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dynamic disulfides are working again in md
[unres.git]
/
examples
/
unres
/
new
/
MD
/
DYN_SS
/
no_ss
/
small.out_GB000
diff --git
a/examples/unres/new/MD/DYN_SS/no_ss/small.out_GB000
b/examples/unres/new/MD/DYN_SS/no_ss/small.out_GB000
index
31f12ea
..
47c7274
100644
(file)
--- a/
examples/unres/new/MD/DYN_SS/no_ss/small.out_GB000
+++ b/
examples/unres/new/MD/DYN_SS/no_ss/small.out_GB000
@@
-389,12
+389,12
@@
Momenta zeroed out, time 4199.64
=================================== Timing ===================================
MD calculations setup: 7.81250E-03
=================================== Timing ===================================
MD calculations setup: 7.81250E-03
- Energy & gradient evaluation: 2.01211E+01
+ Energy & gradient evaluation: 2.00859E+01
Stochastic MD setup: 0.00000E+00
Stochastic MD step setup: 0.00000E+00
Stochastic MD setup: 0.00000E+00
Stochastic MD step setup: 0.00000E+00
- MD steps: 2.12852E+01
+ MD steps: 2.13477E+01
============================ End of MD calculation ===========================
CG processor 0 is finishing work.
============================ End of MD calculation ===========================
CG processor 0 is finishing work.
- Total wall clock time 21.3164062500000 sec
+ Total wall clock time 21.3789062500000 sec