====================MD calculation start====================
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=================================== Timing ===================================
- MD calculations setup: 7.81250E-03
- Energy & gradient evaluation: 3.19180E+02
+ MD calculations setup: 4.68750E-02
+ Energy & gradient evaluation: 3.81281E+02
Stochastic MD setup: 0.00000E+00
Stochastic MD step setup: 0.00000E+00
- MD steps: 3.73914E+02
+ MD steps: 4.59309E+02
+
+
+============================ End of MD calculation ===========================
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+
+
+=================================== Timing ===================================
+
+ MD calculations setup: 5.07812E-02
+ Energy & gradient evaluation: 3.78371E+02
+ Stochastic MD setup: 0.00000E+00
+ Stochastic MD step setup: 0.00000E+00
+ MD steps: 4.56746E+02
+
+
+============================ End of MD calculation ===========================
+ 919423
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+
+
+=================================== Timing ===================================
+
+ MD calculations setup: 5.46875E-02
+ Energy & gradient evaluation: 3.81312E+02
+ Stochastic MD setup: 0.00000E+00
+ Stochastic MD step setup: 0.00000E+00
+ MD steps: 4.61523E+02
+
+
+============================ End of MD calculation ===========================
+ 994243
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+
+=================================== Timing ===================================
+
+ MD calculations setup: 5.07812E-02
+ Energy & gradient evaluation: 3.81070E+02
+ Stochastic MD setup: 0.00000E+00
+ Stochastic MD step setup: 0.00000E+00
+ MD steps: 4.60305E+02
+
+
+============================ End of MD calculation ===========================
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+ itsplit 1
+
+
+=================================== Timing ===================================
+
+ MD calculations setup: 5.07812E-02
+ Energy & gradient evaluation: 3.76781E+02
+ Stochastic MD setup: 0.00000E+00
+ Stochastic MD step setup: 0.00000E+00
+ MD steps: 4.55750E+02
+
+
+============================ End of MD calculation ===========================
+ 998562
+ itsplit 1
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+ itsplit 1
+
+
+=================================== Timing ===================================
+
+ MD calculations setup: 5.07812E-02
+ Energy & gradient evaluation: 3.75883E+02
+ Stochastic MD setup: 0.00000E+00
+ Stochastic MD step setup: 0.00000E+00
+ MD steps: 4.56074E+02
+
+
+============================ End of MD calculation ===========================
+ 956916
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+ itsplit 1
+
+
+=================================== Timing ===================================
+
+ MD calculations setup: 4.29688E-02
+ Energy & gradient evaluation: 3.76379E+02
+ Stochastic MD setup: 0.00000E+00
+ Stochastic MD step setup: 0.00000E+00
+ MD steps: 4.55000E+02
============================ End of MD calculation ===========================