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Dear all,</div>
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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:</div>
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Looking for irreducible triplets out of 16 possibilities:
<div class="ContentPasted1"> 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</div>
<div class="ContentPasted1"> 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</div>
<div class="ContentPasted1"> 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</div>
<div class="ContentPasted1"> 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</div>
<div class="ContentPasted1"> 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</div>
<div class="ContentPasted1"> IRREDUCIBLE NUMBER OF TRIPLETS TO COMPUTE: 5</div>
<div class="ContentPasted1"> Setting up GGA 2nd derivative</div>
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<div class="ContentPasted1"> ===================================================</div>
<div class="ContentPasted1"> = Starting D3 calculation =</div>
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<div class="ContentPasted1"> = triplet 1 ( 1 of 5, 0% done) =</div>
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<div class="ContentPasted1"> = q1 = ( 0.000000 0.000000 0.000000 ) =</div>
<div class="ContentPasted1"> = q2 = ( 0.000000 0.000000 0.000000 ) =</div>
<div class="ContentPasted1"> = q3 = ( 0.000000 0.000000 0.000000 ) =</div>
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For the second point, the code performs:<br>
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Computing P_c^q2 |d^q2 psi_k>
<div class="ContentPasted0"> pert= 1 time taken/total= 169.6/ 12079.4 secs av.it. 35.9</div>
<div class="ContentPasted0"> pert= 2 time taken/total= 168.6/ 12248.0 secs av.it. 36.0</div>
<div class="ContentPasted0"> pert= 3 time taken/total= 168.5/ 12416.4 secs av.it. 35.9</div>
<div class="ContentPasted0"> pert= 4 time taken/total= 144.9/ 12561.3 secs av.it. 33.9</div>
<div class="ContentPasted0"> pert= 5 time taken/total= 144.5/ 12705.8 secs av.it. 33.9</div>
<div class="ContentPasted0"> pert= 6 time taken/total= 142.9/ 12848.7 secs av.it. 33.8</div>
<div class="ContentPasted0"> pert= 7 time taken/total= 147.6/ 12996.3 secs av.it. 35.1</div>
<div class="ContentPasted0"> pert= 8 time taken/total= 149.9/ 13146.2 secs av.it. 35.6</div>
<div class="ContentPasted0"> pert= 9 time taken/total= 147.9/ 13294.1 secs av.it. 34.9</div>
<div class="ContentPasted0"> pert= 10 time taken/total= 150.3/ 13444.4 secs av.it. 35.6</div>
<div class="ContentPasted0"> pert= 11 time taken/total= 150.3/ 13594.7 secs av.it. 35.1</div>
<div class="ContentPasted0"> pert= 12 time taken/total= 149.6/ 13744.4 secs av.it. 35.0</div>
<div class="ContentPasted0"> pert= 13 time taken/total= 163.9/ 13908.2 secs av.it. 35.1</div>
<div class="ContentPasted0"> pert= 14 time taken/total= 226.9/ 14136.0 secs av.it. 35.6</div>
<div class="ContentPasted0"> pert= 15 time taken/total= 225.8/ 14362.6 secs av.it. 34.9</div>
<div class="ContentPasted0"> pert= 16 time taken/total= 232.8/ 14595.5 secs av.it. 35.6</div>
<div class="ContentPasted0"> pert= 17 time taken/total= 230.7/ 14826.6 secs av.it. 35.1</div>
<div class="ContentPasted0"> pert= 18 time taken/total= 228.5/ 15055.7 secs av.it. 34.9</div>
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<div class="ContentPasted0"> Computing P_c^G |d^q2 psi_k-q2></div>
<div class="ContentPasted0"> pert= 1 time taken/total= 240.2/ 15296.7 secs av.it. 35.9</div>
<div class="ContentPasted0"> pert= 2 time taken/total= 242.8/ 15540.3 secs av.it. 36.0</div>
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<div class="ContentPasted0">Then crashes:<br>
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<div class="ContentPasted0"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div>
<div class="ContentPasted0"> Error in routine davcio (5023):</div>
<div class="ContentPasted0"> error writing file "/scratch/90022a/eamouj78/system//D3_Q1.0_0_0_Q2.0_-1o2_0_Q3.0_1o2_0/system.dq2pq3.8"</div>
<div class="ContentPasted0"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div>
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<div class="ContentPasted0"> stopping ...</div>
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<div class="ContentPasted0">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.
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<div class="ContentPasted0">Is there a way to circumvent this problem?</div>
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<div class="ContentPasted0">Does the code print how much memory is needed? I could not find this information</div>
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<div class="ContentPasted0">Regards <br>
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