Performance testing of ABACUS #1948

pxlxingliang · 2023-02-24T07:37:25Z

pxlxingliang
Feb 24, 2023

Since v3.1.3, along with the release of new version, we will report the performance testing.
The geometric mean of the inverse of total time is used as the metric, and the value of v3.0.0 is set to 1.0 as the baseline.

version	PW (cg)	PW (dav)	LCAO (genelpa)	LCAO (scalapack_gvx)
v3.0.0	1.00	2.11	1.00	0.73
v3.1.0	1.11	2.12	1.12	0.70
v3.1.3	1.10	---	1.23	---
v3.1.4	1.33	2.85	1.69	1.01
v3.2.0	1.32	2.73	1.74	1.01

The larger the value, the better the performance.
PW(cg) and PW(dav) have the same samples and settings except for ks_solver.
LCAO (genelpa) and LCAO (scalapack_gvx) have the same samples and settings except for ks_solver.
Use c32_m64_cpu ali in Bohrium platform to do the calculation
Command is: OMP_NUM_THREADS=1 mpirun -np 16 abacus

PW samples:

-----------------------------------------------------------------------------------------
example            jobType natom ecutwfc ks_solver mixing_beta  k_points ibzk nelec nband 
----               ----     ----    ----      ----        ----      ---- ----  ----  ---- 
000_4GaAs          setting     8    60.0        cg        0.70 [7, 7, 7]   20  72.0    46 
001_C2H6O          setting     9    90.0        cg        0.70 [1, 1, 1]    1  20.0    20 
002_4MoS2          setting    12    60.0        cg        0.70 [1, 7, 7]   25 104.0    62 
003_12Pt111        setting    12    50.0        cg        0.30 [1, 7, 7]   25 216.0   129 
004_3BaTiO3        setting    15    90.0        cg        0.30 [7, 7, 6]   40 120.0    72 
005_16Na           setting    16    60.0        cg        0.30 [7, 7, 7]  172 144.0    86 
006_27Fe           setting    27    60.0        cg        0.30 [6, 6, 6]   26 432.0   286 
007_32H2O          setting    96    90.0        cg        0.70 [1, 1, 1]    1 256.0   128 
008_Li27Ni9O54Mn9C setting   108    80.0        cg        0.30 [1, 1, 1]    1 855.0   490 
009_216Si          setting   216    60.0        cg        0.70 [1, 1, 1]    1 864.0   518 
-----------------------------------------------------------------------------------------

LCAO samples:

--------------------------------------------------------------------------------------------
example            jobType natom ecutwfc ks_solver mixing_beta    k_points ibzk  nelec nband
----               ----     ----    ----      ----        ----        ---- ----   ----  ----
000_I3Pb1C1N2H5    setting    12   100.0   genelpa        0.40   [7, 7, 7]  172   84.0    52
001_I12Pb4C4N8H2O  setting    48   100.0   genelpa        0.70   [5, 5, 4]   51  336.0   201
002_Li88Ge20       setting   108   100.0   genelpa        0.10   [4, 4, 4]   36  544.0   326
003_C60H80O60      setting   200   100.0   genelpa        0.70   [1, 1, 1]    1  680.0   408
004_Li128C75H100O7 setting   378   100.0   genelpa        0.10   [1, 1, 1]    1 1234.0   740
005_As4Ca4Mg2      setting    10   100.0   genelpa        0.70 [16, 16, 9]  617   80.0    50
006_Ti15           setting    15   100.0   genelpa        0.10 [13, 13, 7]  126  180.0   108
007_Al12Hf1Mg16    setting    29   100.0   genelpa        0.40   [9, 9, 9]  205  318.0   190
008_Au1Mg63        setting    64   100.0   genelpa        0.20   [6, 6, 7]   80  649.0   390
009_FACsPbI3       setting    89   100.0   genelpa        0.40   [3, 3, 3]   14  662.0   397
--------------------------------------------------------------------------------------------

pxlxingliang · 2023-02-24T08:51:19Z

pxlxingliang
Feb 24, 2023
Author

Version: v3.1.3
Date：20230224

dataset1：ABACUS-PW (CG)

                ABACUS TESTING REPORT
testing begin: 23/02/2023 20:34:55
testing   end: 23/02/2023 23:07:37
run_dft setting:
        image: registry.dp.tech/deepmodeling/abacus-intel:latest
        bohrium:{'scass_type': 'c32_m64_cpu', 'job_type': 'container', 'platform': 'ali'}
        example:['00*/abacus']

Some key metrics
The middle 3 columns are relative value devided by v3.0.0
The last column is the calculated value of v3.0.0
----------------------------------------------------------------
metrics          v3.0.0 v3.1.0 20230223 example_number    v3.0.0 
----               ----   ----     ----           ----      ---- 
GM(1/total_time)  1.000  1.110    1.100             10 1.555e-03 
GM(1/SCF_steps)   1.000  1.000    1.000             10 6.544e-02 
----------------------------------------------------------------
 
Some key results of v3.0.0, v3.1.0, 20230223
--------------------------------------------------------------------------------------------------------------------------------------------
example            natom ecutwfc mixing_beta  k_points ibzk nelec nband ScfSteps totalTime(s) ForceTime(s) StressTime(s) converge normal_end 
----                ----    ----        ----      ---- ----  ----  ----     ----         ----         ----          ----     ----       ---- 
000_4GaAs              8    60.0        0.70 [7, 7, 7]   20  72.0    46        8        27.38         0.11          0.62     True       True 
                       8    60.0        0.70 [7, 7, 7]   20  72.0    46        8        27.82         0.20          0.58     True       True 
                       8    60.0        0.70 [7, 7, 7]   20  72.0    46        8        29.72         0.18          0.58     True       True 
----                ----    ----        ----      ---- ----  ----  ----     ----         ----         ----          ----     ----       ---- 
001_C2H6O              9    90.0        0.70 [1, 1, 1]    1  20.0    20       15        87.23         None          0.86     True       True 
                       9    90.0        0.70 [1, 1, 1]    1  20.0    20       15        68.11         0.10          0.71     True       True 
                       9    90.0        0.70 [1, 1, 1]    1  20.0    20       15        77.65         None          0.74     True       True 
----                ----    ----        ----      ---- ----  ----  ----     ----         ----         ----          ----     ----       ---- 
002_4MoS2             12    60.0        0.70 [1, 7, 7]   25 104.0    62       15       450.56         0.54          3.27     True       True 
                      12    60.0        0.70 [1, 7, 7]   25 104.0    62       15       454.53         1.20          3.26     True       True 
                      12    60.0        0.70 [1, 7, 7]   25 104.0    62       15       436.13         1.23          3.59     True       True 
----                ----    ----        ----      ---- ----  ----  ----     ----         ----         ----          ----     ----       ---- 
003_12Pt111           12    50.0        0.30 [1, 7, 7]   25 216.0   129       18      1088.90         1.41          5.63     True       True 
                      12    50.0        0.30 [1, 7, 7]   25 216.0   129       18      1086.90         2.48          6.00     True       True 
                      12    50.0        0.30 [1, 7, 7]   25 216.0   129       18       884.01         2.46          6.59     True       True 
----                ----    ----        ----      ---- ----  ----  ----     ----         ----         ----          ----     ----       ---- 
004_3BaTiO3           15    90.0        0.30 [7, 7, 6]   40 120.0    72       15       465.18         0.82          4.36     True       True 
                      15    90.0        0.30 [7, 7, 6]   40 120.0    72       15       416.70         1.75          4.45     True       True 
                      15    90.0        0.30 [7, 7, 6]   40 120.0    72       15       453.71         1.34          3.99     True       True 
----                ----    ----        ----      ---- ----  ----  ----     ----         ----         ----          ----     ----       ---- 
005_16Na              16    60.0        0.30 [7, 7, 7]  172 144.0    86       10       556.83         1.49          6.59     True       True 
                      16    60.0        0.30 [7, 7, 7]  172 144.0    86       10       548.76         2.75          6.49     True       True 
                      16    60.0        0.30 [7, 7, 7]  172 144.0    86       10       526.66         2.10          5.71     True       True 
----                ----    ----        ----      ---- ----  ----  ----     ----         ----         ----          ----     ----       ---- 
006_27Fe              27    60.0        0.30 [6, 6, 6]   26 432.0   286       31      9793.20         4.61         14.44     True       True 
                      27    60.0        0.30 [6, 6, 6]   26 432.0   286       31      7397.10         6.24         13.97     True       True 
                      27    60.0        0.30 [6, 6, 6]   26 432.0   286       31      8972.00         5.34         13.14     True       True 
----                ----    ----        ----      ---- ----  ----  ----     ----         ----         ----          ----     ----       ---- 
007_32H2O             96    90.0        0.70 [1, 1, 1]    1 256.0   128       12       146.71         0.29          1.59     True       True 
                      96    90.0        0.70 [1, 1, 1]    1 256.0   128       12       114.83         0.46          1.69     True       True 
                      96    90.0        0.70 [1, 1, 1]    1 256.0   128       12       114.26         0.52          1.87     True       True 
----                ----    ----        ----      ---- ----  ----  ----     ----         ----         ----          ----     ----       ---- 
008_Li27Ni9O54Mn9C   108    80.0        0.30 [1, 1, 1]    1 855.0   490       32      4538.60         2.81          9.55     True       True 
                     108    80.0        0.30 [1, 1, 1]    1 855.0   490       32      4513.20         3.45          8.44     True       True 
                     108    80.0        0.30 [1, 1, 1]    1 855.0   490       32      3552.80         3.09          8.59     True       True 
----                ----    ----        ----      ---- ----  ----  ----     ----         ----         ----          ----     ----       ---- 
009_216Si            216    60.0        0.70 [1, 1, 1]    1 864.0   518       12      6129.90         6.87         24.72     True       True 
                     216    60.0        0.70 [1, 1, 1]    1 864.0   518       12      5201.00         8.64         23.91     True       True 
                     216    60.0        0.70 [1, 1, 1]    1 864.0   518       12      6061.60         8.01         19.48     True       True 
--------------------------------------------------------------------------------------------------------------------------------------------

dataset2：ABACUS-LCAO (gen-elpa)

                ABACUS TESTING REPORT
testing begin: 23/02/2023 15:09:17
testing   end: 23/02/2023 15:37:25
run_dft setting:
        image: registry.dp.tech/deepmodeling/abacus-intel:latest
        bohrium:{'scass_type': 'c32_m64_cpu', 'job_type': 'container', 'platform': 'ali'}
        example:['00*/lcao']

Some key metrics
The middle 3 columns are relative value devided by abacus:v3.0.0
The last column is the calculated value of abacus:v3.0.0
----------------------------------------------------------------
metrics          v3.0.0 v3.1.0 20230223 example_number    v3.0.0 
----               ----   ----     ----           ----      ---- 
GM(1/total_time)  1.000  1.118    1.232             10 2.605e-03 
GM(1/SCF_steps)   1.000  0.989    0.957             10 5.824e-02 
----------------------------------------------------------------

Some key results of v3.0.0, v3.1.0, 20230223
---------------------------------------------------------------------------------------------------------------------------------------
example            natom mixing_beta    k_points ibzk  nelec nband ScfSteps totalTime(s) StressTime(s) converge normal_end       energy 
----                ----        ----        ---- ----   ----  ----     ----         ----          ----     ----       ----         ---- 
000_I3Pb1C1N2H5       12        0.40   [7, 7, 7]  172   84.0    52       11        68.92          2.46     True       True -10584.04240 
                      12        0.40   [7, 7, 7]  172   84.0    52       11        64.37          2.21     True       True -10584.04240 
                      12        0.40   [7, 7, 7]  172   84.0    52       11        66.23          2.44     True       True -10584.04240 
----                ----        ----        ---- ----   ----  ----     ----         ----          ----     ----       ----         ---- 
001_I12Pb4C4N8H2O     48        0.70   [5, 5, 4]   51  336.0   201       12       163.06         11.82     True       True -42336.23480 
                      48        0.70   [5, 5, 4]   51  336.0   202       12       139.75          8.66     True       True -42336.23480 
                      48        0.70   [5, 5, 4]   51  336.0   202       12       130.95          8.72     True       True -42336.23480 
----                ----        ----        ---- ----   ----  ----     ----         ----          ----     ----       ----         ---- 
002_Li88Ge20         108        0.10   [4, 4, 4]   36  544.0   326       20       710.95         18.96     True       True -55606.07837 
                     108        0.10   [4, 4, 4]   36  544.0   327       24       839.35         17.93     True       True -55606.07837 
                     108        0.10   [4, 4, 4]   36  544.0   327       28       873.78         19.87     True       True -55606.07837 
----                ----        ----        ---- ----   ----  ----     ----         ----          ----     ----       ----         ---- 
003_C60H80O60        200        0.70   [1, 1, 1]    1  680.0   408       14       203.37         21.80     True       True -36636.88360 
                     200        0.70   [1, 1, 1]    1  680.0   409       14       157.49         16.12     True       True -36636.88360 
                     200        0.70   [1, 1, 1]    1  680.0   409       14        91.22         15.32     True       True -36636.88360 
----                ----        ----        ---- ----   ----  ----     ----         ----          ----     ----       ----         ---- 
004_Li128C75H100O7   378        0.10   [1, 1, 1]    1 1234.0   740       90      2622.40         70.79     True       True -70552.60262 
                     378        0.10   [1, 1, 1]    1 1234.0   741       84      2105.80         54.79     True       True -70552.60262 
                     378        0.10   [1, 1, 1]    1 1234.0   741      100      1510.30         40.76    False       True -70552.60262 
----                ----        ----        ---- ----   ----  ----     ----         ----          ----     ----       ----         ---- 
005_As4Ca4Mg2         10        0.70 [16, 16, 9]  617   80.0    50       11       209.07          4.76     True       True  -7668.87147 
                      10        0.70 [16, 16, 9]  617   80.0    50       11       161.55          3.57     True       True  -7668.87147 
                      10        0.70 [16, 16, 9]  617   80.0    50       11       150.69          3.54     True       True  -7668.87147 
----                ----        ----        ---- ----   ----  ----     ----         ----          ----     ----       ----         ---- 
006_Ti15              15        0.10 [13, 13, 7]  126  180.0   108       26       547.84         13.45     True       True -23544.06476 
                      15        0.10 [13, 13, 7]  126  180.0   109       26       530.43         12.15     True       True -23544.06476 
                      15        0.10 [13, 13, 7]  126  180.0   109       26       491.36         11.08     True       True -23544.06476 
----                ----        ----        ---- ----   ----  ----     ----         ----          ----     ----       ----         ---- 
007_Al12Hf1Mg16       29        0.40   [9, 9, 9]  205  318.0   190       13       483.44          9.50     True       True -52338.58552 
                      29        0.40   [9, 9, 9]  205  318.0   191       13       489.21          9.28     True       True -52338.58552 
                      29        0.40   [9, 9, 9]  205  318.0   191       13       467.25         10.13     True       True -52338.58552 
----                ----        ----        ---- ----   ----  ----     ----         ----          ----     ----       ----         ---- 
008_Au1Mg63           64        0.20   [6, 6, 7]   80  649.0   390       15       982.70         18.96     True       True -96871.37540 
                      64        0.20   [6, 6, 7]   80  649.0   391       15       864.11         13.31     True       True -96871.37540 
                      64        0.20   [6, 6, 7]   80  649.0   391       15       884.88         16.85     True       True -96871.37519 
----                ----        ----        ---- ----   ----  ----     ----         ----          ----     ----       ----         ---- 
009_FACsPbI3          89        0.40   [3, 3, 3]   14  662.0   397       12       299.95         26.41     True       True -84447.01836 
                      89        0.40   [3, 3, 3]   14  662.0   398       12       250.56         20.09     True       True -84447.01836 
                      89        0.40   [3, 3, 3]   14  662.0   398       12       270.78         31.12     True       True -84447.01836 
---------------------------------------------------------------------------------------------------------------------------------------

1 reply

caic99 Feb 24, 2023

@pxlxingliang Please note that 004_Li128C75H100O7 in dataset 2 (using GenELPA) did not converge.

pxlxingliang · 2023-04-10T02:04:47Z

pxlxingliang
Apr 10, 2023
Author

Version: v3.1.4
Date：20230311

dataset1：ABACUS-PW

-------------------------------------------------------------------------
example            jobType      ScfSteps totalTime(s) converge normal_end 
----               ----             ----         ----     ----       ---- 
000_4GaAs          cg-20230311         8        35.94     True       True 
                   dav-20230311        8        24.47     True       True 
----               ----             ----         ----     ----       ---- 
001_C2H6O          cg-20230311        15        69.74     True       True 
                   dav-20230311       10        43.93     True       True 
----               ----             ----         ----     ----       ---- 
002_4MoS2          cg-20230311        14       122.91     True       True 
                   dav-20230311       14        81.70     True       True 
----               ----             ----         ----     ----       ---- 
003_12Pt111        cg-20230311        18       264.19     True       True 
                   dav-20230311       15       123.32     True       True 
----               ----             ----         ----     ----       ---- 
004_3BaTiO3        cg-20230311        14       361.62     True       True 
                   dav-20230311       11       184.49     True       True 
----               ----             ----         ----     ----       ---- 
005_16Na           cg-20230311        10       505.47     True       True 
                   dav-20230311        8       431.00     True       True 
----               ----             ----         ----     ----       ---- 
006_27Fe           cg-20230311        30      5240.40     True       True 
                   dav-20230311       15      1622.90     True       True 
----               ----             ----         ----     ----       ---- 
007_32H2O          cg-20230311        12       154.93     True       True 
                   dav-20230311       10        46.89     True       True 
----               ----             ----         ----     ----       ---- 
008_Li27Ni9O54Mn9C cg-20230311        33      4451.50     True       True 
                   dav-20230311       26      1288.20     True       True 
----               ----             ----         ----     ----       ---- 
009_216Si          cg-20230311        14     10224.00     True       True 
                   dav-20230311       13      4025.20     True       True 
-------------------------------------------------------------------------

dataset2：ABACUS-LCAO

-------------------------------------------------------------------------------
example            jobType            ScfSteps totalTime(s) converge normal_end 
----               ----                   ----         ----     ----       ---- 
000_I3Pb1C1N2H5    elpa-20230311            11        61.41     True       True 
                   scalapack-20230311       11       170.09     True       True 
----               ----                   ----         ----     ----       ---- 
001_I12Pb4C4N8H2O  elpa-20230311            12       149.44     True       True 
                   scalapack-20230311       12       184.26     True       True 
----               ----                   ----         ----     ----       ---- 
002_Li88Ge20       elpa-20230311            29       913.14     True       True 
                   scalapack-20230311       70      2425.10     True       True 
----               ----                   ----         ----     ----       ---- 
003_C60H80O60      elpa-20230311            14        93.40     True       True 
                   scalapack-20230311       14       106.02     True       True 
----               ----                   ----         ----     ----       ---- 
004_Li128C75H100O7 elpa-20230311           100      1732.40    False       True 
                   scalapack-20230311       86      1666.80     True       True 
----               ----                   ----         ----     ----       ---- 
005_As4Ca4Mg2      elpa-20230311            11       122.72     True       True 
                   scalapack-20230311       11       310.42     True       True 
----               ----                   ----         ----     ----       ---- 
006_Ti15           elpa-20230311            21       234.83     True       True 
                   scalapack-20230311       21       891.47     True       True 
----               ----                   ----         ----     ----       ---- 
007_Al12Hf1Mg16    elpa-20230311            11       111.35     True       True 
                   scalapack-20230311       11       123.04     True       True 
----               ----                   ----         ----     ----       ---- 
008_Au1Mg63        elpa-20230311            15       349.04     True       True 
                   scalapack-20230311       15       445.49     True       True 
----               ----                   ----         ----     ----       ---- 
009_FACsPbI3       elpa-20230311            12       242.29     True       True 
                   scalapack-20230311       12       292.70     True       True 
-------------------------------------------------------------------------------

0 replies

pxlxingliang · 2023-04-10T02:24:55Z

pxlxingliang
Apr 10, 2023
Author

Version: v3.2.0
Date：20230402

dataset1：ABACUS-PW

-------------------------------------------------------------------------
example            jobType      ScfSteps totalTime(s) converge normal_end 
----               ----             ----         ----     ----       ---- 
000_4GaAs          cg-20230402         8        31.20     True       True 
                   dav-20230402        8        26.64     True       True 
----               ----             ----         ----     ----       ---- 
001_C2H6O          cg-20230402        15        82.83     True       True 
                   dav-20230402       10        41.53     True       True 
----               ----             ----         ----     ----       ---- 
002_4MoS2          cg-20230402        14       121.67     True       True 
                   dav-20230402       14        71.45     True       True 
----               ----             ----         ----     ----       ---- 
003_12Pt111        cg-20230402        18       300.88     True       True 
                   dav-20230402       15       113.78     True       True 
----               ----             ----         ----     ----       ---- 
004_3BaTiO3        cg-20230402        14       408.93     True       True 
                   dav-20230402       11       178.22     True       True 
----               ----             ----         ----     ----       ---- 
005_16Na           cg-20230402        10       572.26     True       True 
                   dav-20230402        8       430.31     True       True 
----               ----             ----         ----     ----       ---- 
006_27Fe           cg-20230402        30      4783.70     True       True 
                   dav-20230402       15      1678.40     True       True 
----               ----             ----         ----     ----       ---- 
007_32H2O          cg-20230402        12       151.86     True       True 
                   dav-20230402       10        64.46     True       True 
----               ----             ----         ----     ----       ---- 
008_Li27Ni9O54Mn9C cg-20230402        33      4476.70     True       True 
                   dav-20230402       26      1663.30     True       True 
----               ----             ----         ----     ----       ---- 
009_216Si          cg-20230402        14     10087.00     True       True 
                   dav-20230402       13      4258.40     True       True 
-------------------------------------------------------------------------

dataset2：ABACUS-LCAO

-------------------------------------------------------------------------------
example            jobType            ScfSteps totalTime(s) converge normal_end 
----               ----                   ----         ----     ----       ---- 
000_I3Pb1C1N2H5    elpa-20230402            11        63.86     True       True 
                   scalapack-20230402       11       185.14     True       True 
----               ----                   ----         ----     ----       ---- 
001_I12Pb4C4N8H2O  elpa-20230402            12       136.80     True       True 
                   scalapack-20230402       12       163.91     True       True 
----               ----                   ----         ----     ----       ---- 
002_Li88Ge20       elpa-20230402            28       885.47     True       True 
                   scalapack-20230402      100      3405.00    False       True 
----               ----                   ----         ----     ----       ---- 
003_C60H80O60      elpa-20230402            14        95.98     True       True 
                   scalapack-20230402       14       102.86     True       True 
----               ----                   ----         ----     ----       ---- 
004_Li128C75H100O7 elpa-20230402           100      1572.20    False       True 
                   scalapack-20230402       84      1751.80     True       True 
----               ----                   ----         ----     ----       ---- 
005_As4Ca4Mg2      elpa-20230402            11        98.20     True       True 
                   scalapack-20230402       11       280.72     True       True 
----               ----                   ----         ----     ----       ---- 
006_Ti15           elpa-20230402            21       240.76     True       True 
                   scalapack-20230402       21       841.61     True       True 
----               ----                   ----         ----     ----       ---- 
007_Al12Hf1Mg16    elpa-20230402            11       107.51     True       True 
                   scalapack-20230402       11       121.76     True       True 
----               ----                   ----         ----     ----       ---- 
008_Au1Mg63        elpa-20230402            15       375.01     True       True 
                   scalapack-20230402       15       411.73     True       True 
----               ----                   ----         ----     ----       ---- 
009_FACsPbI3       elpa-20230402            12       245.11     True       True 
                   scalapack-20230402       12       292.36     True       True 
-------------------------------------------------------------------------------

0 replies

Satinelamp · 2023-05-23T23:08:12Z

Satinelamp
May 23, 2023

Is this test using MPI or OpenMP?

0 replies

pxlxingliang · 2023-05-24T00:34:24Z

pxlxingliang
May 24, 2023
Author

Machine: c32_m64_cpu ali in Bohrium platform
Command: OMP_NUM_THREADS=1 mpirun -np 16 abacus

0 replies

Satinelamp · 2023-05-24T00:58:29Z

Satinelamp
May 24, 2023

maybe a test run using OpenMP is also helpful. I am not sure how to choose OMP_NUM_THREADS when running a mixed MPI+OpenMP case. I suggest we could use the test cases you in your post to compare different OMP_NUM_THREADS, e.g. OMP_NUM_THREADS=2 mpirun -n 32 abacus, and OMP_NUM_THREADS=1 mpirun -n 64 abacus.

0 replies

pxlxingliang · 2023-05-24T01:35:24Z

pxlxingliang
May 24, 2023
Author

version: v3.2.3
Command: OMP_NUM_THREADS=1 mpirun -np 16 abacus
dataset1: ABACUS-PW

INPUT/ks_solver	converge	normal_end	sample	scf_steps	total_time
dav	true	true	000_4GaAs	8	24.626
dav	true	true	001_C2H6O	10	51.428
dav	true	true	002_4MoS2	14	81.246
dav	true	true	003_12Pt111	15	113.42
dav	true	true	004_3BaTiO3	11	174.22
dav	true	true	005_16Na	8	451.42
dav	true	true	006_27Fe	15	1759.2
dav	true	true	007_32H2O	10	45.915
dav	true	true	008_Li27Ni9O54Mn9Co9	26	1295.1
dav	true	true	009_216Si	13	5806.6

version: v3.2.3
Command: OMP_NUM_THREADS=16 mpirun -np 1 abacus
dataset1: ABACUS-PW

INPUT/ks_solver	converge	normal_end	sample	scf_steps	total_time
dav	true	true	000_4GaAs	8	40.741
dav	true	true	001_C2H6O	10	66.273
dav	true	true	002_4MoS2	14	123.12
dav	true	true	003_12Pt111	15	182.94
dav	true	true	004_3BaTiO3	11	420.12
dav	true	true	005_16Na	8	772.03
dav	true	true	006_27Fe	15	1796.5
dav	true	true	007_32H2O	10	65.497
dav	true	true	008_Li27Ni9O54Mn9Co9	26	1263.1
dav	true	true	009_216Si	13	5850.1

version: v3.2.3
Command: OMP_NUM_THREADS=1 mpirun -np 16 abacus
dataset2: ABACUS-LCAO

INPUT/ks_solver	converge	normal_end	sample	scf_steps	total_time
genelpa	true	true	000_I3Pb1C1N2H5	11	63.178
genelpa	true	true	001_I12Pb4C4N8H2O	12	127.89
genelpa	true	true	002_Li88Ge20	23	706.15
genelpa	true	true	003_C60H80O60	14	87.093
genelpa	true	true	004_Li128C75H100O75	91	1392.8
genelpa	true	true	005_As4Ca4Mg2	11	94.777
genelpa	true	true	006_Ti15	21	243.29
genelpa	true	true	007_Al12Hf1Mg16	11	102.76
genelpa	true	true	008_Au1Mg63	15	336.33
genelpa	true	true	009_FACsPbI3	12	240.29

version: v3.2.3
Command: OMP_NUM_THREADS=16 mpirun -np 1 abacus
dataset2: ABACUS-LCAO

INPUT/ks_solver	converge	normal_end	sample	scf_steps	total_time
genelpa	true	true	000_I3Pb1C1N2H5	11	66.941
genelpa	true	true	001_I12Pb4C4N8H2O	12	125.12
genelpa	true	true	002_Li88Ge20	20	436.95
genelpa	true	true	003_C60H80O60	14	95.651
genelpa	true	true	004_Li128C75H100O75	99	1558.5
genelpa	true	true	005_As4Ca4Mg2	11	84.552
genelpa	true	true	006_Ti15	21	234.56
genelpa	true	true	007_Al12Hf1Mg16	11	72.196
genelpa	true	true	008_Au1Mg63	15	177.28
genelpa	true	true	009_FACsPbI3	12	152.64

0 replies

pxlxingliang · 2023-05-24T01:36:44Z

pxlxingliang
May 24, 2023
Author

@Satinelamp The above are some results of testing on v3.2.3, which is a reference.

0 replies

Satinelamp · 2023-06-15T05:04:49Z

Satinelamp
Jun 15, 2023

Is there any tests of performance comparison between ABACUS and VASP? In my experience, even when I use LCAO basis, ABACUS is obviously slower than VASP.

5 replies

pxlxingliang Jun 15, 2023
Author

Hi @Satinelamp, can you share your test results and input setting? In my experience, ABACUS LCAO is slower than VASP for small system, but can be faster for large system (such as more than 100 atoms).

Satinelamp Jun 15, 2023

Here is the test case. I am using 64 cores for both VASP and ABACUS.
Using VASP, electronic step takes 1.5s with only gamma point and vasp_gam is used.
vasp-test-CeO2.zip

Using ABACUS, electronic step takes 10s with only gamma point, with setting gamma_only = 0, because if I set gamma_only = 1, ABACUS would crash.
ABACUS-test-CeO2.zip

pxlxingliang Jun 15, 2023
Author

Thanks for your sharing, and I will test on it. Besides, would you please report the crash issue when gamma_only = 1 (https://github.com/deepmodeling/abacus-develop/issues/new/choose)?

Satinelamp Jun 15, 2023

#2643

Satinelamp Jun 16, 2023

FYI, Here is the installation command of ABACUS I use.

Intel OneAPI:
wget https://registrationcenter-download.intel.com/akdlm/irc_nas/18236/l_BaseKit_p_2021.4.0.3422_offline.sh
bash l_BaseKit_p_2021.4.0.3422_offline.sh
wget https://registrationcenter-download.intel.com/akdlm/irc_nas/18211/l_HPCKit_p_2021.4.0.3347_offline.sh
bash l_HPCKit_p_2021.4.0.3347_offline.sh
source ~/intel/oneapi/setvars.sh

cmake:
wget https://github.com/Kitware/CMake/releases/download/v3.25.1/cmake-3.25.1-linux-x86_64.tar.gz
tar -zxvf cmake-3.25.1-linux-x86_64.tar.gz
export PATH=/home/alma/software/cmake-3.25.1-linux-x86_64/bin:${PATH}


ELPA:
下载ELPA
tar xzf elpa-2021.05.002.tar.gz
cd elpa-2021.05.002 
mkdir build 
cd build 
CC=mpiicc CXX=mpiicpc FC=mpiifort ../configure --prefix=/home/alma/software/elpa_install FCFLAGS="-qmkl=cluster"
make -j9 
make install
ln -s /home/alma/software/elpa_install/include/elpa-2021.05.002/elpa /home/alma/software/elpa_install/include/ 

Cereal:
git clone https://github.com/USCiLab/cereal.git \


LibXC:
tar xzf libxc-5.2.3.tar.gz
cd libxc-5.2.3
mkdir build
cmake -B build -DCMAKE_C_COMPILER=mpiicc -DCMAKE_INSTALL_PREFIX=/home/alma/software/libxc_install
cmake --build build
cmake --install build

ABACUS:
cd abacus-develop
cmake -DCMAKE_CXX_COMPILER=mpiicpc -DMPI_CXX_COMPILER=mpiicpc -B build -DCMAKE_INSTALL_PREFIX=~/software/abacus_install -DELPA_DIR=~/software/elpa_install -DCEREAL_INCLUDE_DIR=~/software/cereal/include -DLibxc_DIR=~/software/libxc_install

cmake --build build -j4
cmake --install build

LiuXiaohui123321 · 2023-06-21T09:21:48Z

LiuXiaohui123321
Jun 21, 2023
Collaborator

Here is the test case. I am using 64 cores for both VASP and ABACUS. Using VASP, electronic step takes 1.5s with only gamma point and vasp_gam is used. VASP-test-CeO2.zip

@Satinelamp Hi! Can you share the output files of VASP. There are only input files in the zip file.

4 replies

Satinelamp Jun 21, 2023

I just update the files for VASP

LiuXiaohui123321 Jun 25, 2023
Collaborator

Thanks! I have checked the calculation results of ABACUS and find that the computational efficiency may be related to the orbitals of Ce element. If it's possible to reduce the number and the truncation radius of Ce's orbitals, ABACUS will be faster. And if using gamma_only=1 (maybe also using ks_solver=genelpa), it will be even faster.

Satinelamp Jun 25, 2023

Thanks for the suggestion. I also did some tests of using PW basis in ABACUS, which is also very slow. Here is the input file : #2636 How should I accelerate abacus when using PW basis?

Satinelamp Jul 7, 2023

@LiuXiaohui123321, Could you share how to analyze the computation time of each module in ABACUS? I notice that there will be statistics at the end of the log. Is there a more detailed analysis method?

Uh oh!

Performance testing of ABACUS #1948

Uh oh!

Uh oh!

Replies: 10 comments · 10 replies

Uh oh!

Uh oh!

pxlxingliang Feb 24, 2023 Author

dataset1：ABACUS-PW (CG)

dataset2：ABACUS-LCAO (gen-elpa)

Uh oh!

Uh oh!

pxlxingliang Apr 10, 2023 Author

dataset1：ABACUS-PW

dataset2：ABACUS-LCAO

Uh oh!

Uh oh!

pxlxingliang Apr 10, 2023 Author

dataset1：ABACUS-PW

dataset2：ABACUS-LCAO

Uh oh!

Uh oh!

pxlxingliang May 24, 2023 Author

Uh oh!

Uh oh!

pxlxingliang May 24, 2023 Author

Uh oh!

pxlxingliang May 24, 2023 Author

Uh oh!

Uh oh!

Uh oh!

pxlxingliang Jun 15, 2023 Author

Uh oh!

Uh oh!

Uh oh!

pxlxingliang Jun 15, 2023 Author

Uh oh!

Uh oh!

Uh oh!

LiuXiaohui123321 Jun 21, 2023 Collaborator

Uh oh!

Uh oh!

LiuXiaohui123321 Jun 25, 2023 Collaborator

Uh oh!

Uh oh!

Replies: 10 comments 10 replies

pxlxingliang
Feb 24, 2023
Author

pxlxingliang
Apr 10, 2023
Author

pxlxingliang
Apr 10, 2023
Author

pxlxingliang
May 24, 2023
Author

pxlxingliang
May 24, 2023
Author

pxlxingliang
May 24, 2023
Author

pxlxingliang Jun 15, 2023
Author

pxlxingliang Jun 15, 2023
Author

LiuXiaohui123321
Jun 21, 2023
Collaborator

LiuXiaohui123321 Jun 25, 2023
Collaborator