diff --git a/.gitlab-ci.yml b/.gitlab-ci.yml
index cba8d4c8e012f47421127ab5eb2484a3f6e86782..0be96814d8b2b438630a9b2889d484ec1e8072c9 100644
--- a/.gitlab-ci.yml
+++ b/.gitlab-ci.yml
@@ -39,10 +39,13 @@ stages:
# to be implemented ...
# pkkprime stages
- build_pkkprime
- # run and verift stages not defined yet
+ # run and verify stages not defined yet
# rhoq stages
- build_rhoq
- # run and verift stages not defined yet
+ # run and verify stages not defined yet
+ # kkrnano stages
+ - build_kkrnano
+ - run_kkrnano
###############################################################################
@@ -72,12 +75,14 @@ include:
- tests/gitlab-ci/build_pkkprime.yml
- tests/gitlab-ci/build_voronoi.yml
- tests/gitlab-ci/build_rhoq.yml
+ - tests/gitlab-ci/build_kkrnano.yml
### 2. run tests ###
- tests/gitlab-ci/run_kkrhost.yml
- tests/gitlab-ci/run_kkrimp.yml
#- tests/gitlab-ci/run_kkrsusc.yml
#- tests/gitlab-ci/run_pkkprime.yml
- tests/gitlab-ci/run_voronoi.yml
+ - tests/gitlab-ci/run_kkrnano.yml
### 3. verify results ###
- tests/gitlab-ci/verify_kkrhost.yml
- tests/gitlab-ci/verify_kkrimp.yml
diff --git a/source/KKRnano/regtests/tests.py b/source/KKRnano/regtests/tests.py
index 96d2a4386e54834b0ab57213c57915deee2c6e67..1181e5170c343e667f96aad4839abe1a514f2da9 100755
--- a/source/KKRnano/regtests/tests.py
+++ b/source/KKRnano/regtests/tests.py
@@ -12,7 +12,7 @@ TESTDIR = os.getcwd() ### perform the calculation in the current working directo
DECIMALS = 6 ### 8=all digits, 6 should be enough
DEFAULT_lmax = 3
DEFAULT_nranks = 1
-DEFAULT_nthreads = 1
+DEFAULT_nthreads = 4
direct = 4 ##
iterative = 3 ##
DEFAULT_solver = iterative
@@ -21,10 +21,14 @@ ShowMD5 = True
AllMPIs = 1 # 1=Yes, 0=No
HighLmax = True
testNocoSOC = True
+verbose = False
+MPIEXEC = 'mpirun' # 'srun'
def run_it(cmd):
"""Run cmd, suppressing output. Returns output from stdout and exit code"""
start_time = time.time()
+ if verbose:
+ print 'Run command "{0}"'.format(cmd)
proc = subprocess.Popen(cmd, stdout=subprocess.PIPE, close_fds=True, preexec_fn=os.setsid, shell=True)
out, err = proc.communicate()
end_time = time.time()
@@ -42,9 +46,11 @@ def get_energy(string):
else:
raise ArgumentError
-def KKRnano(inputdir, nranks=DEFAULT_nranks, nthreads=DEFAULT_nthreads, solver=DEFAULT_solver, lmax=DEFAULT_lmax, Lly=DEFAULT_Lly):
+def KKRnano(inputdir, nranks=DEFAULT_nranks, nthreads=DEFAULT_nthreads, solver=DEFAULT_solver, lmax=DEFAULT_lmax, Lly=DEFAULT_Lly, **kwargs):
"""Run KKR-calculation with input from 'inputdir' and returns the total energy"""
- #print "start KKR for", inputdir, "with lmax=",lmax, ", solver=",solver, ", nthreads=",nthreads, "nranks=",nranks
+ if verbose:
+ print "start KKR for", inputdir, "with lmax=",lmax, ", solver=",solver, ", nthreads=",nthreads, "nranks=",nranks
+ print 'test dir:', TESTDIR
out, err, tim = run_it("./clearfiles.sh")
global ShowMD5
@@ -66,9 +72,24 @@ def KKRnano(inputdir, nranks=DEFAULT_nranks, nthreads=DEFAULT_nthreads, solver=D
with open("input.conf", "a") as myfile: ## append to file
myfile.write("LLY = {0}\n".format(int(Lly)))
- out, err, tim = run_it("./kkr.exe --prepare") ### start from JM-formatted potential file
+ # add other inputs
+ for key, val in kwargs.items():
+ with open("input.conf", "a") as myfile: ## append to file
+ myfile.write("{0} = {1}\n".format(key, val))
+
+ mpirun = ''
+ if MPIEXEC=='srun':
+ mpirun = 'srun -n 1 '
+ out, err, tim = run_it(mpirun + "./kkr.exe --prepare") ### start from JM-formatted potential file
## execute the code
- out, err, tim = run_it("OMP_STACKSIZE=80M OMP_NUM_THREADS={0} mpiexec -np {1} kkr.exe".format(int(nthreads), int(nranks)))
+ mpirun = 'mpirun -np'
+ if MPIEXEC=='srun':
+ mpirun = 'srun -n'
+ out, err, tim = run_it("OMP_STACKSIZE=80M OMP_NUM_THREADS={0} ".format(int(nthreads)) + mpirun + " {0} ./kkr.exe".format(int(nranks)))
+ if verbose:
+ print 'out', out
+ print 'err', err
+ print 'tim', tim
### grep the result
total_energy = get_energy(out)
print "KKR for",inputdir," with lmax=",lmax," gives",total_energy,"Ryd",
@@ -84,65 +105,77 @@ def KKRnano(inputdir, nranks=DEFAULT_nranks, nthreads=DEFAULT_nthreads, solver=D
out, err, tim = run_it("./clearfiles.sh")
return total_energy
+######################################################################################
+
class Test_alloys(unittest.TestCase):
def test_Fe8Co8(self):
"""Test random alloy of 16 atoms"""
- Etot = -42561.17620828
+ Etot = -42561.325157
for r in range(0, AllMPIs*4+1): # nranks=[1, 2, 4, 8, 16]
self.assertAlmostEqual(KKRnano("Fe8Co8", solver=direct, nranks=2**r), Etot, DECIMALS) # about 30 seconds for nranks=1
+ # total time ~2.2min
class Test_copper(unittest.TestCase):
def test_Cu4_lmax(self):
"""Test with high lmax. Works only with -heap-arrays on ifort, 4 Cu atoms in the cubic unit cell"""
- Etot = -13219.36420827
+ Etot = -13219.3620641
for r in range(0, AllMPIs*2+1): # nranks=[1, 2, 4]
self.assertAlmostEqual(KKRnano("Cu4", solver=direct, nranks=2**r), Etot, DECIMALS)
if HighLmax:
- self.assertAlmostEqual(KKRnano("Cu4", solver=direct, lmax=4), -13219.71809004, DECIMALS)
- self.assertAlmostEqual(KKRnano("Cu4", solver=direct, lmax=5), -13219.60358021, DECIMALS) # about 30 seconds
- self.assertAlmostEqual(KKRnano("Cu4", solver=direct, lmax=6), -13219.5622359, DECIMALS) # about 60 seconds
+ self.assertAlmostEqual(KKRnano("Cu4", solver=direct, lmax=4, nranks=4), -13219.716163, DECIMALS)
+ self.assertAlmostEqual(KKRnano("Cu4", solver=direct, lmax=5, nranks=4), -13219.6016203, DECIMALS) # about 30 seconds
+ self.assertAlmostEqual(KKRnano("Cu4", solver=direct, lmax=6, nranks=4), -13219.5603038, DECIMALS) # about 60 seconds
+ # total time ~1.6min
def test_Cu1_lmax(self):
"""Test with high lmax. Works only with -heap-arrays on ifort, 1 Cu atoms in the FCC unit cell"""
- self.assertAlmostEqual(KKRnano("Cu1", solver=direct), -3308.16564382, DECIMALS) # about 2 seconds
+ self.assertAlmostEqual(KKRnano("Cu1", solver=direct, nranks=1), -3308.14107181, DECIMALS) # about 2 seconds
if HighLmax:
- self.assertAlmostEqual(KKRnano("Cu1", solver=direct, lmax=4), -3308.26672862, DECIMALS) # about 4 seconds
- self.assertAlmostEqual(KKRnano("Cu1", solver=direct, lmax=5), -3308.23074153, DECIMALS) # about 8 seconds
- self.assertAlmostEqual(KKRnano("Cu1", solver=direct, lmax=6), -3308.15897626, DECIMALS) # about 16 seconds
+ self.assertAlmostEqual(KKRnano("Cu1", solver=direct, lmax=4, nranks=1), -3308.26072261, DECIMALS) # about 4 seconds
+ self.assertAlmostEqual(KKRnano("Cu1", solver=direct, lmax=5, nranks=1), -3308.22046659, DECIMALS) # about 8 seconds
+ self.assertAlmostEqual(KKRnano("Cu1", solver=direct, lmax=6, nranks=1), -3308.15010032, DECIMALS) # about 16 seconds
+ # total time ~1min
class Test_semiconductors(unittest.TestCase):
def test_GaN(self):
"""Test semiconductor in zincblende structure with 2 vacancy cells"""
- Etot = -3990.85752538
+ Etot = -3990.8515006
for r in range(0, AllMPIs*2+1): # nranks=[4, 2, 1]
self.assertAlmostEqual(KKRnano("GaN", solver=direct, nranks=2**(2-r)), Etot, DECIMALS) # about 80 seconds
+ # total time ~4.6min
def test_Si(self):
"""Test semiconductor in diamond structure with 2 vacancy cells"""
- Etot = -1155.68470407
+ Etot = -1155.68952256
for r in range(0, AllMPIs*2+1): # nranks=[1, 2, 4]
self.assertAlmostEqual(KKRnano("Si", solver=direct, nranks=2**r), Etot, DECIMALS) # about a minute
-
-# def test_ZnO(self):
-# """Test semiconductor in wurzite structure with 4 vacancy cells and voro_weights"""
-# Etot = -7405.77074357 ## test iterative solver (solver=3, default) without and with MPI
-# for r in range(0, AllMPIs*3+1): # nranks=[1, 2, 4, 8]
-# self.assertAlmostEqual(KKRnano("ZnO", nranks=2**r), Etot, DECIMALS)
-#
-# Etot = -7405.77074351
-# for r in range(0, AllMPIs*3+1): # nranks=[1, 2, 4, 8]
-# self.assertAlmostEqual(KKRnano("ZnO", solver=direct, nranks=2**r), Etot, DECIMALS)
-# ### Lloyd formula
-# self.assertAlmostEqual(KKRnano("ZnO", solver=direct, nranks=8, Lly=1), -7405.74826372, DECIMALS)
-# self.assertAlmostEqual(KKRnano("ZnO", nranks=8, Lly=1), -7405.74826372, DECIMALS)
+ # total time ~1.5min
+
+ def test_ZnO(self):
+ """Test semiconductor in wurzite structure with 4 vacancy cells and voro_weights"""
+ Etot = -7405.77043939 ## test iterative solver (solver=3, default) without and with MPI
+ for r in range(0, AllMPIs*3+1): # nranks=[1, 2, 4, 8]
+ self.assertAlmostEqual(KKRnano("ZnO", nranks=2**r), Etot, DECIMALS)
+
+ for r in range(0, AllMPIs*3+1): # nranks=[1, 2, 4, 8]
+ self.assertAlmostEqual(KKRnano("ZnO", solver=direct, nranks=2**r), Etot, DECIMALS)
+ ### Lloyd formula
+ # broken because of error message "Lloyd's formula and num_local_atoms > 1 not supported."
+ # this seems to work only if we have one MPI rank per atom
+ # i.e. put "num_atom_procs = 8" into the input.conf
+ Etot = -7405.75215722
+ self.assertAlmostEqual(KKRnano("ZnO", solver=direct, nranks=8, Lly=1, num_atom_procs=8), Etot, DECIMALS)
+ self.assertAlmostEqual(KKRnano("ZnO", nranks=8, Lly=1, num_atom_procs=8), Etot, DECIMALS)
+ # total time ~1.5min
class Test_nocosocmaterials(unittest.TestCase):
def test_MnGeB20(self):
"""Test chiral magnet MnGe B20 structure (8 atoms in unit cell)"""
- Etot = -26017.23757851
+ Etot = -26017.1505286
if testNocoSOC:
- self.assertAlmostEqual(KKRnano("MnGeB20", solver=direct, nranks=8), Etot, DECIMALS) # takes longer than other tests
+ self.assertAlmostEqual(KKRnano("MnGeB20", solver=direct, nranks=8), Etot, DECIMALS) # takes longer than other tests, ~3 mins
self.assertAlmostEqual(KKRnano("MnGeB20", solver=iterative, nranks=4), Etot, DECIMALS) # takes longer than other tests
+ # total time ~6min
unittest.main()
diff --git a/tests/gitlab-ci/build_kkrnano.yml b/tests/gitlab-ci/build_kkrnano.yml
new file mode 100644
index 0000000000000000000000000000000000000000..93c488f1c13cf363a3895cf8cbfbaaab43f61607
--- /dev/null
+++ b/tests/gitlab-ci/build_kkrnano.yml
@@ -0,0 +1,21 @@
+build_kkrnano:intel:hybrid:
+ stage: build_kkrnano
+ tags:
+ - docker-executor
+ script:
+ # compile code
+ - cd source/KKRnano/source && mkdir -p build
+ - make -j4 PLATFORM=ifort SMP=openmp
+ - cp kkr.exe ../regtests/kkr.exe
+ artifacts:
+ paths:
+ - source/KKRnano/regtests/kkr.exe
+ expire_in: 1 day
+ only:
+ - schedules
+ - triggers
+ - web
+ - master
+ - develop
+ - kkrnano-activate-tests
+ - kkrnano-chebyshev-tfQMRgpu
diff --git a/tests/gitlab-ci/run_kkrnano.yml b/tests/gitlab-ci/run_kkrnano.yml
new file mode 100644
index 0000000000000000000000000000000000000000..5036bddea468ff80caee49cd261b97e54e4cc930
--- /dev/null
+++ b/tests/gitlab-ci/run_kkrnano.yml
@@ -0,0 +1,127 @@
+run_kkrnano:intel:Cu1:
+ stage: run_kkrnano
+ tags:
+ - docker-executor
+ script:
+ - cd source/KKRnano/regtests
+ - mkdir -p test_Cu1; cd test_Cu1; ln -s ../* .
+ - ls -la
+ - ls -la ..
+ - python2.7 ./tests.py Test_copper.test_Cu1_lmax
+ artifacts:
+ paths:
+ - source/KKRnano/regtests/test_Cu1
+ expire_in: 1 day
+ only:
+ - schedules
+ - triggers
+ - web
+ - master
+ - develop
+ - kkrnano-activate-tests
+ - kkrnano-chebyshev-tfQMRgpu
+
+run_kkrnano:intel:Cu4:
+ stage: run_kkrnano
+ tags:
+ - docker-executor
+ script:
+ - cd source/KKRnano/regtests
+ - mkdir -p test_Cu4; cd test_Cu4; ln -s ../* .
+ - python2.7 ./tests.py Test_copper.test_Cu4_lmax
+ artifacts:
+ paths:
+ - source/KKRnano/regtests/test_Cu4
+ expire_in: 1 day
+ only:
+ - schedules
+ - triggers
+ - web
+ - master
+ - develop
+ - kkrnano-activate-tests
+ - kkrnano-chebyshev-tfQMRgpu
+
+run_kkrnano:intel:GaN:
+ stage: run_kkrnano
+ tags:
+ - docker-executor
+ script:
+ - cd source/KKRnano/regtests
+ - mkdir -p test_GaN; cd test_GaN; ln -s ../* .
+ - python2.7 ./tests.py Test_semiconductors.test_GaN
+ artifacts:
+ paths:
+ - source/KKRnano/regtests/test_GaN
+ expire_in: 1 day
+ only:
+ - schedules
+ - triggers
+ - web
+ - master
+ - develop
+ - kkrnano-activate-tests
+ - kkrnano-chebyshev-tfQMRgpu
+
+run_kkrnano:intel:Si:
+ stage: run_kkrnano
+ tags:
+ - docker-executor
+ script:
+ - cd source/KKRnano/regtests
+ - mkdir -p test_Si; cd test_Si; ln -s ../* .
+ - python2.7 ./tests.py Test_semiconductors.test_Si
+ artifacts:
+ paths:
+ - source/KKRnano/regtests/test_Si
+ expire_in: 1 day
+ only:
+ - schedules
+ - triggers
+ - web
+ - master
+ - develop
+ - kkrnano-activate-tests
+ - kkrnano-chebyshev-tfQMRgpu
+
+run_kkrnano:intel:ZnO:
+ stage: run_kkrnano
+ tags:
+ - docker-executor
+ script:
+ - cd source/KKRnano/regtests
+ - mkdir -p test_ZnO; cd test_ZnO; ln -s ../* .
+ - python2.7 ./tests.py Test_semiconductors.test_ZnO
+ artifacts:
+ paths:
+ - source/KKRnano/regtests/test_ZnO
+ expire_in: 1 day
+ only:
+ - schedules
+ - triggers
+ - web
+ - master
+ - develop
+ - kkrnano-activate-tests
+ - kkrnano-chebyshev-tfQMRgpu
+
+run_kkrnano:intel:MnGeB20:
+ stage: run_kkrnano
+ tags:
+ - docker-executor
+ script:
+ - cd source/KKRnano/regtests
+ - mkdir -p test_MnGeB20; cd test_MnGeB20; ln -s ../* .
+ - python2.7 ./tests.py Test_nocosocmaterials.test_MnGeB20
+ artifacts:
+ paths:
+ - source/KKRnano/regtests/test_MnGeB20
+ expire_in: 1 day
+ only:
+ - schedules
+ - triggers
+ - web
+ - master
+ - develop
+ - kkrnano-activate-tests
+ - kkrnano-chebyshev-tfQMRgpu