求助：QE报错unable to create directory ./tmp/Si2.save/

hdb · 发表于 Post on 2023-5-11 11:18:37

最近在使用elastic和qe计算力学性质，使用多线程并行提交任务时，我的部分计算出现错误unable to create directory ./tmp/Si2.save/。输入文件如下：

Dst01_10
&CONTROL
calculation = 'relax'
prefix = 'Si2'
outdir = './tmp'
pseudo_dir = './'
verbosity = 'low'
restart_mode = 'from_scratch'
tstress = .true.
tprnfor = .true.
/
&SYSTEM
ibrav = 0
celldm(1) = 7.306706081043844
nat = 2
ntyp = 1
ecutwfc = 30.0
ecutrho = 240.0
occupations = 'smearing'
nosym = .false.
smearing = 'gaussian'
degauss = 1.0e-2
/
&ELECTRONS
electron_maxstep = 200
conv_thr = 1.0d-6
mixing_mode = 'plain'
mixing_beta = 0.4
/
&IONS
/
ATOMIC_SPECIES
Si 28.0855 Si.pbe-n-rrkjus_psl.1.0.0.UPF
ATOMIC_POSITIONS (crystal)
Si 0.0000000000 0.0000000000 0.0000000000
Si 0.2500000000 0.2500000000 0.2500000000
K_POINTS (automatic)
13 13 13 0 0 0
CELL_PARAMETERS (cubic)
-0.5196152423 0.0000000000 0.5196152423
0.0000000000 0.5196152423 0.5196152423
-0.5196152423 0.5196152423 0.0000000000

复制代码

输出文件如下：

Program PWSCF v.7.0 starts on 11May2023 at 11: 8:11
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI & OpenMP), running on 4 processor cores
Number of MPI processes: 4
Threads/MPI process: 1
MPI processes distributed on 1 nodes
R & G space division: proc/nbgrp/npool/nimage = 4
941 MiB available memory on the printing compute node when the environment starts
Reading input from Dst01_10.in
Message from routine read_cards :
DEPRECATED: no units specified in CELL_PARAMETERS card
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 4
Message from routine setup:
using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 118 60 21 1712 605 132
Max 119 61 22 1715 606 135
Sum 475 241 85 6855 2421 531
Using Slab Decomposition
bravais-lattice index = 0
lattice parameter (alat) = 7.3067 a.u.
unit-cell volume = 109.4562 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
number of electrons = 8.00
number of Kohn-Sham states= 8
kinetic-energy cutoff = 30.0000 Ry
charge density cutoff = 240.0000 Ry
scf convergence threshold = 1.0E-06
mixing beta = 0.4000
number of iterations used = 8 plain mixing
energy convergence thresh.= 1.0E-04
force convergence thresh. = 1.0E-03
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)
nstep = 50
celldm(1)= 7.306706 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( -0.519615 0.000000 0.519615 )
a(2) = ( 0.000000 0.519615 0.519615 )
a(3) = ( -0.519615 0.519615 0.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( -0.962250 -0.962250 0.962250 )
b(2) = ( 0.962250 0.962250 0.962250 )
b(3) = ( -0.962250 0.962250 -0.962250 )
PseudoPot. # 1 for Si read from file:
./Si.pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: 0b0bb1205258b0d07b9f9672cf965d36
Pseudo is Ultrasoft + core correction, Zval = 4.0
Generated using "atomic" code by A. Dal Corso v.5.1
Using radial grid of 1141 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Si 4.00 28.08550 Si( 1.00)
48 Sym. Ops., with inversion, found (24 have fractional translation)
Cartesian axes
site n. atom positions (alat units)
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 Si tau( 2) = ( -0.2598076 0.2598076 0.2598076 )
number of k points= 84 Gaussian smearing, width (Ry)= 0.0100
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0009103
k( 2) = ( -0.0740193 0.0740193 -0.0740193), wk = 0.0072827
k( 3) = ( -0.1480385 0.1480385 -0.1480385), wk = 0.0072827
k( 4) = ( -0.2220578 0.2220578 -0.2220578), wk = 0.0072827
k( 5) = ( -0.2960771 0.2960771 -0.2960771), wk = 0.0072827
k( 6) = ( -0.3700963 0.3700963 -0.3700963), wk = 0.0072827
k( 7) = ( -0.4441156 0.4441156 -0.4441156), wk = 0.0072827
k( 8) = ( 0.0000000 0.1480385 0.0000000), wk = 0.0054620
k( 9) = ( -0.0740193 0.2220578 -0.0740193), wk = 0.0218480
k( 10) = ( -0.1480385 0.2960771 -0.1480385), wk = 0.0218480
k( 11) = ( -0.2220578 0.3700963 -0.2220578), wk = 0.0218480
k( 12) = ( -0.2960771 0.4441156 -0.2960771), wk = 0.0218480
k( 13) = ( -0.3700963 0.5181349 -0.3700963), wk = 0.0218480
k( 14) = ( 0.5181349 -0.3700963 0.5181349), wk = 0.0218480
k( 15) = ( 0.4441156 -0.2960771 0.4441156), wk = 0.0218480
k( 16) = ( 0.3700963 -0.2220578 0.3700963), wk = 0.0218480
k( 17) = ( 0.2960771 -0.1480385 0.2960771), wk = 0.0218480
k( 18) = ( 0.2220578 -0.0740193 0.2220578), wk = 0.0218480
k( 19) = ( 0.1480385 0.0000000 0.1480385), wk = 0.0109240
k( 20) = ( 0.0000000 0.2960771 0.0000000), wk = 0.0054620
k( 21) = ( -0.0740193 0.3700963 -0.0740193), wk = 0.0218480
k( 22) = ( -0.1480385 0.4441156 -0.1480385), wk = 0.0218480
k( 23) = ( -0.2220578 0.5181349 -0.2220578), wk = 0.0218480
k( 24) = ( -0.2960771 0.5921541 -0.2960771), wk = 0.0218480
k( 25) = ( 0.5921541 -0.2960771 0.5921541), wk = 0.0218480
k( 26) = ( 0.5181349 -0.2220578 0.5181349), wk = 0.0218480
k( 27) = ( 0.4441156 -0.1480385 0.4441156), wk = 0.0218480
k( 28) = ( 0.3700963 -0.0740193 0.3700963), wk = 0.0218480
k( 29) = ( 0.2960771 0.0000000 0.2960771), wk = 0.0109240
k( 30) = ( 0.0000000 0.4441156 0.0000000), wk = 0.0054620
k( 31) = ( -0.0740193 0.5181349 -0.0740193), wk = 0.0218480
k( 32) = ( -0.1480385 0.5921541 -0.1480385), wk = 0.0218480
k( 33) = ( -0.2220578 0.6661734 -0.2220578), wk = 0.0218480
k( 34) = ( 0.6661734 -0.2220578 0.6661734), wk = 0.0218480
k( 35) = ( 0.5921541 -0.1480385 0.5921541), wk = 0.0218480
k( 36) = ( 0.5181349 -0.0740193 0.5181349), wk = 0.0218480
k( 37) = ( 0.4441156 0.0000000 0.4441156), wk = 0.0109240
k( 38) = ( 0.0000000 0.5921541 0.0000000), wk = 0.0054620
k( 39) = ( -0.0740193 0.6661734 -0.0740193), wk = 0.0218480
k( 40) = ( -0.1480385 0.7401927 -0.1480385), wk = 0.0218480
k( 41) = ( 0.7401927 -0.1480385 0.7401927), wk = 0.0218480
k( 42) = ( 0.6661734 -0.0740193 0.6661734), wk = 0.0218480
k( 43) = ( 0.5921541 0.0000000 0.5921541), wk = 0.0109240
k( 44) = ( 0.0000000 0.7401927 0.0000000), wk = 0.0054620
k( 45) = ( -0.0740193 0.8142119 -0.0740193), wk = 0.0218480
k( 46) = ( 0.8142119 -0.0740193 0.8142119), wk = 0.0218480
k( 47) = ( 0.7401927 0.0000000 0.7401927), wk = 0.0109240
k( 48) = ( 0.0000000 0.8882312 0.0000000), wk = 0.0054620
k( 49) = ( 0.8882312 0.0000000 0.8882312), wk = 0.0109240
k( 50) = ( -0.1480385 0.2960771 -0.0000000), wk = 0.0218480
k( 51) = ( -0.2220578 0.3700963 -0.0740193), wk = 0.0436959
k( 52) = ( -0.2960771 0.4441156 -0.1480385), wk = 0.0436959
k( 53) = ( -0.3700963 0.5181349 -0.2220578), wk = 0.0436959
k( 54) = ( 0.5181349 -0.3700963 0.6661734), wk = 0.0436959
k( 55) = ( -0.1480385 0.4441156 0.0000000), wk = 0.0218480
k( 56) = ( -0.2220578 0.5181349 -0.0740193), wk = 0.0436959
k( 57) = ( -0.2960771 0.5921541 -0.1480385), wk = 0.0436959
k( 58) = ( 0.5921541 -0.2960771 0.7401927), wk = 0.0436959
k( 59) = ( 0.5181349 -0.2220578 0.6661734), wk = 0.0436959
k( 60) = ( 0.4441156 -0.1480385 0.5921541), wk = 0.0436959
k( 61) = ( 0.3700963 -0.0740193 0.5181349), wk = 0.0436959
k( 62) = ( 0.2960771 0.0000000 0.4441156), wk = 0.0218480
k( 63) = ( -0.1480385 0.5921541 0.0000000), wk = 0.0218480
k( 64) = ( -0.2220578 0.6661734 -0.0740193), wk = 0.0436959
k( 65) = ( 0.6661734 -0.2220578 0.8142119), wk = 0.0436959
k( 66) = ( 0.5921541 -0.1480385 0.7401927), wk = 0.0436959
k( 67) = ( 0.5181349 -0.0740193 0.6661734), wk = 0.0436959
k( 68) = ( 0.4441156 0.0000000 0.5921541), wk = 0.0218480
k( 69) = ( -0.1480385 0.7401927 0.0000000), wk = 0.0218480
k( 70) = ( 0.7401927 -0.1480385 0.8882312), wk = 0.0436959
k( 71) = ( 0.6661734 -0.0740193 0.8142119), wk = 0.0436959
k( 72) = ( 0.5921541 0.0000000 0.7401927), wk = 0.0218480
k( 73) = ( 0.8142119 -0.0740193 0.9622504), wk = 0.0218480
k( 74) = ( 0.7401927 0.0000000 0.8882312), wk = 0.0218480
k( 75) = ( -0.2960771 0.5921541 -0.0000000), wk = 0.0218480
k( 76) = ( 0.5921541 -0.2960771 0.8882312), wk = 0.0436959
k( 77) = ( 0.5181349 -0.2220578 0.8142119), wk = 0.0436959
......
7 13.3395 17.4365 19.8668 23.1998 24.1815 25.3732 26.5874
k = 0.2221-0.0740 0.2221 ( 310 PWs) bands (ev):
0.5832 15.8967 17.8109 20.3542 23.6883 24.8924 25.0502 25.5210
k = 0.1480 0.0000 0.1480 ( 311 PWs) bands (ev):
0.0155 18.2760 18.4938 20.6105 23.2468 24.2145 24.6683 26.2335
k = 0.0000 0.2961 0.0000 ( 307 PWs) bands (ev):
0.4291 17.9544 17.9544 19.1204 21.4233 23.5784 26.4209 26.4209
k =-0.0740 0.3701-0.0740 ( 301 PWs) bands (ev):
0.9948 16.1145 17.3554 18.7294 21.3878 22.5862 27.1202 27.3533
k =-0.1480 0.4441-0.1480 ( 304 PWs) bands (ev):
1.8623 13.6613 16.9880 18.0068 20.9313 23.5420 26.5977 27.9089
k =-0.2221 0.5181-0.2221 ( 301 PWs) bands (ev):
3.0212 11.2375 16.8593 17.1363 20.5554 25.1800 25.7073 28.4135
k =-0.2961 0.5922-0.2961 ( 303 PWs) bands (ev):
4.4494 8.9888 16.3185 16.9674 20.5550 24.8792 26.4534 29.4635
k = 0.5922-0.2961 0.5922 ( 299 PWs) bands (ev):
5.9474 7.1578 15.6623 17.3056 20.8898 24.2434 26.8949 31.3678
k = 0.5181-0.2221 0.5181 ( 303 PWs) bands (ev):
4.9716 8.3015 15.2206 17.8567 21.5157 23.8557 26.8979 30.4839
k = 0.4441-0.1480 0.4441 ( 304 PWs) bands (ev):
3.4680 10.4687 15.0187 18.5868 22.3898 23.7534 26.7222 28.1418
k = 0.3701-0.0740 0.3701 ( 305 PWs) bands (ev):
2.2158 12.8515 15.0691 19.4220 23.4427 23.9699 26.0605 26.3938
k = 0.2961 0.0000 0.2961 ( 303 PWs) bands (ev):
1.2501 15.2383 15.4850 20.1751 24.3337 24.4984 24.6449 25.7943
k = 0.0000 0.4441 0.0000 ( 303 PWs) bands (ev):
1.4560 16.6723 16.6723 17.3909 20.2661 20.9512 28.7625 28.7626
k =-0.0740 0.5181-0.0740 ( 307 PWs) bands (ev):
2.2193 14.9023 16.2237 16.5296 19.9515 20.9644 28.7976 29.6655
k =-0.1480 0.5922-0.1480 ( 310 PWs) bands (ev):
3.2764 12.5798 15.4119 16.0175 19.6227 22.6053 28.0043 30.1587
k =-0.2221 0.6662-0.2221 ( 307 PWs) bands (ev):
4.6115 10.3125 14.3854 16.0554 19.6154 24.5973 27.1546 30.4892
k = 0.6662-0.2221 0.6662 ( 300 PWs) bands (ev):
6.1582 8.2837 13.5687 16.3348 19.9145 26.4374 26.4621 31.0360
k = 0.5922-0.1480 0.5922 ( 297 PWs) bands (ev):
6.1511 8.2946 12.9972 16.8478 20.4964 25.9238 27.5489 30.5277
k = 0.5181-0.0740 0.5181 ( 303 PWs) bands (ev):
4.6055 10.3331 12.6871 17.5774 21.3296 25.6349 27.7126 28.0821
k = 0.4441 0.0000 0.4441 ( 305 PWs) bands (ev):
3.2717 12.5261 12.7461 18.4816 22.3578 25.3660 26.1494 27.2854
k = 0.0000 0.5922 0.0000 ( 311 PWs) bands (ev):
2.8774 14.8639 15.6922 15.6922 19.2488 19.3153 31.0264 31.0264
k =-0.0740 0.6662-0.0740 ( 311 PWs) bands (ev):
3.8299 13.3935 14.3686 15.4045 18.9135 20.0426 30.5119 31.8407
k =-0.1480 0.7402-0.1480 ( 305 PWs) bands (ev):
5.0647 11.6789 12.7301 15.3630 18.8463 21.9723 29.6873 32.2066
k = 0.7402-0.1480 0.7402 ( 302 PWs) bands (ev):
6.5482 9.7173 11.6493 15.5673 19.0746 24.2011 28.9087 32.3340
k = 0.6662-0.0740 0.6662 ( 300 PWs) bands (ev):
7.4917 8.6534 10.9259 16.0134 19.5852 26.3523 28.2561 30.8872
k = 0.5922 0.0000 0.5922 ( 297 PWs) bands (ev):
6.0065 10.3698 10.6015 16.6919 20.3538 27.4803 27.7390 28.6953
k = 0.0000 0.7402 0.0000 ( 314 PWs) bands (ev):
4.6765 12.0307 15.0340 15.0340 18.4489 18.5049 33.0543 33.0544
k =-0.0740 0.8142-0.0740 ( 308 PWs) bands (ev):
5.8066 10.7150 13.7018 14.9103 18.3264 19.5040 32.3736 33.6680
k = 0.8142-0.0740 0.8142 ( 305 PWs) bands (ev):
7.1987 9.6149 11.7116 15.0342 18.4684 21.6502 31.5069 33.7132
k = 0.7402 0.0000 0.7402 ( 296 PWs) bands (ev):
8.5356 8.8821 10.0166 15.4039 18.8944 24.0640 30.3748 31.9473
k = 0.0000 0.8882 0.0000 ( 302 PWs) bands (ev):
6.8300 9.3023 14.7038 14.7038 18.0715 18.1007 34.5166 34.5170
k = 0.8882 0.0000 0.8882 ( 302 PWs) bands (ev):
8.1143 8.1245 13.5136 14.7453 18.1339 19.3243 33.6762 34.5326
k =-0.1480 0.2961-0.0000 ( 308 PWs) bands (ev):
0.6349 16.7781 17.0037 19.9544 22.6006 23.9630 25.9373 26.0995
k =-0.2221 0.3701-0.0740 ( 305 PWs) bands (ev):
1.4035 14.3963 16.4448 19.4311 22.5623 24.1210 25.5807 26.8061
k =-0.2961 0.4441-0.1480 ( 303 PWs) bands (ev):
2.4679 11.9184 16.2215 18.6339 22.0667 24.4507 25.7508 27.4585
k =-0.3701 0.5181-0.2221 ( 305 PWs) bands (ev):
3.8122 9.5914 16.2299 17.8440 21.8737 23.6566 26.5370 28.9105
k = 0.5181-0.3701 0.6662 ( 302 PWs) bands (ev):
5.3675 7.5352 16.4088 17.2486 21.9058 23.0959 26.7694 30.8767
k =-0.1480 0.4441 0.0000 ( 302 PWs) bands (ev):
1.6595 15.4545 15.6919 18.0909 21.5281 21.7874 27.2943 28.4792
k =-0.2221 0.5181-0.0740 ( 307 PWs) bands (ev):
2.6219 13.1696 15.2643 17.0882 21.2393 23.0851 26.6296 29.1584
k =-0.2961 0.5922-0.1480 ( 307 PWs) bands (ev):
3.8698 10.8237 15.1294 16.1378 21.1161 24.7500 25.9803 29.6016
k = 0.5922-0.2961 0.7402 ( 302 PWs) bands (ev):
5.3688 8.6735 14.8668 15.7431 21.2770 24.7732 26.9219 30.2947
k = 0.5181-0.2221 0.6662 ( 303 PWs) bands (ev):
6.3409 7.5371 14.3583 16.0693 21.6851 24.2908 27.6635 31.2724
k = 0.4441-0.1480 0.5922 ( 302 PWs) bands (ev):
4.8445 9.3650 14.0006 16.7284 22.2743 24.0571 27.2951 29.3889
k = 0.3701-0.0740 0.5181 ( 308 PWs) bands (ev):
3.4216 11.6000 13.8835 17.6107 22.8961 24.1887 25.7901 28.4703
k = 0.2961 0.0000 0.4441 ( 306 PWs) bands (ev):
2.2673 13.8934 14.1316 18.6185 23.3199 23.8916 25.0513 27.7784
k =-0.1480 0.5922 0.0000 ( 311 PWs) bands (ev):
3.0774 14.2539 14.6740 15.5474 20.4893 20.5688 28.7802 30.8089
k =-0.2221 0.6662-0.0740 ( 307 PWs) bands (ev):
4.2238 12.2246 13.9268 14.7472 20.3683 22.3227 28.0787 31.3931
k = 0.6662-0.2221 0.8142 ( 305 PWs) bands (ev):
5.6369 10.0711 13.0296 14.7310 20.4871 24.3932 27.3709 31.5503
k = 0.5922-0.1480 0.7402 ( 300 PWs) bands (ev):
7.1249 8.2758 12.2872 15.0832 20.8689 25.9505 27.2176 30.9876
k = 0.5181-0.0740 0.6662 ( 298 PWs) bands (ev):
6.1440 9.4246 11.7951 15.7054 21.4885 25.9501 27.4827 29.6246
k = 0.4441 0.0000 0.5922 ( 299 PWs) bands (ev):
4.6583 11.4498 11.6732 16.5659 22.2831 25.7773 25.8185 29.2492
k =-0.1480 0.7402 0.0000 ( 312 PWs) bands (ev):
4.8715 12.1283 13.9844 14.0877 19.7627 19.8650 30.5027 32.8187
k = 0.7402-0.1480 0.8882 ( 304 PWs) bands (ev):
6.1865 10.9064 12.0511 14.0513 19.8548 21.8504 29.8439 32.8315
k = 0.6662-0.0740 0.8142 ( 300 PWs) bands (ev):
7.7106 9.5370 10.5779 14.3441 20.1648 24.1492 29.1717 31.3372
k = 0.5922 0.0000 0.7402 ( 300 PWs) bands (ev):
7.6415 9.6210 9.9615 14.9002 20.7243 26.2196 28.2916 29.5647
k = 0.8142-0.0740 0.9623 ( 306 PWs) bands (ev):
7.0169 9.4719 13.6398 13.6556 19.4389 19.4789 32.3842 33.6992
k = 0.7402 0.0000 0.8882 ( 304 PWs) bands (ev):
8.4453 8.4944 11.7364 13.8636 19.6831 21.6902 31.5007 32.0960
k =-0.2961 0.5922-0.0000 ( 306 PWs) bands (ev):
3.6743 12.8131 13.0781 15.9308 22.6066 23.0477 26.0148 30.1867
k = 0.5922-0.2961 0.8882 ( 305 PWs) bands (ev):
5.0034 10.6807 12.9672 14.9078 22.7012 24.3977 25.8084 30.6089
k = 0.5181-0.2221 0.8142 ( 302 PWs) bands (ev):
6.5443 8.6617 13.1533 14.2022 22.7532 24.4037 27.2132 30.4133
k = 0.6662-0.2221 0.9623 ( 303 PWs) bands (ev):
5.4518 11.8559 12.3672 13.2853 22.1339 22.3900 27.5005 31.9080
k = 0.5922-0.1480 0.8882 ( 300 PWs) bands (ev):
6.9272 10.0838 11.8183 12.7996 22.4204 24.3326 27.0103 30.7293
k = 0.5181-0.0740 0.8142 ( 299 PWs) bands (ev):
7.8786 9.0105 11.2303 13.1604 22.7887 25.4461 27.1407 29.1174
k = 0.4441 0.0000 0.7402 ( 305 PWs) bands (ev):
6.3996 10.6796 10.9639 13.8933 23.2119 25.1429 26.0113 30.1117
k = 0.6662-0.0740 0.9623 ( 301 PWs) bands (ev):
7.5670 9.9282 12.0267 12.1236 21.9234 22.0068 29.3427 31.2618
k = 0.5922 0.0000 0.8882 ( 300 PWs) bands (ev):
8.9164 9.2004 10.3881 12.4641 22.3046 24.2514 28.6613 29.0885
k = 0.5181-0.0740 0.9623 ( 302 PWs) bands (ev):
8.4129 10.0414 10.6948 11.4929 24.0596 24.5993 26.9041 28.5807
the Fermi energy is 19.4485 ev
! total energy = -21.54978848 Ry
estimated scf accuracy < 0.00000033 Ry
smearing contrib. (-TS) = -0.00051695 Ry
internal energy E=F+TS = -21.54927153 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = 14.55468648 Ry
hartree contribution = 0.35133288 Ry
xc contribution = -13.75417757 Ry
ewald contribution = -22.70111332 Ry
convergence has been achieved in 6 iterations
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine create_directory (1):
unable to create directory ./tmp/Si2.save/
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...

复制代码

为什么有些能创建tmp临时文件夹，有些任务又不能，很疑惑，求助大佬解惑。

hdb · 发表于 Post on 2023-5-11 19:07:42

biogon 发表于 2023-5-11 15:51
换shell脚本试试

这个思路成功了，结合了网上的多线程脚本和大佬的脚本实现的，代码放这里：

#!/bin/bash
start_time=`date +%s` #定义脚本运行的开始时间
[ -e /tmp/fd1 ] || mkfifo /tmp/fd1 #创建有名管道
exec 3<>/tmp/fd1 #创建文件描述符，以可读（<）可写（>）的方式关联管道文件，这时候文件描述符3就有了有名管道文件的所有特性
rm -rf /tmp/fd1 #关联后的文件描述符拥有管道文件的所有特性,所以这时候管道文件可以删除，我们留下文件描述符来用就可以了
for ((i=1;i<=$1;i++))
do
echo >&3 #&3代表引用文件描述符3，这条命令代表往管道里面放入了一个"令牌"
done
label=`ls -d Dst??`
for Dstn in $label ; do
cd $Dstn
Dstn_num_list=`ls -d ${Dstn}_??`
for Dstn_num in $Dstn_num_list ; do
cd $Dstn_num/
for inf in *.in
do
read -u3
{
echo Running ${inf} ...
time mpirun -np $2 -x OMP_NUM_THREADS=1 pw.x -i ${inf} > ${inf//in/out}
echo ${inf} has finished
echo
echo >&3
}&
done
cd ../
done
cd ../
done
wait
stop_time=`date +%s` #定义脚本运行的结束时间
echo "TIME:`expr $stop_time - $start_time`"
exec 3<&- #关闭文件描述符的读
exec 3>&- #关闭文件描述符的写

复制代码

示例命令：sh xxx.sh 3 5
xxx.sh：上面的脚本名
3：第一个参数，线程数
5：第二个参数，并行qe的-np选项的参数，使用核心数

顺便测试了一下：
针对elastic产生的3个Dst文件夹，每个文件夹11个任务，共计33个任务进行测试，本地共16核心

Thread -np 总用时s
2 8 402
4 4 174
8 2 1004
3 5 236
5 3 187

结论：脚本的两个参数使用 CPU总数开平方速度最快

hdb · 发表于 Post on 2023-5-11 16:40:23

biogon 发表于 2023-5-11 15:51
换shell脚本试试

有道理，我去试一下，谢谢大佬

biogon · 发表于 Post on 2023-5-11 15:51:30

hdb 发表于 2023-5-11 15:29
是的，有的计算成功了jone done，有的就没成功。

我的逻辑是使用python多线程提交任务到每个文件夹内 ...

换shell脚本试试

hdb · 发表于 Post on 2023-5-11 15:29:12

biogon 发表于 2023-5-11 15:20
这不是权限问题吗？

是的，有的计算成功了jone done，有的就没成功。

我的逻辑是使用python多线程提交任务到每个文件夹内提交任务，设置了4线程并行，但是头四个任务会输出在同一个文件夹内，而其它三个文件夹没有输出，很可能是四线程同时执行，最终进入了同一个文件夹导致的，然后我设置了前四个任务sleep不同时间去执行任务，保证前四个任务路径不会混乱。

现在路径问题修好了，又出现了权限问题，百思不得其解，如果权限出错，应该是都无法计算成功才对

biogon · 发表于 Post on 2023-5-11 15:20:11

这不是权限问题吗？

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[Quantum ESPRESSO] 求助：QE报错unable to create directory ./tmp/Si2.save/