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Memory allocation failed #350
Description
Details
slurm-3054099.log
Memory allocation failed during AIMD computation.
Have you read FAQ on the online manual http://abacus.deepmodeling.com/en/latest/community/faq.html
- Yes, I have read the FAQ part on online manual.
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Activity
runoobworker commentedon Jan 12, 2026
INPUT：
INPUT_PARAMETERS
#Parameters (1.General)
suffix ABACUS
calculation md
symmetry 0
#Parameters (2.Iteration)
ecutwfc 100.0
scf_thr 1e-7
scf_nmax 100
cal_force 1
cal_stress 1
force_thr 1e-3
force_thr_ev2 0
stress_thr 0.5
#Parameters (3.Basis)
basis_type lcao
#Parameters (4.Smearing)
smearing_method gauss
smearing_sigma 0.01
#Parameters (5.Mixing)
mixing_type pulay
mixing_beta 0.4
kspacing 0.08
md_restart true
md_restartfreq 180
md_type npt # MD系综类型，可选 nve, nvt, npt 等
md_nstep 10000 # MD总步数
md_dt 1.0 # MD时间步长（单位：fs）
md_tfirst 10 # 初始温度（单位：K）
md_tlast 800 # 目标温度（单位：K）
md_dumpfreq 5 # 输出原子构型、能量、力等信息的步数间隔:cite[1]
md_pmode aniso # 压力控制模式（NPT系综时需要，如各向同性iso）:cite[1]
md_tfreq 0.05 # 控温频率，影响温控响应
md_pfreq 0.01 # 控压频率
md_tchain 3 # Nosé-Hoover 链长度
runoobworker commentedon Jan 12, 2026
STRU：
ATOMIC_SPECIES
Ba 137.3270 ../PP_ORB/SG15-Version1p0_Pseudopotential/SG15_ONCV_v1.0_upf/Ba_ONCV_PBE-1.0.upf upf201
O 15.9990 ../PP_ORB/SG15-Version1p0_Pseudopotential/SG15_ONCV_v1.0_upf/O_ONCV_PBE-1.0.upf upf201
Ti 47.8670 ../PP_ORB/SG15-Version1p0_Pseudopotential/SG15_ONCV_v1.0_upf/Ti_ONCV_PBE-1.0.upf upf201
NUMERICAL_ORBITAL
../PP_ORB/SG15-Version1p0__StandardOrbitals-Version2p0/Ba_gga_10au_100Ry_4s2p2d1f.orb
../PP_ORB/SG15-Version1p0__StandardOrbitals-Version2p0/O_gga_7au_100Ry_2s2p1d.orb
../PP_ORB/SG15-Version1p0__StandardOrbitals-Version2p0/Ti_gga_8au_100Ry_4s2p2d1f.orb
LATTICE_CONSTANT
1.8897261258
LATTICE_VECTORS
16.0854496533 -0.0000000000 0.0000000001
-0.0000000000 16.0854496533 -0.0000000000
0.0000000001 -0.0000000000 16.0854496533
ATOMIC_POSITIONS
Direct
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0.0000 #magnetism
64 #number of atoms
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O #label
0.0000 #magnetism
192 #number of atoms
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Ti #label
0.0000 #magnetism
64 #number of atoms
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runoobworker commentedon Jan 12, 2026
输出日志见于slurm-3054099.log