CP2K专题

CP2K GPU运行参数：MPI、OMP与后端日志

给出P100/V100原生提交、每卡一MPI两线程、完整PBE/HF输入和判断实际GPU路径的日志操作。

更新于 2026-11-13约 12 分钟阅读按任务与环境选择适用配置

阅读本篇目录

先固定科学输入，再调整并行参数，才能区分“计算方法变了”和“同一任务运行更快了”。本篇展示GPU专题真正使用的输入与命令。

1. 下载#

下载CP2K GPU输入、实际输出、CSV与绘图资料包，保存为example.zip：

python3 -m zipfile -e example.zip .
cd cp2k-gpu-practical-data
bash results.sh
bash read.sh
bash plot.sh

资料来自2026年10月22日实际Slurm计算；本次复用结果，不重新跑性能任务。data/是逐次数据，reference-results/保存原生输出，figures/为可重画图片。

2. 看完整PBE32输入#

cat inputs/pbe32.inp

展开96原子PBE32完整输入

&GLOBAL
  EPS_CHECK_DIAG 1.0E-12
  PRINT_LEVEL MEDIUM
  PROJECT pbe32
  RUN_TYPE ENERGY_FORCE
&END GLOBAL

&MOTION
  &MD
    ENSEMBLE NVE
    STEPS 10
    TEMPERATURE 300.0
    TIMESTEP 0.5
  &END MD
&END MOTION

&FORCE_EVAL
  METHOD QS
  &DFT
    BASIS_SET_FILE_NAME GTH_BASIS_SETS
    POTENTIAL_FILE_NAME POTENTIAL
    &MGRID
      CUTOFF 280
      REL_CUTOFF 30
    &END MGRID
    &QS
      EPS_DEFAULT 1.0E-12
      EXTRAPOLATION_ORDER 3
      WF_INTERPOLATION PS
    &END QS
    &SCF
      EPS_SCF 1.0E-7
      MAX_SCF 300
      SCF_GUESS ATOMIC
      &OT ON
        PRECONDITIONER FULL_SINGLE_INVERSE
        MINIMIZER DIIS
      &END OT
      # SCF_GUESS        RESTART
      # EPS_SCF      1.0E-7
      &PRINT
        &RESTART OFF
        &END RESTART
      &END PRINT
    &END SCF
    &XC
      &XC_FUNCTIONAL PBE
      &END XC_FUNCTIONAL
    &END XC
  &END DFT
  &SUBSYS
    &CELL
      ABC 9.8528 9.8528 9.8528
    &END CELL
    # 32 H2O (TIP5P,1bar,300K) a = 9.8528
    &COORD
      O       2.280398       9.146539       5.088696
      O       1.251703       2.406261       7.769908
      O       1.596302       6.920128       0.656695
      O       2.957518       3.771868       1.877387
      O       0.228972       5.884026       6.532308
      O       9.023431       6.119654       0.092451
      O       7.256289       8.493641       5.772041
      O       5.090422       9.467016       0.743177
      O       6.330888       7.363471       3.747750
      O       7.763819       8.349367       9.279457
      O       8.280798       3.837153       5.799282
      O       8.878250       2.025797       1.664102
      O       9.160372       0.285100       6.871004
      O       4.962043       4.134437       0.173376
      O       2.802896       8.690383       2.435952
      O       9.123223       3.549232       8.876721
      O       1.453702       1.402538       2.358278
      O       6.536550       1.146790       7.609732
      O       2.766709       0.881503       9.544263
      O       0.856426       2.075964       5.010625
      O       6.386036       1.918950       0.242690
      O       2.733023       4.452756       5.850203
      O       4.600039       9.254314       6.575944
      O       3.665373       6.210561       3.158420
      O       3.371648       6.925594       7.476036
      O       5.287920       3.270653       6.155080
      O       5.225237       6.959594       9.582991
      O       0.846293       5.595877       3.820630
      O       9.785620       8.164617       3.657879
      O       8.509982       4.430362       2.679946
      O       1.337625       8.580920       8.272484
      O       8.054437       9.221335       1.991376
      H       1.762019       9.820429       5.528454
      H       3.095987       9.107088       5.588186
      H       0.554129       2.982634       8.082024
      H       1.771257       2.954779       7.182181
      H       2.112148       6.126321       0.798136
      H       1.776389       7.463264       1.424030
      H       3.754249       3.824017       1.349436
      H       3.010580       4.524142       2.466878
      H       0.939475       5.243834       6.571945
      H       0.515723       6.520548       5.877445
      H       9.852960       6.490366       0.393593
      H       8.556008       6.860063      -0.294256
      H       7.886607       7.941321       6.234506
      H       7.793855       9.141028       5.315813
      H       4.467366       9.971162       0.219851
      H       5.758685      10.102795       0.998994
      H       6.652693       7.917443       3.036562
      H       6.711966       7.743594       4.539279
      H       7.751955       8.745180      10.150905
      H       7.829208       9.092212       8.679343
      H       8.312540       3.218330       6.528858
      H       8.508855       4.680699       6.189990
      H       9.742249       1.704975       1.922581
      H       8.799060       2.876412       2.095861
      H       9.505360       1.161677       6.701213
      H       9.920117      -0.219794       7.161006
      H       4.749903       4.186003      -0.758595
      H       5.248010       5.018415       0.403676
      H       3.576065       9.078451       2.026264
      H       2.720238       9.146974       3.273164
      H       9.085561       4.493058       9.031660
      H       9.215391       3.166305       9.749133
      H       1.999705       2.060411       1.927796
      H       1.824184       0.564565       2.081195
      H       7.430334       0.849764       7.438978
      H       6.576029       1.537017       8.482885
      H       2.415851       1.576460       8.987338
      H       2.276957       0.099537       9.289499
      H       1.160987       1.818023       4.140602
      H       0.350256       2.874437       4.860741
      H       5.768804       2.638450       0.375264
      H       7.221823       2.257514       0.563730
      H       3.260797       5.243390       5.962382
      H       3.347848       3.732214       5.988196
      H       5.328688       9.073059       5.982269
      H       5.007063       9.672150       7.334875
      H       4.566850       6.413356       3.408312
      H       3.273115       7.061666       2.963521
      H       3.878372       7.435003       6.843607
      H       3.884673       6.966316       8.283117
      H       5.918240       3.116802       5.451335
      H       5.355924       2.495093       6.711958
      H       5.071858       7.687254      10.185667
      H       6.106394       7.112302       9.241707
      H       1.637363       5.184910       4.169264
      H       0.427645       4.908936       3.301903
      H       9.971698       7.227076       3.709104
      H      10.647901       8.579244       3.629806
      H       8.046808       5.126383       2.213838
      H       7.995317       4.290074       3.474723
      H       1.872601       7.864672       7.930401
      H       0.837635       8.186808       8.987268
      H       8.314696      10.115534       2.212519
      H       8.687134       8.667252       2.448452
    &END COORD
    &KIND H
      BASIS_SET TZV2P-GTH
      POTENTIAL GTH-PBE-q1
    &END KIND
    &KIND O
      BASIS_SET TZV2P-GTH
      POTENTIAL GTH-PBE-q6
    &END KIND
  &END SUBSYS
  &PRINT
    &FORCES ON
    &END FORCES
  &END PRINT
&END FORCE_EVAL

本例使用OT求解与固定PBE输入。安装了ELPA不表示OT任务就在进行ELPA对角化；不要为启用某个GPU库随意切换电子求解方法。

3. MPI与线程对应关系#

本例每张GPU对应1个MPI rank，每rank使用2个OpenMP线程，MPICH用-bind-to core:2绑定。单卡脚本关键段为：

cat p100-pbe32-1g.slurm

#!/bin/bash
#SBATCH --job-name=cp2k-pbe32
#SBATCH --partition=gpu-8p100-hs
#SBATCH --nodes=1
#SBATCH --ntasks=1
#SBATCH --cpus-per-task=2
#SBATCH --gres=gpu:p100-16g:1
#SBATCH --time=00:20:00
#SBATCH --output=cp2k-%j.out
set -euo pipefail
source /etc/profile.d/lmod.sh
module purge
module load cp2k/2026.2-p100
export PYTHONDONTWRITEBYTECODE=1
python3 run.py p100 pbe32 1

多卡时ntasks、gres与程序传入卡数一起变化，cpus-per-task=2保持。本例只是测试起点，并不证明所有CP2K任务的最优线程数都是2。

先在新解压目录选择与账号资源相符的提交脚本，例如P100单卡或V100 16GB单卡：

sbatch p100-pbe32-1g.slurm

或：

sbatch v100-pbe32-1g.slurm

这是核时GPU分区的示例脚本。套餐账号应使用yskit中对应账号、平台的CP2K模板，并保持本例MPI/OMP与GPU申请匹配。每个作业只跑一个配置，先预热一次，再正式运行三次；不会自动提交全部配置。新结果可以这样读取：

python3 read-one.py work/p100-pbe32-1g/r1

完整历史比较仍用bash read.sh。不要把Slurm脚本直接改成在登录节点执行，也不要把P100模块用于V100任务。

4. 程序实际怎样启动#

加载正确模块并获得Slurm资源后，P100双卡的核心命令相当于：

export OMP_NUM_THREADS=2
export OMP_PLACES=cores
export OMP_PROC_BIND=close
/public/software/cp2k/deps/2026.2/p100/mpich-5.0.1/bin/mpiexec \
  -bind-to core:2 -np 2 \
  /public/software/cp2k/2026.2/p100/bin/cp2k.psmp -i input.inp -o cp2k.out

这段用于解释提交脚本，正式运行仍通过Slurm。不要额外覆盖Slurm分配的CUDA_VISIBLE_DEVICES去占用其他GPU。

5. 从日志确认路径#

grep -E 'DBCSR.*ACC|DBCSR.*GPU|CUDA|libGint' reference-results/p100/pbe32-1g-r1/cp2k.out
grep 'SCF run converged' reference-results/p100/pbe32-1g-r1/cp2k.out
grep 'ENERGY|' reference-results/p100/pbe32-1g-r1/cp2k.out

DBCSR| ACC: GPU backend is enabled T证明该后端可用；再结合GPU设备利用、具体GRID/积分调用和程序阶段判断实际负载。仅分配到显卡、版本字符串带CUDA或设备占用非零，都不足以说明每个环节在GPU计算。

DBCSR/MM_DRIVER控制主机端矩阵乘法，看到XSMM不能直接认定整个程序关闭GPU。详细选项参见DBCSR输入。

6. 精确交换输入#

cat inputs/hfx3.inp

展开三水HF与libGint完整输入

&GLOBAL
  EPS_CHECK_DIAG 1.0E-8
  PRINT_LEVEL Medium
  PROJECT hfx3
  RUN_TYPE ENERGY
&END GLOBAL

&FORCE_EVAL
  METHOD QS
  &DFT
    BASIS_SET_FILE_NAME GTH_BASIS_SETS
    POTENTIAL_FILE_NAME POTENTIAL
    &MGRID
      CUTOFF 80
      REL_CUTOFF 40
    &END MGRID
    &QS
      EPS_DEFAULT 1.0E-12
      EXTRAPOLATION_ORDER 3
      WF_INTERPOLATION PS
    &END QS
    &SCF
      EPS_SCF 1.0E-9
      MAX_SCF 200
      SCF_GUESS ATOMIC
      &OT ON
        PRECONDITIONER FULL_SINGLE_INVERSE
        MINIMIZER DIIS
      &END OT
      &PRINT
        &RESTART OFF
        &END RESTART
      &END PRINT
    &END SCF
    &XC
      &HF
        HFX_LIBRARY libgint
        &INTERACTION_POTENTIAL
          CUTOFF_RADIUS 4.5
          POTENTIAL_TYPE TRUNCATED
          T_C_G_DATA t_c_g.dat
        &END INTERACTION_POTENTIAL
        &MEMORY
          EPS_STORAGE_SCALING 0.1
          MAX_MEMORY 1000
        &END MEMORY
        &SCREENING
          EPS_SCHWARZ 1.0E-10
        &END SCREENING
      &END HF
      &XC_FUNCTIONAL NONE
      &END XC_FUNCTIONAL
    &END XC
  &END DFT
  &SUBSYS
    &CELL
      ABC 9.8528 9.8528 9.8528
    &END CELL
    # 3 H2O cut from 32 H2O (TIP5P,1bar,300K) a = 9.8528
    &COORD
      O       2.280398       9.146539       5.088696
      H       1.762019       9.820429       5.528454
      H       3.095987       9.107088       5.588186
      O       1.251703       2.406261       7.769908
      H       0.554129       2.982634       8.082024
      H       1.771257       2.954779       7.182181
      O       1.596302       6.920128       0.656695
      H       2.112148       6.126321       0.798136
      H       1.776389       7.463264       1.424030
    &END COORD
    &KIND H
      BASIS_SET DZVP-GTH
      POTENTIAL GTH-PADE-q1
    &END KIND
    &KIND O
      BASIS_SET DZVP-GTH
      POTENTIAL GTH-PADE-q6
    &END KIND
  &END SUBSYS
&END FORCE_EVAL

保留HFX_LIBRARY、TRUNCATED势及截断半径、SCF与Schwarz阈值的一致性。改变这些条件后，能量差不再只是GPU后端差异，应重新定义数值比较。

需要根据你的体系选择资源？联系讨论计算需求。实际可用软件与权限，以当前账户和运行环境为准。