Merge pull request #1192 from pxlxingliang/performance

dyzheng · web-flow · commit f649b38bc2e0 · 2022-08-30T17:11:13.000+08:00
test(performance): correct the reference result
diff --git a/examples/performance/P000_si16_pw/INPUT b/examples/performance/P000_si16_pw/INPUT
@@ -23,3 +23,4 @@ smearing_sigma			0.002
 #Parameters (5.Mixing)
 mixing_type		pulay
 mixing_beta		0.3
+ks_solver dav
diff --git a/examples/performance/P000_si16_pw/result.ref b/examples/performance/P000_si16_pw/result.ref
@@ -1,5 +1,5 @@
-etotref -1813.8232293743853916
-etotperatomref -113.3639518359
-totalforceref 1.114578
-totalstressref 6239.868141
-totaltimeref +72.75981
+etotref -1715.7501099576329580
+etotperatomref -107.2343818724
+totalforceref 0.004764
+totalstressref 123.790635
+totaltimeref +25.75123
diff --git a/examples/performance/P001_si32_pw/result.ref b/examples/performance/P001_si32_pw/result.ref
@@ -1,5 +1,5 @@
-etotref -3627.6469120976985323
-etotperatomref -113.3639660031
-totalforceref 0.009692
-totalstressref 6239.895699
-totaltimeref +1860.40001
+etotref -3431.5054414149067270
+etotperatomref -107.2345450442
+totalforceref 0.042611
+totalstressref 123.951439
+totaltimeref +1366.56584
diff --git a/examples/performance/P002_si64_pw/result.ref b/examples/performance/P002_si64_pw/result.ref
@@ -1,5 +1,5 @@
-etotref -7255.2941542726566695
-etotperatomref -113.3639711605
-totalforceref 0.013417
-totalstressref 6239.886155
-totaltimeref +8252.98900
+etotref -6863.0172219627384038
+etotperatomref -107.2346440932
+totalforceref 0.019341
+totalstressref 123.835879
+totaltimeref +6643.84303
diff --git a/examples/performance/P003_si128_pw/INPUT b/examples/performance/P003_si128_pw/INPUT
@@ -23,3 +23,4 @@ smearing_sigma			0.002
 #Parameters (5.Mixing)
 mixing_type		pulay
 mixing_beta		0.3
+ks_solver dav
diff --git a/examples/performance/P003_si128_pw/result.ref b/examples/performance/P003_si128_pw/result.ref
@@ -1,5 +1,5 @@
-etotref -14510.5886767288666306
-etotperatomref -113.3639740369
-totalforceref 1.106514
-totalstressref 6239.872761
-totaltimeref +10000.76349
+etotref -13726.0389580394294171
+etotperatomref -107.2346793597
+totalforceref 0.062868
+totalstressref 123.761229
+totaltimeref +9719.06052
diff --git a/examples/performance/P004_cu4_pw/result.ref b/examples/performance/P004_cu4_pw/result.ref
@@ -1,5 +1,5 @@
-etotref -19875.7846192815777613
-etotperatomref -4968.9461548204
+etotref -19875.7846192829383654
+etotperatomref -4968.9461548207
 totalforceref 0.000000
-totalstressref 60.602631
-totaltimeref +120.47825
+totalstressref 60.602616
+totaltimeref +96.08679
diff --git a/examples/performance/P005_Bi2Se2Cu2O2_pw/result.ref b/examples/performance/P005_Bi2Se2Cu2O2_pw/result.ref
@@ -1,5 +1,5 @@
-etotref -15022.5604312389677943
+etotref -15022.5604312389768893
 etotperatomref -1877.8200539049
 totalforceref 0.215792
-totalstressref 76.635660
-totaltimeref +348.56245
+totalstressref 76.635663
+totaltimeref +328.86734
diff --git a/examples/performance/P006_Ge4As8_pw/result.ref b/examples/performance/P006_Ge4As8_pw/result.ref
@@ -1,5 +1,5 @@
-etotref -9082.5979882514984638
-etotperatomref -756.8831656876
-totalforceref 5.127964
-totalstressref 38.590104
-totaltimeref +668.60615
+etotref -9082.5979151626761450
+etotperatomref -756.8831595969
+totalforceref 5.130351
+totalstressref 38.595166
+totaltimeref +590.74517
diff --git a/examples/performance/P007_H2O_pw/result.ref b/examples/performance/P007_H2O_pw/result.ref
@@ -1,5 +1,5 @@
-etotref -465.7921742342700213
-etotperatomref -155.2640580781
-totalforceref 4.075102
-totalstressref 7.660366
-totaltimeref +51.57967
+etotref -465.7921100666392249
+etotperatomref -155.2640366889
+totalforceref 4.074840
+totalstressref 7.659440
+totaltimeref +40.33883
diff --git a/examples/performance/P008_C2H6O_pw/result.ref b/examples/performance/P008_C2H6O_pw/result.ref
@@ -1,5 +1,5 @@
-etotref -668.3404404298806867
-etotperatomref -74.2600489367
-totalforceref 1630.183895
-totalstressref 417.838715
-totaltimeref +180.83038
+etotref -668.3402371764498184
+etotperatomref -74.2600263529
+totalforceref 1630.188100
+totalstressref 417.840919
+totaltimeref +143.67683
diff --git a/examples/performance/P009_32H2O_pw/result.ref b/examples/performance/P009_32H2O_pw/result.ref
@@ -1,5 +1,5 @@
-etotref -14954.9763105721995089
-etotperatomref -155.7810032351
+etotref -14954.9763107068374666
+etotperatomref -155.7810032365
 totalforceref 172.080343
-totalstressref 42.560713
-totaltimeref +2643.46596
+totalstressref 42.560716
+totaltimeref +2280.55581
diff --git a/examples/performance/P010_si2_pw/result.ref b/examples/performance/P010_si2_pw/result.ref
@@ -1,5 +1,5 @@
-etotref -214.4687637733708243
-etotperatomref -107.2343818867
-totalforceref 0.000054
-totalstressref 123.765297
-totaltimeref +89.03162
+etotref -214.4687637747962015
+etotperatomref -107.2343818874
+totalforceref 0.000064
+totalstressref 123.766236
+totaltimeref +38.95909
diff --git a/examples/performance/P100_si16_lcao/INPUT b/examples/performance/P100_si16_lcao/INPUT
@@ -9,7 +9,7 @@ pseudo_type     upf201
 
 #Parameters (2.Iteration)
 ecutwfc			100
-scf_thr				1e-8
+scf_thr				1e-6
 scf_nmax			100
 cal_force 1
 cal_stress 1
diff --git a/examples/performance/P100_si16_lcao/result.ref b/examples/performance/P100_si16_lcao/result.ref
@@ -1,5 +1,5 @@
-etotref -1807.5070138263956778
-etotperatomref -112.9691883641
-totalforceref 1.203810
-totalstressref 5529.335181
-totaltimeref +95.59393
+etotref -1713.6080222933944697
+etotperatomref -107.1005013933
+totalforceref 0.000000
+totalstressref 135.323331
+totaltimeref +42.29293
diff --git a/examples/performance/P101_si32_lcao/INPUT b/examples/performance/P101_si32_lcao/INPUT
@@ -9,7 +9,7 @@ pseudo_type     upf201
 
 #Parameters (2.Iteration)
 ecutwfc			100
-scf_thr				1e-8
+scf_thr				1e-6
 scf_nmax			100
 cal_force 1
 cal_stress 1
diff --git a/examples/performance/P101_si32_lcao/result.ref b/examples/performance/P101_si32_lcao/result.ref
@@ -1,5 +1,5 @@
-etotref -3603.7509498928329776
-etotperatomref -112.6172171842
-totalforceref 62.470368
-totalstressref 5801.799226
-totaltimeref +163.12668
+etotref -3404.7663590699248743
+etotperatomref -106.3989487209
+totalforceref 2.688768
+totalstressref 473.654463
+totaltimeref +85.40579
diff --git a/examples/performance/P102_si64_lcao/INPUT b/examples/performance/P102_si64_lcao/INPUT
@@ -9,7 +9,7 @@ pseudo_type     upf201
 
 #Parameters (2.Iteration)
 ecutwfc			100
-scf_thr				1e-8
+scf_thr				1e-6
 scf_nmax			100
 cal_force 1
 cal_stress 1
diff --git a/examples/performance/P102_si64_lcao/result.ref b/examples/performance/P102_si64_lcao/result.ref
@@ -1,5 +1,5 @@
-etotref -7221.4320750347806097
-etotperatomref -112.8348761724
-totalforceref 41.580492
-totalstressref 5627.126740
-totaltimeref +370.35803
+etotref -6835.4920909464335637
+etotperatomref -106.8045639210
+totalforceref 1.653184
+totalstressref 261.065678
+totaltimeref +173.93919
diff --git a/examples/performance/P103_si128_lcao/INPUT b/examples/performance/P103_si128_lcao/INPUT
@@ -9,7 +9,7 @@ pseudo_type     upf201
 
 #Parameters (2.Iteration)
 ecutwfc			100
-scf_thr				1e-8
+scf_thr				1e-6
 scf_nmax			100
 cal_force 1
 cal_stress 1
diff --git a/examples/performance/P103_si128_lcao/result.ref b/examples/performance/P103_si128_lcao/result.ref
@@ -1,5 +1,5 @@
-etotref -14456.8057257793589088
-etotperatomref -112.9437947327
+etotref -13696.8043910998439969
+etotperatomref -107.0062843055
 totalforceref 0.000000
-totalstressref 5539.185699
-totaltimeref +738.71161
+totalstressref 155.083293
+totaltimeref +320.39071
diff --git a/examples/performance/P104_si256_lcao/INPUT b/examples/performance/P104_si256_lcao/INPUT
@@ -9,7 +9,7 @@ pseudo_type     upf201
 
 #Parameters (2.Iteration)
 ecutwfc			100
-scf_thr				1e-8
+scf_thr				1e-6
 scf_nmax			100
 cal_force 1
 cal_stress 1
diff --git a/examples/performance/P104_si256_lcao/result.ref b/examples/performance/P104_si256_lcao/result.ref
@@ -1,5 +1,5 @@
-etotref -28916.8486261587931949
-etotperatomref -112.9564399459
-totalforceref 41.733120
-totalstressref 5552.436942
-totaltimeref +1671.58626
+etotref -27405.5761485654911667
+etotperatomref -107.0530318303
+totalforceref 6.629376
+totalstressref 176.550534
+totaltimeref +771.28715
diff --git a/examples/performance/P105_si512_lcao/INPUT b/examples/performance/P105_si512_lcao/INPUT
@@ -9,7 +9,7 @@ pseudo_type     upf201
 
 #Parameters (2.Iteration)
 ecutwfc			100
-scf_thr				1e-8
+scf_thr				1e-6
 scf_nmax			100
 cal_force 1
 cal_stress 1
diff --git a/examples/performance/P105_si512_lcao/result.ref b/examples/performance/P105_si512_lcao/result.ref
@@ -1,5 +1,5 @@
-etotref -57838.0048262096606777
-etotperatomref -112.9648531762
-totalforceref 27.819520
-totalstressref 5537.133126
-totaltimeref +2495.54754
+etotref -54826.8683728054093081
+etotperatomref -107.0837272906
+totalforceref 4.463724
+totalstressref 149.187719
+totaltimeref +2199.73302
diff --git a/examples/performance/P106_Cu4_lcao/INPUT b/examples/performance/P106_Cu4_lcao/INPUT
@@ -9,7 +9,7 @@ pseudo_type     upf201
 
 #Parameters (2.Iteration)
 ecutwfc			100
-scf_thr				1e-8
+scf_thr				1e-6
 scf_nmax			100
 cal_force 1
 cal_stress 1
diff --git a/examples/performance/P106_Cu4_lcao/result.ref b/examples/performance/P106_Cu4_lcao/result.ref
@@ -1,5 +1,5 @@
-etotref -19875.2448992901554448
+etotref -19875.2448992900463054
 etotperatomref -4968.8112248225
 totalforceref 0.000000
 totalstressref 72.135528
-totaltimeref +156.76066
+totaltimeref +57.86606
diff --git a/examples/performance/P107_Bi2Se2Cu2O2_lcao/INPUT b/examples/performance/P107_Bi2Se2Cu2O2_lcao/INPUT
@@ -9,7 +9,7 @@ pseudo_type     upf201
 
 #Parameters (2.Iteration)
 ecutwfc			100
-scf_thr				1e-8
+scf_thr				1e-6
 scf_nmax			100
 cal_force 1
 cal_stress 1
diff --git a/examples/performance/P107_Bi2Se2Cu2O2_lcao/result.ref b/examples/performance/P107_Bi2Se2Cu2O2_lcao/result.ref
@@ -1,5 +1,5 @@
-etotref -15020.6344480121842935
+etotref -15020.6344480118095817
 etotperatomref -1877.5793060015
 totalforceref 1.139258
 totalstressref 156.898124
-totaltimeref +110.65718
+totaltimeref +78.13561
diff --git a/examples/performance/P108_Ge4As8_lcao/INPUT b/examples/performance/P108_Ge4As8_lcao/INPUT
@@ -9,7 +9,7 @@ symmetry		1
 
 #Parameters (2.Iteration)
 ecutwfc			100
-scf_thr				1e-8
+scf_thr				1e-6
 scf_nmax			100
 cal_force 1
 cal_stress 1
diff --git a/examples/performance/P108_Ge4As8_lcao/result.ref b/examples/performance/P108_Ge4As8_lcao/result.ref
@@ -1,5 +1,5 @@
-etotref -9080.5795395555705909
-etotperatomref -756.7149616296
-totalforceref 5.022775
-totalstressref 41.675650
-totaltimeref +160.08277
+etotref -9080.5795179151664342
+etotperatomref -756.7149598263
+totalforceref 5.022774
+totalstressref 41.675317
+totaltimeref +103.11197
diff --git a/examples/performance/P109_H2O_lcao/INPUT b/examples/performance/P109_H2O_lcao/INPUT
@@ -8,7 +8,7 @@ symmetry                0
 
 #Parameters (2.Iteration)
 ecutwfc                 100
-scf_thr                     1e-8
+scf_thr                     1e-6
 scf_nmax                   50
 
 #Parameters (3.Basis)
diff --git a/examples/performance/P109_H2O_lcao/result.ref b/examples/performance/P109_H2O_lcao/result.ref
@@ -1,5 +1,5 @@
-etotref -466.4793575980526157
-etotperatomref -155.4931191994
-totalforceref 6.402913
-totalstressref 1.876309
-totaltimeref +17.29480
+etotref -466.4793197268618314
+etotperatomref -155.4931065756
+totalforceref 6.402360
+totalstressref 1.876446
+totaltimeref +16.16343
diff --git a/examples/performance/P110_C2H6O_lcao/INPUT b/examples/performance/P110_C2H6O_lcao/INPUT
@@ -8,7 +8,7 @@ symmetry                0
 
 #Parameters (2.Iteration)
 ecutwfc                 100
-scf_thr                     1e-8
+scf_thr                     1e-6
 scf_nmax                   50
 
 #Parameters (3.Basis)
diff --git a/examples/performance/P110_C2H6O_lcao/result.ref b/examples/performance/P110_C2H6O_lcao/result.ref
@@ -1,5 +1,5 @@
-etotref -663.3344113028714446
-etotperatomref -73.7038234781
-totalforceref 1684.619805
-totalstressref 447.107239
-totaltimeref +42.52489
+etotref -663.3342180246568205
+etotperatomref -73.7038020027
+totalforceref 1684.622352
+totalstressref 447.108626
+totaltimeref +38.45041
diff --git a/examples/performance/P111_si32_lcaogo/INPUT b/examples/performance/P111_si32_lcaogo/INPUT
@@ -9,7 +9,7 @@ pseudo_type     upf201
 
 #Parameters (2.Iteration)
 ecutwfc			100
-scf_thr				1e-8
+scf_thr				1e-6
 scf_nmax			100
 cal_force 1
 cal_stress 1
diff --git a/examples/performance/P111_si32_lcaogo/result.ref b/examples/performance/P111_si32_lcaogo/result.ref
@@ -1,5 +1,5 @@
-etotref -3603.7509498927283857
-etotperatomref -112.6172171841
-totalforceref 62.471712
-totalstressref 5803.159128
-totaltimeref +136.35690
+etotref -3404.7663590698443841
+etotperatomref -106.3989487209
+totalforceref 2.689920
+totalstressref 473.654463
+totaltimeref +76.73421
diff --git a/examples/performance/catch_properties.sh b/examples/performance/catch_properties.sh
diff --git a/examples/performance/clean.sh b/examples/performance/clean.sh
diff --git a/examples/performance/run.sh b/examples/performance/run.sh
diff --git a/examples/performance/sumdat.py b/examples/performance/sumdat.py
diff --git a/examples/performance/sumdat.sh b/examples/performance/sumdat.sh
