TCE(CCSD(T)) crash during integral transformation

Clicked A Few Times

8:50:13 PM PDT - Wed, Mar 11th 2020

I have experienced different kinds of errors when I use different 2emet settings on the latest checked out source code.

If I use default 2emet setting (1) , it runs out of memory
If I use 2emet 2 or 3, it crashed with segmentation fault...
Anything greater than 3, will be considered invalid 2emet (seems someone taken out 2emet=4 recently, must I set 2eorb to use 2emet option greater than 3 ?)

 2-e (intermediate) file size =     99291110400

 2-e (intermediate) file name = ./benzene.v2i.001

 forrtl: severe (174): SIGSEGV, segmentation fault occurred

Here is my input.

echo

memory stack 5000 mb heap 100 mb global 27000 mb noverify

start benzene

scratch_dir  /home/chiensh/scratch/junk

print "task time" "ga stats" "ma stats"

geometry

SYMMETRY c1

  C        0.00000        1.40272        0.00000

  H        0.00000        2.49029        0.00000

  C       -1.21479        0.70136        0.00000

  H       -2.15666        1.24515        0.00000

  C       -1.21479       -0.70136        0.00000

  H       -2.15666       -1.24515        0.00000

  C        0.00000       -1.40272        0.00000

  H        0.00000       -2.49029        0.00000

  C        1.21479       -0.70136        0.00000

  H        2.15666       -1.24515        0.00000

  C        1.21479        0.70136        0.00000

  H        2.15666        1.24515        0.00000

end



basis cartesian

  * library aug-cc-pvtz

end



driver

  clear

end



scf

singlet

#VECTORS HCORE

THRESH  1.0e-9

maxiter 90

end



ccsd

maxiter 100

TOL2E   10e-12

FREEZE  atomic

end



TCE

   FREEZE atomic

   ccsd(t)

   idiskx 1

   2emet 3

   thresh 1.0e-12

   io eaf

   tilesize 30

   attilesize 40

END

set tce:read_integrals F F F F

set ccsd:use_trpdrv_nb T

set ccsd:use_ccsd_omp T

set ccsd:use_trpdrv_omp T



#task ccsd(t) energy

task tce  energy

Forum Vet

11:25:53 AM PDT - Thu, Mar 12th 2020

I always recommend user to keep the input as simple as possible.
The following input works when using 10 nodes with 8 processes each (for a total of 80 processes)


echo
memory stack 5000 mb heap 100 mb global 27000 mb noverify

start benzene

geometry
SYMMETRY c1
  C        0.00000        1.40272        0.00000
  H        0.00000        2.49029        0.00000
  C       -1.21479        0.70136        0.00000
  H       -2.15666        1.24515        0.00000
  C       -1.21479       -0.70136        0.00000
  H       -2.15666       -1.24515        0.00000
  C        0.00000       -1.40272        0.00000
  H        0.00000       -2.49029        0.00000
  C        1.21479       -0.70136        0.00000
  H        2.15666       -1.24515        0.00000
  C        1.21479        0.70136        0.00000
  H        2.15666        1.24515        0.00000
end

basis cartesian
  * library aug-cc-pvtz
end

scf
singlet
THRESH  1.0e-9
maxiter 90
end

TCE
   FREEZE atomic
   ccsd(t)
   2eorb
   2emet 15
   tilesize 24
   attilesize 40
END

set ccsd:use_ccsd_omp T
set ccsd:use_trpdrv_omp T

task tce  energy

Output snippet

 4-electron integrals stored in orbital form
 
 v2    file size   =       6043878300
 4-index algorithm nr.  15 is used
 imaxsize =       40
 imaxsize ichop =        0
 starting step 1 at                87.24 secs 
 starting step 2 at               176.46 secs 
 starting step 3 at               199.18 secs 
 starting step 4 at               232.93 secs 
 done step 4 at               319.40 secs 
 Cpu & wall time / sec          232.9          232.2
 T1-number-of-tasks                    19
 
 t1 file size   =             6630
 t1 file name   = ./benzene.t1
 t1 file handle =       -998
 T2-number-of-boxes                   551
 
 t2 file size   =         67092525
 t2 file name   = ./benzene.t2
 t2 file handle =       -996
CCSD iterations
 ---------------------------------------------------------
 Iter          Residuum       Correlation     Cpu    Wall 
 ---------------------------------------------------------
NEW TASK SCHEDULING
CCSD_T1_NTS --- OK
CCSD_T2_NTS --- OK
    1   0.2553083450496  -0.9715759672782   125.6   121.1
    2   0.0651398915140  -0.9674552396587   126.7   121.9
    3   0.0242216017050  -0.9897865752363   128.3   123.6
    4   0.0104249540394  -0.9899069468234   126.0   121.4
    5   0.0050915558657  -0.9919464561545   124.7   120.1
 MICROCYCLE DIIS UPDATE:                     5                     5
    6   0.0019074082373  -0.9924283406677   125.5   121.0

Clicked A Few Times

8:04:13 PM PDT - Thu, Mar 12th 2020
Thank you, Edo. BTW, is there a way to estimate how much memory and disk space is required before the job is submitted to the computing node? ~Dominic

Forum Vet

11:26:54 AM PDT - Fri, Mar 13th 2020
Dominic 1) My suggestion is to avoid any disk-based algorithm 2) the memory requirement should scale as the sixth power of the tilesize

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