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602_NO_deepks_d_H2O_md_lda2pbe
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lines changed Original file line number Diff line number Diff line change 1- etotref -465.9986234579140
2- etotperatomref -155.3328744860
1+ etotref -465.9986234576679
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33totalforceref 5.535106
4- totalstressref 1.520003
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55totaldes 2.163703
6- deepks_e_dm -57.885718058035934
7- deepks_f_label 19.095598453044364
8- deepks_s_label 19.250415261605152
9- totaltimeref 12.68
6+ deepks_e_dm -57.8857180593137
7+ deepks_f_label 19.09559844689178
8+ deepks_s_label 19.250590727951906
9+ totaltimeref 12.58
Original file line number Diff line number Diff line change 1- etotref -466.0342709734272262
1+ etotref -466.0342709734266577
22etotperatomref -155.3447569911
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4- totalstressref 1.190505
4+ totalstressref 1.190889
55totaldes 2.319513
6- deepks_e_dm -57.521935314706305
7- deepks_f_label 19.875352737513325
8- deepks_s_label 19.58791026543513
9- totaltimeref 5.81
6+ deepks_e_dm -57.521935314706134
7+ deepks_f_label 19.87535273614641
8+ deepks_s_label 19.587939082569576
9+ totaltimeref 5.75
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