
          -------------------------------------------------------
          Amber 11 SANDER                              2010
          -------------------------------------------------------

| PMEMD implementation of SANDER, Release 11

| Run on 12/03/2010 at 14:37:45

  [-O]verwriting output

File Assignments:
|   MDIN: mdin                                                                  
|  MDOUT: mdout                                                                 
| INPCRD: inpcrd                                                                
|   PARM: prmtop                                                                
| RESTRT: restrt                                                                
|   REFC: inpcrd                                                                
|  MDVEL: mdvel                                                                 
|   MDEN: mden                                                                  
|  MDCRD: netcdf                                                                
| MDINFO: mdinfo                                                                
|LOGFILE: logfile                                                               

 
 Here is the input file:
 
Explicit solvent molecular dynamics constant pressure MD                       
 &cntrl                                                                        
   imin=0, irest=0, ntx=1,                                                     
   ntpr=1, ntwx=1, ntwr=1, nstlim=500,                                         
   dt=0.002, ntt=3, tempi=310,                                                 
   temp0=310, gamma_ln=1.0, ig=-1,                                             
   ntp=1, ntc=2, ntf=2, cut=9,                                                 
   ntb=2, iwrap=1, ioutfm=1,                                                   
   ntr=1,                                                                      
 /                                                                             
Fix heavy atoms                                                                
1.0                                                                            
FIND                                                                           
* N3 * *                                                                       
* CT * *                                                                       
* C * *                                                                        
* O * *                                                                        
* N * *                                                                        
* OH * *                                                                       
* N2 * *                                                                       
* CA * *                                                                       
* O2 * *                                                                       
SEARCH                                                                         
RES 1 371                                                                      
END                                                                            
Fix heavy atoms                                                                
1.0                                                                            
FIND                                                                           
* CC * *                                                                       
* NB * *                                                                       
* CR * *                                                                       
* NA * *                                                                       
* CW * *                                                                       
* S * *                                                                        
* C* * *                                                                       
* CN * *                                                                       
* CB * *                                                                       
* SH * *                                                                       
SEARCH                                                                         
RES 1 371                                                                      
END                                                                            
END                                                                            


 
|--------------------- INFORMATION ----------------------
| GPU (CUDA) Version of PMEMD in use: NVIDIA GPU IN USE.
| 
| Implementation by:
|                    Ross C. Walker     (SDSC)
|                    Scott Le Grand     (nVIDIA)
|                    Duncan Poole       (nVIDIA)
| 
| CAUTION: The CUDA code is currently experimental.
|          You use it at your own risk. Be sure to
|          check ALL results carefully.
| 
| Precision model in use:
|      [SPDP] - Hybrid Single/Double Precision (Default).
| 
|--------------------------------------------------------
 
|------------------- GPU DEVICE INFO --------------------
|
|                         Task ID:      0
|   CUDA Capable Devices Detected:      2
|           CUDA Device ID in use:      0
|                CUDA Device Name: Tesla T10 Processor
|     CUDA Device Global Mem Size:   4095 MB
| CUDA Device Num Multiprocessors:     30
|           CUDA Device Core Freq:   1.44 GHz
|
|
|                         Task ID:      1
|   CUDA Capable Devices Detected:      2
|           CUDA Device ID in use:      1
|                CUDA Device Name: Tesla T10 Processor
|     CUDA Device Global Mem Size:   4095 MB
| CUDA Device Num Multiprocessors:     30
|           CUDA Device Core Freq:   1.44 GHz
|
|--------------------------------------------------------
 
 
| Conditional Compilation Defines Used:
| DIRFRC_COMTRANS
| DIRFRC_EFS
| DIRFRC_NOVEC
| MPI
| PUBFFT
| FFTLOADBAL_2PROC
| BINTRAJ
| MKL
| CUDA
 
| Largest sphere to fit in unit cell has radius =    34.992

| New format PARM file being parsed.
| Version =    1.000 Date = 11/25/10 Time = 01:05:30

| Note: 1-4 EEL scale factors were NOT found in the topology file.
|       Using default value of 1.2.

| Note: 1-4 VDW scale factors were NOT found in the topology file.
|       Using default value of 2.0.
| Duplicated    0 dihedrals

| Duplicated    0 dihedrals

--------------------------------------------------------------------------------
   1.  RESOURCE   USE: 
--------------------------------------------------------------------------------

 getting new box info from bottom of inpcrd

 NATOM  =   48067 NTYPES =      17 NBONH =   42609 MBONA  =    4673
 NTHETH =   16674 MTHETA =    4889 NPHIH =   26026 MPHIA  =    7824
 NHPARM =       0 NPARM  =       0 NNB   =  106958 NRES   =   12772
 NBONA  =    4673 NTHETA =    4889 NPHIA =    7824 NUMBND =      43
 NUMANG =      91 NPTRA  =      40 NATYP =      31 NPHB   =       1
 IFBOX  =       2 NMXRS  =      24 IFCAP =       0 NEXTRA =       0
 NCOPY  =       0

| Coordinate Index Table dimensions:    13   13   13
| Direct force subcell size =     6.5932    6.5932    6.5932

     BOX TYPE: TRUNCATED OCTAHEDRON

--------------------------------------------------------------------------------
   2.  CONTROL  DATA  FOR  THE  RUN
--------------------------------------------------------------------------------

                                                                                

General flags:
     imin    =       0, nmropt  =       0

Nature and format of input:
     ntx     =       1, irest   =       0, ntrx    =       1

Nature and format of output:
     ntxo    =       1, ntpr    =       1, ntrx    =       1, ntwr    =       1
     iwrap   =       1, ntwx    =       1, ntwv    =       0, ntwe    =       0
     ioutfm  =       1, ntwprt  =       0, idecomp =       0, rbornstat=      0

Potential function:
     ntf     =       2, ntb     =       2, igb     =       0, nsnb    =      25
     ipol    =       0, gbsa    =       0, iesp    =       0
     dielc   =   1.00000, cut     =   9.00000, intdiel =   1.00000

Frozen or restrained atoms:
     ibelly  =       0, ntr     =       1

Molecular dynamics:
     nstlim  =       500, nscm    =         0, nrespa  =         1
     t       =   0.00000, dt      =   0.00200, vlimit  =  -1.00000

Langevin dynamics temperature regulation:
     ig      =  127549
     temp0   = 310.00000, tempi   = 310.00000, gamma_ln=   1.00000

Pressure regulation:
     ntp     =       1
     pres0   =   1.00000, comp    =  44.60000, taup    =   1.00000

SHAKE:
     ntc     =       2, jfastw  =       0
     tol     =   0.00001

| Intermolecular bonds treatment:
|     no_intermolecular_bonds =       1

| Energy averages sample interval:
|     ene_avg_sampling =       1

Ewald parameters:
     verbose =       0, ew_type =       0, nbflag  =       1, use_pme =       1
     vdwmeth =       1, eedmeth =       1, netfrc  =       1
     Box X =   85.712   Box Y =   85.712   Box Z =   85.712
     Alpha =  109.471   Beta  =  109.471   Gamma =  109.471
     NFFT1 =   96       NFFT2 =   96       NFFT3 =   96
     Cutoff=    9.000   Tol   =0.100E-04
     Ewald Coefficient =  0.30768
     Interpolation order =    4

| PMEMD ewald parallel performance parameters:
|     block_fft =    0
|     fft_blk_y_divisor =    2
|     excl_recip =    0
|     excl_master =    0
|     atm_redist_freq =  320

    LOADING THE CONSTRAINED ATOMS AS GROUPS


   5.  REFERENCE ATOM COORDINATES

                                                                                  
    ----- READING GROUP     1; TITLE:
 Fix heavy atoms                                                             

     GROUP    1 HAS HARMONIC CONSTRAINTS     1.00000
      ALL ATOMS THAT MEET 1 OF THE FOLLOWING SPECIFICATIONS WILL BE INCLUDED IN GROUP BELOW

      GRAPH NAME  = *     SYMBOL  = N3    TREE SYMBOL  = *     RESIDUE TYPE  = *   

      GRAPH NAME  = *     SYMBOL  = CT    TREE SYMBOL  = *     RESIDUE TYPE  = *   

      GRAPH NAME  = *     SYMBOL  = C     TREE SYMBOL  = *     RESIDUE TYPE  = *   

      GRAPH NAME  = *     SYMBOL  = O     TREE SYMBOL  = *     RESIDUE TYPE  = *   

      GRAPH NAME  = *     SYMBOL  = N     TREE SYMBOL  = *     RESIDUE TYPE  = *   

      GRAPH NAME  = *     SYMBOL  = OH    TREE SYMBOL  = *     RESIDUE TYPE  = *   

      GRAPH NAME  = *     SYMBOL  = N2    TREE SYMBOL  = *     RESIDUE TYPE  = *   

      GRAPH NAME  = *     SYMBOL  = CA    TREE SYMBOL  = *     RESIDUE TYPE  = *   

      GRAPH NAME  = *     SYMBOL  = O2    TREE SYMBOL  = *     RESIDUE TYPE  = *   

 GRP    1 RES    1 TO   371
      Number of atoms in this group  =  2837
    ----- READING GROUP     2; TITLE:
 Fix heavy atoms                                                             

     GROUP    2 HAS HARMONIC CONSTRAINTS     1.00000
      ALL ATOMS THAT MEET 1 OF THE FOLLOWING SPECIFICATIONS WILL BE INCLUDED IN GROUP BELOW

      GRAPH NAME  = *     SYMBOL  = CC    TREE SYMBOL  = *     RESIDUE TYPE  = *   

      GRAPH NAME  = *     SYMBOL  = NB    TREE SYMBOL  = *     RESIDUE TYPE  = *   

      GRAPH NAME  = *     SYMBOL  = CR    TREE SYMBOL  = *     RESIDUE TYPE  = *   

      GRAPH NAME  = *     SYMBOL  = NA    TREE SYMBOL  = *     RESIDUE TYPE  = *   

      GRAPH NAME  = *     SYMBOL  = CW    TREE SYMBOL  = *     RESIDUE TYPE  = *   

      GRAPH NAME  = *     SYMBOL  = S     TREE SYMBOL  = *     RESIDUE TYPE  = *   

      GRAPH NAME  = *     SYMBOL  = C*    TREE SYMBOL  = *     RESIDUE TYPE  = *   

      GRAPH NAME  = *     SYMBOL  = CN    TREE SYMBOL  = *     RESIDUE TYPE  = *   

      GRAPH NAME  = *     SYMBOL  = CB    TREE SYMBOL  = *     RESIDUE TYPE  = *   

      GRAPH NAME  = *     SYMBOL  = SH    TREE SYMBOL  = *     RESIDUE TYPE  = *   

 GRP    2 RES    1 TO   371
      Number of atoms in this group  =    83
    ----- END OF GROUP READ -----

--------------------------------------------------------------------------------
   3.  ATOMIC COORDINATES AND VELOCITIES
--------------------------------------------------------------------------------

                                                                                
 begin time read from input coords = 10100.000 ps

 
 Number of triangulated 3-point waters found:    11551

     Sum of charges from parm topology file =   0.00000072
     Forcing neutrality...

| Dynamic Memory, Types Used:
| Reals             3535596
| Integers          2796316

| Nonbonded Pairs Initial Allocation:     7269532

| GPU memory information:
| KB of GPU memory in use:    472269
| KB of CPU memory in use:     49073

| Running AMBER/MPI version on    2 nodes

 
--------------------------------------------------------------------------------
   4.  RESULTS
--------------------------------------------------------------------------------

 ---------------------------------------------------
 APPROXIMATING switch and d/dx switch using CUBIC SPLINE INTERPOLATION
 using   5000.0 points per unit in tabled values
 TESTING RELATIVE ERROR over r ranging from 0.0 to cutoff
| CHECK switch(x): max rel err =   0.2738E-14   at   2.422500
| CHECK d/dx switch(x): max rel err =   0.8314E-11   at   2.736960
 ---------------------------------------------------
|---------------------------------------------------
| APPROXIMATING direct energy using CUBIC SPLINE INTERPOLATION
|  with   50.0 points per unit in tabled values
| Relative Error Limit not exceeded for r .gt.   2.39
| APPROXIMATING direct force using CUBIC SPLINE INTERPOLATION
|  with   50.0 points per unit in tabled values
| Relative Error Limit not exceeded for r .gt.   2.84
|---------------------------------------------------

 NSTEP =        0   TIME(PS) =   10100.000  TEMP(K) =   439.68  PRESS =   -19.7
 Etot   =   -101091.0777  EKtot   =     44382.1096  EPtot      =   -145473.1874
 BOND   =      1690.0013  ANGLE   =      6109.4550  DIHED      =      4893.0692
 1-4 NB =      1670.2088  1-4 EEL =    -14776.5052  VDWAALS    =      9384.7163
 EELEC  =   -154444.1327  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 EKCMT  =     11445.2297  VIRIAL  =     11650.9022  VOLUME     =    484736.3230
                                                    Density    =         0.9885
 ------------------------------------------------------------------------------

 wrapping first mol.:   28.5707106359165        40.4050852453849     
   69.9836548823710     
 wrapping first mol.:   28.5707106359165        40.4050852453849     
   69.9836548823710     

 NSTEP =        1   TIME(PS) =   10100.002  TEMP(K) =   346.69  PRESS =   -18.3
 Etot   =   -110477.7264  EKtot   =     34995.4609  EPtot      =   -145473.1874
 BOND   =      1690.0013  ANGLE   =      6109.4550  DIHED      =      4893.0692
 1-4 NB =      1670.2088  1-4 EEL =    -14776.5052  VDWAALS    =      9384.7163
 EELEC  =   -154444.1327  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 EKCMT  =     11459.6288  VIRIAL  =     11650.9022  VOLUME     =    484736.3230
                                                    Density    =         0.9885
 ------------------------------------------------------------------------------

 wrapping first mol.:   28.5707307254297        40.4051136562461     
   69.9837040914222     
 wrapping first mol.:   28.5707307254297        40.4051136562461     
   69.9837040914222     

 NSTEP =        2   TIME(PS) =   10100.004  TEMP(K) =   316.84  PRESS =    24.6
 Etot   =   -113471.2278  EKtot   =     31981.7930  EPtot      =   -145453.0208
 BOND   =      1686.4467  ANGLE   =      6137.4453  DIHED      =      4890.6622
 1-4 NB =      1667.1937  1-4 EEL =    -14749.0266  VDWAALS    =      9386.8346
 EELEC  =   -154473.2826  EHBOND  =         0.0000  RESTRAINT  =         0.7060
 EAMBER (non-restraint)  =   -145453.7267
 EKCMT  =     11462.1785  VIRIAL  =     11204.2054  VOLUME     =    484735.4896
                                                    Density    =         0.9885
 ------------------------------------------------------------------------------

 wrapping first mol.:   28.5707048010741        40.4050769936719     
   69.9836405899861     
 wrapping first mol.:   28.5707048010741        40.4050769936719     
   69.9836405899861     

 NSTEP =        3   TIME(PS) =   10100.006  TEMP(K) =   337.20  PRESS =   -29.5
 Etot   =   -111359.3980  EKtot   =     34037.6094  EPtot      =   -145397.0073
 BOND   =      1692.5073  ANGLE   =      6178.8984  DIHED      =      4887.9271
 1-4 NB =      1662.7405  1-4 EEL =    -14721.3412  VDWAALS    =      9393.7788
 EELEC  =   -154494.2433  EHBOND  =         0.0000  RESTRAINT  =         2.7252
 EAMBER (non-restraint)  =   -145399.7325
 EKCMT  =     11480.3058  VIRIAL  =     11789.2334  VOLUME     =    484736.5121
                                                    Density    =         0.9885
 ------------------------------------------------------------------------------

 wrapping first mol.:   28.5706516960460        40.4050018918232     
   69.9835105097789     
 wrapping first mol.:   28.5706516960460        40.4050018918232     
   69.9835105097789     

 NSTEP =        4   TIME(PS) =   10100.008  TEMP(K) =   365.39  PRESS =   -61.5
 Etot   =   -108415.3628  EKtot   =     36882.7539  EPtot      =   -145298.1167
 BOND   =      1689.7739  ANGLE   =      6249.4352  DIHED      =      4887.5733
 1-4 NB =      1657.4263  1-4 EEL =    -14700.9774  VDWAALS    =      9405.5905
 EELEC  =   -154492.7213  EHBOND  =         0.0000  RESTRAINT  =         5.7829
 EAMBER (non-restraint)  =   -145303.8996
 EKCMT  =     11542.3118  VIRIAL  =     12186.1092  VOLUME     =    484735.1926
                                                    Density    =         0.9885
 ------------------------------------------------------------------------------

 wrapping first mol.:   28.5705886001911        40.4049126608122     
   69.9833559571468     
 wrapping first mol.:   28.5705886001911        40.4049126608122     
   69.9833559571468     

 NSTEP =        5   TIME(PS) =   10100.010  TEMP(K) =   394.19  PRESS =   -73.3
 Etot   =   -105268.2952  EKtot   =     39790.5430  EPtot      =   -145058.8382
 BOND   =      1690.0615  ANGLE   =      6416.3771  DIHED      =      4893.9026
 1-4 NB =      1655.9537  1-4 EEL =    -14694.0894  VDWAALS    =      9418.2737
 EELEC  =   -154448.8335  EHBOND  =         0.0000  RESTRAINT  =         9.5162
 EAMBER (non-restraint)  =   -145068.3544
 EKCMT  =     11650.3307  VIRIAL  =     12417.2138  VOLUME     =    484732.4896
                                                    Density    =         0.9885
 ------------------------------------------------------------------------------

 wrapping first mol.:   28.5705297000651        40.4048293634577     
   69.9832116819082     
 wrapping first mol.:   28.5705297000651        40.4048293634577     
   69.9832116819082     

 NSTEP =        6   TIME(PS) =   10100.012  TEMP(K) =   417.16  PRESS =   -68.3
 Etot   =   -102461.1737  EKtot   =     42109.1016  EPtot      =   -144570.2753
 BOND   =      1723.3708  ANGLE   =      6751.0254  DIHED      =      4910.9445
 1-4 NB =      1665.6858  1-4 EEL =    -14704.9629  VDWAALS    =      9428.1129
 EELEC  =   -154358.0578  EHBOND  =         0.0000  RESTRAINT  =        13.6059
 EAMBER (non-restraint)  =   -144583.8812
 EKCMT  =     11805.0024  VIRIAL  =     12520.1905  VOLUME     =    484729.2782
                                                    Density    =         0.9886
 ------------------------------------------------------------------------------

 wrapping first mol.:   28.5705095379251        40.4048008498867     
   69.9831622949586     
 wrapping first mol.:   28.5705095379251        40.4048008498867     
   69.9831622949586     

 NSTEP =        7   TIME(PS) =   10100.014  TEMP(K) =   431.06  PRESS =   -22.7
 Etot   =   -100276.6482  EKtot   =     43512.1406  EPtot      =   -143788.7888
 BOND   =      1807.2161  ANGLE   =      7275.6736  DIHED      =      4937.4141
 1-4 NB =      1697.5459  1-4 EEL =    -14729.2820  VDWAALS    =      9436.0015
 EELEC  =   -154231.2081  EHBOND  =         0.0000  RESTRAINT  =        17.8501
 EAMBER (non-restraint)  =   -143806.6389
 EKCMT  =     12012.8732  VIRIAL  =     12250.8058  VOLUME     =    484726.2803
                                                    Density    =         0.9886
 ------------------------------------------------------------------------------

 wrapping first mol.:   28.5706797061545        40.4050415040974     
   69.9835791202449     
 wrapping first mol.:   28.5706797061545        40.4050415040974     
   69.9835791202449     

 NSTEP =        8   TIME(PS) =   10100.016  TEMP(K) =   436.98  PRESS =   201.3
 Etot   =    -98694.6574  EKtot   =     44109.3320  EPtot      =   -142803.9895
 BOND   =      1924.1188  ANGLE   =      7930.8956  DIHED      =      4969.7923
 1-4 NB =      1761.2229  1-4 EEL =    -14761.5699  VDWAALS    =      9439.9757
 EELEC  =   -154090.6271  EHBOND  =         0.0000  RESTRAINT  =        22.2022
 EAMBER (non-restraint)  =   -142826.1917
 EKCMT  =     12250.4542  VIRIAL  =     10143.4976  VOLUME     =    484725.2541
                                                    Density    =         0.9886
 ------------------------------------------------------------------------------

 wrapping first mol.:   28.5709011872476        40.4053547256535     
   69.9841216358503     
 wrapping first mol.:   28.5709011872476        40.4053547256535     
   69.9841216358503     

 NSTEP =        9   TIME(PS) =   10100.018  TEMP(K) =   438.96  PRESS =   261.7
 Etot   =    -97457.5331  EKtot   =     44308.8008  EPtot      =   -141766.3339
 BOND   =      2040.2659  ANGLE   =      8626.9601  DIHED      =      5003.9603
 1-4 NB =      1858.4889  1-4 EEL =    -14792.5923  VDWAALS    =      9434.9658
 EELEC  =   -153965.1402  EHBOND  =         0.0000  RESTRAINT  =        26.7575
 EAMBER (non-restraint)  =   -141793.0914
 EKCMT  =     12539.9614  VIRIAL  =      9800.7872  VOLUME     =    484733.9153
                                                    Density    =         0.9885
 ------------------------------------------------------------------------------

 wrapping first mol.:   28.5709573904086        40.4054342089237     
   69.9842593049015     
 wrapping first mol.:   28.5709573904086        40.4054342089237     
   69.9842593049015     

 NSTEP =       10   TIME(PS) =   10100.020  TEMP(K) =   441.33  PRESS =    67.2
 Etot   =    -96235.2816  EKtot   =     44548.3086  EPtot      =   -140783.5902
 BOND   =      2149.5930  ANGLE   =      9320.4769  DIHED      =      5036.6330
 1-4 NB =      1956.5632  1-4 EEL =    -14816.8671  VDWAALS    =      9423.5690
 EELEC  =   -153885.2930  EHBOND  =         0.0000  RESTRAINT  =        31.7348
 EAMBER (non-restraint)  =   -140815.3250
 EKCMT  =     12884.3931  VIRIAL  =     12181.4817  VOLUME     =    484745.1884
                                                    Density    =         0.9885
 ------------------------------------------------------------------------------

 wrapping first mol.:   28.5711176687675        40.4056608767457     
   69.9846519050540     
 wrapping first mol.:   28.5711176687675        40.4056608767457     
   69.9846519050540     

 NSTEP =       11   TIME(PS) =   10100.022  TEMP(K) =   446.72  PRESS =   189.7
 Etot   =    -94648.3415  EKtot   =     45092.3555  EPtot      =   -139740.6970
 BOND   =      2271.9902  ANGLE   =     10029.4886  DIHED      =      5067.2912
 1-4 NB =      2132.5804  1-4 EEL =    -14835.4298  VDWAALS    =      9417.8985
 EELEC  =   -153861.9086  EHBOND  =         0.0000  RESTRAINT  =        37.3926
 EAMBER (non-restraint)  =   -139778.0896
 EKCMT  =     13279.1751  VIRIAL  =     11294.0010  VOLUME     =    484748.0491
                                                    Density    =         0.9885
 ------------------------------------------------------------------------------

 wrapping first mol.:   28.5711316330360        40.4056806252029     
   69.9846861103826     
 wrapping first mol.:   28.5711316330360        40.4056806252029     
   69.9846861103826     

 NSTEP =       12   TIME(PS) =   10100.024  TEMP(K) =   458.51  PRESS =    17.4
 Etot   =    -92360.5930  EKtot   =     46282.8516  EPtot      =   -138643.4445
 BOND   =      2430.2694  ANGLE   =     10742.9603  DIHED      =      5097.4234
 1-4 NB =      2356.3126  1-4 EEL =    -14848.8237  VDWAALS    =      9419.8128
 EELEC  =   -153885.3764  EHBOND  =         0.0000  RESTRAINT  =        43.9771
 EAMBER (non-restraint)  =   -138687.4217
 EKCMT  =     13737.7334  VIRIAL  =     13555.2193  VOLUME     =    484756.2072
                                                    Density    =         0.9885
 ------------------------------------------------------------------------------

 wrapping first mol.:   28.5704711287654        40.4047465311337     
   69.9830682121261     
 wrapping first mol.:   28.5704711287654        40.4047465311337     
   69.9830682121261     

 NSTEP =       13   TIME(PS) =   10100.026  TEMP(K) =   479.03  PRESS =  -776.5
 Etot   =    -89211.1392  EKtot   =     48353.6719  EPtot      =   -137564.8111
 BOND   =      2616.8833  ANGLE   =     11411.8644  DIHED      =      5130.2014
 1-4 NB =      2583.3529  1-4 EEL =    -14859.3421  VDWAALS    =      9443.8294
 EELEC  =   -153943.3113  EHBOND  =         0.0000  RESTRAINT  =        51.7110
 EAMBER (non-restraint)  =   -137616.5221
 EKCMT  =     14340.3927  VIRIAL  =     22467.5273  VOLUME     =    484756.9180
                                                    Density    =         0.9885
 ------------------------------------------------------------------------------

 wrapping first mol.:   28.5590113292942        40.3885399277899     
   69.9549975539815     
 wrapping first mol.:   28.5590113292942        40.3885399277899     
   69.9549975539815     

 NSTEP =       14   TIME(PS) =   10100.028  TEMP(K) =      NaN  PRESS =-13483.7
 Etot   =            NaN  EKtot   =            NaN  EPtot      =   -133626.8851
 BOND   =      3258.1630  ANGLE   =     12552.4861  DIHED      =      5243.1064
 1-4 NB =      4243.5224  1-4 EEL =    -15015.6121  VDWAALS    =      9644.3267
 EELEC  =   -153616.2303  EHBOND  =         0.0000  RESTRAINT  =        63.3527
 EAMBER (non-restraint)  =   -133690.2378
 EKCMT  =     15035.9056  VIRIAL  =    156153.5534  VOLUME     =    484723.2991
                                                    Density    =         0.9886
 ------------------------------------------------------------------------------

 wrapping first mol.:   29.1830195444042        41.2710207819289     
   71.4834991067265     
 wrapping first mol.:   29.1830195444042        41.2710207819289     
   71.4834991067265     

 NSTEP =       15   TIME(PS) =   10100.030  TEMP(K) =      NaN  PRESS =751032.6
 Etot   =            NaN  EKtot   =            NaN  EPtot      = **************
 BOND   =      3507.2644  ANGLE   =     12724.4830  DIHED      =      5314.8920
 1-4 NB =      2445.8937  1-4 EEL =    -15010.9609  VDWAALS    =    115796.7526
 EELEC  = **************  EHBOND  =         0.0000  RESTRAINT  =        74.8577
 EAMBER (non-restraint)  = **************
 EKCMT  =     22388.0477  VIRIAL  =  -7828302.0533  VOLUME     =    484140.2562
                                                    Density    =         0.9898
 ------------------------------------------------------------------------------

 wrapping first mol.:   140.511399298399        198.713120543213     
   344.181193140378     
 wrapping first mol.:   140.511399298399        198.713120543213     
   344.181193140378     

 NSTEP =       16   TIME(PS) =   10100.032  TEMP(K) =      NaN  PRESS =********
 Etot   =            NaN  EKtot   =            NaN  EPtot      = **************
 BOND   =     14854.0016  ANGLE   =     13570.8078  DIHED      =      5358.3999
 1-4 NB =      2414.9833  1-4 EEL =    -14932.5315  VDWAALS    = **************
 EELEC  = **************  EHBOND  =         0.0000  RESTRAINT  =      1641.4862
 EAMBER (non-restraint)  = **************
 EKCMT  = **************  VIRIAL  = **************  VOLUME     =    516573.7904
                                                    Density    =         0.9276
 ------------------------------------------------------------------------------

| ERROR:   max pairlist cutoff must be less than unit cell max sphere radius!
