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[交流]
【求助】用vasp跑TS的設置,大家看看有什么問題嗎?跑了五天了,沒結(jié)束!著急!
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SYSTEM=#### ENCUT=400 ISTART=0 ICHARG=2 ISMEAR=0 SIGMA=0.1 NSW=500 IBRION=1 EDIFFG=-0.02 ALGO=Fast POTIM=0.015 IMAGES=1 SPRING=-5 LCLIMB=.TRUE LWAVE=FALSE LCHARG=FALSE PREC=Accurate 只設置了一個image,用8個核跑得,而且設置T T T的就設置了三個原子,本來想著應該很快能跑完,沒想到超出我的意料,希望高手指點一下。謝謝. |
» 搶金幣啦!回帖就可以得到:
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您好 請問先 粗精度得到TS,然后對過渡態(tài)進行和初始物同等水平的經(jīng)優(yōu)化,可行嗎?? l另外有一個問題很是困擾我:設置了EDIFFG,Ionic relaxation EDIFFG = -.5E-01 stopping-criterion for IOM NSW = 500 number of steps for IOM。而OUTCAR中的TOTAL FORCA原子上的力卻在設置的標準之上。 但是最后顯示reached required accuracy - stopping structural energy minimisation 另外NSW 106 F= -.83899237E+02 E0= -.83742731E+02 d E =0.108469E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.79906 13.59032 12.71903 0.094842 0.039910 0.071295 9.62675 13.86415 12.73074 -0.108965 -0.008318 0.089108 請問你知道這是什么地方的問題嗎? |
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18個原子 running on 6 nodes each image running on 1 nodes distr: one band on 1 nodes, 1 groups forrtl: No such file or directory forrtl: No such file or directory forrtl: No such file or directory vasp.5.2.2 15Apr09 complex forrtl: No such file or directory forrtl: No such file or directory forrtl: No such file or directory forrtl: severe (29): file not found, unit 8, file /scratch/lq/1/01/OUTCAR Image PC Routine Line Source vasp52-ff-im-go-v 000000000121CB5D Unknown Unknown Unknown vasp52-ff-im-go-v 000000000121B665 Unknown Unknown Unknown vasp52-ff-im-go-v 00000000011D46B9 Unknown Unknown Unknown vasp52-ff-im-go-v 000000000118424F Unknown Unknown Unknown vasp52-ff-im-go-v 0000000001183A82 Unknown Unknown Unknown vasp52-ff-im-go-v 000000000119487D Unknown Unknown Unknown vasp52-ff-im-go-v 000000000040BDA7 Unknown Unknown Unknown vasp52-ff-im-go-v 000000000040BAAC Unknown Unknown Unknown libc.so.6 0000003761A1D994 Unknown Unknown Unknown vasp52-ff-im-go-v 000000000040B9B9 Unknown Unknown Unknown forrtl: severe (29): file not found, unit 6, file /scratch/lq/1/05/stdout Image PC Routine Line Source vasp52-ff-im-go-v 000000000121CB5D Unknown Unknown Unknown vasp52-ff-im-go-v 000000000121B665 Unknown Unknown Unknown vasp52-ff-im-go-v 00000000011D46B9 Unknown Unknown Unknown vasp52-ff-im-go-v 000000000118424F Unknown Unknown Unknown vasp52-ff-im-go-v 0000000001183A82 Unknown Unknown Unknown vasp52-ff-im-go-v 000000000119487D Unknown Unknown Unknown vasp52-ff-im-go-v 0000000000461673 Unknown Unknown Unknown vasp52-ff-im-go-v 000000000040BB74 Unknown Unknown Unknown vasp52-ff-im-go-v 000000000040BAAC Unknown Unknown Unknown libc.so.6 0000003761A1D994 Unknown Unknown Unknown vasp52-ff-im-go-v 000000000040B9B9 Unknown Unknown Unknown forrtl: severe (29): file not found, unit 6, file /scratch/lq/1/03/stdout Image PC Routine Line Source vasp52-ff-im-go-v 000000000121CB5D Unknown Unknown Unknown vasp52-ff-im-go-v 000000000121B665 Unknown Unknown Unknown vasp52-ff-im-go-v 00000000011D46B9 Unknown Unknown Unknown vasp52-ff-im-go-v 000000000118424F Unknown Unknown Unknown vasp52-ff-im-go-v 0000000001183A82 Unknown Unknown Unknown vasp52-ff-im-go-v 000000000119487D Unknown Unknown Unknown vasp52-ff-im-go-v 0000000000461673 Unknown Unknown Unknown vasp52-ff-im-go-v 000000000040BB74 Unknown Unknown Unknown vasp52-ff-im-go-v 000000000040BAAC Unknown Unknown Unknown libc.so.6 0000003761A1D994 Unknown Unknown Unknown vasp52-ff-im-go-v 000000000040B9B9 Unknown Unknown Unknown forrtl: severe (29): file not found, unit 6, file /scratch/lq/1/06/stdout Image PC Routine Line Source vasp52-ff-im-go-v 000000000121CB5D Unknown Unknown Unknown vasp52-ff-im-go-v 000000000121B665 Unknown Unknown Unknown vasp52-ff-im-go-v 00000000011D46B9 Unknown Unknown Unknown vasp52-ff-im-go-v 000000000118424F Unknown Unknown Unknown vasp52-ff-im-go-v 0000000001183A82 Unknown Unknown Unknown vasp52-ff-im-go-v 000000000119487D Unknown Unknown Unknown vasp52-ff-im-go-v 0000000000461673 Unknown Unknown Unknown vasp52-ff-im-go-v 000000000040BB74 Unknown Unknown Unknown vasp52-ff-im-go-v 000000000040BAAC Unknown Unknown Unknown libc.so.6 0000003761A1D994 Unknown Unknown Unknown vasp52-ff-im-go-v 000000000040B9B9 Unknown Unknown Unknown forrtl: severe (29): file not found, unit 6, file /scratch/lq/1/04/stdout Image PC Routine Line Source vasp52-ff-im-go-v 000000000121CB5D Unknown Unknown Unknown vasp52-ff-im-go-v 000000000121B665 Unknown Unknown Unknown vasp52-ff-im-go-v 00000000011D46B9 Unknown Unknown Unknown vasp52-ff-im-go-v 000000000118424F Unknown Unknown Unknown vasp52-ff-im-go-v 0000000001183A82 Unknown Unknown Unknown vasp52-ff-im-go-v 000000000119487D Unknown Unknown Unknown vasp52-ff-im-go-v 0000000000461673 Unknown Unknown Unknown vasp52-ff-im-go-v 000000000040BB74 Unknown Unknown Unknown vasp52-ff-im-go-v 000000000040BAAC Unknown Unknown Unknown libc.so.6 0000003761A1D994 Unknown Unknown Unknown vasp52-ff-im-go-v 000000000040B9B9 Unknown Unknown Unknown forrtl: severe (29): file not found, unit 6, file /scratch/lq/1/02/stdout Image PC Routine Line Source vasp52-ff-im-go-v 000000000121CB5D Unknown Unknown Unknown vasp52-ff-im-go-v 000000000121B665 Unknown Unknown Unknown vasp52-ff-im-go-v 00000000011D46B9 Unknown Unknown Unknown vasp52-ff-im-go-v 000000000118424F Unknown Unknown Unknown vasp52-ff-im-go-v 0000000001183A82 Unknown Unknown Unknown vasp52-ff-im-go-v 000000000119487D Unknown Unknown Unknown vasp52-ff-im-go-v 0000000000461673 Unknown Unknown Unknown vasp52-ff-im-go-v 000000000040BB74 Unknown Unknown Unknown vasp52-ff-im-go-v 000000000040BAAC Unknown Unknown Unknown libc.so.6 0000003761A1D994 Unknown Unknown Unknown vasp52-ff-im-go-v 000000000040B9B9 Unknown Unknown Unknown rank 4 in job 1 c2_51396 caused collective abort of all ranks exit status of rank 4: return code 29 rank 3 in job 1 c2_51396 caused collective abort of all ranks exit status of rank 3: return code 29 rank 2 in job 1 c2_51396 caused collective abort of all ranks exit status of rank 2: return code 29 rank 0 in job 1 c2_51396 caused collective abort of all ranks exit status of rank 0: return code 29 出錯信息 沒有OUTCAR輸出 |
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