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
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