per Huub's comments), and it will need more than the small default memory for that.

Bert


Quote:Ysun Jul 12th 12:42 pm
Hi Huub,

I have tried NWChem 6.1.1 and still got the same error:

 moints_semi: failed to open half int file:: 0

Thanks,

Yudong

Clicked A Few Times
5:06:23 AM PDT - Tue, Jul 17th 2012
Quote:Bert Jul 16th 10:49 am
Yudong,

You may want to use the "memory" keyword and specify more memory, more then what gets set by default (increase stack). On the Cray the MP2 tries to keep integrals in memory (per Huub's comments), and it will need more than the small default memory for that.

Bert


Quote:Ysun Jul 12th 12:42 pm
Hi Huub,

I have tried NWChem 6.1.1 and still got the same error:

 moints_semi: failed to open half int file:: 0

Thanks,

Yudong

I have increased the memory to 2 gb. The same error still occurs with NWChem 6.1 and 6.1.1.

          Memory information

          ------------------



   heap     =   65536001 doubles =    500.0 Mbytes

   stack    =   65536001 doubles =    500.0 Mbytes

   global   =  131072000 doubles =   1000.0 Mbytes (distinct from heap & stack)

   total    =  262144002 doubles =   2000.0 Mbytes

   verify   = yes

   hardfail = no

... ...

moints_semi: failed to open half int file        0

moints_semi: failed to open half int file        0

moints_semi: failed to open half int file        0

moints_semi: failed to open half int file        0

... more

I wonder if my input can work on your systems.

Thanks,

Yudong

Forum Vet
1:27:04 PM PDT - Tue, Jul 17th 2012
OK.

1. Could you try without setting scratchdisk

2. Could you try with an increased scratchdisk value

Bert


Quote:Ysun Jul 17th 12:06 pm
Quote:Bert Jul 16th 10:49 am
Yudong,

You may want to use the "memory" keyword and specify more memory, more then what gets set by default (increase stack). On the Cray the MP2 tries to keep integrals in memory (per Huub's comments), and it will need more than the small default memory for that.

Bert


Quote:Ysun Jul 12th 12:42 pm
Hi Huub,

I have tried NWChem 6.1.1 and still got the same error:

 moints_semi: failed to open half int file:: 0

Thanks,

Yudong

I have increased the memory to 2 gb. The same error still occurs with NWChem 6.1 and 6.1.1.

          Memory information

          ------------------



   heap     =   65536001 doubles =    500.0 Mbytes

   stack    =   65536001 doubles =    500.0 Mbytes

   global   =  131072000 doubles =   1000.0 Mbytes (distinct from heap & stack)

   total    =  262144002 doubles =   2000.0 Mbytes

   verify   = yes

   hardfail = no

... ...

moints_semi: failed to open half int file        0

moints_semi: failed to open half int file        0

moints_semi: failed to open half int file        0

moints_semi: failed to open half int file        0

... more

I wonder if my input can work on your systems.

Thanks,

Yudong

Clicked A Few Times
6:59:03 AM PDT - Wed, Jul 18th 2012
Hi Bert,

Commenting out or increasing scratchdisk to 2048 doesn't fix the error.

Thanks,

Yudong

Forum Vet
1:08:47 PM PDT - Wed, Jul 18th 2012
The person that knows all the details about the Cray XE6 is on vacation right now. I'll have him work with you when he returns.

Bert


Quote:Ysun Jul 18th 1:59 pm
Hi Bert,

Commenting out or increasing scratchdisk to 2048 doesn't fix the error.

Thanks,

Yudong

Forum Vet
2:27:30 PM PDT - Fri, Jul 27th 2012
Need to add memory line
Yudong
How many cores are you using in your run?

I think that the problem you are facing should be fixed by adding the following line at the beginning of your input file.


memory global 300 mb stack 800 mb heap 200 mb

Clicked A Few Times
6:10:03 AM PDT - Tue, Jul 31st 2012
Quote:Edoapra Jul 27th 2:27 pm
Yudong
How many cores are you using in your run?

I think that the problem you are facing should be fixed by adding the following line at the beginning of your input file.


memory global 300 mb stack 800 mb heap 200 mb

Edoapra,

I run the job using 32 cores. I have added the memory directive above. Now the memory reservation is:

   heap     =   26214401 doubles =    200.0 Mbytes

   stack    =  104857601 doubles =    800.0 Mbytes

   global   =   39321600 doubles =    300.0 Mbytes (distinct from heap & stack)

   total    =  170393602 doubles =   1300.0 Mbytes

   verify   = yes

   hardfail = no


However the error still exists:

0:0:moints_semi: failed to open half int file:: 0
1:1:moints_semi: failed to open half int file:: 0
...
31:31:moints_semi: failed to open half int file:: 0

Thanks,

Yudong

Clicked A Few Times
6:53:06 AM PDT - Wed, Aug 1st 2012
NWChem guys,

I wonder if the input in the first post can work with your NWChem/6.1 build. Please can anybody have a try?

Thanks,

Yudong

Forum Vet
10:13:26 AM PDT - Wed, Aug 1st 2012
Quote:Ysun Aug 1st 5:53 am
NWChem guys,

I wonder if the input in the first post can work with your NWChem/6.1 build. Please can anybody have a try?

Thanks,

Yudong


Sure, we will try on a Cray XE6.
Where is located the Cray XE6 you are using?

Clicked A Few Times
6:28:41 AM PDT - Thu, Aug 2nd 2012
Quote:Edoapra Aug 1st 10:13 am
Quote:Ysun Aug 1st 5:53 am
NWChem guys,

I wonder if the input in the first post can work with your NWChem/6.1 build. Please can anybody have a try?

Thanks,

Yudong


Sure, we will try on a Cray XE6.
Where is located the Cray XE6 you are using?

I am using the HECToR in UK http://www.hector.ac.uk/user_index.php

Yudong


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