[D3q-discuss] error in davcio d3q.x

[Elio P. <Eli...@li...>]

Dear all,

Once again I am writing regarding the D3Q code. When I run the d3q.x executable to compute the number of triplets on which the calculation of mat3R will be performed, I get:

  Looking for irreducible triplets out of       16 possibilities:
           1:   (  0.0000  0.0000  0.0000 )   (  0.0000  0.0000  0.0000 )   (  0.0000  0.0000  0.0000 )   -->_Q1.0_0_0_Q2.0_0_0_Q3.0_0_0
           2:   (  0.0000  0.0000  0.0000 )   (  0.0000 -0.4999 -0.0075 )   ( -0.0000  0.4999  0.0075 )   -->_Q1.0_0_0_Q2.0_-1o2_0_Q3.0_1o2_0
           3:   (  0.0000  0.0000  0.0000 )   ( -0.4999  0.0000  0.0168 )   (  0.4999 -0.0000 -0.0168 )   -->_Q1.0_0_0_Q2.-1o2_0_0_Q3.1o2_0_0
           4:   (  0.0000  0.0000  0.0000 )   ( -0.4999 -0.4999  0.0093 )   (  0.4999  0.4999 -0.0093 )   -->_Q1.0_0_0_Q2.-1o2_-1o2_0_Q3.1o2_1o2_0
           5:   (  0.0000 -0.4999 -0.0075 )   ( -0.4999  0.0000  0.0168 )   (  0.4999  0.4999 -0.0093 )   -->_Q1.0_-1o2_0_Q2.-1o2_0_0_Q3.1o2_1o2_0
     IRREDUCIBLE NUMBER OF TRIPLETS TO COMPUTE:   5
     Setting up GGA 2nd derivative

     ===================================================
     =             Starting D3 calculation             =
     ===================================================
     =     triplet    1 (    1 of    5,   0% done)     =
     ===================================================
     =    q1 = (    0.000000   0.000000   0.000000 )   =
     =    q2 = (    0.000000   0.000000   0.000000 )   =
     =    q3 = (    0.000000   0.000000   0.000000 )   =
     ===================================================
.
.
.
.
.
For the second point, the code performs:

Computing P_c^q2 |d^q2 psi_k>
         pert=    1     time taken/total=    169.6/  12079.4 secs     av.it.  35.9
         pert=    2     time taken/total=    168.6/  12248.0 secs     av.it.  36.0
         pert=    3     time taken/total=    168.5/  12416.4 secs     av.it.  35.9
         pert=    4     time taken/total=    144.9/  12561.3 secs     av.it.  33.9
         pert=    5     time taken/total=    144.5/  12705.8 secs     av.it.  33.9
         pert=    6     time taken/total=    142.9/  12848.7 secs     av.it.  33.8
         pert=    7     time taken/total=    147.6/  12996.3 secs     av.it.  35.1
         pert=    8     time taken/total=    149.9/  13146.2 secs     av.it.  35.6
         pert=    9     time taken/total=    147.9/  13294.1 secs     av.it.  34.9
         pert=   10     time taken/total=    150.3/  13444.4 secs     av.it.  35.6
         pert=   11     time taken/total=    150.3/  13594.7 secs     av.it.  35.1
         pert=   12     time taken/total=    149.6/  13744.4 secs     av.it.  35.0
         pert=   13     time taken/total=    163.9/  13908.2 secs     av.it.  35.1
         pert=   14     time taken/total=    226.9/  14136.0 secs     av.it.  35.6
         pert=   15     time taken/total=    225.8/  14362.6 secs     av.it.  34.9
         pert=   16     time taken/total=    232.8/  14595.5 secs     av.it.  35.6
         pert=   17     time taken/total=    230.7/  14826.6 secs     av.it.  35.1
         pert=   18     time taken/total=    228.5/  15055.7 secs     av.it.  34.9

     Computing P_c^G |d^q2 psi_k-q2>
         pert=    1     time taken/total=    240.2/  15296.7 secs     av.it.  35.9
         pert=    2     time taken/total=    242.8/  15540.3 secs     av.it.  36.0

Then crashes:

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine davcio (5023):
     error writing file "/scratch/90022a/eamouj78/system//D3_Q1.0_0_0_Q2.0_-1o2_0_Q3.0_1o2_0/system.dq2pq3.8"
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...

This is most probably a memory issue. The grid I am using to do these calculations is the smallest for the case system I am using.

Is there a way to circumvent this problem?

Does the code print how much memory is needed? I could not find this information


Regards