PROGRAM CPMD STARTED AT: Wed Jan 5 18:53:21 2005 ****** ****** **** **** ****** ******* ******* ********** ******* *** ** *** ** **** ** ** *** ** ** *** ** ** ** ** ** ** ******* ** ** ** ** *** ****** ** ** ** *** ******* ** ** ** ******* ****** ** ** ** ****** VERSION 3.9.2 COPYRIGHT IBM RESEARCH DIVISION MPI FESTKOERPERFORSCHUNG STUTTGART The CPMD consortium WWW: http://www.cpmd.org Mailinglist: cpmd-list@cpmd.org E-mail: cpmd@cpmd.org *** Jan 5 2005 -- 12:51:29 *** THE INPUT FILE IS: 5-gly-md-rotcor.inp THIS JOB RUNS ON: opt13 THE CURRENT DIRECTORY IS: /tmp_mnt/rubberbandman/akohlmey/webpage/myhome/cpmd-tutor/reference/04-gly THE TEMPORARY DIRECTORY IS: /tmp_mnt/rubberbandman/akohlmey/webpage/myhome/cpmd-tutor/reference/04-gly THE PROCESS ID IS: 23579 THE JOB WAS SUBMITTED BY: akohlmey ****************************************************************************** * INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO * ****************************************************************************** * MD production of a glycine in gas phase. * * Using Nose-Hoover Thermostat Chains. * * * * NOTE: also using translation/rotation correction * * which will cause disruptions of the total energy. * ****************************************************************************** CAR-PARRINELLO MOLECULAR DYNAMICS PATH TO THE RESTART FILES: ./ RESTART WITH OLD ORBITALS RESTART WITH OLD ION POSITIONS RESTART WITH OLD VELOCITIES ITERATIVE ORTHOGONALIZATION MAXIT: 30 EPS: 1.00E-06 MAXIMUM NUMBER OF STEPS: 500 STEPS PRINT INTERMEDIATE RESULTS EVERY 10001 STEPS STORE INTERMEDIATE RESULTS EVERY 10001 STEPS STORE INTERMEDIATE RESULTS EVERY 501 SELF-CONSISTENT STEPS NUMBER OF DISTINCT RESTART FILES: 1 TEMPERATURE IS CALCULATED ASSUMING EXTENDED BULK BEHAVIOR FICTITIOUS ELECTRON MASS: 400.0000 TIME STEP FOR ELECTRONS: 4.0000 TIME STEP FOR IONS: 4.0000 TRAJECTORIES ARE SAVED ON FILE EVERY 10 STEPS TRAJEC.xyz IS SAVED ON FILE EVERY 10 STEPS ELECTRON DYNAMICS: TEMPERATURE CONTROL (NOSE-HOOVER THERMOSTATS) TARGET KINETIK ENERGY(A.U.): 1.000000E-03 CHARACTERISTIC FREQUENCY(CM**-1): 10000.00 ION DYNAMICS: TEMPERATURE CONTROL (NOSE-HOOVER THERMOSTATS) TARGET TEMPERATURE(KELVIN): 3.000000E+02 CHARACTERISTIC FREQUENCY(CM**-1): 4000.00 NOSE PARAMETERS NUMBER OF THERMOSTATS (IONS) : 3 NUMBER OF THERMOSTATS (ELECTRONS) : 3 NUMBER OF THERMOSTATS (CELL) : 3 SCALING FOR ELEC. DOF : 6.00 NUMBER OF YOSHIDA-SUZUKI STEPS : 7 NUMBER OF INTEGRATION CYCLES (NIT): 1 SUBTRACT CENTER OF MASS VELOCITY EVERY 25 STEPS SUBTRACT ROTATION AROUND CENTER OF MASS EVERY 25 STEPS SPLINE INTERPOLATION IN G-SPACE FOR PSEUDOPOTENTIAL FUNCTIONS NUMBER OF SPLINE POINTS: 2000 EXCHANGE CORRELATION FUNCTIONALS LDA EXCHANGE: SLATER (ALPHA = 0.66667) LDA CORRELATION: LEE, YANG & PARR [C.L. LEE, W. YANG, AND R.G. PARR, PRB 37 785 (1988)] GRADIENT CORRECTED FUNCTIONAL DENSITY THRESHOLD: 5.00000E-06 EXCHANGE ENERGY [A.D. BECKE, PHYS. REV. A 38, 3098 (1988)] PARAMETER BETA: 0.004200 CORRELATION ENERGY [LYP: C.L. LEE ET AL. PHYS. REV. B 37, 785 (1988)] *** DETSP| THE NEW SIZE OF THE PROGRAM IS 1716/ 49776 kBYTES *** >>>>>>>> CENTER OF MASS HAS BEEN MOVED TO CENTER OF BOX <<<<<<<< ***************************** ATOMS **************************** NR TYPE X(bohr) Y(bohr) Z(bohr) MBL 1 N 10.987436 13.131875 13.468706 3 2 C 13.438036 12.178637 14.828613 3 3 C 15.268374 14.655943 14.420429 3 4 O 17.266557 14.715263 15.633500 3 5 O 14.338897 16.170299 12.691970 3 6 H 11.969727 14.427276 12.175075 3 7 H 10.193959 14.506482 14.645546 3 8 H 9.725479 11.809643 12.888917 3 9 H 14.214852 10.617428 13.738530 3 10 H 12.991638 11.667640 16.764726 3 **************************************************************** NUMBER OF STATES: 15 NUMBER OF ELECTRONS: 30.00000 CHARGE: 0.00000 ELECTRON TEMPERATURE(KELVIN): 0.00000 OCCUPATION 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 ============================================================ | pseudopotential report: version 7.3.4 date 10-23-2003 | ------------------------------------------------------------ | nitrogen C-A + B88gx + LYPgc exchange-corr | | z = 7.00 zv = 5.00 exfact = 1.00000 | | etot = -19.28646 | | index orbital occupation energy | | 1 200 2.00 -1.35 | | 2 210 3.00 -0.52 | | keyps = 3 ifpcor = 0 | | rinner = 0.80 for L= 1 | | rinner = 0.80 for L= 2 | | rinner = 0.80 for L= 3 | | new generation scheme: | | nbeta = 4 kkbeta = 499 rcloc = 1.0000 | | ibeta l epsilon rcut iptype | | 1 0 -1.50 1.10 2 | | 2 0 0.00 1.10 2 | | 3 1 -0.70 1.10 2 | | 4 1 0.20 1.10 2 | | npf = 8 ptryc = 10.000 | | lloc = 2 eloc = 0.000 | | ifqopt = 3 nqf = 8 qtryc = 10.000 | | all electron calculation used schroedinger equation | | ************logarithmic mesh************ | ============================================================ ============================================================ | pseudopotential report: version 7.3.4 date 10-23-2003 | ------------------------------------------------------------ | carbon C-A + B88gx + LYPgc exchange-corr | | z = 6.00 zv = 4.00 exfact = 1.00000 | | etot = -10.70828 | | index orbital occupation energy | | 1 200 2.00 -1.00 | | 2 210 2.00 -0.38 | | keyps = 3 ifpcor = 0 | | rinner = 0.80 for L= 1 | | rinner = 0.80 for L= 2 | | rinner = 0.80 for L= 3 | | new generation scheme: | | nbeta = 4 kkbeta = 491 rcloc = 1.0000 | | ibeta l epsilon rcut iptype | | 1 0 -1.20 1.10 2 | | 2 0 0.20 1.10 2 | | 3 1 -0.60 1.10 2 | | 4 1 0.20 1.10 2 | | npf = 8 ptryc = 10.000 | | lloc = 2 eloc = 0.000 | | ifqopt = 3 nqf = 8 qtryc = 10.000 | | all electron calculation used schroedinger equation | | ************logarithmic mesh************ | ============================================================ ============================================================ | pseudopotential report: version 7.3.4 date 2- 3-2004 | ------------------------------------------------------------ | oxygen C-A + B88gx + LYPgc exchange-corr | | z = 8.00 zv = 6.00 exfact = 1.00000 | | etot = -31.57898 | | index orbital occupation energy | | 1 200 2.00 -1.75 | | 2 210 4.00 -0.66 | | keyps = 3 ifpcor = 0 | | rinner = 0.80 for L= 1 | | rinner = 0.80 for L= 2 | | rinner = 0.80 for L= 3 | | new generation scheme: | | nbeta = 4 kkbeta = 507 rcloc = 1.0000 | | ibeta l epsilon rcut iptype | | 1 0 -1.75 1.20 2 | | 2 0 -0.20 1.20 2 | | 3 1 -0.80 1.20 2 | | 4 1 0.20 1.20 2 | | npf = 8 ptryc = 10.000 | | lloc = 2 eloc = 0.000 | | ifqopt = 3 nqf = 8 qtryc = 10.000 | | all electron calculation used schroedinger equation | | ************logarithmic mesh************ | ============================================================ ============================================================ | pseudopotential report: version 7.3.4 date 10-23-2003 | ------------------------------------------------------------ | hydrogen C-A + B88gx + LYPgc exchange-corr | | z = 1.00 zv = 1.00 exfact = 1.00000 | | etot = -0.92437 | | index orbital occupation energy | | 1 100 1.00 -0.48 | | keyps = 3 ifpcor = 0 | | rinner = 0.80 for L= 1 | | new generation scheme: | | nbeta = 1 kkbeta = 371 rcloc = 0.8000 | | ibeta l epsilon rcut iptype | | 1 0 -0.48 0.80 2 | | npf = 6 ptryc = 10.000 | | lloc = 1 eloc = 0.000 | | ifqopt = 3 nqf = 8 qtryc = 10.000 | | all electron calculation used schroedinger equation | | ************logarithmic mesh************ | ============================================================ **************************************************************** * ATOM MASS RAGGIO NLCC PSEUDOPOTENTIAL * * N 14.0067 1.2000 NO VANDERBILT * * C 12.0112 1.2000 NO VANDERBILT * * O 15.9994 1.2000 NO VANDERBILT * * H 1.0080 1.2000 NO VANDERBILT * **************************************************************** OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN NUMBER OF CPUS PER TASK 1 OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN *** RGGEN| THE NEW SIZE OF THE PROGRAM IS 19608/ 79524 kBYTES *** ************************** SUPERCELL *************************** THIS IS AN ISOLATED SYSTEM CALCULATION POISSON EQUATION SOLVER : TUCKERMAN & MARTYNA SHORT RANGE POTENTIAL LENGTH * BOX LENGTH 7.000 SYMMETRY: SIMPLE CUBIC LATTICE CONSTANT(a.u.): 28.34589 CELL DIMENSION: 28.3459 1.0000 1.0000 0.0000 0.0000 0.0000 VOLUME(OMEGA IN BOHR^3): 22775.62400 LATTICE VECTOR A1(BOHR): 28.3459 0.0000 0.0000 LATTICE VECTOR A2(BOHR): 0.0000 28.3459 0.0000 LATTICE VECTOR A3(BOHR): 0.0000 0.0000 28.3459 RECIP. LAT. VEC. B1(2Pi/BOHR): 0.0353 0.0000 0.0000 RECIP. LAT. VEC. B2(2Pi/BOHR): 0.0000 0.0353 0.0000 RECIP. LAT. VEC. B3(2Pi/BOHR): 0.0000 0.0000 0.0353 REAL SPACE MESH: 108 108 108 WAVEFUNCTION CUTOFF(RYDBERG): 25.00000 DENSITY CUTOFF(RYDBERG): (DUAL= 5.00) 125.00000 NUMBER OF PLANE WAVES FOR WAVEFUNCTION CUTOFF: 23969 NUMBER OF PLANE WAVES FOR DENSITY CUTOFF: 268677 **************************************************************** *** RINFORCE| THE NEW SIZE OF THE PROGRAM IS 65440/ 134796 kBYTES *** *** FFTPRP| THE NEW SIZE OF THE PROGRAM IS 103560/ 159344 kBYTES *** *** CLUSTER| THE NEW SIZE OF THE PROGRAM IS 107820/ 163544 kBYTES *** *** NOSALLOC| THE NEW SIZE OF THE PROGRAM IS 107828/ 163544 kBYTES *** GENERATE ATOMIC BASIS SET N SLATER ORBITALS 2S ALPHA= 1.9237 OCCUPATION= 2.00 2P ALPHA= 1.9170 OCCUPATION= 3.00 C SLATER ORBITALS 2S ALPHA= 1.6083 OCCUPATION= 2.00 2P ALPHA= 1.5679 OCCUPATION= 2.00 O SLATER ORBITALS 2S ALPHA= 2.2458 OCCUPATION= 2.00 2P ALPHA= 2.2266 OCCUPATION= 4.00 H SLATER ORBITALS 1S ALPHA= 1.0000 OCCUPATION= 1.00 INITIALIZATION TIME: 11.17 SECONDS *** MDPT| THE NEW SIZE OF THE PROGRAM IS 108300/ 187288 kBYTES *** NOSEPA| TOTAL # OF ELECTRONIC DEGREES OF FREEDOM: 719040 NOSEPA| USED # OF ELECTRONIC DEGREES OF FREEDOM : 90 RESTART INFORMATION READ ON FILE ./RESTART *** PHFAC| THE NEW SIZE OF THE PROGRAM IS 119796/ 318164 kBYTES *** **************************************************************** * ATOMIC COORDINATES * **************************************************************** 1 N 10.892391 13.108611 13.738458 2 C 13.385995 12.215069 14.668606 3 C 15.243338 14.430710 14.431737 4 O 17.171458 14.823837 15.694407 5 O 14.524857 16.220199 12.542552 6 H 12.858927 15.733331 12.121383 7 H 9.600584 13.385277 15.133760 8 H 10.133713 11.696908 12.608707 9 H 13.954923 10.563967 13.517303 10 H 13.358951 11.749606 16.646955 **************************************************************** DEGREES OF FREEDOM FOR SYSTEM: 27 EWALD| SUM IN REAL SPACE OVER 1* 1* 1 CELLS **************************************************************** * ATOMIC COORDINATES * **************************************************************** 1 N 10.892391 13.108611 13.738458 2 C 13.385995 12.215069 14.668606 3 C 15.243338 14.430710 14.431737 4 O 17.171458 14.823837 15.694407 5 O 14.524857 16.220199 12.542552 6 H 12.858927 15.733331 12.121383 7 H 9.600584 13.385277 15.133760 8 H 10.133713 11.696908 12.608707 9 H 13.954923 10.563967 13.517303 10 H 13.358951 11.749606 16.646955 **************************************************************** CPU TIME FOR INITIALIZATION: 17.18 SECONDS ATOM COORDINATES GRADIENTS (-FORCES) 1 N 10.8909 13.1080 13.7388 -1.100E-02 -2.181E-02 -1.853E-02 2 C 13.3859 12.2143 14.6696 -1.293E-03 1.343E-02 -7.557E-03 3 C 15.2428 14.4303 14.4311 2.944E-02 3.338E-02 -7.887E-03 4 O 17.1712 14.8245 15.6937 -2.612E-02 -1.580E-02 -1.415E-02 5 O 14.5269 16.2215 12.5430 4.391E-02 -9.010E-03 2.947E-02 6 H 12.8578 15.7333 12.1210 -4.097E-02 -9.397E-03 -1.259E-02 7 H 9.6010 13.3831 15.1321 -1.322E-03 3.232E-03 7.323E-03 8 H 10.1352 11.6948 12.6085 -6.380E-05 9.002E-03 3.470E-03 9 H 13.9544 10.5608 13.5163 5.307E-03 5.566E-03 5.349E-03 10 H 13.3587 11.7498 16.6457 4.141E-04 -9.294E-03 1.265E-02 TOTAL INTEGRATED ELECTRONIC DENSITY IN G-SPACE = 30.000000 IN R-SPACE = 30.000000 VANDERBILT AUGMENTATION CHARGES (MEAN VALUE PER ATOM) ATOM TYPE NR. OF ATOMS CHARGE N 1 0.304 C 2 0.105 O 2 0.809 H 5 0.032 (K+E1+L+N+X) TOTAL ENERGY = -56.22279678 A.U. (K) KINETIC ENERGY = 28.27127461 A.U. (E1=A-S+R) ELECTROSTATIC ENERGY = -41.18447159 A.U. (S) ESELF = 44.54855464 A.U. (R) ESR = 2.32493454 A.U. (L) LOCAL PSEUDOPOTENTIAL ENERGY = -41.90110919 A.U. (N) N-L PSEUDOPOTENTIAL ENERGY = 13.21713102 A.U. (X) EXCHANGE-CORRELATION ENERGY = -14.62562164 A.U. GRADIENT CORRECTION ENERGY = -0.73486936 A.U. NFI EKINC TEMPP EKS ECLASSIC EHAM DIS TCPU 1 0.00076 275.6 -56.22280 -56.20936 -56.20860 0.407E-05 17.00 2 0.00074 277.6 -56.22287 -56.20934 -56.20860 0.162E-04 17.00 3 0.00074 279.6 -56.22296 -56.20934 -56.20860 0.364E-04 17.03 4 0.00075 281.4 -56.22305 -56.20935 -56.20860 0.645E-04 17.18 5 0.00078 283.1 -56.22314 -56.20938 -56.20860 0.101E-03 17.03 6 0.00081 284.7 -56.22322 -56.20941 -56.20860 0.145E-03 17.01 7 0.00084 286.3 -56.22330 -56.20944 -56.20860 0.197E-03 17.10 8 0.00087 287.9 -56.22338 -56.20947 -56.20860 0.257E-03 17.00 9 0.00089 289.5 -56.22345 -56.20949 -56.20860 0.324E-03 17.01 10 0.00090 291.1 -56.22351 -56.20950 -56.20860 0.400E-03 17.03 11 0.00091 292.8 -56.22356 -56.20951 -56.20860 0.484E-03 17.19 12 0.00091 294.5 -56.22360 -56.20951 -56.20860 0.576E-03 16.98 13 0.00090 296.1 -56.22363 -56.20950 -56.20860 0.675E-03 17.01 14 0.00089 297.5 -56.22365 -56.20950 -56.20860 0.782E-03 17.01 15 0.00089 298.7 -56.22366 -56.20949 -56.20860 0.897E-03 17.01 16 0.00088 299.6 -56.22366 -56.20948 -56.20860 0.102E-02 17.01 17 0.00088 300.3 -56.22365 -56.20948 -56.20860 0.115E-02 17.00 18 0.00088 300.7 -56.22363 -56.20948 -56.20860 0.129E-02 17.01 19 0.00088 301.0 -56.22360 -56.20949 -56.20860 0.143E-02 17.00 20 0.00089 301.0 -56.22357 -56.20949 -56.20860 0.158E-02 17.02 21 0.00089 300.9 -56.22353 -56.20949 -56.20860 0.174E-02 17.02 22 0.00089 300.8 -56.22348 -56.20949 -56.20860 0.190E-02 17.01 23 0.00089 300.5 -56.22342 -56.20949 -56.20860 0.207E-02 17.00 24 0.00088 300.2 -56.22337 -56.20949 -56.20860 0.224E-02 17.02 25 0.00088 299.9 -56.22331 -56.20948 -56.20860 0.242E-02 17.02 26 0.00088 299.6 -56.22325 -56.20948 -56.20860 0.260E-02 16.98 27 0.00088 299.2 -56.22318 -56.20948 -56.20860 0.279E-02 16.99 28 0.00087 298.9 -56.22312 -56.20947 -56.20860 0.299E-02 17.01 29 0.00087 298.6 -56.22306 -56.20947 -56.20860 0.318E-02 17.02 30 0.00087 298.3 -56.22300 -56.20947 -56.20860 0.338E-02 17.03 31 0.00087 298.1 -56.22294 -56.20947 -56.20860 0.359E-02 17.11 32 0.00086 297.9 -56.22288 -56.20947 -56.20860 0.379E-02 17.00 33 0.00086 297.7 -56.22282 -56.20946 -56.20860 0.401E-02 17.03 **************************************************************** * * * CPMD RECEIVED THE SOFT EXIT REQUEST * * THE COMMAND WAS ISSUED AT Wed Jan 5 19:03:31 2005 * * * **************************************************************** RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 **************************************************************** * AVERAGED QUANTITIES * **************************************************************** MEAN VALUE +/- RMS DEVIATION [-^2]**(1/2) ELECTRON KINETIC ENERGY 0.860031E-03 0.480138E-04 IONIC TEMPERATURE 294.23 7.66 DENSITY FUNCTIONAL ENERGY -56.223310 0.279606E-03 CLASSICAL ENERGY -56.209461 0.484500E-04 CONSERVED ENERGY -56.208601 0.674350E-06 NOSE ENERGY ELECTRONS 0.001247 0.549666E-04 NOSE ENERGY IONS 0.000024 0.367594E-03 CONSTRAINTS ENERGY 0.000000 0.00000 ION DISPLACEMENT 0.145822E-02 0.124772E-02 CPU TIME 17.0264 **************************************************************** * * * FINAL RESULTS * * * **************************************************************** **************************************************************** * ATOMIC COORDINATES * **************************************************************** 1 N 10.843653 13.082520 13.741627 2 C 13.381111 12.193661 14.695870 3 C 15.237785 14.429364 14.408004 4 O 17.156967 14.839379 15.669222 5 O 14.595710 16.256381 12.561937 6 H 12.747884 15.721194 12.080007 7 H 9.582531 13.334479 15.137513 8 H 10.173801 11.665104 12.615236 9 H 13.954871 10.507287 13.522239 10 H 13.353120 11.713196 16.676956 **************************************************************** **************************************************************** ELECTRONIC GRADIENT: MAX. COMPONENT = 9.62901E-04 NORM = 4.91765E-05 TOTAL INTEGRATED ELECTRONIC DENSITY IN G-SPACE = 30.000000 IN R-SPACE = 30.000000 VANDERBILT AUGMENTATION CHARGES (MEAN VALUE PER ATOM) ATOM TYPE NR. OF ATOMS CHARGE N 1 0.304 C 2 0.104 O 2 0.802 H 5 0.031 (K+E1+L+N+X) TOTAL ENERGY = -56.22282384 A.U. (K) KINETIC ENERGY = 28.14655017 A.U. (E1=A-S+R) ELECTROSTATIC ENERGY = -41.34266820 A.U. (S) ESELF = 44.54855464 A.U. (R) ESR = 2.17928639 A.U. (L) LOCAL PSEUDOPOTENTIAL ENERGY = -41.63409399 A.U. (N) N-L PSEUDOPOTENTIAL ENERGY = 13.18589433 A.U. (X) EXCHANGE-CORRELATION ENERGY = -14.57850615 A.U. GRADIENT CORRECTION ENERGY = -0.73351980 A.U. **************************************************************** ================================================================ BIG MEMORY ALLOCATIONS SCR 7012699 EIGRB 5373540 YF 2590058 PSI 2590058 VR 2590058 XF 2590058 YLMB 2418093 QRAD 1527840 QRL 1454400 RHOE 1295029 ---------------------------------------------------------------- [PEAK NUMBER 113] PEAK MEMORY 34632748 = 277.1 MBytes ================================================================ **************************************************************** * * * TIMING * * * **************************************************************** SUBROUTINE CALLS CPU TIME ELAPSED TIME NEWD 34 185.89 185.89 RHOV 34 72.13 72.14 S_INVFFT 544 46.44 46.49 GCENER 34 38.19 38.21 FWFFT 205 33.78 33.77 INVFFT 170 27.47 27.50 XCENER 34 26.08 26.09 RNLSM2 34 24.74 35.80 S_FWFFT 272 22.00 21.93 FFT-G/S 1632 19.92 19.91 RNLSM1 68 15.68 23.05 RHOOFR 34 12.50 12.46 VPSI 34 12.45 12.49 NLFORCE 34 9.53 9.51 QINIT 1 8.62 8.63 PHASE 375 6.47 6.45 VOFRHOT 34 4.93 4.94 EICALC 34 4.81 4.81 GRADEN 34 4.57 4.67 ROTATE 205 2.74 2.74 VOFRHOB 34 2.35 2.30 PHFAC 34 2.29 2.28 ---------------------------------------------------------------- TOTAL TIME 583.58 602.05 **************************************************************** CPU TIME : 0 HOURS 9 MINUTES 50.45 SECONDS ELAPSED TIME : 0 HOURS 10 MINUTES 11.31 SECONDS PROGRAM CPMD ENDED AT: Wed Jan 5 19:03:32 2005 **************************************************************** * * * CPMD RECEIVED THE SOFT EXIT REQUEST * * THE COMMAND WAS ISSUED AT Wed Jan 5 19:03:32 2005 * * * ****************************************************************