Hi Yudong,
Adding to what Adrian says I would 100% NOT consider the K80 - it's come down in price because it's obsolete. Price performance wise the RTX3070 is probably optimal these days and it is significantly cheaper than the 3090 so will hopefully fit within your budget. I've attached some raw 3070, 3080 and 3090 performance numbers for your reference.
All the best
Ross
JAC_PRODUCTION_NVE - 23,558 atoms PME 4fs
-----------------------------------------
CPU code 12 cores: | ns/day = 48.49 seconds/ns = 1781.77
[0] 1 x GPU: | ns/day = 945.91 seconds/ns = 91.34
[1] 1 x GPU: | ns/day = 950.17 seconds/ns = 90.93
Multiple Single GPU Run Performance
[0] 1 x GPU: | ns/day = 949.09 seconds/ns = 91.03
[1] 1 x GPU: | ns/day = 949.10 seconds/ns = 91.03
P2P 2 x GPU: | ns/day = 447.39 seconds/ns = 193.12
Multiple 2xGPU Run Performance
[0,1] 2 x GPU: | ns/day = 447.34 seconds/ns = 193.14
JAC_PRODUCTION_NPT - 23,558 atoms PME 4fs
-----------------------------------------
CPU code 12 cores: | ns/day = 48.60 seconds/ns = 1777.76
[0] 1 x GPU: | ns/day = 925.86 seconds/ns = 93.32
[1] 1 x GPU: | ns/day = 930.30 seconds/ns = 92.87
Multiple Single GPU Run Performance
[0] 1 x GPU: | ns/day = 926.92 seconds/ns = 93.21
[1] 1 x GPU: | ns/day = 934.34 seconds/ns = 92.47
P2P 2 x GPU: | ns/day = 466.92 seconds/ns = 185.04
Multiple 2xGPU Run Performance
[0,1] 2 x GPU: | ns/day = 437.30 seconds/ns = 197.57
JAC_PRODUCTION_NVE - 23,558 atoms PME 2fs
-----------------------------------------
CPU code 12 cores: | ns/day = 25.38 seconds/ns = 3404.67
[0] 1 x GPU: | ns/day = 500.59 seconds/ns = 172.60
[1] 1 x GPU: | ns/day = 502.13 seconds/ns = 172.07
Multiple Single GPU Run Performance
[0] 1 x GPU: | ns/day = 500.47 seconds/ns = 172.64
[1] 1 x GPU: | ns/day = 500.04 seconds/ns = 172.79
P2P 2 x GPU: | ns/day = 225.15 seconds/ns = 383.75
Multiple 2xGPU Run Performance
[0,1] 2 x GPU: | ns/day = 226.70 seconds/ns = 381.13
JAC_PRODUCTION_NPT - 23,558 atoms PME 2fs
-----------------------------------------
CPU code 12 cores: | ns/day = 25.15 seconds/ns = 3435.04
[0] 1 x GPU: | ns/day = 477.72 seconds/ns = 180.86
[1] 1 x GPU: | ns/day = 479.15 seconds/ns = 180.32
Multiple Single GPU Run Performance
[0] 1 x GPU: | ns/day = 478.62 seconds/ns = 180.52
[1] 1 x GPU: | ns/day = 478.38 seconds/ns = 180.61
P2P 2 x GPU: | ns/day = 235.44 seconds/ns = 366.97
Multiple 2xGPU Run Performance
[0,1] 2 x GPU: | ns/day = 230.67 seconds/ns = 374.57
FACTOR_IX_PRODUCTION_NVE - 90,906 atoms PME
-------------------------------------------
CPU code 12 cores: | ns/day = 6.05 seconds/ns = 14281.84
[0] 1 x GPU: | ns/day = 177.16 seconds/ns = 487.69
[1] 1 x GPU: | ns/day = 179.07 seconds/ns = 482.49
Multiple Single GPU Run Performance
[0] 1 x GPU: | ns/day = 178.79 seconds/ns = 483.24
[1] 1 x GPU: | ns/day = 178.10 seconds/ns = 485.12
P2P 2 x GPU: | ns/day = 76.49 seconds/ns = 1129.54
Multiple 2xGPU Run Performance
[0,1] 2 x GPU: | ns/day = 67.44 seconds/ns = 1281.13
FACTOR_IX_PRODUCTION_NPT - 90,906 atoms PME
-------------------------------------------
CPU code 12 cores: | ns/day = 6.18 seconds/ns = 13988.31
[0] 1 x GPU: | ns/day = 168.04 seconds/ns = 514.16
[1] 1 x GPU: | ns/day = 170.09 seconds/ns = 507.97
Multiple Single GPU Run Performance
[0] 1 x GPU: | ns/day = 169.60 seconds/ns = 509.44
[1] 1 x GPU: | ns/day = 168.89 seconds/ns = 511.58
P2P 2 x GPU: | ns/day = 73.32 seconds/ns = 1178.41
Multiple 2xGPU Run Performance
[0,1] 2 x GPU: | ns/day = 65.62 seconds/ns = 1316.72
CELLULOSE_PRODUCTION_NVE - 408,609 atoms PME
--------------------------------------------
CPU code 12 cores: | ns/day = 1.29 seconds/ns = 67146.92
[0] 1 x GPU: | ns/day = 37.37 seconds/ns = 2312.09
[1] 1 x GPU: | ns/day = 37.41 seconds/ns = 2309.71
Multiple Single GPU Run Performance
[0] 1 x GPU: | ns/day = 37.41 seconds/ns = 2309.65
[1] 1 x GPU: | ns/day = 37.29 seconds/ns = 2316.85
P2P 2 x GPU: | ns/day = 16.22 seconds/ns = 5327.84
Multiple 2xGPU Run Performance
[0,1] 2 x GPU: | ns/day = 16.28 seconds/ns = 5305.53
CELLULOSE_PRODUCTION_NPT - 408,609 atoms PME
--------------------------------------------
CPU code 12 cores: | ns/day = 1.27 seconds/ns = 67911.56
[0] 1 x GPU: | ns/day = 35.76 seconds/ns = 2415.88
[1] 1 x GPU: | ns/day = 35.75 seconds/ns = 2416.58
Multiple Single GPU Run Performance
[0] 1 x GPU: | ns/day = 35.74 seconds/ns = 2417.80
[1] 1 x GPU: | ns/day = 35.65 seconds/ns = 2423.32
P2P 2 x GPU: | ns/day = 17.19 seconds/ns = 5024.78
Multiple 2xGPU Run Performance
[0,1] 2 x GPU: | ns/day = 16.92 seconds/ns = 5106.57
STMV_PRODUCTION_NPT - 1,067,095 atoms PME
-----------------------------------------
CPU code 12 cores: | ns/day = 0.79 seconds/ns = 109974.49
[0] 1 x GPU: | ns/day = 23.86 seconds/ns = 3620.97
[1] 1 x GPU: | ns/day = 23.89 seconds/ns = 3616.54
Multiple Single GPU Run Performance
[0] 1 x GPU: | ns/day = 23.81 seconds/ns = 3629.11
[1] 1 x GPU: | ns/day = 23.80 seconds/ns = 3630.01
P2P 2 x GPU: | ns/day = 9.96 seconds/ns = 8672.60
Multiple 2xGPU Run Performance
[0,1] 2 x GPU: | ns/day = 10.26 seconds/ns = 8421.98
TRPCAGE_PRODUCTION - 304 atoms GB
---------------------------------
CPU code 12 cores: | ns/day = 356.30 seconds/ns = 242.49
[0] 1 x GPU: | ns/day = 1367.51 seconds/ns = 63.18
[1] 1 x GPU: | ns/day = 1375.35 seconds/ns = 62.82
Multiple Single GPU Run Performance
[0] 1 x GPU: | ns/day = 1366.87 seconds/ns = 63.21
[1] 1 x GPU: | ns/day = 1373.94 seconds/ns = 62.88
MYOGLOBIN_PRODUCTION - 2,492 atoms GB
-------------------------------------
CPU code 12 cores: | ns/day = 10.68 seconds/ns = 8092.32
[0] 1 x GPU: | ns/day = 539.21 seconds/ns = 160.24
[1] 1 x GPU: | ns/day = 521.92 seconds/ns = 165.54
Multiple Single GPU Run Performance
[0] 1 x GPU: | ns/day = 545.54 seconds/ns = 158.37
[1] 1 x GPU: | ns/day = 504.58 seconds/ns = 171.23
P2P 2 x GPU: | ns/day = 467.56 seconds/ns = 184.79
Multiple 2xGPU Run Performance
[0,1] 2 x GPU: | ns/day = 465.66 seconds/ns = 185.54
NUCLEOSOME_PRODUCTION - 25,095 atoms GB
---------------------------------------
CPU code 12 cores: | ns/day = 0.12 seconds/ns = 740764.70
[0] 1 x GPU: | ns/day = 12.76 seconds/ns = 6770.25
[1] 1 x GPU: | ns/day = 12.73 seconds/ns = 6785.66
Multiple Single GPU Run Performance
[0] 1 x GPU: | ns/day = 12.73 seconds/ns = 6787.49
[1] 1 x GPU: | ns/day = 12.76 seconds/ns = 6771.51
P2P 2 x GPU: | ns/day = 22.16 seconds/ns = 3899.23
Multiple 2xGPU Run Performance
[0,1] 2 x GPU: | ns/day = 22.20 seconds/ns = 3891.62
JAC_PRODUCTION_NVE - 23,558 atoms PME 4fs
-----------------------------------------
CPU code 20 cores: | ns/day = 53.11 seconds/ns = 1626.79
[0] 1 x GPU: | ns/day = 1121.24 seconds/ns = 77.06
[1] 1 x GPU: | ns/day = 1098.78 seconds/ns = 78.63
Multiple Single GPU Run Performance
[0] 1 x GPU: | ns/day = 1120.28 seconds/ns = 77.12
[1] 1 x GPU: | ns/day = 1086.42 seconds/ns = 79.53
P2P 2 x GPU: | ns/day = 329.43 seconds/ns = 262.27
Multiple 2xGPU Run Performance
[0,1] 2 x GPU: | ns/day = 351.60 seconds/ns = 245.73
JAC_PRODUCTION_NPT - 23,558 atoms PME 4fs
-----------------------------------------
CPU code 20 cores: | ns/day = 53.70 seconds/ns = 1609.08
[0] 1 x GPU: | ns/day = 1086.21 seconds/ns = 79.54
[1] 1 x GPU: | ns/day = 1062.50 seconds/ns = 81.32
Multiple Single GPU Run Performance
[0] 1 x GPU: | ns/day = 1083.45 seconds/ns = 79.75
[1] 1 x GPU: | ns/day = 1055.65 seconds/ns = 81.85
P2P 2 x GPU: | ns/day = 338.44 seconds/ns = 255.29
Multiple 2xGPU Run Performance
[0,1] 2 x GPU: | ns/day = 343.26 seconds/ns = 251.70
JAC_PRODUCTION_NVE - 23,558 atoms PME 2fs
-----------------------------------------
CPU code 20 cores: | ns/day = 27.09 seconds/ns = 3188.97
[0] 1 x GPU: | ns/day = 593.60 seconds/ns = 145.55
[1] 1 x GPU: | ns/day = 578.55 seconds/ns = 149.34
Multiple Single GPU Run Performance
[0] 1 x GPU: | ns/day = 593.27 seconds/ns = 145.63
[1] 1 x GPU: | ns/day = 574.07 seconds/ns = 150.50
P2P 2 x GPU: | ns/day = 162.12 seconds/ns = 532.94
Multiple 2xGPU Run Performance
[0,1] 2 x GPU: | ns/day = 168.45 seconds/ns = 512.91
JAC_PRODUCTION_NPT - 23,558 atoms PME 2fs
-----------------------------------------
CPU code 20 cores: | ns/day = 28.01 seconds/ns = 3084.59
[0] 1 x GPU: | ns/day = 557.60 seconds/ns = 154.95
[1] 1 x GPU: | ns/day = 545.88 seconds/ns = 158.28
Multiple Single GPU Run Performance
[0] 1 x GPU: | ns/day = 551.44 seconds/ns = 156.68
[1] 1 x GPU: | ns/day = 538.51 seconds/ns = 160.44
P2P 2 x GPU: | ns/day = 182.01 seconds/ns = 474.69
Multiple 2xGPU Run Performance
[0,1] 2 x GPU: | ns/day = 172.98 seconds/ns = 499.47
FACTOR_IX_PRODUCTION_NVE - 90,906 atoms PME
-------------------------------------------
CPU code 20 cores: | ns/day = 7.05 seconds/ns = 12258.76
[0] 1 x GPU: | ns/day = 234.58 seconds/ns = 368.32
[1] 1 x GPU: | ns/day = 229.84 seconds/ns = 375.92
Multiple Single GPU Run Performance
[0] 1 x GPU: | ns/day = 234.73 seconds/ns = 368.09
[1] 1 x GPU: | ns/day = 229.78 seconds/ns = 376.00
P2P 2 x GPU: | ns/day = 53.42 seconds/ns = 1617.37
Multiple 2xGPU Run Performance
[0,1] 2 x GPU: | ns/day = 54.53 seconds/ns = 1584.58
FACTOR_IX_PRODUCTION_NPT - 90,906 atoms PME
-------------------------------------------
CPU code 20 cores: | ns/day = 6.97 seconds/ns = 12391.08
[0] 1 x GPU: | ns/day = 217.50 seconds/ns = 397.25
[1] 1 x GPU: | ns/day = 214.10 seconds/ns = 403.55
Multiple Single GPU Run Performance
[0] 1 x GPU: | ns/day = 221.32 seconds/ns = 390.39
[1] 1 x GPU: | ns/day = 213.21 seconds/ns = 405.24
P2P 2 x GPU: | ns/day = 52.58 seconds/ns = 1643.18
Multiple 2xGPU Run Performance
[0,1] 2 x GPU: | ns/day = 48.45 seconds/ns = 1783.28
CELLULOSE_PRODUCTION_NVE - 408,609 atoms PME
--------------------------------------------
CPU code 20 cores: | ns/day = 1.52 seconds/ns = 56713.65
[0] 1 x GPU: | ns/day = 53.44 seconds/ns = 1616.88
[1] 1 x GPU: | ns/day = 52.65 seconds/ns = 1641.14
Multiple Single GPU Run Performance
[0] 1 x GPU: | ns/day = 53.57 seconds/ns = 1612.75
[1] 1 x GPU: | ns/day = 52.13 seconds/ns = 1657.38
P2P 2 x GPU: | ns/day = 12.41 seconds/ns = 6963.02
Multiple 2xGPU Run Performance
[0,1] 2 x GPU: | ns/day = 11.92 seconds/ns = 7247.29
CELLULOSE_PRODUCTION_NPT - 408,609 atoms PME
--------------------------------------------
CPU code 20 cores: | ns/day = 1.53 seconds/ns = 56599.22
[0] 1 x GPU: | ns/day = 49.69 seconds/ns = 1738.73
[1] 1 x GPU: | ns/day = 49.15 seconds/ns = 1758.02
Multiple Single GPU Run Performance
[0] 1 x GPU: | ns/day = 49.88 seconds/ns = 1732.14
[1] 1 x GPU: | ns/day = 48.73 seconds/ns = 1773.15
P2P 2 x GPU: | ns/day = 10.70 seconds/ns = 8072.73
Multiple 2xGPU Run Performance
[0,1] 2 x GPU: | ns/day = 11.01 seconds/ns = 7845.96
STMV_PRODUCTION_NPT - 1,067,095 atoms PME
-----------------------------------------
CPU code 20 cores: | ns/day = 0.89 seconds/ns = 96850.70
[0] 1 x GPU: | ns/day = 32.18 seconds/ns = 2685.11
[1] 1 x GPU: | ns/day = 31.83 seconds/ns = 2714.32
Multiple Single GPU Run Performance
[0] 1 x GPU: | ns/day = 32.22 seconds/ns = 2681.33
[1] 1 x GPU: | ns/day = 31.53 seconds/ns = 2740.61
P2P 2 x GPU: | ns/day = 7.16 seconds/ns = 12062.23
Multiple 2xGPU Run Performance
[0,1] 2 x GPU: | ns/day = 7.24 seconds/ns = 11931.05
TRPCAGE_PRODUCTION - 304 atoms GB
---------------------------------
CPU code 20 cores: | ns/day = 304.40 seconds/ns = 283.84
[0] 1 x GPU: | ns/day = 1332.27 seconds/ns = 64.85
[1] 1 x GPU: | ns/day = 1332.87 seconds/ns = 64.82
Multiple Single GPU Run Performance
[0] 1 x GPU: | ns/day = 1309.84 seconds/ns = 65.96
[1] 1 x GPU: | ns/day = 1306.28 seconds/ns = 66.14
MYOGLOBIN_PRODUCTION - 2,492 atoms GB
-------------------------------------
CPU code 20 cores: | ns/day = 12.68 seconds/ns = 6811.96
[0] 1 x GPU: | ns/day = 595.72 seconds/ns = 145.03
[1] 1 x GPU: | ns/day = 647.56 seconds/ns = 133.42
Multiple Single GPU Run Performance
[0] 1 x GPU: | ns/day = 619.67 seconds/ns = 139.43
[1] 1 x GPU: | ns/day = 622.49 seconds/ns = 138.80
P2P 2 x GPU: | ns/day = 435.82 seconds/ns = 198.25
Multiple 2xGPU Run Performance
[0,1] 2 x GPU: | ns/day = 448.50 seconds/ns = 192.64
NUCLEOSOME_PRODUCTION - 25,095 atoms GB
---------------------------------------
CPU code 20 cores: | ns/day = 0.14 seconds/ns = 616176.98
[0] 1 x GPU: | ns/day = 17.72 seconds/ns = 4876.33
[1] 1 x GPU: | ns/day = 17.26 seconds/ns = 5005.23
Multiple Single GPU Run Performance
[0] 1 x GPU: | ns/day = 17.75 seconds/ns = 4867.62
[1] 1 x GPU: | ns/day = 17.04 seconds/ns = 5071.61
P2P 2 x GPU: | ns/day = 27.33 seconds/ns = 3161.62
Multiple 2xGPU Run Performance
[0,1] 2 x GPU: | ns/day = 26.93 seconds/ns = 3208.45
JAC_PRODUCTION_NVE - 23,558 atoms PME 4fs
-----------------------------------------
CPU code 20 cores: | ns/day = 51.93 seconds/ns = 1663.87
[0] 1 x GPU: | ns/day = 1163.20 seconds/ns = 74.28
[1] 1 x GPU: | ns/day = 1134.03 seconds/ns = 76.19
Multiple Single GPU Run Performance
[0] 1 x GPU: | ns/day = 1153.55 seconds/ns = 74.90
[1] 1 x GPU: | ns/day = 1128.94 seconds/ns = 76.53
P2P 2 x GPU: | ns/day = 298.51 seconds/ns = 289.44
Multiple 2xGPU Run Performance
[0,1] 2 x GPU: | ns/day = 317.31 seconds/ns = 272.29
JAC_PRODUCTION_NPT - 23,558 atoms PME 4fs
-----------------------------------------
CPU code 20 cores: | ns/day = 52.96 seconds/ns = 1631.47
[0] 1 x GPU: | ns/day = 1116.05 seconds/ns = 77.42
[1] 1 x GPU: | ns/day = 1100.89 seconds/ns = 78.48
Multiple Single GPU Run Performance
[0] 1 x GPU: | ns/day = 1112.32 seconds/ns = 77.68
[1] 1 x GPU: | ns/day = 1086.99 seconds/ns = 79.49
P2P 2 x GPU: | ns/day = 289.65 seconds/ns = 298.29
Multiple 2xGPU Run Performance
[0,1] 2 x GPU: | ns/day = 316.86 seconds/ns = 272.67
JAC_PRODUCTION_NVE - 23,558 atoms PME 2fs
-----------------------------------------
CPU code 20 cores: | ns/day = 28.17 seconds/ns = 3066.62
[0] 1 x GPU: | ns/day = 617.12 seconds/ns = 140.00
[1] 1 x GPU: | ns/day = 604.83 seconds/ns = 142.85
Multiple Single GPU Run Performance
[0] 1 x GPU: | ns/day = 620.43 seconds/ns = 139.26
[1] 1 x GPU: | ns/day = 600.29 seconds/ns = 143.93
P2P 2 x GPU: | ns/day = 171.22 seconds/ns = 504.63
Multiple 2xGPU Run Performance
[0,1] 2 x GPU: | ns/day = 161.73 seconds/ns = 534.21
JAC_PRODUCTION_NPT - 23,558 atoms PME 2fs
-----------------------------------------
CPU code 20 cores: | ns/day = 27.07 seconds/ns = 3192.30
[0] 1 x GPU: | ns/day = 579.64 seconds/ns = 149.06
[1] 1 x GPU: | ns/day = 565.68 seconds/ns = 152.74
Multiple Single GPU Run Performance
[0] 1 x GPU: | ns/day = 581.23 seconds/ns = 148.65
[1] 1 x GPU: | ns/day = 563.09 seconds/ns = 153.44
P2P 2 x GPU: | ns/day = 154.93 seconds/ns = 557.68
Multiple 2xGPU Run Performance
[0,1] 2 x GPU: | ns/day = 160.01 seconds/ns = 539.97
FACTOR_IX_PRODUCTION_NVE - 90,906 atoms PME
-------------------------------------------
CPU code 20 cores: | ns/day = 6.70 seconds/ns = 12895.38
[0] 1 x GPU: | ns/day = 263.62 seconds/ns = 327.74
[1] 1 x GPU: | ns/day = 260.27 seconds/ns = 331.97
Multiple Single GPU Run Performance
[0] 1 x GPU: | ns/day = 262.96 seconds/ns = 328.57
[1] 1 x GPU: | ns/day = 251.09 seconds/ns = 344.10
P2P 2 x GPU: | ns/day = 51.48 seconds/ns = 1678.29
Multiple 2xGPU Run Performance
[0,1] 2 x GPU: | ns/day = 46.84 seconds/ns = 1844.73
FACTOR_IX_PRODUCTION_NPT - 90,906 atoms PME
-------------------------------------------
CPU code 20 cores: | ns/day = 6.73 seconds/ns = 12835.13
[0] 1 x GPU: | ns/day = 241.53 seconds/ns = 357.73
[1] 1 x GPU: | ns/day = 237.24 seconds/ns = 364.18
Multiple Single GPU Run Performance
[0] 1 x GPU: | ns/day = 244.19 seconds/ns = 353.83
[1] 1 x GPU: | ns/day = 236.66 seconds/ns = 365.08
P2P 2 x GPU: | ns/day = 43.70 seconds/ns = 1976.93
Multiple 2xGPU Run Performance
[0,1] 2 x GPU: | ns/day = 49.33 seconds/ns = 1751.54
CELLULOSE_PRODUCTION_NVE - 408,609 atoms PME
--------------------------------------------
CPU code 20 cores: | ns/day = 1.50 seconds/ns = 57579.13
[0] 1 x GPU: | ns/day = 61.73 seconds/ns = 1399.67
[1] 1 x GPU: | ns/day = 60.78 seconds/ns = 1421.51
Multiple Single GPU Run Performance
[0] 1 x GPU: | ns/day = 61.61 seconds/ns = 1402.47
[1] 1 x GPU: | ns/day = 59.93 seconds/ns = 1441.80
P2P 2 x GPU: | ns/day = 11.12 seconds/ns = 7766.59
Multiple 2xGPU Run Performance
[0,1] 2 x GPU: | ns/day = 10.22 seconds/ns = 8449.94
CELLULOSE_PRODUCTION_NPT - 408,609 atoms PME
--------------------------------------------
CPU code 20 cores: | ns/day = 1.50 seconds/ns = 57599.58
[0] 1 x GPU: | ns/day = 56.81 seconds/ns = 1520.75
[1] 1 x GPU: | ns/day = 55.84 seconds/ns = 1547.41
Multiple Single GPU Run Performance
[0] 1 x GPU: | ns/day = 56.94 seconds/ns = 1517.34
[1] 1 x GPU: | ns/day = 55.36 seconds/ns = 1560.80
P2P 2 x GPU: | ns/day = 10.81 seconds/ns = 7992.21
Multiple 2xGPU Run Performance
[0,1] 2 x GPU: | ns/day = 10.36 seconds/ns = 8340.21
STMV_PRODUCTION_NPT - 1,067,095 atoms PME
-----------------------------------------
CPU code 20 cores: | ns/day = 0.87 seconds/ns = 99518.70
[0] 1 x GPU: | ns/day = 37.22 seconds/ns = 2321.40
[1] 1 x GPU: | ns/day = 36.74 seconds/ns = 2351.68
Multiple Single GPU Run Performance
[0] 1 x GPU: | ns/day = 37.18 seconds/ns = 2324.08
[1] 1 x GPU: | ns/day = 36.41 seconds/ns = 2372.87
P2P 2 x GPU: | ns/day = 5.71 seconds/ns = 15141.54
Multiple 2xGPU Run Performance
[0,1] 2 x GPU: | ns/day = 6.10 seconds/ns = 14159.46
TRPCAGE_PRODUCTION - 304 atoms GB
---------------------------------
CPU code 20 cores: | ns/day = 264.52 seconds/ns = 326.63
[0] 1 x GPU: | ns/day = 1323.58 seconds/ns = 65.28
[1] 1 x GPU: | ns/day = 1294.15 seconds/ns = 66.76
Multiple Single GPU Run Performance
[0] 1 x GPU: | ns/day = 1329.68 seconds/ns = 64.98
[1] 1 x GPU: | ns/day = 1291.21 seconds/ns = 66.91
MYOGLOBIN_PRODUCTION - 2,492 atoms GB
-------------------------------------
CPU code 20 cores: | ns/day = 12.19 seconds/ns = 7087.16
[0] 1 x GPU: | ns/day = 627.93 seconds/ns = 137.60
[1] 1 x GPU: | ns/day = 612.51 seconds/ns = 141.06
Multiple Single GPU Run Performance
[0] 1 x GPU: | ns/day = 634.44 seconds/ns = 136.18
[1] 1 x GPU: | ns/day = 625.32 seconds/ns = 138.17
P2P 2 x GPU: | ns/day = 373.74 seconds/ns = 231.17
Multiple 2xGPU Run Performance
[0,1] 2 x GPU: | ns/day = 382.78 seconds/ns = 225.72
NUCLEOSOME_PRODUCTION - 25,095 atoms GB
---------------------------------------
CPU code 20 cores: | ns/day = 0.14 seconds/ns = 603255.84
[0] 1 x GPU: | ns/day = 20.99 seconds/ns = 4115.68
[1] 1 x GPU: | ns/day = 20.51 seconds/ns = 4212.89
Multiple Single GPU Run Performance
[0] 1 x GPU: | ns/day = 20.94 seconds/ns = 4125.42
[1] 1 x GPU: | ns/day = 20.25 seconds/ns = 4265.78
P2P 2 x GPU: | ns/day = 28.44 seconds/ns = 3037.59
Multiple 2xGPU Run Performance
[0,1] 2 x GPU: | ns/day = 29.01 seconds/ns = 2977.92
> On Jun 14, 2021, at 10:50, Adrian Roitberg <roitberg.ufl.edu> wrote:
>
> K80 is a very old card by now, and it is possible that Amber will drop support for it at some point in the not so distant future.
>
> I am not sure one can do head to head comparison, but my back of the envelope calculation is that an RTX30X is around 5 or 6x faster (in ns/day) than an K80.
>
> Adrian
>
> On 6/14/21 9:34 AM, 东不拉 wrote:
>> [External Email]
>>
>> Dear Professor:
>>
>> I prepared a GPU workstation to perform AMBER calculations. A problem bothering me is that the cost of RTX30 series graphic cards are three times higher than their official releasing price at the present. And I noticed that Tesla k80 has reduced to an acceptable price for me.
>> I looked up informations for k80 and RTX3090 below: k80 contains 4992 CUDA cores, GPU Boosting frequency 875 MHz, 8.73 teraflops single-precision performance with NVIDIA GPU Boost; and 3090 contains 5248 FP32 CUDA cores, GPU Boosting frequency 1695 MHz, 35.7 teraflops single-precision performance.
>> My concerning is how much difference of AMBER performance between k80 and RTX3090 supporting? Which technical property is crucial for AMBER running speed and precision?
>> Thank you for your guiding.
>> Best Wishes
>> Yudong Sahng
>> _______________________________________________
>> AMBER mailing list
>> AMBER.ambermd.org
>> https://urldefense.proofpoint.com/v2/url?u=http-3A__lists.ambermd.org_mailman_listinfo_amber&d=DwICAg&c=sJ6xIWYx-zLMB3EPkvcnVg&r=dl7Zd5Rzbdvo14I2ndQf4w&m=eVox8ZFZl3nQ1t84xyC7uXxYclUO3vzApU9fhWYtoQw&s=UbNGAh_qb2OubgIk0YOoloS2TDheV0oypuULcm7lK3s&e=
>
> --
> Dr. Adrian E. Roitberg
> V.T. and Louise Jackson Professor in Chemistry
> Department of Chemistry
> University of Florida
> roitberg.ufl.edu
> 352-392-6972
>
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon Jun 14 2021 - 09:30:02 PDT
