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各位前辈好！
最近在用GROMACS做一个小分子的溶液模拟。
但是使用GPU加速时，总是报错提示CUDA 700 error。
GMX版本2024，显卡 RTX 4070
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以下是控温和控压设置：
; Temperature coupling is on
tcoupl = V-rescale ; More accurate thermostat
tc-grps = System ; three coupling groups - more accurate
tau_t = 0.5 ; time constant, in ps
ref_t = 300 ; reference temperature, one for each group, in K
; Pressure coupling is on
pcoupl = C-rescale ; Pressure coupling on in NPT
pcoupltype = isotropic ; uniform scaling of x-y box vectors, independent z
tau_p = 10.0 ; time constant, in ps
ref_p = 1.0 ; reference pressure, x-y, z (in bar)
compressibility = 4.5e-5 ; isothermal compressibility, bar^-1
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以下是报错信息：
Program: gmx mdrun, version 2024.1
Source file: src/gromacs/gpu_utils/devicebuffer.cuh (line 111)
Function: freeDeviceBuffer<gmx::BasicVector<float>*>(gmx::BasicVector<float>**)::<lambda()>
Assertion failed:
Condition: stat == cudaSuccess
Freeing of the device buffer failed. CUDA error #700
(cudaErrorIllegalAddress): an illegal memory access was encountered.
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这个问题该咋解决呢？
谢谢。
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发表于 Post on 2024-3-24 22:09:17
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发表于 Post on 2024-3-25 12:37:01
