=?gb2312?B?W0NQTUQtbGlzdF1PcHRpbWl6ZSBHZW9tZXRyeSBwcm9ibGVt?=

Tue Jul 19 11:28:57 CEST 2005

dear&nbsp;CPMD &nbsp;users:
I'm just begin to use cpmd. I'm trying to use optimize geometry about glycine.
the input file is like this:
&amp;CPMD&nbsp; OPTIMIZE GEOMETRY&nbsp; EMASS&nbsp; 400&nbsp; LSD&nbsp; NOSE IONS&nbsp; 293.0&nbsp; 2500&nbsp; 320&nbsp;&nbsp; 2500&nbsp; PARRINELLO-RAHMAN NPT&nbsp; PRINT ENERGY ON&nbsp; TEMPCONTROL IONS&nbsp; 293.0 0.1&nbsp; TEMPERATURE IONS&nbsp;&nbsp; 293.0&nbsp; TIMESTEP&nbsp; 5&nbsp; TRAJECTORY XYZ &nbsp; MAXSTEP&nbsp; 100&nbsp; STRUCTURE BONDS ANGLES &amp;END
&amp;DFT&nbsp; NEWCODE&nbsp; FUNCTIONAL OLYP&nbsp; GC-CUTOFF&nbsp; 0.2E-06&amp;END
&amp;SYSTEM&nbsp; ANGSTROM &nbsp; PRESSURE&nbsp; 0.001&nbsp; SYMMETRY&nbsp; 14&nbsp; POINT GROUP&nbsp; AUTO&nbsp; CELL&nbsp; 10.0&nbsp;&nbsp;&nbsp; 1.0&nbsp;&nbsp;&nbsp; 1.0&nbsp;&nbsp;&nbsp;&nbsp; 0.0&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.0&nbsp;&nbsp;&nbsp; 0.0 &nbsp; CUTOFF&nbsp; 70.0&amp;END
&amp;ATOMS
......
&amp;ENDS
The program stops after run several steps.The last result is like this:
..........
================================================================&nbsp;=&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; GEOMETRY OPTIMIZATION&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; =&nbsp;================================================================&nbsp;NFI&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; GEMAX&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; CNORM&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; ETOT&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; DETOT&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; TCPU&nbsp; EWALD| SUM IN REAL SPACE OVER&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 1* 1* 1 CELLS&nbsp;&nbsp; 1&nbsp; 5.505E-02&nbsp;&nbsp; 2.587E-03&nbsp;&nbsp;&nbsp; -441.474928&nbsp;&nbsp; -4.415E+02&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 8.29&nbsp;&nbsp; 2&nbsp; 4.038E-02&nbsp;&nbsp; 8.558E-04&nbsp;&nbsp;&nbsp; -448.172199&nbsp;&nbsp; -6.697E+00&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 8.51&nbsp;&nbsp; 3&nbsp; 1.140E-02&nbsp;&nbsp; 4.115E-04&nbsp;&nbsp;&nbsp; -449.557340&nbsp;&nbsp; -1.385E+00&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 8.67&nbsp;&nbsp; 4&nbsp; 6.011E-03&nbsp;&nbsp; 2.002E-04&nbsp;&nbsp;&nbsp; -449.788867&nbsp;&nbsp; -2.315E-01&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 8.85&nbsp;&nbsp; 5&nbsp; 5.628E-03&nbsp;&nbsp; 8.459E-05&nbsp;&nbsp;&nbsp; -449.845982&nbsp;&nbsp; -5.712E-02&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 8.98&nbsp;&nbsp; 6&nbsp; 2.612E-03&nbsp;&nbsp; 5.040E-05&nbsp;&nbsp;&nbsp; -449.859974&nbsp;&nbsp; -1.399E-02&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 8.96&nbsp;&nbsp; 7&nbsp; 1.385E-03&nbsp;&nbsp; 3.548E-05&nbsp;&nbsp;&nbsp; -449.865606&nbsp;&nbsp; -5.633E-03&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 9.04&nbsp;&nbsp; 8&nbsp; 1.138E-03&nbsp;&nbsp; 2.482E-05&nbsp;&nbsp;&nbsp; -449.869259&nbsp;&nbsp; -3.652E-03&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 9.21&nbsp;&nbsp; 9&nbsp; 8.843E-04&nbsp;&nbsp; 1.676E-05&nbsp;&nbsp;&nbsp; -449.871343&nbsp;&nbsp; -2.084E-03&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 9.33&nbsp; 10&nbsp; 5.861E-04&nbsp;&nbsp; 1.078E-05&nbsp;&nbsp;&nbsp; -449.872307&nbsp;&nbsp; -9.642E-04&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 9.96&nbsp; 11&nbsp; 2.867E-04&nbsp;&nbsp; 6.654E-06&nbsp;&nbsp;&nbsp; -449.872731&nbsp;&nbsp; -4.239E-04&nbsp;&nbsp;&nbsp;&nbsp; 10.29&nbsp; 12&nbsp; 1.944E-04&nbsp;&nbsp; 4.197E-06&nbsp;&nbsp;&nbsp; -449.872906&nbsp;&nbsp; -1.746E-04&nbsp;&nbsp;&nbsp;&nbsp; 10.28&nbsp; 13&nbsp; 1.196E-04&nbsp;&nbsp; 2.668E-06&nbsp;&nbsp;&nbsp; -449.872985&nbsp;&nbsp; -7.941E-05&nbsp;&nbsp;&nbsp;&nbsp; 10.36&nbsp; 14&nbsp; 8.614E-05&nbsp;&nbsp; 1.735E-06&nbsp;&nbsp;&nbsp; -449.873016&nbsp;&nbsp; -3.061E-05&nbsp;&nbsp;&nbsp;&nbsp; 10.34&nbsp; 15&nbsp; 6.943E-05&nbsp;&nbsp; 1.140E-06&nbsp;&nbsp;&nbsp; -449.873027&nbsp;&nbsp; -1.104E-05&nbsp;&nbsp;&nbsp;&nbsp; 10.16&nbsp; 16&nbsp; 3.397E-05&nbsp;&nbsp; 8.214E-07&nbsp;&nbsp;&nbsp; -449.873032&nbsp;&nbsp; -5.018E-06&nbsp;&nbsp;&nbsp;&nbsp; 10.30&nbsp; 17&nbsp; 2.415E-05&nbsp;&nbsp; 5.966E-07&nbsp;&nbsp;&nbsp; -449.873034&nbsp;&nbsp; -2.411E-06&nbsp;&nbsp;&nbsp;&nbsp; 10.24&nbsp; THIS NEEDS FIRST SOME PROGRAMING ! &nbsp; THIS NEEDS FIRST SOME PROGRAMING ! 
&nbsp; THIS NEEDS FIRST SOME PROGRAMING ! &nbsp; THIS NEEDS FIRST SOME PROGRAMING ! 
&nbsp; THIS NEEDS FIRST SOME PROGRAMING ! &nbsp; THIS NEEDS FIRST SOME PROGRAMING ! 
&nbsp; THIS NEEDS FIRST SOME PROGRAMING ! 
&nbsp; THIS NEEDS FIRST SOME PROGRAMING ! 
&nbsp;PROGRAM STOPS IN SUBROUTINE STRESS|&nbsp;&nbsp; [PROC=&nbsp;&nbsp; 0]
&nbsp;
&nbsp;PROGRAM STOPS IN SUBROUTINE STRESS|&nbsp;&nbsp; [PROC=&nbsp;&nbsp; 3]&nbsp;PROGRAM STOPS IN SUBROUTINE STRESS|&nbsp;&nbsp; [PROC=&nbsp;&nbsp; 1]
&nbsp;
&nbsp;PROGRAM STOPS IN SUBROUTINE STRESS|&nbsp;&nbsp; [PROC=&nbsp;&nbsp; 6]&nbsp;PROGRAM STOPS IN SUBROUTINE STRESS|&nbsp;&nbsp; [PROC=&nbsp;&nbsp; 4]
&nbsp;
&nbsp;PROGRAM STOPS IN SUBROUTINE STRESS|&nbsp;&nbsp; [PROC=&nbsp;&nbsp; 5]&nbsp;PROGRAM STOPS IN SUBROUTINE STRESS|&nbsp;&nbsp; [PROC=&nbsp;&nbsp; 7]&nbsp;PROGRAM STOPS IN SUBROUTINE STRESS|&nbsp;&nbsp; [PROC=&nbsp;&nbsp; 2]
Can someone&nbsp;tell me why&nbsp;it happens and how to solve it.
thak you very much
&nbsp;
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