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Commit a34347b9 authored by Philipp Rüssmann's avatar Philipp Rüssmann
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Activate test for constrining fields

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tests/KKRhost/test_inputs/test_25_Bconstr/reference/bconstr_out.dat
+ 2
− 2
View file @ a34347b9
# bconstr_x [Ry], bconstr_y [Ry], bconstr_z [Ry], m_spin [mu_B]
7.77326263E-03 7.38931126E-13 -7.77326263E-03 2.20967361E+00
-7.77326263E-03 -7.38929243E-13 -7.77326263E-03 2.20967361E+00
7.77325573E-03 7.38931747E-13 -7.77325573E-03 2.20967338E+00
-7.77325573E-03 -7.38932742E-13 -7.77325573E-03 2.20967338E+00
tests/KKRhost/test_inputs/test_25_Bconstr/reference/out → tests/KKRhost/test_inputs/test_25_Bconstr/reference/out_kkr
+ 26
− 10
View file @ a34347b9
iffcluster0501: Using InfiniBand for MPI communication.
iffcluster0501: Using InfiniBand for MPI communication.
iffcluster0501: Using InfiniBand for MPI communication.
iffcluster0501: Using InfiniBand for MPI communication.
iffcluster0501: Using InfiniBand for MPI communication.
iffcluster0501: Using InfiniBand for MPI communication.
iffcluster0501: Using InfiniBand for MPI communication.
iffcluster0501: Using InfiniBand for MPI communication.
iffcluster0501: Using InfiniBand for MPI communication.
iffcluster0501: Using InfiniBand for MPI communication.
iffcluster0501: Using InfiniBand for MPI communication.
iffcluster0501: Using InfiniBand for MPI communication.
iffcluster0501: Using InfiniBand for MPI communication.
iffcluster0501: Using InfiniBand for MPI communication.
iffcluster0501: Using InfiniBand for MPI communication.
iffcluster0501: Using InfiniBand for MPI communication.
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!!! Most output written to output.myrank.txt files !!!
!!! please check these files as well !!!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
Screened Korringa-Kohn-Rostoker Electronic Structure Code
for Bulk and Interfaces
Juelich-Munich 2001 - 2018
Juelich-Munich 2001 - 2021
Code version: v3.1-1756-g658ea893
Code version: v3.1-1785-g693046e
Compile options: intel mpi
serial number for files: JuKKR_v3.1-1756-g658ea893_intel_20210720193451
Number of MPI ranks used: 64
serial number for files: JuKKR_v3.1-1785-g693046e_intel_20210809231657
Number of MPI ranks used: 16
*******************************************************************************
......@@ -18,11 +34,11 @@
++++++++++++++++++++++++++++++++++++++++++++++++++++++
+++ SCF ITERATIONS START +++
++++++++++++++++++++++++++++++++++++++++++++++++++++++
started on 2021/ 7/20 at 19:34:52
started on 2021/ 8/ 9 at 23:16:58
Total RMS(angles) [deg]: 0.000000
Ne spin dn Ne spin up m_spin m_orb spin dn spin up
TOT 2.89516353 5.10483691 2.2097 0.1842 0.1185 -0.0292
TOT 2.89516353 5.10483691 2.2097 -0.1003 0.0030 -0.0084
TOT 2.89516353 5.10483691 2.2097 0.0632 0.0838 -0.0206
TOT 2.89516353 5.10483691 2.2097 0.0632 0.0838 -0.0206
ITERATION 1 charge neutrality in unit cell = 0.000000
TOTAL mag. moment in unit cell = 4.419347
new E FERMI 0.7019852061 DOS(E_F) = 20.957174
......@@ -32,9 +48,9 @@ TOTAL ENERGY in ryd. : -5082.22756134
++++++ SCF ITERATION CONVERGED ++++++
*******************************************************************************
Iteration finished on 2021/ 7/20 at 19:34:56
Iteration finished on 2021/ 8/ 9 at 23:17:13
-------------------MEMORY CONSUMPTION REPORT-----------------------
257 allocations and 370 deallocations, remaining memory(B):-13691642
Memory occupation peak: 87406 kB
400 allocations and 512 deallocations, remaining memory(B):-11141506
Memory occupation peak: 89897 kB
For the array: "lorbit_onel" in routine "calc_orbitalmoment"
-----------------END MEMORY CONSUMPTION REPORT---------------------
tests/KKRhost/test_inputs/test_25_Bconstr/reference/output.0.txt
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− 16
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# serial: JuKKR_v3.1-1756-g658ea893_intel_20210720193451
# serial: JuKKR_v3.1-1785-g693046e_intel_20210809231657
Screened Korringa-Kohn-Rostoker Electronic Structure Code
for Bulk and Interfaces
Juelich-Munich 2001 - 2018
Juelich-Munich 2001 - 2021
Code version: v3.1-1756-g658ea893
Code version: v3.1-1785-g693046e
Compile options: intel mpi
serial number for files: JuKKR_v3.1-1756-g658ea893_intel_20210720193451
Number of MPI ranks used: 64
serial number for files: JuKKR_v3.1-1785-g693046e_intel_20210809231657
Number of MPI ranks used: 16
*******************************************************************************
......@@ -144,7 +144,7 @@ SITE BASIS VECTORS THETA PHI CPA OCC KAOEZ
---+---+-------+---+---+---+-------+---+---------------------------------------
---+---------------------------------------------------------------------------
NSTEPS
100
1
---+---------------------------------------------------------------------------
I12=" "
I13="potential "
......@@ -315,8 +315,8 @@ CLSGEN_TB: Atom 2 Refpot 1 Rmtref 2.3200000 Vref 8.0000000 TB-cluster 1
<#Fe26 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: JuKKR_v
<#Fe26 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: JuKKR_v
<#Fe26 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: JuKKR_v
Doing calculation with potential: 8550c22e5ff21ddd64e6e91faf087b93 potential
Doing calculation with shapefun: ce34783ef30065813552ba8e55df7018 shapefun
Doing calculation with potential: MD5 (potential) = 8550c22e5ff21ddd64e6e91faf087b93
Doing calculation with shapefun: MD5 (shapefun) = ce34783ef30065813552ba8e55df7018
===============================================================================
EPATHTB: generates a complex E contour
......@@ -411,15 +411,11 @@ Doing calculation with shapefun: ce34783ef30065813552ba8e55df7018 shapefun
< KKR0 finished >
===============================================================================
create_newcomms_group_ie input: 64 32 2
create cartesian grid: 32 2 64
MPI_Cart_sub
MPI_Comm_rank
MPI_Comm_size
create_newcomms_group_ie input: 16 16 1
==================================================
MPI parallelization: use 64 ranks
create processor array of size (nat x ne) 2 x 32
nranks_at: 32, nranks_ie: 2
MPI parallelization: use 16 ranks
create processor array of size (nat x ne) 1 x 16
nranks_at: 16, nranks_ie: 1
N_E
<--------------->
^ ( | | | | | | | )
......
tests/KKRhost/test_inputs/test_25_Bconstr/reference/output.000.txt
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− 58
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# serial: JuKKR_v3.1-1756-g658ea893_intel_20210720193451
# serial: JuKKR_v3.1-1785-g693046e_intel_20210809231657
==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 1,#of points= 1
Task 1 treats points 2 to 2,#of points= 1
Task 0 treats points 1 to 2,#of points= 2
==========================================
atom: 1 NSRA: 2
==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 1,#of points= 1
Task 1 treats points 2 to 2,#of points= 1
Task 2 treats points 3 to 3,#of points= 1
Task 3 treats points 4 to 4,#of points= 1
Task 4 treats points 5 to 5,#of points= 1
Task 5 treats points 6 to 6,#of points= 1
Task 6 treats points 7 to 7,#of points= 1
Task 7 treats points 8 to 8,#of points= 1
Task 8 treats points 9 to 9,#of points= 1
Task 9 treats points 10 to 10,#of points= 1
Task 10 treats points 11 to 11,#of points= 1
Task 11 treats points 12 to 12,#of points= 1
Task 12 treats points 13 to 13,#of points= 1
Task 13 treats points 14 to 14,#of points= 1
Task 14 treats points 15 to 15,#of points= 1
Task 15 treats points 16 to 16,#of points= 1
Task 16 treats points 17 to 17,#of points= 1
Task 17 treats points 18 to 18,#of points= 1
Task 18 treats points 19 to 19,#of points= 1
Task 19 treats points 20 to 20,#of points= 1
Task 20 treats points 21 to 21,#of points= 1
Task 21 treats points 22 to 22,#of points= 1
Task 22 treats points 23 to 23,#of points= 1
Task 23 treats points 24 to 24,#of points= 1
Task 24 treats points 25 to 25,#of points= 1
Task 25 treats points 26 to 26,#of points= 1
Task 26 treats points 27 to 27,#of points= 1
Task 27 treats points 28 to 28,#of points= 1
Task 28 treats points 29 to 29,#of points= 1
Task 29 treats points 30 to 30,#of points= 1
Task 30 treats points 31 to 31,#of points= 1
Task 31 treats points 32 to 32,#of points= 1
Task 0 treats points 1 to 2,#of points= 2
Task 1 treats points 3 to 4,#of points= 2
Task 2 treats points 5 to 6,#of points= 2
Task 3 treats points 7 to 8,#of points= 2
Task 4 treats points 9 to 10,#of points= 2
Task 5 treats points 11 to 12,#of points= 2
Task 6 treats points 13 to 14,#of points= 2
Task 7 treats points 15 to 16,#of points= 2
Task 8 treats points 17 to 18,#of points= 2
Task 9 treats points 19 to 20,#of points= 2
Task 10 treats points 21 to 22,#of points= 2
Task 11 treats points 23 to 24,#of points= 2
Task 12 treats points 25 to 26,#of points= 2
Task 13 treats points 27 to 28,#of points= 2
Task 14 treats points 29 to 30,#of points= 2
Task 15 treats points 31 to 32,#of points= 2
==========================================
==> find_isave_wavefun
(maxmem given per rank for storage: 0.00MB
......@@ -46,11 +29,36 @@ Task 31 treats points 32 to 32,#of points= 1
memory demand per atom and energy point for rll, rllleft, sll and sllleft respectively: 9.75MB) <==
Number of saved wavefunctions per atom and energy: 1; save rll:T; save sll:F; save rllleft:F; save sllleft:F
energy: 1 (-0.500000000000000,1.389220682457870E-002)
energy: 2 (-0.500000000000000,6.602964357289150E-002)
atom: 2 NSRA: 2
==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 2,#of points= 2
Task 1 treats points 3 to 4,#of points= 2
Task 2 treats points 5 to 6,#of points= 2
Task 3 treats points 7 to 8,#of points= 2
Task 4 treats points 9 to 10,#of points= 2
Task 5 treats points 11 to 12,#of points= 2
Task 6 treats points 13 to 14,#of points= 2
Task 7 treats points 15 to 16,#of points= 2
Task 8 treats points 17 to 18,#of points= 2
Task 9 treats points 19 to 20,#of points= 2
Task 10 treats points 21 to 22,#of points= 2
Task 11 treats points 23 to 24,#of points= 2
Task 12 treats points 25 to 26,#of points= 2
Task 13 treats points 27 to 28,#of points= 2
Task 14 treats points 29 to 30,#of points= 2
Task 15 treats points 31 to 32,#of points= 2
==========================================
energy: 1 (-0.500000000000000,1.389220682457870E-002)
energy: 2 (-0.500000000000000,6.602964357289150E-002)
0 start tbref e-loop
TBREF: GREF for energy: 1 -0.50000000 0.01389221
==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 1,#of points= 1
Task 1 treats points 2 to 1,#of points= 0
==========================================
TBREF: GREF for energy: 2 -0.50000000 0.06602964
==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 1,#of points= 1
==========================================
===============================================================================
< KKR1a finished >
......@@ -60,10 +68,16 @@ Task 1 treats points 2 to 1,#of points= 0
Inversion algorithm used : FULL MATRIX
===============================================================================
************ IE = 1 ENERGY = -0.500000 0.013892 KMESH = 1
kkrmat k loop: 8000 2
kkrmat k loop: 8000 1
==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4000,#of points= 4000
Task 1 treats points 4001 to 8000,#of points= 4000
Task 0 treats points 1 to 8000,#of points= 8000
==========================================
Loop over points:| 0% | 20% | 40% | 60% | 80% | 100%
||||||||||||||||||||||||||||||||||||||||||||||||||||
************ IE = 2 ENERGY = -0.500000 0.066030 KMESH = 1
kkrmat k loop: 8000 1
==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 8000,#of points= 8000
==========================================
Loop over points:| 0% | 20% | 40% | 60% | 80% | 100%
||||||||||||||||||||||||||||||||||||||||||||||||||||
......@@ -72,19 +86,24 @@ Loop over points:| 0% | 20% | 40% | 60% | 80% | 100%
===============================================================================
==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 1,#of points= 1
Task 1 treats points 2 to 2,#of points= 1
Task 0 treats points 1 to 2,#of points= 2
==========================================
atom: 1
energy: 1 (-0.500000000000000,1.389220682457870E-002)
energy: 2 (-0.500000000000000,6.602964357289150E-002)
moment 0 1.5624755E+00 0.0000000E+00 1.5624745E+00
4.5000019E+01 0.0000000E+00
atom: 2
energy: 1 (-0.500000000000000,1.389220682457870E-002)
energy: 2 (-0.500000000000000,6.602964357289150E-002)
moment 0 -1.5624755E+00 0.0000000E+00 1.5624745E+00
4.5000019E+01 -1.8000000E+02
I1 In/Out THETA[deg] In/Out PHI[deg] FIXDIR[boolean] RMS(angles)[deg]
1 45.000000 45.000019 0.000000 0.000000 T 0.000000
2 45.000000 45.000019 180.000000 180.000000 T 0.000000
2 45.000000 45.000019 180.000000 -180.000000 T 0.000000
Total RMS(angles) [deg]: 0.000000
Number of constrained atoms= 2 rms for constraining fields= 4.88179591E-09
Number of constrained atoms= 2 rms for constraining fields= 0.00000000E+00
##############################################################################
l-decomposed valence charges and magnetic moments
......@@ -93,22 +112,22 @@ Number of constrained atoms= 2 rms for constraining fields= 4.88179591E-
ATOM Ne spin dn Ne spin up m_spin m_orb spin dn spin up
========================================================================
1 s = 0.31457562 0.33085531 0.0163 0.0000 0.0000 0.0000
p = 0.39659740 0.38159296 -0.0150 -0.0002 0.0042 -0.0041
d = 2.14540122 4.34976847 2.2044 0.1832 0.1151 -0.0255
f = 0.04149529 0.04275982 0.0013 0.0012 -0.0008 0.0005
p = 0.39659740 0.38159296 -0.0150 0.0000 0.0029 -0.0029
d = 2.14540122 4.34976847 2.2044 0.0634 0.0814 -0.0180
f = 0.04149529 0.04275982 0.0013 -0.0002 -0.0005 0.0003
ns -0.00290600 -0.00013965 0.0028 0.0000 0.0000 0.0000
---------------------------------------------------------------
TOT 2.89516353 5.10483691 2.2097 0.1842 0.1185 -0.0292
8.00000045 2.3938
TOT 2.89516353 5.10483691 2.2097 0.0632 0.0838 -0.0206
8.00000045 2.2729
==================================================================
2 s = 0.31457562 0.33085531 0.0163 0.0000 0.0000 0.0000
p = 0.39659740 0.38159296 -0.0150 0.0007 0.0003 0.0000
d = 2.14540122 4.34976847 2.2044 -0.0977 0.0034 -0.0074
f = 0.04149529 0.04275982 0.0013 -0.0033 -0.0007 -0.0010
p = 0.39659740 0.38159296 -0.0150 0.0000 0.0029 -0.0029
d = 2.14540122 4.34976847 2.2044 0.0634 0.0814 -0.0180
f = 0.04149529 0.04275982 0.0013 -0.0002 -0.0005 0.0003
ns -0.00290600 -0.00013965 0.0028 0.0000 0.0000 0.0000
---------------------------------------------------------------
TOT 2.89516353 5.10483691 2.2097 -0.1003 0.0030 -0.0084
8.00000045 2.1094
TOT 2.89516353 5.10483691 2.2097 0.0632 0.0838 -0.0206
8.00000045 2.2729
##############################################################################
......@@ -128,7 +147,7 @@ Number of constrained atoms= 2 rms for constraining fields= 4.88179591E-
*******************************************************************************
****** ITERATION : 1 OUT OF 100 ******
****** ITERATION : 1 OUT OF 1 ******
*******************************************************************************
Atom 1 charge in wigner seitz cell = 26.000000
......@@ -141,7 +160,7 @@ Number of constrained atoms= 2 rms for constraining fields= 4.88179591E-
ITERATION 1 charge neutrality in unit cell = 0.000000
TOTAL mag. moment in unit cell = 4.419347
old E Fermi 0.7019852120 Delta E_F = 0.59181164E-08
old E Fermi 0.7019852120 Delta E_F = 0.59181166E-08
new E FERMI 0.7019852061 DOS(E_F) = 20.957174
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
......@@ -351,14 +370,14 @@ Number of constrained atoms= 2 rms for constraining fields= 4.88179591E-
coulomb contribution : 0 1067.03705529 1 0.00000000
2 0.00000001 3 0.00000000
4 -0.00079774 5 -0.00000000
4 -0.00079774 5 0.00000000
6 0.00009008
--------------------------------------------------------------------
tot. coulomb contribution : 1067.03634763
ex.-cor. contribution : 0 -107.32093861 1 -0.00000000
2 -0.00000000 3 -0.00000000
4 0.00273490 5 0.00000000
4 0.00273490 5 -0.00000000
6 -0.00115507
--------------------------------------------------------------------
tot. ex.-cor. contribution : -107.31935878
......@@ -388,7 +407,7 @@ Number of constrained atoms= 2 rms for constraining fields= 4.88179591E-
coulomb contribution : 0 1067.03705529 1 0.00000000
2 0.00000001 3 0.00000000
4 -0.00079774 5 0.00000000
4 -0.00079774 5 -0.00000000
6 0.00009008
--------------------------------------------------------------------
tot. coulomb contribution : 1067.03634763
......
tests/KKRhost/tools/run_test_25.sh 0 → 100755
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− 0
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#!/usr/bin/env bash
cp -rL test_inputs/test_25_Bconstr/ test_run25_hybrid_1_8
export OMP_NUM_THREADS=1
cd test_run25_hybrid_1_8/
mpirun -np 8 ../../kkr.x | tee out_kkr
cd ../
tests/KKRhost/tools/test_verify_results.py
+ 10
− 0
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......@@ -223,6 +223,16 @@ class Test_features():
path00 = 'test_run24_hybrid_1_3'
standard_verify(path00+'/', rms_threshold=1*10**-7, rms_threshold_end=10**-7)
def test_25_BCONSTR(self):
path00 = 'test_run25_hybrid_1_8/'
standard_verify(path00, rms_threshold=1*10**-7, rms_threshold_end=10**-7)
# compare the output constrining field
fname = 'bconstr_out.dat'
num, text = read_file(path00+fname)
num_ref, text_ref = read_file(path00+'reference/'+fname)
#print('std', fname, std(num-num_ref))
assert std(num-num_ref)<10**-15
class Test_SOC():
"""
......
tests/gitlab-ci/run_kkrhost.yml
+ 19
− 0
View file @ a34347b9
......@@ -587,6 +587,25 @@ run_kkrhost:intel:BXCSCL_24:
- develop
- develop-kkrhost
run_kkrhost:intel:BCONSTR_25:
stage: run_kkrhost_features
tags:
- docker-executor
script:
- cd tests/KKRhost/ && ./tools/run_test_25.sh
artifacts:
paths:
- tests/KKRhost/test_run*
- build/*dyn
expire_in: 1 day
only:
- schedules
- triggers
- web
- master
- develop
- develop-kkrhost
## 2.4 integration with aiida ##
run_kkrhost:intel:aiida-kkr:
image: iffregistry.fz-juelich.de/docker-images/aiida-kkr:latest
......
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