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2023年4月26日 4:34 AM #2975

k-okuwaki

キーマスター

対象:
- (A) GPCR + CAU (Mw: 298.38) (FMODB ID: P9M92)
- (B) GPCR + P0G (Mw: 370.44) (FMODB ID: XNZ9Q)
基底関数: 6-31G(d)
スタックサイズ: 256 MB
結論: 分子量 300-370 程度のリガンドの場合、8-16ノード、max-proc-per-node は 2 での利用がお勧めです。

<< 詳細データ >>

BasisSet = Conv MP2
- Node = 8
  - Procs/Node = 1 (Threads = 48; Total Procs = 8; Memory = 12000)
    (A) 43900.5 sec. = 12.2 hr. → 97.6 node×hr.
    (B) 47520.3 sec. = 13.2 hr. → 105.6 node×hr.
  - Procs/Node = 2 (Threads = 24; Toatl Procs = 16; Memory = 6000)
    (A) 27583.8 sec. = 7.7 hr. → 61.3 node×hr.
    (B) 29799.2 sec. = 8.3 hr. → 66.2 node×hr.
- Node = 12
  - Procs/Node = 1 (Threads = 48; Total Procs = 12; Memory = 12000)
    (A) 29327.5 sec. = 8.1 hr. → 97.8 node×hr.
    (B) 31870.7 sec. = 8.9 hr. → 106.2 node×hr.
  - Procs/Node = 2 (Threads = 24; Toatl Procs = 24; Memory = 6000)
    (A) 18638.1 sec. = 5.2 hr. → 62.1 node×hr.
    (B) 20154.3 sec. = 5.6 hr. → 67.2 node×hr.
- Node = 16
  - Procs/Node = 1 (Threads = 48; Total Procs = 16; Memory = 12000)
    (A) 22794.4 sec. = 6.3 hr. → 101.3 node×hr.
    (B) 23806.1 sec. = 6.6 hr. → 105.8 node×hr.
  - Procs/Node = 2 (Threads = 24; Toatl Procs = 32; Memory = 6000)
    (A) 14010.0 sec. = 3.9 hr. → 62.3 node×hr.
    (B) 15340.5 sec. = 4.3 hr. → 68.2 node×hr.
- Node = 24
  - Procs/Node = 1 (Threads = 48; Total Procs = 24; Memory = 12000)
    (A) 14969.7 sec. = 4.2 hr. → 99.8 node×hr.
    (B) 16269.2 sec. = 4.5 hr. = 108.5 node×hr.
  - Procs/Node = 2 (Threads = 24; Toatl Procs = 48; Memory = 6000)
    (A) 9614.3 sec. = 2.7 hr. → 64.1 node×hr.
    (B) 11394.3 sec. = 3.2 hr. = 76.0 node×hr.
- Node = 32
  - Procs/Node = 1 (Threads = 48; Total Procs = 32; Memory = 12000)
    (A) 11267.2 sec. = 3.1 hr. → 100.2 node×hr.
    (B) 12367.9 sec. = 3.4 hr. → 109.9 node×hr.
  - Procs/Node = 2 (Threads = 24; Toatl Procs = 64; Memory = 6000)
    (A) 7447.0 sec. = 2.1 hr. → 66.2 node×hr.
    (B) 9316.6 sec. = 2.6 hr. → 82.8 node×hr.
- Node = 48
  - Procs/Node = 1 (Threads = 48; Total Procs = 48; Memory = 12000)
    (A) 7729.9 sec. = 2.1 hr. → 103.1 node×hr.
    (B) 9031.7 sec. = 2.5 hr. → 120.4 node×hr.
  - Procs/Node = 2 (Threads = 24; Toatl Procs = 96; Memory = 6000)
    (A) 5762.2 sec. = 1.6 hr. → 76.8 node×hr.
    (B) 7531.4 sec. = 2.1 hr. → 100.4 node×hr.
- Node = 96
  - Procs/Node = 1 (Threads = 48; Total Procs = 96; Memory = 12000)
    (A) 4475.5 sec. = 1.2 hr. → 119.3 node×hr.
    (B) 5902.0 sec. = 1.6 hr. → 157.4 node×hr.
  - Procs/Node = 2 (Threads = 24; Toatl Procs = 192; Memory = 6000)
    (A) 3908.5 sec. = 1.1 hr. → 104.2 node×hr.
    (B) 5792.7 sec. = 1.6 hr. → 154.5 node×hr.
- Node = 192
  - Procs/Node = 1 (Threads = 48; Total Procs = 192; Memory = 12000)
    (A) 2891.2 sec. = 0.8 hr. → 154.2 node×hr.
    (B) 4435.8 sec. = 1.2 hr. → 236.6 node×hr.
  - Procs/Node = 2 (Threads = 24; Toatl Procs = 384; Memory = 6000)
    (A) 2835.9 sec. = 0.8 hr. → 151.2 node×hr.
    (B) 4901.4 sec. = 1.4 hr. → 261.4 node×hr.
- Node = 384
  - Procs/Node = 1 (Threads = 48; Total Procs = 384; Memory = 12000)
    (A) 2327.9 sec. = 0.6 hr. → 248.3 node×hr.
    (B) 3803.1 sec. = 1.1 hr. → 405.7 node×hr.
  - Procs/Node = 2 (Threads = 24; Toatl Procs = 768; Memory = 6000)
    (A) 2886.7 sec. = 0.8 hr. → 307.9 node×hr.
    (B) 5100.2 sec. = 1.4 hr. → 544.0 node×hr.
BasisSet = CDAM-MP2
- Node = 8
  - Procs/Node = 1 (Threads = 48; Total Procs = 8; Memory = 12000)
    (A) 33986.5 sec. = 9.4 hr. → 75.5 node×hr.
    (B) 47500.4 sec. = 13.2 hr. → 105.6 node×hr.
  - Procs/Node = 2 (Threads = 24; Toatl Procs = 16; Memory = 6000)
    (A) 22927.6 sec. = 6.4 hr. → 51.0 node×hr.
    (B) 29836.8 sec. = 8.3 hr. → 66.3 node×hr.
- Node = 12
  - Procs/Node = 1 (Threads = 48; Total Procs = 12; Memory = 12000)
    (A) 22624.9 sec. = 6.3 hr. → 75.4 node×hr.
    (B) 31834.8 sec. = 8.8 hr. → 106.1 node×hr.
  - Procs/Node = 2 (Threads = 24; Toatl Procs = 24; Memory = 6000)
    (A) 15377.5 sec. = 4.3 hr. → 51.3 node×hr.
    (B) 20155 sec. = 5.6 hr. → 67.2 node×hr.
- Node = 16
  - Procs/Node = 1 (Threads = 48; Total Procs = 16; Memory = 12000)
    (A) 17833.5 sec. = 5.0 hr. → 79.3 node×hr.
    (B) 23790.3 sec. = 6.6 hr. → 105.7 node×hr.
  - Procs/Node = 2 (Threads = 24; Toatl Procs = 32; Memory = 6000)
    (A) 11765.4 sec. = 3.3 hr. → 52.3 node×hr.
    (B) 15344.1 sec. = 4.3 hr. → 68.2 node×hr.
- Node = 24
  - Procs/Node = 1 (Threads = 48; Total Procs = 24; Memory = 12000)
    (A) 11448.9 sec. = 3.2 hr. → 76.3 node×hr.
    (B) 16279.3 sec. = 4.5 hr. → 108.5 node×hr.
  - Procs/Node = 2 (Threads = 24; Toatl Procs = 48; Memory = 6000)
    (A) 7881.0 sec. = 2.2 hr. → 52.5 node×hr.
    (B) 11394.4 sec. = 3.2 hr. → 76.0 node×hr.
- Node = 32
  - Procs/Node = 1 (Threads = 48; Total Procs = 32; Memory = 12000)
    (A) 8647.4 sec. = 2.4 hr. → 76.9 node×hr.
    (B) 12360.1 sec. = 3.4 hr. → 109.9 node×hr.
  - Procs/Node = 2 (Threads = 24; Toatl Procs = 64; Memory = 6000)
    (A) 6224.7 sec. = 1.7 hr. → 55.3 node×hr.
    (B) 9060.5 sec. = 2.5 hr. → 80.5 node×hr.
- Node = 48
  - Procs/Node = 1 (Threads = 48; Total Procs = 48; Memory = 12000)
    (A) 5823.0 sec. = 1.6 hr. → 77.6 node×hr.
    (B) 9031.9 sec. = 2.5 hr. → 120.4 node×hr.
  - Procs/Node = 2 (Threads = 24; Toatl Procs = 96; Memory = 6000)
    (A) 4733.1 sec. = 1.3 hr. → 63.1 node×hr.
    (B) 7544.9 sec. = 2.1 hr. → 100.6 node×hr.
- Node = 96
  - Procs/Node = 1 (Threads = 48; Total Procs = 96; Memory = 12000)
    (A) 3324.5 sec. = 0.9 hr. → 88.7 node×hr.
    (B) 5913.6 sec. = 1.6 hr. → 157.7 node×hr.
  - Procs/Node = 2 (Threads = 24; Toatl Procs = 192; Memory = 6000)
    (A) 3100.3 sec. = 0.9 hr. → 82.7 node×hr.
    (B) 5790.6 sec. = 1.6 hr. → 154.4 node×hr.
- Node = 192
  - Procs/Node = 1 (Threads = 48; Total Procs = 192; Memory = 12000)
    (A) 2240.4 sec. = 0.6 hr. → 119.5 node×hr.
    (B) 4437.1 sec. = 1.2 hr. → 236.6 node×hr.
  - Procs/Node = 2 (Threads = 24; Toatl Procs = 384; Memory = 6000)
    (A) 2346.3 sec. = 0.7 hr. → 125.1 node×hr.
    (B) 4920.9 sec. = 1.4 hr. → 262.4 node×hr.
- Node = 384
  - Procs/Node = 1 (Threads = 48; Total Procs = 384; Memory = 12000)
    (A) 1737.5 sec. = 0.5 hr. → 185.3 node×hr.
    (B) 3629.5 sec. = 1.0 hr. → 387.1 node×hr.
  - Procs/Node = 2 (Threads = 24; Toatl Procs = 768; Memory = 6000)
    (A) 2090.9 sec. = 0.6 hr. → 223.0 node×hr.
    (B) 5105.7 sec. = 1.4 hr. → 544.6 node×hr.

この返信は1ヶ月前にk-okuwakiが編集しました。
この返信は1ヶ月前にk-okuwakiが編集しました。