head	1.4;
access;
symbols
	release-2-7:1.3
	release-2-7-beta-4:1.3
	release-2-7-beta-3:1.3
	release-2-7-beta-2:1.3
	release-2-7-beta-1:1.3
	release-2-6:1.3
	release-2-6-beta-2:1.3
	release-2-6-beta-1:1.3
	release-2-5:1.3
	release-2-5-beta-3:1.3
	release-2-5-beta-2:1.3
	release-2-5-beta-1:1.3
	release-2-4:1.3
	release-2-4-beta-2:1.3
	release-2-4-beta-1:1.3
	release-2-3:1.3
	release-2-3-beta-2:1.3
	release-2-3-beta-1:1.3
	release-2-2:1.3
	release-2-2-beta-3:1.3
	release-2-2-beta-2:1.3
	release-2-2-beta-1:1.3
	release-2-1:1.3
	release-2-1-beta-4:1.3
	release-2-1-beta-3:1.3
	release-2-1-beta-2:1.3
	release-2-1-beta-1:1.3
	release-2-0-pre-charm-syntax:1.3
	release-2-0:1.3
	release-2-0-beta-3:1.3
	release-2-0-beta-2:1.3
	release-alpha-1:1.3
	development-4:1.3;
locks; strict;
comment	@# @;


1.4
date	2011.01.12.18.52.27;	author jim;	state dead;
branches;
next	1.3;

1.3
date	97.04.23.17.05.37;	author nealk;	state Exp;
branches;
next	1.2;

1.2
date	97.04.07.15.21.53;	author nealk;	state dead;
branches;
next	1.1;

1.1
date	97.03.14.15.07.22;	author nealk;	state Exp;
branches;
next	;


desc
@@


1.4
log
@Remove ancient DPME files.
@
text
@***************************************************************************
***************************************************************************
***************************************************************************
Note that the reported times in these sample run cannot be used to deduce
any speedup information because the Network of PEs used here is hetrogenous,
and was loaded at the time of these runs
Note also that VERBOSE option in the Makefile adds a lot of I/O  overhead.

UPDATE_TIME is assumed to be 12 unless noted otherwise.

PS: Lines proceding with [t4xxxxx] are from PVM.
***************************************************************************
***************************************************************************
***************************************************************************
	Example 1 ( VERBOSE , TIMEME and VIRIAL are turned on )		
 			Run 1 timestep	on 2 Workstations (ie 1 Worker)
***************************************************************************
***************************************************************************
***************************************************************************

	dpme2_test -c9 -t1e-6 -o5 -n32 -m1 -s1	

 * NODE 0 :  instant is 262175 
 /home/scicomp0/ayt/pvm3/bin/SUN4SOL2/PPME/DPME2/COW_Code/dpme2_test 
[t40020] BEGIN
[t40020] pvm_catchout is on
[t40020]  * NODE 1 :  instant is 262176 
[t40020]  /home/scicomp0/ayt/pvm3/bin/SUN4SOL2/PPME/DPME2/COW_Code/dpme2_test 
Particle Sytem size= 2568 ..... Ewald coefficient = 0.348832
Box_dim[30.485000,30.485000,30.485000] .... cutoff = 9.000000 ..... tol=0.000001
 NOTE: ALL COORDS ARE SCALED from  -L/2 -> L/2
 calling setup_parallel()... 
 You are using Link_cell Method
 The UPDATE_TIME=12
npdim=(1,1,1) total procs=1 
setupatom:borders -15.242500 15.242500 -15.242500 15.242500 -15.242500 15.242500 
PE 0 Num of particle I own=2568 
 ****** RE-Nieghboring at time-step 1  ******
 calling exchange()... 
 calling borders()... 
 calling build_LC()... 
mbin(3.000000,3.000000,3.000000), mbinlo(2.000000,2.000000,2.000000), binsz(10.161677,10.161677,10.161677),nbin(3.000000,3.000000,3.000000)
 The adjust_dir_energy=116706.991135 
 The self_energy=-58385.939012 
calling collect_ene_results()....
 collecting virials ....
  dir_vir[0]=2988.622680  rcp_vir[0]=253.883330  adj_vir[0]=-808.905497  
  dir_vir[1]=-41.167760  rcp_vir[1]=-31.006301  adj_vir[1]=52.111046  
  dir_vir[2]=-112.677672  rcp_vir[2]=-9.617571  adj_vir[2]=-1.007025  
  dir_vir[3]=3916.415141  rcp_vir[3]=145.366274  adj_vir[3]=-753.272969  
  dir_vir[4]=188.175858  rcp_vir[4]=-8.569027  adj_vir[4]=34.191126  
  dir_vir[5]=2607.237668  rcp_vir[5]=224.825170  adj_vir[5]=-782.735021  
============================================================
====== Timings break down of the last time step ============
============================================================
====== dpme_setup= 0.175312 [sec] 
====== exchange/communicate 0.000594 [sec]
====== border= 0.000419      build_LC=8.492697  
====== adjust_dir=0.076412   self=0.000514   virial=0.050482   
====== snd_dir=0.046229   rcv_XYZ=0.887859      
============================================================
*********  Results at last time step **********
* Total Adj_direct_energy =          -6953.649292
* Total Recip_energy =                 293.388129
* Total Adjust_energy =                57254.499121
* Total Self_energy =                -58385.939012 
* TOTAL ENE =                       -7791.701055
***********************************************
Total Wall/User  time = 12.319786 / 10.330000 [secs]
Total DIR_SUM walltime on 1 PE=2.560978 [sec]
Total RCP_SUM walltime on 1 PE=0.000000 [sec]
[t40020] Particle Sytem size= 2568 ..... Ewald coefficient = 0.348832
[t40020] Box_dim[30.485000,30.485000,30.485000] .... cutoff = 9.000000 ..... tol=0.000001
[t40020]  NOTE: ALL COORDS ARE SCALED from  -L/2 -> L/2
[t40020]  calling setup_parallel()... 
[t40020]  You are using Link_cell Method
[t40020]  The UPDATE_TIME=12
[t40020] npdim=(1,1,1) total procs=1 
[t40020]  ****** Master at time-step 1 ********
[t40020] ~~~~~~~~~~~~~~~~~RCP SUM wall time[secs]~~~~~~~~~~~~~~~~~~~~~
[t40020] bspline-cofs2 =0.037552  fill_grd =0.154952, FFT-bk=0.681700  
[t40020] scalar_sum=0.199483, FFT-fwd=0.734427 , grad_sum=0.425750
[t40020] ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
[t40020] 
[t40020]  At t=1..........recip_energy=293.388129
[t40020]  The adjust_recip_energy =57254.499121 
[t40020] calling update_coordinates()...
[t40020] calling collect_ene_results()....
[t40020]  collecting virials ....
[t40020] ============================================================
[t40020] ====== Timings break down of the last time step ============
[t40020] ============================================================
[t40020] ====== dpme_setup= 0.222079 [sec] 
[t40020] ====== dpme_eval_recip=2.263107 [sec]
[t40020] ====== adjust_recip=0.013287  
[t40020] ====== snd_XYZ=0.010764   rcv_dir=9.364609   virial=0.050278   
[t40020] ============================================================
[t40020] *********  Results at last time step **********
[t40020] * Total Adj_direct_energy =          0.000000
[t40020] * Total Recip_energy =                 293.388129
[t40020] * Total Adjust_energy =                57254.499121
[t40020] * Total Self_energy =                0.000000 
[t40020] * TOTAL ENE =                       57547.887250
[t40020] ***********************************************
[t40020] Total Wall/User  time = 11.969124 / 2.110000 [secs]
[t40020] Total DIR_SUM walltime on 1 PE=0.000000 [sec]
[t40020] Total RCP_SUM walltime on 1 PE=2.263107 [sec]
[t40020] EOF



***************************************************************************
***************************************************************************
***************************************************************************
	Example 2 ( VERBOSE , TIMEME and VIRIAL are turned on )
   Run 10 timesteps with updating Neighbor list every 2 timesteps.
***************************************************************************
***************************************************************************
***************************************************************************

	dpme2_test -c9 -t1e-6 -o5 -n32 -m10 -s1
pvm_catchout is on
 * NODE 0 :  instant is 262153 
 /home/scicomp0/ayt/pvm3/bin/SUN4SOL2/PPME/DPME2/COW_Code/dpme2_test 
[t4000a] BEGIN
[t4000a] pvm_catchout is on
[t4000a]  * NODE 1 :  instant is 262154 
[t4000a]  /home/scicomp0/ayt/pvm3/bin/SUN4SOL2/PPME/DPME2/COW_Code/dpme2_test 
Particle Sytem size= 2568 ..... Ewald coefficient = 0.348832
Box_dim[30.485000,30.485000,30.485000] .... cutoff = 9.000000 ..... tol=0.000001
 NOTE: ALL COORDS ARE SCALED from  -L/2 -> L/2
 calling setup_parallel()... 
 You are using Link_cell Method
 The UPDATE_TIME=2
npdim=(1,1,1) total procs=1 
setupatom:borders -15.242500 15.242500 -15.242500 15.242500 -15.242500 15.242500 
PE 0 Num of particle I own=2568 
 ****** RE-Nieghboring at time-step 1  ******
 calling exchange()... 
 calling borders()... 
 calling build_LC()... 
 The adjust_dir_energy=116706.991135 
 The self_energy=-58385.939012 
calling collect_ene_results()....
 collecting virials ....
  dir_vir[0]=2988.622680  rcp_vir[0]=253.883330  adj_vir[0]=-808.905497  
  dir_vir[1]=-41.167760  rcp_vir[1]=-31.006301  adj_vir[1]=52.111046  
  dir_vir[2]=-112.677672  rcp_vir[2]=-9.617571  adj_vir[2]=-1.007025  
  dir_vir[3]=3916.415141  rcp_vir[3]=145.366274  adj_vir[3]=-753.272969  
  dir_vir[4]=188.175858  rcp_vir[4]=-8.569027  adj_vir[4]=34.191126  
  dir_vir[5]=2607.237668  rcp_vir[5]=224.825170  adj_vir[5]=-782.735021  
 ****** COMMUNICATE at time-step 2 ********
 The adjust_dir_energy=116706.991135 
 The self_energy=-58385.939012 
 ****** RE-Nieghboring at time-step 3  ******
 calling exchange()... 
 calling borders()... 
 calling build_LC()... 
 The adjust_dir_energy=116706.991135 
 The self_energy=-58385.939012 
calling collect_ene_results()....
 collecting virials ....
  dir_vir[0]=2988.622680  rcp_vir[0]=253.882659  adj_vir[0]=-808.905497  
  dir_vir[1]=-41.167760  rcp_vir[1]=-31.006173  adj_vir[1]=52.111046  
  dir_vir[2]=-112.677672  rcp_vir[2]=-9.617784  adj_vir[2]=-1.007025  
  dir_vir[3]=3916.415141  rcp_vir[3]=145.366603  adj_vir[3]=-753.272969  
  dir_vir[4]=188.175858  rcp_vir[4]=-8.569049  adj_vir[4]=34.191126  
  dir_vir[5]=2607.237668  rcp_vir[5]=224.824454  adj_vir[5]=-782.735021  
 ****** COMMUNICATE at time-step 4 ********
 The adjust_dir_energy=116706.991135 
 The self_energy=-58385.939012 
 ****** RE-Nieghboring at time-step 5  ******
 calling exchange()... 
 calling borders()... 
 calling build_LC()... 
 The adjust_dir_energy=116706.991135 
 The self_energy=-58385.939012 
calling collect_ene_results()....
 collecting virials ....
  dir_vir[0]=2988.622680  rcp_vir[0]=253.882004  adj_vir[0]=-808.905497  
  dir_vir[1]=-41.167760  rcp_vir[1]=-31.006042  adj_vir[1]=52.111046  
  dir_vir[2]=-112.677672  rcp_vir[2]=-9.618002  adj_vir[2]=-1.007025  
  dir_vir[3]=3916.415141  rcp_vir[3]=145.366932  adj_vir[3]=-753.272969  
  dir_vir[4]=188.175858  rcp_vir[4]=-8.569074  adj_vir[4]=34.191126  
  dir_vir[5]=2607.237668  rcp_vir[5]=224.823722  adj_vir[5]=-782.735021  
 ****** COMMUNICATE at time-step 6 ********
 The adjust_dir_energy=116706.991135 
 The self_energy=-58385.939012 
 ****** RE-Nieghboring at time-step 7  ******
 calling exchange()... 
 calling borders()... 
 calling build_LC()... 
 The adjust_dir_energy=116706.991135 
 The self_energy=-58385.939012 
calling collect_ene_results()....
 collecting virials ....
  dir_vir[0]=2988.622680  rcp_vir[0]=253.881365  adj_vir[0]=-808.987355  
  dir_vir[1]=-41.167760  rcp_vir[1]=-31.005907  adj_vir[1]=51.509709  
  dir_vir[2]=-112.677672  rcp_vir[2]=-9.618226  adj_vir[2]=-0.853776  
  dir_vir[3]=3916.415141  rcp_vir[3]=145.367262  adj_vir[3]=-757.672646  
  dir_vir[4]=188.175858  rcp_vir[4]=-8.569101  adj_vir[4]=35.043244  
  dir_vir[5]=2607.237668  rcp_vir[5]=224.822975  adj_vir[5]=-783.025129  
 ****** COMMUNICATE at time-step 8 ********
 The adjust_dir_energy=116706.991135 
 The self_energy=-58385.939012 
 ****** RE-Nieghboring at time-step 9  ******
 calling exchange()... 
 calling borders()... 
 calling build_LC()... 
 The adjust_dir_energy=116706.991135 
 The self_energy=-58385.939012 
calling collect_ene_results()....
 collecting virials ....
  dir_vir[0]=2988.622680  rcp_vir[0]=253.880743  adj_vir[0]=-808.987355  
  dir_vir[1]=-41.167760  rcp_vir[1]=-31.005768  adj_vir[1]=51.509709  
  dir_vir[2]=-112.677672  rcp_vir[2]=-9.618455  adj_vir[2]=-0.853776  
  dir_vir[3]=3916.415141  rcp_vir[3]=145.367593  adj_vir[3]=-757.672646  
  dir_vir[4]=188.175858  rcp_vir[4]=-8.569129  adj_vir[4]=35.043244  
  dir_vir[5]=2607.237668  rcp_vir[5]=224.822212  adj_vir[5]=-783.025129  
 ****** COMMUNICATE at time-step 10 ********
 The adjust_dir_energy=116706.991135 
 The self_energy=-58385.939012 
[t4000a] Particle Sytem size= 2568 ..... Ewald coefficient = 0.348832
[t4000a] Box_dim[30.485000,30.485000,30.485000] .... cutoff = 9.000000 ..... tol=0.000001
[t4000a]  NOTE: ALL COORDS ARE SCALED from  -L/2 -> L/2
[t4000a]  calling setup_parallel()... 
[t4000a]  You are using Link_cell Method
[t4000a]  The UPDATE_TIME=2
[t4000a] npdim=(1,1,1) total procs=1 
[t4000a]  ****** Master at time-step 1 ********
[t4000a] ~~~~~~~~~~~~~~~~~RCP SUM wall time[secs]~~~~~~~~~~~~~~~~~~~~~
[t4000a] bspline-cofs2 =0.034700  fill_grd =0.139534, FFT-bk=0.560624  
[t4000a] scalar_sum=0.137116, FFT-fwd=0.571682 , grad_sum=0.341919
[t4000a] ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
[t4000a] 
[t4000a]  At t=1..........recip_energy=293.388129
[t4000a]  The adjust_recip_energy =57254.499121 
[t4000a] calling update_coordinates()...
[t4000a] calling collect_ene_results()....
[t4000a]  collecting virials ....
[t4000a]  ****** Master at time-step 2 ********
[t4000a] ~~~~~~~~~~~~~~~~~RCP SUM wall time[secs]~~~~~~~~~~~~~~~~~~~~~
[t4000a] bspline-cofs2 =0.028277  fill_grd =0.156811, FFT-bk=0.630327  
[t4000a] scalar_sum=0.138914, FFT-fwd=0.579551 , grad_sum=0.350051
[t4000a] ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
[t4000a] 
[t4000a]  At t=2..........recip_energy=293.388120
[t4000a]  The adjust_recip_energy =57254.499121 
[t4000a] calling update_coordinates()...
[t4000a]  ****** Master at time-step 3 ********
[t4000a] ~~~~~~~~~~~~~~~~~RCP SUM wall time[secs]~~~~~~~~~~~~~~~~~~~~~
[t4000a] bspline-cofs2 =0.039458  fill_grd =0.193834, FFT-bk=0.615961  
[t4000a] scalar_sum=0.149431, FFT-fwd=0.599532 , grad_sum=0.376222
[t4000a] ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
[t4000a] 
[t4000a]  At t=3..........recip_energy=293.388111
[t4000a]  The adjust_recip_energy =57254.499121 
[t4000a] calling update_coordinates()...
[t4000a] calling collect_ene_results()....
[t4000a]  collecting virials ....
[t4000a]  ****** Master at time-step 4 ********
[t4000a] ~~~~~~~~~~~~~~~~~RCP SUM wall time[secs]~~~~~~~~~~~~~~~~~~~~~
[t4000a] bspline-cofs2 =0.027151  fill_grd =0.156925, FFT-bk=0.582031  
[t4000a] scalar_sum=0.162358, FFT-fwd=0.828130 , grad_sum=0.373569
[t4000a] ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
[t4000a] 
[t4000a]  At t=4..........recip_energy=293.388101
[t4000a]  The adjust_recip_energy =57254.499121 
[t4000a] calling update_coordinates()...
[t4000a]  ****** Master at time-step 5 ********
[t4000a] ~~~~~~~~~~~~~~~~~RCP SUM wall time[secs]~~~~~~~~~~~~~~~~~~~~~
[t4000a] bspline-cofs2 =0.027089  fill_grd =0.134221, FFT-bk=0.568750  
[t4000a] scalar_sum=0.140017, FFT-fwd=0.565328 , grad_sum=0.345696
[t4000a] ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
[t4000a] 
[t4000a]  At t=5..........recip_energy=293.388091
[t4000a]  The adjust_recip_energy =57254.499121 
[t4000a] calling update_coordinates()...
[t4000a] calling collect_ene_results()....
[t4000a]  collecting virials ....
[t4000a]  ****** Master at time-step 6 ********
[t4000a] ~~~~~~~~~~~~~~~~~RCP SUM wall time[secs]~~~~~~~~~~~~~~~~~~~~~
[t4000a] bspline-cofs2 =0.027852  fill_grd =0.156788, FFT-bk=0.604017  
[t4000a] scalar_sum=0.141148, FFT-fwd=0.707952 , grad_sum=0.346715
[t4000a] ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
[t4000a] 
[t4000a]  At t=6..........recip_energy=293.388081
[t4000a]  The adjust_recip_energy =57212.324340 
[t4000a] calling update_coordinates()...
[t4000a]  ****** Master at time-step 7 ********
[t4000a] ~~~~~~~~~~~~~~~~~RCP SUM wall time[secs]~~~~~~~~~~~~~~~~~~~~~
[t4000a] bspline-cofs2 =0.028910  fill_grd =0.137646, FFT-bk=0.568316  
[t4000a] scalar_sum=0.137586, FFT-fwd=0.572410 , grad_sum=0.343871
[t4000a] ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
[t4000a] 
[t4000a]  At t=7..........recip_energy=293.388071
[t4000a]  The adjust_recip_energy =57212.324340 
[t4000a] calling update_coordinates()...
[t4000a] calling collect_ene_results()....
[t4000a]  collecting virials ....
[t4000a]  ****** Master at time-step 8 ********
[t4000a] ~~~~~~~~~~~~~~~~~RCP SUM wall time[secs]~~~~~~~~~~~~~~~~~~~~~
[t4000a] bspline-cofs2 =0.027888  fill_grd =0.157398, FFT-bk=0.572175  
[t4000a] scalar_sum=0.134749, FFT-fwd=0.563521 , grad_sum=0.345019
[t4000a] ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
[t4000a] 
[t4000a]  At t=8..........recip_energy=293.388060
[t4000a]  The adjust_recip_energy =57212.324340 
[t4000a] calling update_coordinates()...
[t4000a]  ****** Master at time-step 9 ********
[t4000a] ~~~~~~~~~~~~~~~~~RCP SUM wall time[secs]~~~~~~~~~~~~~~~~~~~~~
[t4000a] bspline-cofs2 =0.027985  fill_grd =0.138707, FFT-bk=0.579109  
[t4000a] scalar_sum=0.138102, FFT-fwd=0.561620 , grad_sum=0.348917
[t4000a] ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
[t4000a] 
[t4000a]  At t=9..........recip_energy=293.388048
[t4000a]  The adjust_recip_energy =57212.324340 
[t4000a] calling update_coordinates()...
[t4000a] calling collect_ene_results()....
[t4000a]  collecting virials ....
[t4000a]  ****** Master at time-step 10 ********
[t4000a] ~~~~~~~~~~~~~~~~~RCP SUM wall time[secs]~~~~~~~~~~~~~~~~~~~~~
[t4000a] bspline-cofs2 =0.027546  fill_grd =0.164285, FFT-bk=0.584509  
[t4000a] scalar_sum=0.140084, FFT-fwd=0.593463 , grad_sum=0.378010
[t4000a] ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
[t4000a] 
[t4000a]  At t=10..........recip_energy=293.388037
[t4000a]  The adjust_recip_energy =57212.324340 
[t4000a] calling update_coordinates()...
[t4000a] calling collect_ene_results()....
[t4000a]  collecting virials ....
[t4000a] ============================================================
[t4000a] ====== Timings break down of the last time step ============
[t4000a] ============================================================
[t4000a] ====== dpme_setup= 0.240122 [sec] 
[t4000a] ====== dpme_eval_recip=1.895030 [sec]
[t4000a] ====== adjust_recip=0.013627  
[t4000a] ====== snd_XYZ=0.007912   rcv_dir=1.859520   virial=0.050761   
[t4000a] ============================================================
[t4000a] *********  Results at last time step **********
calling collect_ene_results()....
 collecting virials ....
  dir_vir[0]=2988.622680  rcp_vir[0]=253.880438  adj_vir[0]=-808.987355  
  dir_vir[1]=-41.167760  rcp_vir[1]=-31.005698  adj_vir[1]=51.509709  
  dir_vir[2]=-112.677672  rcp_vir[2]=-9.618572  adj_vir[2]=-0.853776  
  dir_vir[3]=3916.415141  rcp_vir[3]=145.367758  adj_vir[3]=-757.672646  
  dir_vir[4]=188.175858  rcp_vir[4]=-8.569145  adj_vir[4]=35.043244  
  dir_vir[5]=2607.237668  rcp_vir[5]=224.821825  adj_vir[5]=-783.025129  
============================================================
====== Timings break down of the last time step ============
============================================================
====== dpme_setup= 0.130350 [sec] 
====== exchange/communicate 0.000030 [sec]
====== border= 0.000019      build_LC=7.623179  
====== adjust_dir=0.091569   self=0.000944   virial=0.029821   
====== snd_dir=0.054463   rcv_XYZ=0.854556      
============================================================
*********  Results at last time step **********
* Total Adj_direct_energy =          -6953.649292
* Total Recip_energy =                 293.388037
* Total Adjust_energy =                57212.324340
* Total Self_energy =                -58385.939012 
* TOTAL ENE =                       -7833.875928
***********************************************
Total Wall/User  time = 73.235364 / 61.369999 [secs]
Total DIR_SUM walltime on 1 PE=23.189809 [sec]
Total RCP_SUM walltime on 1 PE=0.000000 [sec]
[t4000a] * Total Adj_direct_energy =          0.000000
[t4000a] * Total Recip_energy =                 293.388037
[t4000a] * Total Adjust_energy =                57212.324340
[t4000a] * Total Self_energy =                0.000000 
[t4000a] * TOTAL ENE =                       57505.712377
[t4000a] ***********************************************
[t4000a] Total Wall/User  time = 72.926144 / 18.170000 [secs]
[t4000a] Total DIR_SUM walltime on 1 PE=0.000000 [sec]
[t4000a] Total RCP_SUM walltime on 1 PE=18.899920 [sec]
[t4000a] EOF





***************************************************************************
***************************************************************************
***************************************************************************
	Example 3 ( TIMEME and VIRIAL are turned on, VERBOSE is OFF )
Run 1 timestep on 3 workers  with this FFT grid 32, 34, 36 with PE grid 3x1x1	
***************************************************************************
***************************************************************************
***************************************************************************

 dpme2_test -c9 -t1e-6 -o5 -nx32 -ny34 -nz36 -m1 -s3 -x3 -y1 -z1 
pvm_catchout is on
 * NODE 0 :  instant is 262155 
 /home/scicomp0/ayt/pvm3/bin/SUN4SOL2/PPME/DPME2/COW_Code/dpme2_test 
[t4000c] BEGIN
[t4000d] BEGIN
[t4000e] BEGIN
[t4000c] pvm_catchout is on
[t4000c]  * NODE 1 :  instant is 262156 
[t4000c]  /home/scicomp0/ayt/pvm3/bin/SUN4SOL2/PPME/DPME2/COW_Code/dpme2_test 
[t4000d] pvm_catchout is on
[t4000d]  * NODE 2 :  instant is 262157 
[t4000d]  /home/scicomp0/ayt/pvm3/bin/SUN4SOL2/PPME/DPME2/COW_Code/dpme2_test 
[t4000e] pvm_catchout is on
[t4000e]  * NODE 3 :  instant is 262158 
[t4000e]  /home/scicomp0/ayt/pvm3/bin/SUN4SOL2/PPME/DPME2/COW_Code/dpme2_test 
Particle Sytem size= 2568 ..... Ewald coefficient = 0.348832
Box_dim[30.485000,30.485000,30.485000] .... cutoff = 9.000000 ..... tol=0.000001
 NOTE: ALL COORDS ARE SCALED from  -L/2 -> L/2
 calling setup_parallel()... 
 You are using Link_cell Method
 The UPDATE_TIME=2
npdim=(3,1,1) total procs=3 
setupatom:borders -15.242500 -5.080833 -15.242500 15.242500 -15.242500 15.242500 
PE 0 Num of particle I own=848 
 ****** RE-Nieghboring at time-step 1  ******
 calling exchange()... 
 calling borders()... 
 calling build_LC()... 
 The adjust_dir_energy=38366.764266 
 The self_energy=-19155.044244 
calling collect_ene_results()....
 collecting virials ....
  dir_vir[0]=2988.622680  rcp_vir[0]=253.890965  adj_vir[0]=-808.905497  
  dir_vir[1]=-41.167760  rcp_vir[1]=-31.027004  adj_vir[1]=52.111046  
  dir_vir[2]=-112.677672  rcp_vir[2]=-9.640667  adj_vir[2]=-1.007025  
  dir_vir[3]=3916.415141  rcp_vir[3]=145.222394  adj_vir[3]=-753.272969  
  dir_vir[4]=188.175858  rcp_vir[4]=-8.592301  adj_vir[4]=34.191126  
  dir_vir[5]=2607.237668  rcp_vir[5]=224.550604  adj_vir[5]=-782.735021  
============================================================
====== Timings break down of the last time step ============
============================================================
====== dpme_setup= 0.254166 [sec] 
====== exchange/communicate 0.352591 [sec]
====== border= 0.244576      build_LC=7.991575  
====== adjust_dir=0.166867   self=0.000234   virial=0.026983   
====== snd_dir=0.098399   rcv_XYZ=0.950907      
============================================================
*********  Results at last time step **********
* Total Adj_direct_energy =          -6953.649292
* Total Recip_energy =                 293.339629
* Total Adjust_energy =                57254.499121
* Total Self_energy =                -58385.939012 
* TOTAL ENE =                       -7791.749555
***********************************************
Total Wall/User  time = 11.836858 / 5.440000 [secs]
Total DIR_SUM walltime on 1 PE=1.451324 [sec]
Total RCP_SUM walltime on 1 PE=0.000000 [sec]
[t4000e] Particle Sytem size= 2568 ..... Ewald coefficient = 0.348832
[t4000e] Box_dim[30.485000,30.485000,30.485000] .... cutoff = 9.000000 ..... tol=0.000001
[t4000e]  NOTE: ALL COORDS ARE SCALED from  -L/2 -> L/2
[t4000e]  calling setup_parallel()... 
[t4000e]  You are using Link_cell Method
[t4000e]  The UPDATE_TIME=2
[t4000e] npdim=(3,1,1) total procs=3 
[t4000e]  ****** Master at time-step 1 ********
[t4000e] ~~~~~~~~~~~~~~~~~RCP SUM wall time[secs]~~~~~~~~~~~~~~~~~~~~~
[t4000e] bspline-cofs2 =0.037848  fill_grd =0.203723, FFT-bk=2.855072  
[t4000e] scalar_sum=0.566869, FFT-fwd=2.785881 , grad_sum=1.011075
[t4000e] ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
[t4000e] 
[t4000e]  At t=1..........recip_energy=293.339629
[t4000e]  The adjust_recip_energy =57254.499121 
[t4000e] calling update_coordinates()...
[t4000e] calling collect_ene_results()....
[t4000e]  collecting virials ....
[t4000e] ============================================================
[t4000e] ====== Timings break down of the last time step ============
[t4000e] ============================================================
[t4000e] ====== dpme_setup= 0.213998 [sec] 
[t4000e] ====== dpme_eval_recip=7.521863 [sec]
[t4000e] ====== adjust_recip=0.019061  
[t4000e] ====== snd_XYZ=0.013342   rcv_dir=4.046830   virial=0.028044   
[t4000e] ============================================================
[t4000e] *********  Results at last time step **********
[t4000e] * Total Adj_direct_energy =          0.000000
[t4000e] * Total Recip_energy =                 293.339629
[t4000e] * Total Adjust_energy =                57254.499121
[t4000e] * Total Self_energy =                0.000000 
[t4000e] * TOTAL ENE =                       57547.838750
[t4000e] ***********************************************
[t4000e] Total Wall/User  time = 11.848775 / 3.180000 [secs]
[t4000e] Total DIR_SUM walltime on 1 PE=0.000000 [sec]
[t4000e] Total RCP_SUM walltime on 1 PE=7.521863 [sec]
[t4000e] EOF
[t4000c] Particle Sytem size= 2568 ..... Ewald coefficient = 0.348832
[t4000c] Box_dim[30.485000,30.485000,30.485000] .... cutoff = 9.000000 ..... tol=0.000001
[t4000c]  NOTE: ALL COORDS ARE SCALED from  -L/2 -> L/2
[t4000c]  calling setup_parallel()... 
[t4000c]  You are using Link_cell Method
[t4000c]  The UPDATE_TIME=2
[t4000c] npdim=(3,1,1) total procs=3 
[t4000c] setupatom:borders -5.080833 5.080833 -15.242500 15.242500 -15.242500 15.242500 
[t4000c] PE 1 Num of particle I own=889 
[t4000c]  ****** RE-Nieghboring at time-step 1  ******
[t4000c]  calling exchange()... 
[t4000c]  calling borders()... 
[t4000c]  calling build_LC()... 
[t4000c]  The adjust_dir_energy=40477.914124 
[t4000c]  The self_energy=-20269.106164 
[t4000c] calling collect_ene_results()....
[t4000c]  collecting virials ....
[t4000c] ============================================================
[t4000c] ====== Timings break down of the last time step ============
[t4000c] ============================================================
[t4000c] ====== dpme_setup= 0.478073 [sec] 
[t4000c] ====== exchange/communicate 0.340151 [sec]
[t4000c] ====== border= 0.220794      build_LC=9.173535  
[t4000c] ====== adjust_dir=0.038199   self=0.000233   virial=0.000179   
[t4000c] ====== snd_dir=0.053458   rcv_XYZ=0.016270      
[t4000c] ============================================================
[t4000c] *********  Results at last time step **********
[t4000c] * Total Adj_direct_energy =          -2574.291800
[t4000c] * Total Recip_energy =                 0.000000
[t4000c] * Total Adjust_energy =                0.000000
[t4000c] * Total Self_energy =                -20269.106164 
[t4000c] * TOTAL ENE =                       -22843.397964
[t4000c] ***********************************************
[t4000c] Total Wall/User  time = 11.814550 / 5.550000 [secs]
[t4000c] Total DIR_SUM walltime on 1 PE=1.421617 [sec]
[t4000c] Total RCP_SUM walltime on 1 PE=0.000000 [sec]
[t4000d] Particle Sytem size= 2568 ..... Ewald coefficient = 0.348832
[t4000d] Box_dim[30.485000,30.485000,30.485000] .... cutoff = 9.000000 ..... tol=0.000001
[t4000d]  NOTE: ALL COORDS ARE SCALED from  -L/2 -> L/2
[t4000d]  calling setup_parallel()... 
[t4000d]  You are using Link_cell Method
[t4000d]  The UPDATE_TIME=2
[t4000d] npdim=(3,1,1) total procs=3 
[t4000d] setupatom:borders 5.080833 15.242500 -15.242500 15.242500 -15.242500 15.242500 
[t4000d] PE 2 Num of particle I own=831 
[t4000d]  ****** RE-Nieghboring at time-step 1  ******
[t4000d]  calling exchange()... 
[t4000d]  calling borders()... 
[t4000d]  calling build_LC()... 
[t4000d]  The adjust_dir_energy=37862.312745 
[t4000d]  The self_energy=-18961.788604 
[t4000d] calling collect_ene_results()....
[t4000d]  collecting virials ....
[t4000d] ============================================================
[t4000d] ====== Timings break down of the last time step ============
[t4000d] ============================================================
[t4000d] ====== dpme_setup= 0.311406 [sec] 
[t4000d] ====== exchange/communicate 0.356977 [sec]
[t4000d] ====== border= 0.233661      build_LC=8.641814  
[t4000d] ====== adjust_dir=0.034763   self=0.000202   virial=0.000185   
[t4000d] ====== snd_dir=0.049057   rcv_XYZ=0.770826      
[t4000d] ============================================================
[t4000d] *********  Results at last time step **********
[t4000d] * Total Adj_direct_energy =          -2198.662393
[t4000d] * Total Recip_energy =                 0.000000
[t4000d] * Total Adjust_energy =                0.000000
[t4000d] * Total Self_energy =                -18961.788604 
[t4000d] * TOTAL ENE =                       -21160.450998
[t4000d] ***********************************************
[t4000d] Total Wall/User  time = 11.816775 / 5.270000 [secs]
[t4000d] Total DIR_SUM walltime on 1 PE=1.192646 [sec]
[t4000d] Total RCP_SUM walltime on 1 PE=0.000000 [sec]
[t4000c] EOF
[t4000d] EOF



***************************************************************************
***************************************************************************
***************************************************************************
    Example 4 ( VERBOSE , TIMEME and VIRIAL are turned on )
 Run 1 timestep on a total of 7(6 workers) PE's configured as a 3x2x1 grid.		
***************************************************************************
***************************************************************************
***************************************************************************

 dpme2_test -c9 -t1e-6 -o5 -n32 -m1 -s6 -x3 -y2 -z1

 * NODE 0 :  instant is 262159 
 /home/scicomp0/ayt/pvm3/bin/SUN4SOL2/PPME/DPME2/COW_Code/dpme2_test 
Particle Sytem size= 2568 ..... Ewald coefficient = 0.348832
Box_dim[30.485000,30.485000,30.485000] .... cutoff = 9.000000 ..... tol=0.000001
 NOTE: ALL COORDS ARE SCALED from  -L/2 -> L/2
 calling setup_parallel()... 
 You are using Link_cell Method
 The UPDATE_TIME=2
npdim=(3,2,1) total procs=6 
setupatom:borders -15.242500 -5.080833 -15.242500 0.000000 -15.242500 15.242500 
PE 0 Num of particle I own=436 
 ****** RE-Nieghboring at time-step 1  ******
 calling exchange()... 
 calling borders()... 
 calling build_LC()... 
 The adjust_dir_energy=19752.320034 
 The self_energy=-9867.405581 
calling collect_ene_results()....
 collecting virials ....
  dir_vir[0]=2988.622680  rcp_vir[0]=253.883330  adj_vir[0]=-808.905497  
  dir_vir[1]=-41.167760  rcp_vir[1]=-31.006301  adj_vir[1]=52.111046  
  dir_vir[2]=-112.677672  rcp_vir[2]=-9.617571  adj_vir[2]=-1.007025  
  dir_vir[3]=3916.415141  rcp_vir[3]=145.366274  adj_vir[3]=-753.272969  
  dir_vir[4]=188.175858  rcp_vir[4]=-8.569027  adj_vir[4]=34.191126  
  dir_vir[5]=2607.237668  rcp_vir[5]=224.825170  adj_vir[5]=-782.735021  
============================================================
====== Timings break down of the last time step ============
============================================================
====== dpme_setup= 0.266917 [sec] 
====== exchange/communicate 0.075896 [sec]
====== border= 0.255832      build_LC=7.572252  
====== adjust_dir=0.019002   self=0.000178   virial=0.000493   
====== snd_dir=0.472764   rcv_XYZ=0.517246      
============================================================
*********  Results at last time step **********
* Total Adj_direct_energy =          -6953.649292
* Total Recip_energy =                 293.388129
* Total Adjust_energy =                57254.499121
* Total Self_energy =                -58385.939012 
* TOTAL ENE =                       -7791.701055
***********************************************
Total Wall/User  time = 11.303539 / 3.070000 [secs]
Total DIR_SUM walltime on 1 PE=1.510522 [sec]
Total RCP_SUM walltime on 1 PE=0.000000 [sec]

(The output of the PE doing recip-sum is not printed)

------------------------------END--------------------------------------@


1.3
log
@Adding new DPME library.
@
text
@@


1.2
log
@Remove old DPME code to make room for new DPME library!
@
text
@d7 5
a11 1
Note also that VERBOSE option in the Makefile add a lot of I/O  overhead.
d16 1
a16 1
 			Run 1 timestep	
d21 1
a21 1
dpme2_test -c9 -t1e-6 -o5 -n32 -m1 -s0
d23 6
a28 1
 * NODE 0 :  instant is 1835112 
d31 1
d34 1
a34 1
 The UPDATE_TIME=2
d37 1
a37 2
 NOTE: ALL COORDS ARE SCALED from  -L/2 -> L/2
Num of particle I own=2568 
d41 2
a42 10
 calling neighbors1()... 

At t=1..........direct_energy2= -123660.640427 
~~~~~~~~~~~~~~~~~RCP SUM wall time[secs]~~~~~~~~~~~~~~~~~~~~~
rcv bcast =0.000002, bspline-cofs2 =0.036950 
fill_grd =0.192783, FFT-bk=0.265496  
scalar_sum=0.167512, FFT-fwd=0.287028 , grad_sum=0.230740
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

 At t=1..........recip_energy=293.388129
a43 1
 The adjust_recip_energy =57254.499121 
d45 1
d53 9
a61 1
calling update_coordinates()...
d63 5
a67 4
* Adjusted_direct_energy =       -6953.649292
* Recip_energy =                 293.388129
* Adjust_energy =                57254.499121
* Self_energy =                  -58385.939012 
d69 40
a108 9
Wall time in communicate or exchange= 0.000320 
Wall time in borders = 0.000384 
Wall time in build_verlet/lc = 11.702840 
Wall time in adj/slf/vir = 0.204473 
+++++++++++++++++++++++++++++++++++++++++++++++++++
Total Wall/User  time = 18.384428 / 17.290001 [secs]
DIR_SUM total time on 1 PE=5.096274 [sec]
RCP_SUM total time on 1 PE=1.226582 [sec]

d121 8
a128 3
dpme2_test -c9 -t1e-6 -o5 -n32 -m10 -s0

 * NODE 0 :  instant is 1835113 
d131 1
d137 1
a137 2
 NOTE: ALL COORDS ARE SCALED from  -L/2 -> L/2
Num of particle I own=2568 
d141 1
a141 10
 calling neighbors1()... 

At t=1..........direct_energy2= -123660.640427 
~~~~~~~~~~~~~~~~~RCP SUM wall time[secs]~~~~~~~~~~~~~~~~~~~~~
rcv bcast =0.000002, bspline-cofs2 =0.037288 
fill_grd =0.176443, FFT-bk=0.264588  
scalar_sum=0.144008, FFT-fwd=0.255747 , grad_sum=0.221864
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

 At t=1..........recip_energy=293.388129
a142 1
 The adjust_recip_energy =57254.499121 
d144 1
a151 1
calling update_coordinates()...
a152 9

At t=2..........direct_energy2= -123660.640427 
~~~~~~~~~~~~~~~~~RCP SUM wall time[secs]~~~~~~~~~~~~~~~~~~~~~
rcv bcast =0.000002, bspline-cofs2 =0.030250 
fill_grd =0.171048, FFT-bk=0.261222  
scalar_sum=0.142760, FFT-fwd=0.264966 , grad_sum=0.221631
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

 At t=2..........recip_energy=293.388120
a153 1
 The adjust_recip_energy =57254.499121 
a154 8
 collecting virials ....
  dir_vir[0]=2988.622680  rcp_vir[0]=253.882992  adj_vir[0]=-808.905497  
  dir_vir[1]=-41.167760  rcp_vir[1]=-31.006238  adj_vir[1]=52.111046  
  dir_vir[2]=-112.677672  rcp_vir[2]=-9.617677  adj_vir[2]=-1.007025  
  dir_vir[3]=3916.415141  rcp_vir[3]=145.366438  adj_vir[3]=-753.272969  
  dir_vir[4]=188.175858  rcp_vir[4]=-8.569038  adj_vir[4]=34.191126  
  dir_vir[5]=2607.237668  rcp_vir[5]=224.824814  adj_vir[5]=-782.735021  
calling update_coordinates()...
d158 1
a158 10
 calling neighbors1()... 

At t=3..........direct_energy2= -123660.640427 
~~~~~~~~~~~~~~~~~RCP SUM wall time[secs]~~~~~~~~~~~~~~~~~~~~~
rcv bcast =0.000002, bspline-cofs2 =0.029926 
fill_grd =0.167477, FFT-bk=0.261922  
scalar_sum=0.162249, FFT-fwd=0.268562 , grad_sum=0.246058
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

 At t=3..........recip_energy=293.388111
a159 1
 The adjust_recip_energy =57254.499121 
d161 1
a168 1
calling update_coordinates()...
a169 9

At t=4..........direct_energy2= -123660.640427 
~~~~~~~~~~~~~~~~~RCP SUM wall time[secs]~~~~~~~~~~~~~~~~~~~~~
rcv bcast =0.000002, bspline-cofs2 =0.029777 
fill_grd =0.187558, FFT-bk=0.263626  
scalar_sum=0.142503, FFT-fwd=0.253256 , grad_sum=0.223465
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

 At t=4..........recip_energy=293.388101
a170 1
 The adjust_recip_energy =57254.499121 
a171 8
 collecting virials ....
  dir_vir[0]=2988.622680  rcp_vir[0]=253.882329  adj_vir[0]=-808.905497  
  dir_vir[1]=-41.167760  rcp_vir[1]=-31.006108  adj_vir[1]=52.111046  
  dir_vir[2]=-112.677672  rcp_vir[2]=-9.617892  adj_vir[2]=-1.007025  
  dir_vir[3]=3916.415141  rcp_vir[3]=145.366767  adj_vir[3]=-753.272969  
  dir_vir[4]=188.175858  rcp_vir[4]=-8.569062  adj_vir[4]=34.191126  
  dir_vir[5]=2607.237668  rcp_vir[5]=224.824090  adj_vir[5]=-782.735021  
calling update_coordinates()...
d175 1
a175 10
 calling neighbors1()... 

At t=5..........direct_energy2= -123660.640427 
~~~~~~~~~~~~~~~~~RCP SUM wall time[secs]~~~~~~~~~~~~~~~~~~~~~
rcv bcast =0.000002, bspline-cofs2 =0.029563 
fill_grd =0.172358, FFT-bk=0.256163  
scalar_sum=0.155756, FFT-fwd=0.266416 , grad_sum=0.220990
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

 At t=5..........recip_energy=293.388091
a176 1
 The adjust_recip_energy =57254.499121 
d178 1
a185 3
calling update_coordinates()...
CORRECTING atom-z1 2504.000000 out of box 
CORRECTING atom-z1 1625.000000 out of box 
a186 9

At t=6..........direct_energy2= -123660.640427 
~~~~~~~~~~~~~~~~~RCP SUM wall time[secs]~~~~~~~~~~~~~~~~~~~~~
rcv bcast =0.000002, bspline-cofs2 =0.031970 
fill_grd =0.167272, FFT-bk=0.260652  
scalar_sum=0.143993, FFT-fwd=0.285728 , grad_sum=0.227787
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

 At t=6..........recip_energy=293.388081
a187 1
 The adjust_recip_energy =57212.324340 
a188 8
 collecting virials ....
  dir_vir[0]=2988.622680  rcp_vir[0]=253.881682  adj_vir[0]=-808.987355  
  dir_vir[1]=-41.167760  rcp_vir[1]=-31.005975  adj_vir[1]=51.509709  
  dir_vir[2]=-112.677672  rcp_vir[2]=-9.618113  adj_vir[2]=-0.853776  
  dir_vir[3]=3916.415141  rcp_vir[3]=145.367097  adj_vir[3]=-757.672646  
  dir_vir[4]=188.175858  rcp_vir[4]=-8.569087  adj_vir[4]=35.043244  
  dir_vir[5]=2607.237668  rcp_vir[5]=224.823350  adj_vir[5]=-783.025129  
calling update_coordinates()...
d192 1
a192 10
 calling neighbors1()... 

At t=7..........direct_energy2= -123660.640427 
~~~~~~~~~~~~~~~~~RCP SUM wall time[secs]~~~~~~~~~~~~~~~~~~~~~
rcv bcast =0.000002, bspline-cofs2 =0.029690 
fill_grd =0.167542, FFT-bk=0.261268  
scalar_sum=0.147623, FFT-fwd=0.267051 , grad_sum=0.240273
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

 At t=7..........recip_energy=293.388071
a193 1
 The adjust_recip_energy =57212.324340 
d195 1
a202 1
calling update_coordinates()...
a203 9

At t=8..........direct_energy2= -123660.640427 
~~~~~~~~~~~~~~~~~RCP SUM wall time[secs]~~~~~~~~~~~~~~~~~~~~~
rcv bcast =0.000002, bspline-cofs2 =0.029839 
fill_grd =0.167729, FFT-bk=0.271107  
scalar_sum=0.143442, FFT-fwd=0.263386 , grad_sum=0.230760
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

 At t=8..........recip_energy=293.388060
a204 1
 The adjust_recip_energy =57212.324340 
a205 8
 collecting virials ....
  dir_vir[0]=2988.622680  rcp_vir[0]=253.881052  adj_vir[0]=-808.987355  
  dir_vir[1]=-41.167760  rcp_vir[1]=-31.005838  adj_vir[1]=51.509709  
  dir_vir[2]=-112.677672  rcp_vir[2]=-9.618340  adj_vir[2]=-0.853776  
  dir_vir[3]=3916.415141  rcp_vir[3]=145.367427  adj_vir[3]=-757.672646  
  dir_vir[4]=188.175858  rcp_vir[4]=-8.569115  adj_vir[4]=35.043244  
  dir_vir[5]=2607.237668  rcp_vir[5]=224.822596  adj_vir[5]=-783.025129  
calling update_coordinates()...
d209 1
a209 10
 calling neighbors1()... 

At t=9..........direct_energy2= -123660.640427 
~~~~~~~~~~~~~~~~~RCP SUM wall time[secs]~~~~~~~~~~~~~~~~~~~~~
rcv bcast =0.000002, bspline-cofs2 =0.029729 
fill_grd =0.167342, FFT-bk=0.270204  
scalar_sum=0.143931, FFT-fwd=0.265626 , grad_sum=0.221777
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

 At t=9..........recip_energy=293.388048
a210 1
 The adjust_recip_energy =57212.324340 
d212 1
a219 1
calling update_coordinates()...
a220 9

At t=10..........direct_energy2= -123660.640427 
~~~~~~~~~~~~~~~~~RCP SUM wall time[secs]~~~~~~~~~~~~~~~~~~~~~
rcv bcast =0.000002, bspline-cofs2 =0.029332 
fill_grd =0.166569, FFT-bk=0.257602  
scalar_sum=0.142647, FFT-fwd=0.262013 , grad_sum=0.220927
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

 At t=10..........recip_energy=293.388037
a221 1
 The adjust_recip_energy =57212.324340 
d223 119
d349 9
a357 1
calling update_coordinates()...
d359 5
a363 4
* Adjusted_direct_energy =       -6953.649292
* Recip_energy =                 293.388037
* Adjust_energy =                57212.324340
* Self_energy =                  -58385.939012 
d365 13
a377 12
Wall time in communicate or exchange= 0.000017 
Wall time in borders = 0.000017 
Wall time in build_verlet/lc = 11.253202 
Wall time in adj/slf/vir = 0.187329 
+++++++++++++++++++++++++++++++++++++++++++++++++++
Total Wall/User  time = 117.290162 / 115.290001 [secs]
DIR_SUM total time on 1 PE=47.760675 [sec]
RCP_SUM total time on 1 PE=11.319030 [sec]




d387 1
a387 1
  Run 1 timestep on 3 PE's with this FFT grid 32, 34, 36 with PE grid 3x1x1	
d392 33
a424 5
 dpme2_test -c9 -t1e-6 -o5 -nx32 -ny34 -nz36 -m1 -s2 -x3 -y1 -z1 

 /home/scicomp0/ayt/pvm3/bin/SUN4SOL2/PPME/LJS/dpme2_test  

****** RE-Nieghboring at time-step 1  ******
d431 9
d441 1
a441 1
* Partial Adj_direct_energy =          -6953.649292
d444 2
a445 1
* Partial Self_energy =                -58385.939012 
d447 114
a560 7
Total Wall/User  time = 38.192026 / 9.320000 [secs]
Total DIR_SUM walltime on 1 PE=23.677635 [sec]
Total RCP_SUM walltime on 1 PE=1.650648 [sec]




d567 2
a568 2
	Example 4 ( VERBOSE , TIMEME and VIRIAL are turned on )
	Run 1 timestep on a total of 6 PE's configured as a 3x2x1 grid.		
d573 1
a573 1
 dpme2_test -c9 -t1e-6 -o5 -n32 -m1 -s5 -x3 -y2 -z1
d575 2
a576 2
 * NODE 0 :  instant is 262154 
 /home/scicomp0/ayt/pvm3/bin/SUN4SOL2/PPME/LJS/dpme2_test 
d579 1
d585 1
a585 2
 NOTE: ALL COORDS ARE SCALED from  -L/2 -> L/2
Num of particle I own=436 
d589 4
a592 13
 calling neighbors1()... 

At t=1..........direct_energy2= -123660.640427 
~~~~~~~~~~~~~~~~~RCP SUM wall time[secs]~~~~~~~~~~~~~~~~~~~~~
rcv bcast =0.001026, bspline-cofs2 =0.039768 
fill_grd =0.494898, FFT-bk=0.450190  
scalar_sum=0.202923, FFT-fwd=0.370027 , grad_sum=0.041108
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

 At t=1..........recip_energy=293.388129
 The adjust_dir_energy=116706.991135 
 The adjust_recip_energy =57254.499121 
 The self_energy=-58385.939012 
d600 9
a608 1
calling update_coordinates()...
d614 1
d616 7
a622 9
===================Last step breakdown timings=======================
Wall time in communicate or exchange= 0.044888 
Wall time in borders = 0.286196 
Wall time in build_verlet/lc = 11.327719 
Wall time in adj/slf/vir = 0.141209 
+++++++++++++++++++++++++++++++++++++++++++++++++++
Total Wall/User  time = 19.944231 / 5.650000 [secs]
Total DIR_SUM walltime on 1 PE=5.055576 [sec]
Total RCP_SUM walltime on 1 PE=2.272373 [sec]
@


1.1
log
@New DPME2 directory.
@
text
@@
