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[求助]
Abinit 并行運算和串行運算的差別
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大家好，我是剛深入學(xué)習(xí)使用Abinit，我在自己的電腦上面串行編譯了Abinit的程序，之后又在學(xué)校集群上面裝了同一個版本并行編譯后的Abinit。 我在自己電腦上面試驗計算ZrO2例子的時候，發(fā)現(xiàn)能正常輸出結(jié)果和分析結(jié)果，用了大概1個多小時。 但是同一個輸入文件我上傳到集群上，用12個核，并行了將近一天，還是沒有結(jié)束，感覺里面應(yīng)該有問題，不得已殺死任務(wù)，請問這是怎么回事？ 并行提交任務(wù)指令： bsub -q normal -n 12 -o %J.log -e %J.err -i zroo.files mpijob abinit 下面是計算的輸入文件： # ZrO2-cubic # # Computation of the band structure. # First, a SCF density computation, then a non-SCF band structure calculation. ndtset 2 #Dataset 1 : usual self-consistent calculation kptopt1 1 # Option for the automatic generation of k points, # taking into account the symmetry nshiftk1 4 shiftk1 0.5 0.5 0.5 # These shifts will be the same for all grids 0.5 0.0 0.0 0.0 0.5 0.0 0.0 0.0 0.5 ngkpt1 8 8 8 prtden1 1 # Print the density, for use by dataset 2 toldfe1 1.0d-20 # This value is way too large for most realistic studies of materials iscf1 5 #Dataset 2 : the band structure iscf2 -2 getden2 -1 kptopt2 -5 nband2 30 ndivk2 10 12 18 8 8 # 10, 12 and 18,8,8 divisions of the 5 segments, delimited # by 6 points. tolwfr2 1.0d-20 kptbounds2 0.5 0.25 0.75 # W point 0.5 0.0 0.0 # L point 0.0 0.0 0.0 # Gamma point 0.5 0.0 0.5 # X point 0.5 0.25 0.75 # W point 0.0 0.0 0.0 # Gamma point in another cell. # tolwfr2 1.0d-12 enunit2 0 # Will output the eigenenergies in Har prteig2 1 # #Definition of the unit cell acell 3*9.48196 # This is equivalent to 9.48196 9.48196 9.48196 rprim 0.0 0.5 0.5 # FCC primitive vectors (to be scaled by acell) 0.5 0.0 0.5 0.5 0.5 0.0 #Definition of the atom types ntypat 2 # There is two types of atom znucl 8 40 # The keyword "znucl" refers to the atomic number of the # possible type(s) of atom. The pseudopotential(s) # mentioned in the "files" file must correspond # to the type(s) of atom. Here, the only type is Silicon. #Definition of the atoms natom 3 # There are 3 atoms typat 1 1 2 # xred # This keyword indicate that the location of the atoms # will follow, one triplet of number for each atom 0.0 0.0 0.0 # Triplet giving the REDUCED coordinate of atom 1. 1/4 1/4 1/4 # Triplet giving the REDUCED coordinate of atom 2. 3/4 3/4 3/4 # #Definition of the planewave basis set ecut 40.0 # Maximal kinetic energy cut-off, in Hartree #Definition of the SCF procedure nstep 60 # Maximal number of SCF cycles diemac 3.0 # Although this is not mandatory, it is worth to # precondition the SCF cycle. The model dielectric # function used as the standard preconditioner # is described in the "dielng" input variable section. # Here, we follow the prescription for bulk silicon. # add to conserve old < 6.7.2 behavior for calculating forces at each SCF step optforces 1 |
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5樓2012-03-30 20:36:04
2樓2012-03-14 16:54:28
3樓2012-03-14 16:57:57
mailoliver
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