Commit c39af793 authored by Ask Hjorth Larsen's avatar Ask Hjorth Larsen
Browse files

add several test cases. Examples provided by Andrea Droghetti

parent 0a1cd99c
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#!/bin/bash
#SBATCH --nodes=1
#SBATCH --time=30:00
#SBATCH --ntasks=8
#SBATCH -p debug
#SBATCH --output=out.log
#SBATCH --error=err.out.log
#SBATCH --exclusive
#load the environment
ulimit -s unlimited
export I_MPI_PMI_LIBRARY=/usr/lib64/libpmi.so
export I_MPI_FABRICS=shm:dapl
module load intel/2016a
srun --resv-ports -N 1 -n 8 /home/andrea/siesta-4.0/Obj/siesta < input.fdf > out
\ No newline at end of file
Neighbors of: 1 Al at: 4.2118 5.9564 0.0000
2 Al 2.7297 Ang. Really at: 0.0000 2.9783 0.0000
2 Al 2.7297 Ang. Really at: 8.4237 2.9783 0.0000
2 Al 2.7297 Ang. Really at: 0.0000 8.9347 0.0000
2 Al 2.7297 Ang. Really at: 8.4237 8.9347 0.0000
4 Al 2.8346 Ang. Really at: 7.0197 5.9564 4.5618
3 Al 2.9771 Ang. Really at: 2.8079 2.9783 4.5618
3 Al 2.9771 Ang. Really at: 2.8079 8.9347 4.5618
1 Al 3.1520 Ang. Really at: 4.2118 11.9128 0.0000
1 Al 3.1520 Ang. Really at: 4.2118 -0.0000 0.0000
Neighbors of: 2 Al at: 8.4237 2.9783 0.0000
1 Al 2.7297 Ang. Really at: 12.6355 5.9564 0.0000
1 Al 2.7297 Ang. Really at: 4.2118 5.9564 0.0000
1 Al 2.7297 Ang. Really at: 12.6355 -0.0000 0.0000
1 Al 2.7297 Ang. Really at: 4.2118 -0.0000 0.0000
3 Al 2.8346 Ang. Really at: 11.2315 2.9783 4.5618
4 Al 2.9771 Ang. Really at: 7.0197 5.9564 4.5618
4 Al 2.9771 Ang. Really at: 7.0197 -0.0000 4.5618
2 Al 3.1520 Ang. Really at: 8.4237 8.9347 0.0000
2 Al 3.1520 Ang. Really at: 8.4237 -2.9782 0.0000
Neighbors of: 3 Al at: 2.8079 2.9783 4.5618
4 Al 2.7297 Ang. Really at: 7.0197 5.9564 4.5618
4 Al 2.7297 Ang. Really at: -1.4039 5.9564 4.5618
4 Al 2.7297 Ang. Really at: 7.0197 -0.0000 4.5618
4 Al 2.7297 Ang. Really at: -1.4039 -0.0000 4.5618
2 Al 2.8346 Ang. Really at: 0.0000 2.9783 -0.0000
5 Al 2.8346 Ang. Really at: 5.6158 2.9783 9.1236
6 Al 2.9771 Ang. Really at: 1.4040 5.9564 9.1236
1 Al 2.9771 Ang. Really at: 4.2118 5.9564 -0.0000
6 Al 2.9771 Ang. Really at: 1.4040 -0.0000 9.1236
1 Al 2.9771 Ang. Really at: 4.2118 -0.0000 -0.0000
3 Al 3.1520 Ang. Really at: 2.8079 8.9347 4.5618
3 Al 3.1520 Ang. Really at: 2.8079 -2.9782 4.5618
Neighbors of: 4 Al at: 7.0197 5.9564 4.5618
3 Al 2.7297 Ang. Really at: 2.8079 2.9783 4.5618
3 Al 2.7297 Ang. Really at: 11.2315 2.9783 4.5618
3 Al 2.7297 Ang. Really at: 2.8079 8.9347 4.5618
3 Al 2.7297 Ang. Really at: 11.2315 8.9347 4.5618
1 Al 2.8346 Ang. Really at: 4.2118 5.9564 -0.0000
6 Al 2.8346 Ang. Really at: 9.8276 5.9564 9.1236
5 Al 2.9771 Ang. Really at: 5.6158 2.9783 9.1236
2 Al 2.9771 Ang. Really at: 8.4237 2.9783 -0.0000
5 Al 2.9771 Ang. Really at: 5.6158 8.9347 9.1236
2 Al 2.9771 Ang. Really at: 8.4237 8.9347 -0.0000
4 Al 3.1520 Ang. Really at: 7.0197 11.9128 4.5618
4 Al 3.1520 Ang. Really at: 7.0197 -0.0000 4.5618
Neighbors of: 5 Al at: 5.6158 2.9783 9.1236
6 Al 2.7297 Ang. Really at: 9.8276 5.9564 9.1236
6 Al 2.7297 Ang. Really at: 1.4040 5.9564 9.1236
6 Al 2.7297 Ang. Really at: 9.8276 -0.0000 9.1236
6 Al 2.7297 Ang. Really at: 1.4040 -0.0000 9.1236
8 Al 2.8346 Ang. Really at: 8.4237 2.9783 13.6854
3 Al 2.8346 Ang. Really at: 2.8079 2.9783 4.5618
4 Al 2.9771 Ang. Really at: 7.0197 5.9564 4.5618
7 Al 2.9771 Ang. Really at: 4.2118 5.9564 13.6854
4 Al 2.9771 Ang. Really at: 7.0197 -0.0000 4.5618
7 Al 2.9771 Ang. Really at: 4.2118 -0.0000 13.6854
5 Al 3.1520 Ang. Really at: 5.6158 8.9347 9.1236
5 Al 3.1520 Ang. Really at: 5.6158 -2.9782 9.1236
Neighbors of: 6 Al at: 9.8276 5.9564 9.1236
5 Al 2.7297 Ang. Really at: 5.6158 2.9783 9.1236
5 Al 2.7297 Ang. Really at: 14.0394 2.9783 9.1236
5 Al 2.7297 Ang. Really at: 5.6158 8.9347 9.1236
5 Al 2.7297 Ang. Really at: 14.0394 8.9347 9.1236
7 Al 2.8346 Ang. Really at: 12.6355 5.9564 13.6854
4 Al 2.8346 Ang. Really at: 7.0197 5.9564 4.5618
3 Al 2.9771 Ang. Really at: 11.2315 2.9783 4.5618
8 Al 2.9771 Ang. Really at: 8.4237 2.9783 13.6854
3 Al 2.9771 Ang. Really at: 11.2315 8.9347 4.5618
8 Al 2.9771 Ang. Really at: 8.4237 8.9347 13.6854
6 Al 3.1520 Ang. Really at: 9.8276 11.9128 9.1236
6 Al 3.1520 Ang. Really at: 9.8276 -0.0000 9.1236
Neighbors of: 7 Al at: 4.2118 5.9564 13.6854
8 Al 2.7297 Ang. Really at: 0.0000 2.9783 13.6854
8 Al 2.7297 Ang. Really at: 8.4237 2.9783 13.6854
8 Al 2.7297 Ang. Really at: 0.0000 8.9347 13.6854
8 Al 2.7297 Ang. Really at: 8.4237 8.9347 13.6854
6 Al 2.8346 Ang. Really at: 1.4040 5.9564 9.1236
10 Al 2.8346 Ang. Really at: 7.0197 5.9564 18.2472
9 Al 2.9771 Ang. Really at: 2.8079 2.9783 18.2472
5 Al 2.9771 Ang. Really at: 5.6158 2.9783 9.1236
9 Al 2.9771 Ang. Really at: 2.8079 8.9347 18.2472
5 Al 2.9771 Ang. Really at: 5.6158 8.9347 9.1236
7 Al 3.1520 Ang. Really at: 4.2118 11.9128 13.6854
7 Al 3.1520 Ang. Really at: 4.2118 -0.0000 13.6854
Neighbors of: 8 Al at: 8.4237 2.9783 13.6854
7 Al 2.7297 Ang. Really at: 12.6355 5.9564 13.6854
7 Al 2.7297 Ang. Really at: 4.2118 5.9564 13.6854
7 Al 2.7297 Ang. Really at: 12.6355 -0.0000 13.6854
7 Al 2.7297 Ang. Really at: 4.2118 -0.0000 13.6854
9 Al 2.8346 Ang. Really at: 11.2315 2.9783 18.2472
5 Al 2.8346 Ang. Really at: 5.6158 2.9783 9.1236
6 Al 2.9771 Ang. Really at: 9.8276 5.9564 9.1236
10 Al 2.9771 Ang. Really at: 7.0197 5.9564 18.2472
6 Al 2.9771 Ang. Really at: 9.8276 -0.0000 9.1236
10 Al 2.9771 Ang. Really at: 7.0197 -0.0000 18.2472
8 Al 3.1520 Ang. Really at: 8.4237 8.9347 13.6854
8 Al 3.1520 Ang. Really at: 8.4237 -2.9782 13.6854
Neighbors of: 9 Al at: 2.8079 2.9783 18.2472
10 Al 2.7297 Ang. Really at: 7.0197 5.9564 18.2472
10 Al 2.7297 Ang. Really at: -1.4039 5.9564 18.2472
10 Al 2.7297 Ang. Really at: 7.0197 -0.0000 18.2472
10 Al 2.7297 Ang. Really at: -1.4039 -0.0000 18.2472
8 Al 2.8346 Ang. Really at: 0.0000 2.9783 13.6854
11 Al 2.8346 Ang. Really at: 5.6158 2.9783 22.8090
12 Al 2.9771 Ang. Really at: 1.4040 5.9564 22.8090
7 Al 2.9771 Ang. Really at: 4.2118 5.9564 13.6854
12 Al 2.9771 Ang. Really at: 1.4040 -0.0000 22.8090
7 Al 2.9771 Ang. Really at: 4.2118 -0.0000 13.6854
9 Al 3.1520 Ang. Really at: 2.8079 8.9347 18.2472
9 Al 3.1520 Ang. Really at: 2.8079 -2.9782 18.2472
Neighbors of: 10 Al at: 7.0197 5.9564 18.2472
9 Al 2.7297 Ang. Really at: 2.8079 2.9783 18.2472
9 Al 2.7297 Ang. Really at: 11.2315 2.9783 18.2472
9 Al 2.7297 Ang. Really at: 2.8079 8.9347 18.2472
9 Al 2.7297 Ang. Really at: 11.2315 8.9347 18.2472
7 Al 2.8346 Ang. Really at: 4.2118 5.9564 13.6854
12 Al 2.8346 Ang. Really at: 9.8276 5.9564 22.8090
11 Al 2.9771 Ang. Really at: 5.6158 2.9783 22.8090
8 Al 2.9771 Ang. Really at: 8.4237 2.9783 13.6854
11 Al 2.9771 Ang. Really at: 5.6158 8.9347 22.8090
8 Al 2.9771 Ang. Really at: 8.4237 8.9347 13.6854
10 Al 3.1520 Ang. Really at: 7.0197 11.9128 18.2472
10 Al 3.1520 Ang. Really at: 7.0197 -0.0000 18.2472
Neighbors of: 11 Al at: 5.6158 2.9783 22.8090
12 Al 2.7297 Ang. Really at: 9.8276 5.9564 22.8090
12 Al 2.7297 Ang. Really at: 1.4040 5.9564 22.8090
12 Al 2.7297 Ang. Really at: 9.8276 -0.0000 22.8090
12 Al 2.7297 Ang. Really at: 1.4040 -0.0000 22.8090
9 Al 2.8346 Ang. Really at: 2.8079 2.9783 18.2472
10 Al 2.9771 Ang. Really at: 7.0197 5.9564 18.2472
10 Al 2.9771 Ang. Really at: 7.0197 -0.0000 18.2472
11 Al 3.1520 Ang. Really at: 5.6158 8.9347 22.8090
11 Al 3.1520 Ang. Really at: 5.6158 -2.9782 22.8090
Neighbors of: 12 Al at: 9.8276 5.9564 22.8090
11 Al 2.7297 Ang. Really at: 5.6158 2.9783 22.8090
11 Al 2.7297 Ang. Really at: 14.0394 2.9783 22.8090
11 Al 2.7297 Ang. Really at: 5.6158 8.9347 22.8090
11 Al 2.7297 Ang. Really at: 14.0394 8.9347 22.8090
10 Al 2.8346 Ang. Really at: 7.0197 5.9564 18.2472
9 Al 2.9771 Ang. Really at: 11.2315 2.9783 18.2472
9 Al 2.9771 Ang. Really at: 11.2315 8.9347 18.2472
12 Al 3.1520 Ang. Really at: 9.8276 11.9128 22.8090
12 Al 3.1520 Ang. Really at: 9.8276 -0.0000 22.8090
Neighbors of: 1 Al at: 4.2118 5.9564 0.0000
2 Al 2.7297 Ang. Really at: 0.0000 2.9783 0.0000
2 Al 2.7297 Ang. Really at: 8.4237 2.9783 0.0000
2 Al 2.7297 Ang. Really at: 0.0000 8.9347 0.0000
2 Al 2.7297 Ang. Really at: 8.4237 8.9347 0.0000
4 Al 2.8346 Ang. Really at: 7.0197 5.9564 4.5618
3 Al 2.9771 Ang. Really at: 2.8079 2.9783 4.5618
3 Al 2.9771 Ang. Really at: 2.8079 8.9347 4.5618
1 Al 3.1520 Ang. Really at: 4.2118 11.9128 0.0000
1 Al 3.1520 Ang. Really at: 4.2118 -0.0000 0.0000
Neighbors of: 2 Al at: 8.4237 2.9783 0.0000
1 Al 2.7297 Ang. Really at: 12.6355 5.9564 0.0000
1 Al 2.7297 Ang. Really at: 4.2118 5.9564 0.0000
1 Al 2.7297 Ang. Really at: 12.6355 -0.0000 0.0000
1 Al 2.7297 Ang. Really at: 4.2118 -0.0000 0.0000
3 Al 2.8346 Ang. Really at: 11.2315 2.9783 4.5618
4 Al 2.9771 Ang. Really at: 7.0197 5.9564 4.5618
4 Al 2.9771 Ang. Really at: 7.0197 -0.0000 4.5618
2 Al 3.1520 Ang. Really at: 8.4237 8.9347 0.0000
2 Al 3.1520 Ang. Really at: 8.4237 -2.9782 0.0000
Neighbors of: 3 Al at: 2.8079 2.9783 4.5618
4 Al 2.7297 Ang. Really at: 7.0197 5.9564 4.5618
4 Al 2.7297 Ang. Really at: -1.4039 5.9564 4.5618
4 Al 2.7297 Ang. Really at: 7.0197 -0.0000 4.5618
4 Al 2.7297 Ang. Really at: -1.4039 -0.0000 4.5618
2 Al 2.8346 Ang. Really at: 0.0000 2.9783 -0.0000
5 Al 2.8346 Ang. Really at: 5.6158 2.9783 9.1236
6 Al 2.9771 Ang. Really at: 1.4040 5.9564 9.1236
1 Al 2.9771 Ang. Really at: 4.2118 5.9564 -0.0000
6 Al 2.9771 Ang. Really at: 1.4040 -0.0000 9.1236
1 Al 2.9771 Ang. Really at: 4.2118 -0.0000 -0.0000
3 Al 3.1520 Ang. Really at: 2.8079 8.9347 4.5618
3 Al 3.1520 Ang. Really at: 2.8079 -2.9782 4.5618
Neighbors of: 4 Al at: 7.0197 5.9564 4.5618
3 Al 2.7297 Ang. Really at: 2.8079 2.9783 4.5618
3 Al 2.7297 Ang. Really at: 11.2315 2.9783 4.5618
3 Al 2.7297 Ang. Really at: 2.8079 8.9347 4.5618
3 Al 2.7297 Ang. Really at: 11.2315 8.9347 4.5618
1 Al 2.8346 Ang. Really at: 4.2118 5.9564 -0.0000
6 Al 2.8346 Ang. Really at: 9.8276 5.9564 9.1236
5 Al 2.9771 Ang. Really at: 5.6158 2.9783 9.1236
2 Al 2.9771 Ang. Really at: 8.4237 2.9783 -0.0000
5 Al 2.9771 Ang. Really at: 5.6158 8.9347 9.1236
2 Al 2.9771 Ang. Really at: 8.4237 8.9347 -0.0000
4 Al 3.1520 Ang. Really at: 7.0197 11.9128 4.5618
4 Al 3.1520 Ang. Really at: 7.0197 -0.0000 4.5618
Neighbors of: 5 Al at: 5.6158 2.9783 9.1236
6 Al 2.7297 Ang. Really at: 9.8276 5.9564 9.1236
6 Al 2.7297 Ang. Really at: 1.4040 5.9564 9.1236
6 Al 2.7297 Ang. Really at: 9.8276 -0.0000 9.1236
6 Al 2.7297 Ang. Really at: 1.4040 -0.0000 9.1236
8 Al 2.8346 Ang. Really at: 8.4237 2.9783 13.6854
3 Al 2.8346 Ang. Really at: 2.8079 2.9783 4.5618
4 Al 2.9771 Ang. Really at: 7.0197 5.9564 4.5618
7 Al 2.9771 Ang. Really at: 4.2118 5.9564 13.6854
4 Al 2.9771 Ang. Really at: 7.0197 -0.0000 4.5618
7 Al 2.9771 Ang. Really at: 4.2118 -0.0000 13.6854
5 Al 3.1520 Ang. Really at: 5.6158 8.9347 9.1236
5 Al 3.1520 Ang. Really at: 5.6158 -2.9782 9.1236
Neighbors of: 6 Al at: 9.8276 5.9564 9.1236
5 Al 2.7297 Ang. Really at: 5.6158 2.9783 9.1236
5 Al 2.7297 Ang. Really at: 14.0394 2.9783 9.1236
5 Al 2.7297 Ang. Really at: 5.6158 8.9347 9.1236
5 Al 2.7297 Ang. Really at: 14.0394 8.9347 9.1236
7 Al 2.8346 Ang. Really at: 12.6355 5.9564 13.6854
4 Al 2.8346 Ang. Really at: 7.0197 5.9564 4.5618
3 Al 2.9771 Ang. Really at: 11.2315 2.9783 4.5618
8 Al 2.9771 Ang. Really at: 8.4237 2.9783 13.6854
3 Al 2.9771 Ang. Really at: 11.2315 8.9347 4.5618
8 Al 2.9771 Ang. Really at: 8.4237 8.9347 13.6854
6 Al 3.1520 Ang. Really at: 9.8276 11.9128 9.1236
6 Al 3.1520 Ang. Really at: 9.8276 -0.0000 9.1236
Neighbors of: 7 Al at: 4.2118 5.9564 13.6854
8 Al 2.7297 Ang. Really at: 0.0000 2.9783 13.6854
8 Al 2.7297 Ang. Really at: 8.4237 2.9783 13.6854
8 Al 2.7297 Ang. Really at: 0.0000 8.9347 13.6854
8 Al 2.7297 Ang. Really at: 8.4237 8.9347 13.6854
6 Al 2.8346 Ang. Really at: 1.4040 5.9564 9.1236
10 Al 2.8346 Ang. Really at: 7.0197 5.9564 18.2472
9 Al 2.9771 Ang. Really at: 2.8079 2.9783 18.2472
5 Al 2.9771 Ang. Really at: 5.6158 2.9783 9.1236
9 Al 2.9771 Ang. Really at: 2.8079 8.9347 18.2472
5 Al 2.9771 Ang. Really at: 5.6158 8.9347 9.1236
7 Al 3.1520 Ang. Really at: 4.2118 11.9128 13.6854
7 Al 3.1520 Ang. Really at: 4.2118 -0.0000 13.6854
Neighbors of: 8 Al at: 8.4237 2.9783 13.6854
7 Al 2.7297 Ang. Really at: 12.6355 5.9564 13.6854
7 Al 2.7297 Ang. Really at: 4.2118 5.9564 13.6854
7 Al 2.7297 Ang. Really at: 12.6355 -0.0000 13.6854
7 Al 2.7297 Ang. Really at: 4.2118 -0.0000 13.6854
9 Al 2.8346 Ang. Really at: 11.2315 2.9783 18.2472
5 Al 2.8346 Ang. Really at: 5.6158 2.9783 9.1236
6 Al 2.9771 Ang. Really at: 9.8276 5.9564 9.1236
10 Al 2.9771 Ang. Really at: 7.0197 5.9564 18.2472
6 Al 2.9771 Ang. Really at: 9.8276 -0.0000 9.1236
10 Al 2.9771 Ang. Really at: 7.0197 -0.0000 18.2472
8 Al 3.1520 Ang. Really at: 8.4237 8.9347 13.6854
8 Al 3.1520 Ang. Really at: 8.4237 -2.9782 13.6854
Neighbors of: 9 Al at: 2.8079 2.9783 18.2472
10 Al 2.7297 Ang. Really at: 7.0197 5.9564 18.2472
10 Al 2.7297 Ang. Really at: -1.4039 5.9564 18.2472
10 Al 2.7297 Ang. Really at: 7.0197 -0.0000 18.2472
10 Al 2.7297 Ang. Really at: -1.4039 -0.0000 18.2472
8 Al 2.8346 Ang. Really at: 0.0000 2.9783 13.6854
11 Al 2.8346 Ang. Really at: 5.6158 2.9783 22.8090
12 Al 2.9771 Ang. Really at: 1.4040 5.9564 22.8090
7 Al 2.9771 Ang. Really at: 4.2118 5.9564 13.6854
12 Al 2.9771 Ang. Really at: 1.4040 -0.0000 22.8090
7 Al 2.9771 Ang. Really at: 4.2118 -0.0000 13.6854
9 Al 3.1520 Ang. Really at: 2.8079 8.9347 18.2472
9 Al 3.1520 Ang. Really at: 2.8079 -2.9782 18.2472
Neighbors of: 10 Al at: 7.0197 5.9564 18.2472
9 Al 2.7297 Ang. Really at: 2.8079 2.9783 18.2472
9 Al 2.7297 Ang. Really at: 11.2315 2.9783 18.2472
9 Al 2.7297 Ang. Really at: 2.8079 8.9347 18.2472
9 Al 2.7297 Ang. Really at: 11.2315 8.9347 18.2472
7 Al 2.8346 Ang. Really at: 4.2118 5.9564 13.6854
12 Al 2.8346 Ang. Really at: 9.8276 5.9564 22.8090
11 Al 2.9771 Ang. Really at: 5.6158 2.9783 22.8090
8 Al 2.9771 Ang. Really at: 8.4237 2.9783 13.6854
11 Al 2.9771 Ang. Really at: 5.6158 8.9347 22.8090
8 Al 2.9771 Ang. Really at: 8.4237 8.9347 13.6854
10 Al 3.1520 Ang. Really at: 7.0197 11.9128 18.2472
10 Al 3.1520 Ang. Really at: 7.0197 -0.0000 18.2472
Neighbors of: 11 Al at: 5.6158 2.9783 22.8090
12 Al 2.7297 Ang. Really at: 9.8276 5.9564 22.8090
12 Al 2.7297 Ang. Really at: 1.4040 5.9564 22.8090
12 Al 2.7297 Ang. Really at: 9.8276 -0.0000 22.8090
12 Al 2.7297 Ang. Really at: 1.4040 -0.0000 22.8090
9 Al 2.8346 Ang. Really at: 2.8079 2.9783 18.2472
10 Al 2.9771 Ang. Really at: 7.0197 5.9564 18.2472
10 Al 2.9771 Ang. Really at: 7.0197 -0.0000 18.2472
11 Al 3.1520 Ang. Really at: 5.6158 8.9347 22.8090
11 Al 3.1520 Ang. Really at: 5.6158 -2.9782 22.8090
Neighbors of: 12 Al at: 9.8276 5.9564 22.8090
11 Al 2.7297 Ang. Really at: 5.6158 2.9783 22.8090
11 Al 2.7297 Ang. Really at: 14.0394 2.9783 22.8090
11 Al 2.7297 Ang. Really at: 5.6158 8.9347 22.8090
11 Al 2.7297 Ang. Really at: 14.0394 8.9347 22.8090
10 Al 2.8346 Ang. Really at: 7.0197 5.9564 18.2472
9 Al 2.9771 Ang. Really at: 11.2315 2.9783 18.2472
9 Al 2.9771 Ang. Really at: 11.2315 8.9347 18.2472
12 Al 3.1520 Ang. Really at: 9.8276 11.9128 22.8090
12 Al 3.1520 Ang. Really at: 9.8276 -0.0000 22.8090
This diff is collapsed.
12
1 0.024869 0.000050 0.240876
2 0.024882 0.000155 0.240837
3 -0.022063 -0.000241 0.005142
4 -0.022119 0.000053 0.005183
5 -0.009307 -0.000269 -0.108118
6 -0.009281 0.000053 -0.108103
7 0.010073 0.000053 0.110455
8 0.009980 -0.000300 0.110415
9 0.022038 0.000320 -0.007501
10 0.021734 0.000053 -0.007276
11 -0.026509 -0.000181 -0.248155
12 -0.026503 0.000050 -0.248165
37
1 -0.279712 0.000000 0.000000 0.031250
2 -0.186475 0.000000 0.000000 0.031250
3 -0.093237 0.000000 0.000000 0.031250
4 0.000000 0.000000 0.000000 0.015625
5 0.372949 0.000000 0.000000 0.015625
6 -0.279712 0.131857 0.000000 0.031250
7 -0.186475 0.131857 0.000000 0.031250
8 -0.093237 0.131857 0.000000 0.031250
9 0.000000 0.131857 0.000000 0.031250
10 0.093237 0.131857 0.000000 0.031250
11 0.186475 0.131857 0.000000 0.031250
12 0.279712 0.131857 0.000000 0.031250
13 0.372949 0.131857 0.000000 0.031250
14 -0.279712 0.263715 0.000000 0.031250
15 -0.186475 0.263715 0.000000 0.031250
16 -0.093237 0.263715 0.000000 0.031250
17 0.000000 0.263715 0.000000 0.031250
18 0.093237 0.263715 0.000000 0.031250
19 0.186475 0.263715 0.000000 0.031250
20 0.279712 0.263715 0.000000 0.031250
21 0.372949 0.263715 0.000000 0.031250
22 -0.279712 0.395572 0.000000 0.031250
23 -0.186475 0.395572 0.000000 0.031250
24 -0.093237 0.395572 0.000000 0.031250
25 0.000000 0.395572 0.000000 0.031250
26 0.093237 0.395572 0.000000 0.031250
27 0.186475 0.395572 0.000000 0.031250
28 0.279712 0.395572 0.000000 0.031250
29 0.372949 0.395572 0.000000 0.031250
30 -0.279712 0.527430 0.000000 0.015625
31 -0.186475 0.527430 0.000000 0.015625
32 -0.093237 0.527430 0.000000 0.015625
33 0.000000 0.527430 0.000000 0.015625
34 0.093237 0.527430 0.000000 0.015625
35 0.186475 0.527430 0.000000 0.015625
36 0.279712 0.527430 0.000000 0.015625
37 0.372949 0.527430 0.000000 0.015625
This diff is collapsed.
4.457602528 0.000000000 0.000000000
0.000000000 3.152000000 0.000000000
0.000000000 0.000000000 30.000000000
12
1 13 0.499999941 1.000000000 0.000000000
1 13 1.000000779 0.500007614 0.000000000
1 13 0.333333443 0.500007614 0.080466667
1 13 0.833333160 1.000000000 0.080466667
1 13 0.666668008 0.500007614 0.160933333
1 13 1.166667725 1.000000000 0.160933333
1 13 0.499999941 1.000000000 0.241400000
1 13 1.000000779 0.500007614 0.241400000
1 13 0.333333443 0.500007614 0.321866667
1 13 0.833333160 1.000000000 0.321866667
1 13 0.666668008 0.500007614 0.402333333
1 13 1.166667725 1.000000000 0.402333333
8.423651308 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
0.000000000 5.956419119 0.000000000 0.000000000 0.000000000 0.000000000
0.000000000 0.000000000 56.691806333 0.000000000 0.000000000 0.000000000
12
1 13 4.211825155 5.956419119 0.000000000 0.000000000 0.000000000 0.000000000
1 13 8.423657869 2.978254913 0.000000000 0.000000000 0.000000000 0.000000000
1 13 2.807884696 2.978254913 4.561800683 0.000000000 0.000000000 0.000000000
1 13 7.019707962 5.956419119 4.561800683 0.000000000 0.000000000 0.000000000
1 13 5.615778841 2.978254913 9.123601366 0.000000000 0.000000000 0.000000000
1 13 9.827602107 5.956419119 9.123601366 0.000000000 0.000000000 0.000000000
1 13 4.211825155 5.956419119 13.685402049 0.000000000 0.000000000 0.000000000
1 13 8.423657869 2.978254913 13.685402049 0.000000000 0.000000000 0.000000000
1 13 2.807884696 2.978254913 18.247202732 0.000000000 0.000000000 0.000000000
1 13 7.019707962 5.956419119 18.247202732 0.000000000 0.000000000 0.000000000
1 13 5.615778841 2.978254913 22.809003415 0.000000000 0.000000000 0.000000000
1 13 9.827602107 5.956419119 22.809003415 0.000000000 0.000000000 0.000000000
Allocation summary at 2016/07/07 09:12:07.828 +02:00
Present memory all nodes : 0.000000 MB
Added peak mem all nodes : 0.000000 MB
Min peak memory in a node: 0.000000 MB
Max peak memory in a node: 0.000000 MB
Maximum peak of memory occurred in node: 0
Present memory allocation: 0.000000 MB
Maximum memory allocation: 0.000000 MB
Occurred after allocating:
In routine:
Allocation summary at 2016/07/07 09:12:07.831 +02:00
Present memory all nodes : 0.000000 MB
Added peak mem all nodes : 0.000000 MB
Min peak memory in a node: 0.000000 MB
Max peak memory in a node: 0.000000 MB
Maximum peak of memory occurred in node: 2
Present memory allocation: 0.000000 MB
Maximum memory allocation: 0.000000 MB
Occurred after allocating:
In routine:
urred after allocating:
In routine:
timer: Number of nodes = 8
timer: Busiest calculating node was node = 1
timer: Times refer to node = 1
timer: Total elapsed wall-clock time (sec) = 58.588
timer: CPU times (sec):
Calc: Sum, Avge, myNode, Avg/Max = 468.079 58.510 58.610 0.998
No communications time available. Compile with -DMPI_TIMING
Tot: Sum, Avge, myNode, Avg/Max = 468.079 58.510 58.610 0.998
Program times printed if > 0.000E+00 of total
Program Calls Prg.com Prg.com Prg.tot Prg.tot Nod.avg
/Tot.com /Tot.tot/Nod.max
siesta 1 0.000 0.0000 58.610 1.0000 0.998
Setup 1 0.000 0.0000 0.425 0.0073 0.994
IterGeom 1 0.000 0.0000 58.113 0.9915 0.998
state_init 1 0.000 0.0000 0.291 0.0050 0.968
hsparse 1 0.000 0.0000 0.017 0.0003 0.810
overlap 1 0.000 0.0000 0.183 0.0031 0.986
Setup_H0 1 0.000 0.0000 3.826 0.0653 1.000
naefs 2 0.000 0.0000 0.002 0.0000 0.624
MolMec 2 0.000 0.0000 0.001 0.0000 0.125
kinefsm 2 0.000 0.0000 0.184 0.0031 0.972
nlefsm 2 0.000 0.0000 1.433 0.0244 0.818
DHSCF_Init 1 0.000 0.0000 2.724 0.0465 0.935
DHSCF1 1 0.000 0.0000 0.115 0.0020 0.987
INITMESH 3 0.000 0.0000 0.212 0.0036 0.493
DHSCF2 1 0.000 0.0000 2.608 0.0445 0.932
REMESH 1 0.000 0.0000 0.506 0.0086 0.717
SPLOAD 2 0.000 0.0000 0.212 0.0036 0.493
REORD 5 0.000 0.0000 0.001 0.0000 0.624
PHION 1 0.000 0.0000 1.071 0.0183 0.682
COMM_BSC 35 0.000 0.0000 0.728 0.0124 0.536
POISON 17 0.000 0.0000 0.804 0.0137 0.985
fft 34 0.000 0.0000 0.757 0.0129 0.987
IterSCF 15 0.000 0.0000 49.745 0.8488 0.998
setup_H 15 0.000 0.0000 19.843 0.3386 1.000
DHSCF 16 0.000 0.0000 22.749 0.3881 0.980
DHSCF3 16 0.000 0.0000 21.141 0.3607 1.000
rhoofd 16 0.000 0.0000 10.373 0.1770 0.950
cellXC 16 0.000 0.0000 0.566 0.0097 0.988
vmat 16 0.000 0.0000 8.671 0.1479 0.997
compute_dm 15 0.000 0.0000 29.581 0.5047 0.997
diagon 15 0.000 0.0000 29.344 0.5007 0.997
c-eigval 555 0.000 0.0000 13.957 0.2381 0.994
c-buildHS 555 0.000 0.0000 0.172 0.0029 0.653
cdiag 1110 0.000 0.0000 28.297 0.4828 0.990
cdiag1 1110 0.000 0.0000 0.865 0.0148 0.790
cdiag2 1110 0.000 0.0000 3.576 0.0610 0.942
cdiag3 1110 0.000 0.0000 22.031 0.3759 0.980
cdiag4 1110 0.000 0.0000 0.643 0.0110 0.895
c-eigvec 555 0.000 0.0000 14.805 0.2526 0.991
c-buildD 555 0.000 0.0000 0.526 0.0090 0.833
MIXER 14 0.000 0.0000 0.033 0.0006 0.909
WriteDM 15 0.000 0.0000 0.308 0.0053 0.988
PostSCF 1 0.000 0.0000 4.230 0.0722 1.000
DHSCF4 1 0.000 0.0000 1.607 0.0274 0.782
dfscf 1 0.000 0.0000 1.325 0.0226 0.750
overfsm 1 0.000 0.0000 0.012 0.0002 0.813
No communications time available. Compile with -DMPI_TIMING
Definitions:
Program: Name of a time-profiled routine (or code section)
Calls: Number of profiled calls to a program
Prg.com: CPU time in communications in one program in one node
Tot.com: CPU time in communications in all progs. in one node
Prg.tot: total CPU time in one program in one node
Tot.tot: total CPU time in all programs in one node
Nod.avg: average calculation time in one program across nodes
Nod.max: maximum calculation time in one program across nodes
Calculation time: CPU time excluding communications
This diff is collapsed.
-673.236187242295
The above number is the electronic (free)energy: -681.761151265801
Plus the pressure : 1.359545368028931E-005 ( 0.200000000000000 GPa)
times the orbital volume (in Bohr**3): 46086.6104003404
-673.236189344944
The above number is the electronic (free) harris energy:
-681.761153368450
Plus the pressure : 1.359545368028931E-005 ( 0.200000000000000 GPa)
times the orbital volume (in Bohr**3): 46086.6104003404
Start of run 0.000
-------------- end of scf step 8.155
-------------- end of scf step 11.448
-------------- end of scf step 14.731
-------------- end of scf step 18.033
-------------- end of scf step 21.329
-------------- end of scf step 24.617
-------------- end of scf step 27.906
-------------- end of scf step 31.197
-------------- end of scf step 34.494
-------------- end of scf step 37.797
-------------- end of scf step 41.099
-------------- end of scf step 44.395
-------------- end of scf step 47.685
-------------- end of scf step 50.976
-------------- end of scf step 54.276
--- end of geometry step 58.532
End of run 58.613
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