ATC version 2.0, date: Aug22

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10655 f3b2605a-c512-4ea7-a41b-209d697bcdaa

examples/USER/atc/cauchy_born/cb_biaxial.screen

@@ -74,7 +74,7 @@ Memory usage per processor = 23.7277 Mbytes
 Step step Pxx Pyy Pzz Pxy Pxz Pyz gamma1 PotEng dv 
        0            0 -4.8909909e-07 -4.8909886e-07 -4.8910238e-07 3.8880943e-13 -1.7762988e-12 -1.6027127e-12            0   -871.99483            1 
        1            0 -4.8909976e-07 -4.8909976e-07 -4.8910453e-07 5.2088849e-13 -1.9469417e-12 -1.714206e-12            0   -871.99483            1 
-Loop time of 0.00473368 on 4 procs for 1 steps with 432 atoms
+Loop time of 0.00490421 on 4 procs for 1 steps with 432 atoms
 
 Minimization stats:
   Stopping criterion = energy tolerance
@@ -85,11 +85,11 @@ Minimization stats:
   Final line search alpha, max atom move = 1 1.59178e-14
   Iterations, force evaluations = 1 2
 
-Pair  time (%) = 0.00394475 (83.3338)
+Pair  time (%) = 0.00399274 (81.4145)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000563622 (11.9066)
+Comm  time (%) = 0.000629365 (12.8332)
 Outpt time (%) = 0 (0)
-Other time (%) = 0.000225306 (4.75963)
+Other time (%) = 0.000282109 (5.75238)
 
 Nlocal:    108 ave 108 max 108 min
 Histogram: 4 0 0 0 0 0 0 0 0 0
@@ -111,13 +111,13 @@ Memory usage per processor = 23.0409 Mbytes
 Step step Pxx Pyy Pzz Pxy Pxz Pyz gamma1 PotEng dv 
        1            0 -4.8909914e-07 -4.8909896e-07 -4.8910453e-07 -2.1357027e-14 -1.8692798e-12 -1.5977131e-12            0   -871.99483            1 
        2            0 -4.8909914e-07 -4.8909896e-07 -4.8910453e-07 -2.1357027e-14 -1.8692798e-12 -1.5977131e-12            0   -871.99483            1 
-Loop time of 0.104706 on 4 procs for 1 steps with 432 atoms
+Loop time of 0.104402 on 4 procs for 1 steps with 432 atoms
 
-Pair  time (%) = 0.00135338 (1.29255)
+Pair  time (%) = 0.00135773 (1.30048)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000187695 (0.179258)
+Comm  time (%) = 0.000249743 (0.239213)
-Outpt time (%) = 0.00127697 (1.21957)
+Outpt time (%) = 0.000364661 (0.349285)
-Other time (%) = 0.101888 (97.3086)
+Other time (%) = 0.10243 (98.111)
 
 Nlocal:    108 ave 108 max 108 min
 Histogram: 4 0 0 0 0 0 0 0 0 0
@@ -158,7 +158,7 @@ Memory usage per processor = 23.7277 Mbytes
 Step step Pxx Pyy Pzz Pxy Pxz Pyz gamma1 PotEng dv 
        2            1   -91.357902    91.748981    5.9495117 4.4461448e-13 -1.151199e-12 -1.6213907e-12        0.005    -871.8904            1 
        4            1   -91.357902    91.748981    5.9495117 1.1843442e-13 -1.1753736e-12 2.0631862e-13        0.005    -871.8904            1 
-Loop time of 0.00777125 on 4 procs for 2 steps with 432 atoms
+Loop time of 0.0464972 on 4 procs for 2 steps with 432 atoms
 
 Minimization stats:
   Stopping criterion = energy tolerance
@@ -169,11 +169,11 @@ Minimization stats:
   Final line search alpha, max atom move = 1 1.97412e-14
   Iterations, force evaluations = 2 4
 
-Pair  time (%) = 0.00634211 (81.6099)
+Pair  time (%) = 0.00899786 (19.3514)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000929594 (11.962)
+Comm  time (%) = 0.0220718 (47.4691)
 Outpt time (%) = 0 (0)
-Other time (%) = 0.000499547 (6.42813)
+Other time (%) = 0.0154275 (33.1795)
 
 Nlocal:    108 ave 108 max 108 min
 Histogram: 4 0 0 0 0 0 0 0 0 0
@@ -195,13 +195,13 @@ Memory usage per processor = 23.0409 Mbytes
 Step step Pxx Pyy Pzz Pxy Pxz Pyz gamma1 PotEng dv 
        4            1   -91.357902    91.748981    5.9495117 3.2472389e-13 -1.1753736e-12  2.21851e-13        0.005    -871.8904            1 
        5            1   -91.357902    91.748981    5.9495117 3.2472389e-13 -1.1753736e-12  2.21851e-13        0.005    -871.8904            1 
-Loop time of 0.1236 on 4 procs for 1 steps with 432 atoms
+Loop time of 0.195725 on 4 procs for 1 steps with 432 atoms
 
-Pair  time (%) = 0.00137663 (1.11378)
+Pair  time (%) = 0.00137478 (0.702403)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000247836 (0.200515)
+Comm  time (%) = 0.000275254 (0.140633)
-Outpt time (%) = 0.00379604 (3.07124)
+Outpt time (%) = 0.0213413 (10.9037)
-Other time (%) = 0.118179 (95.6145)
+Other time (%) = 0.172734 (88.2533)
 
 Nlocal:    108 ave 108 max 108 min
 Histogram: 4 0 0 0 0 0 0 0 0 0
@@ -242,7 +242,7 @@ Memory usage per processor = 23.7277 Mbytes
 Step step Pxx Pyy Pzz Pxy Pxz Pyz gamma1 PotEng dv 
        5            2   -171.87971    184.21354    24.007425 2.4269349e-13 3.1283039e-12 2.293625e-12     0.010025   -871.15868            1 
        7            2   -171.87971    184.21354    24.007425 -1.0629975e-12 1.690591e-12 2.2967994e-12     0.010025   -871.15868            1 
-Loop time of 0.00748217 on 4 procs for 2 steps with 432 atoms
+Loop time of 0.00757879 on 4 procs for 2 steps with 432 atoms
 
 Minimization stats:
   Stopping criterion = energy tolerance
@@ -253,11 +253,11 @@ Minimization stats:
   Final line search alpha, max atom move = 1 2.52853e-14
   Iterations, force evaluations = 2 4
 
-Pair  time (%) = 0.00619549 (82.8033)
+Pair  time (%) = 0.00633752 (83.6218)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000825107 (11.0276)
+Comm  time (%) = 0.000801086 (10.5701)
 Outpt time (%) = 0 (0)
-Other time (%) = 0.000461578 (6.16904)
+Other time (%) = 0.00044018 (5.80805)
 
 Nlocal:    108 ave 108 max 108 min
 Histogram: 4 0 0 0 0 0 0 0 0 0
@@ -279,13 +279,13 @@ Memory usage per processor = 23.0409 Mbytes
 Step step Pxx Pyy Pzz Pxy Pxz Pyz gamma1 PotEng dv 
        7            2   -171.87971    184.21354    24.007425 -3.1622962e-13 1.6206953e-12 2.2890332e-12     0.010025   -871.15868            1 
        8            2   -171.87971    184.21354    24.007425 -3.1622962e-13 1.6206953e-12 2.2890332e-12     0.010025   -871.15868            1 
-Loop time of 0.11824 on 4 procs for 1 steps with 432 atoms
+Loop time of 0.121202 on 4 procs for 1 steps with 432 atoms
 
-Pair  time (%) = 0.00135481 (1.14582)
+Pair  time (%) = 0.00133872 (1.10454)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000240982 (0.203807)
+Comm  time (%) = 0.000176728 (0.145813)
-Outpt time (%) = 0.00395924 (3.34848)
+Outpt time (%) = 0.00424045 (3.49868)
-Other time (%) = 0.112685 (95.3019)
+Other time (%) = 0.115446 (95.251)
 
 Nlocal:    108 ave 108 max 108 min
 Histogram: 4 0 0 0 0 0 0 0 0 0
@@ -326,7 +326,7 @@ Memory usage per processor = 23.7277 Mbytes
 Step step Pxx Pyy Pzz Pxy Pxz Pyz gamma1 PotEng dv 
        8            3   -256.21626    277.50951     57.50796 -1.4695091e-13 4.1657011e-13 7.7445306e-13  0.015075125   -870.22745            1 
       11            3   -256.21626    277.50951     57.50796 -7.7055184e-13 3.5561707e-14 -1.2297109e-12  0.015075125   -870.22745            1 
-Loop time of 0.00990748 on 4 procs for 3 steps with 432 atoms
+Loop time of 0.0102304 on 4 procs for 3 steps with 432 atoms
 
 Minimization stats:
   Stopping criterion = energy tolerance
@@ -337,11 +337,11 @@ Minimization stats:
   Final line search alpha, max atom move = 1 2.3731e-14
   Iterations, force evaluations = 3 6
 
-Pair  time (%) = 0.00837588 (84.541)
+Pair  time (%) = 0.00859153 (83.9802)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 0.00113231 (11.4288)
+Comm  time (%) = 0.00117505 (11.4858)
 Outpt time (%) = 0 (0)
-Other time (%) = 0.000399292 (4.0302)
+Other time (%) = 0.000463843 (4.53396)
 
 Nlocal:    108 ave 108 max 108 min
 Histogram: 4 0 0 0 0 0 0 0 0 0
@@ -363,13 +363,13 @@ Memory usage per processor = 23.0409 Mbytes
 Step step Pxx Pyy Pzz Pxy Pxz Pyz gamma1 PotEng dv 
       11            3   -256.21626    277.50951     57.50796 -2.5822588e-13 -1.5082689e-13 -1.3384375e-12  0.015075125   -870.22745            1 
       12            3   -256.21626    277.50951     57.50796 -2.5822588e-13 -1.5082689e-13 -1.3384375e-12  0.015075125   -870.22745            1 
-Loop time of 0.114536 on 4 procs for 1 steps with 432 atoms
+Loop time of 0.150193 on 4 procs for 1 steps with 432 atoms
 
-Pair  time (%) = 0.00131828 (1.15097)
+Pair  time (%) = 0.00135154 (0.899866)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000217319 (0.189737)
+Comm  time (%) = 0.000275671 (0.183545)
-Outpt time (%) = 0.00417405 (3.6443)
+Outpt time (%) = 0.011461 (7.63086)
-Other time (%) = 0.108827 (95.015)
+Other time (%) = 0.137105 (91.2857)
 
 Nlocal:    108 ave 108 max 108 min
 Histogram: 4 0 0 0 0 0 0 0 0 0

examples/USER/atc/cauchy_born/cb_shear.screen

@@ -78,7 +78,7 @@ Memory usage per processor = 23.608 Mbytes
 Step step Pxx Pyy Pzz Pxy Pxz Pyz gamma PotEng Xy Xz Yz 
        0            0 8.2990138e-10 8.090598e-10 1.2401824e-09 -2.047237e-10 -1.675329e-10 -2.052466e-10            0     -1697.76            0            0            0 
        2            0 1.4564068e-09 1.4626573e-09 1.5311855e-09  1.91865e-11 2.9536813e-11 -6.2429255e-12            0     -1697.76            0            0            0 
-Loop time of 0.00189102 on 4 procs for 2 steps with 432 atoms
+Loop time of 0.00191587 on 4 procs for 2 steps with 432 atoms
 
 Minimization stats:
   Stopping criterion = energy tolerance
@@ -89,11 +89,11 @@ Minimization stats:
   Final line search alpha, max atom move = 1 5.59344e-14
   Iterations, force evaluations = 2 4
 
-Pair  time (%) = 0.00119233 (63.0524)
+Pair  time (%) = 0.00121301 (63.3139)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000420868 (22.2562)
+Comm  time (%) = 0.000430226 (22.4559)
 Outpt time (%) = 0 (0)
-Other time (%) = 0.000277817 (14.6914)
+Other time (%) = 0.000272632 (14.2302)
 
 Nlocal:    108 ave 108 max 108 min
 Histogram: 4 0 0 0 0 0 0 0 0 0
@@ -115,13 +115,13 @@ Memory usage per processor = 22.9213 Mbytes
 Step step Pxx Pyy Pzz Pxy Pxz Pyz gamma PotEng Xy Xz Yz 
        2            0 1.1686684e-09 1.1704144e-09 1.1818848e-09 -7.0034742e-11 -2.0734576e-10 -2.246665e-10            0     -1697.76            0            0            0 
        3            0 1.3913827e-09 1.417767e-09 1.507396e-09 1.3580144e-11 6.6948897e-11 3.137377e-13            0     -1697.76            0            0            0 
-Loop time of 0.0196074 on 4 procs for 1 steps with 432 atoms
+Loop time of 0.0188613 on 4 procs for 1 steps with 432 atoms
 
-Pair  time (%) = 0.000265002 (1.35154)
+Pair  time (%) = 0.000260711 (1.38225)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000140131 (0.714681)
+Comm  time (%) = 7.55191e-05 (0.400392)
-Outpt time (%) = 0.00020355 (1.03813)
+Outpt time (%) = 0.000166357 (0.882)
-Other time (%) = 0.0189987 (96.8957)
+Other time (%) = 0.0183587 (97.3354)
 
 Nlocal:    108 ave 108 max 108 min
 Histogram: 4 0 0 0 0 0 0 0 0 0
@@ -157,7 +157,7 @@ Memory usage per processor = 23.608 Mbytes
 Step step Pxx Pyy Pzz Pxy Pxz Pyz gamma PotEng Xy Xz Yz 
        3            1     6.886337    10.047566   -1.1516625   -2346.5185 -2.2571381e-10 -2.3527902e-10 0.00020424837   -1697.7555       0.0204            0            0 
        8            1     6.886337    10.047566   -1.1516625   -2346.5185 -2.9823269e-11 1.6162796e-11 0.00020424837   -1697.7555       0.0204            0            0 
-Loop time of 0.00381422 on 4 procs for 5 steps with 432 atoms
+Loop time of 0.00395179 on 4 procs for 5 steps with 432 atoms
 
 Minimization stats:
   Stopping criterion = energy tolerance
@@ -168,11 +168,11 @@ Minimization stats:
   Final line search alpha, max atom move = 1 6.33382e-14
   Iterations, force evaluations = 5 10
 
-Pair  time (%) = 0.00253272 (66.4021)
+Pair  time (%) = 0.00252736 (63.9548)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000786841 (20.6291)
+Comm  time (%) = 0.000944793 (23.908)
 Outpt time (%) = 0 (0)
-Other time (%) = 0.000494659 (12.9688)
+Other time (%) = 0.000479639 (12.1373)
 
 Nlocal:    108 ave 108 max 108 min
 Histogram: 4 0 0 0 0 0 0 0 0 0
@@ -194,13 +194,13 @@ Memory usage per processor = 22.9213 Mbytes
 Step step Pxx Pyy Pzz Pxy Pxz Pyz gamma PotEng Xy Xz Yz 
        8            1     6.886337    10.047566   -1.1516625   -2346.5185 -1.3329305e-10 -1.817966e-10 0.00020424837   -1697.7555       0.0204            0            0 
        9            1     6.886337    10.047566   -1.1516625   -2346.5185 -1.153706e-11 6.5233191e-11 0.00020424837   -1697.7555       0.0204            0            0 
-Loop time of 0.0217959 on 4 procs for 1 steps with 432 atoms
+Loop time of 0.0217289 on 4 procs for 1 steps with 432 atoms
 
-Pair  time (%) = 0.000264347 (1.21283)
+Pair  time (%) = 0.000259042 (1.19215)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 7.84993e-05 (0.360156)
+Comm  time (%) = 8.25524e-05 (0.379919)
-Outpt time (%) = 0.00237393 (10.8916)
+Outpt time (%) = 0.00235546 (10.8402)
-Other time (%) = 0.0190791 (87.5354)
+Other time (%) = 0.0190319 (87.5877)
 
 Nlocal:    108 ave 108 max 108 min
 Histogram: 4 0 0 0 0 0 0 0 0 0
@@ -236,7 +236,7 @@ Memory usage per processor = 23.608 Mbytes
 Step step Pxx Pyy Pzz Pxy Pxz Pyz gamma PotEng Xy Xz Yz 
        9            2    27.545381    40.190743   -4.6066242   -4693.1379 -1.3165313e-10 -1.7366821e-10 0.00040849673   -1697.7421       0.0408            0            0 
       13            2    27.545381    40.190743   -4.6066242   -4693.1379 -2.0177729e-11 5.6927478e-11 0.00040849673   -1697.7421       0.0408            0            0 
-Loop time of 0.00320196 on 4 procs for 4 steps with 432 atoms
+Loop time of 0.00328875 on 4 procs for 4 steps with 432 atoms
 
 Minimization stats:
   Stopping criterion = energy tolerance
@@ -247,11 +247,11 @@ Minimization stats:
   Final line search alpha, max atom move = 1 6.87297e-14
   Iterations, force evaluations = 4 8
 
-Pair  time (%) = 0.00211853 (66.1634)
+Pair  time (%) = 0.00215971 (65.6699)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000697374 (21.7796)
+Comm  time (%) = 0.000714779 (21.7341)
 Outpt time (%) = 0 (0)
-Other time (%) = 0.000386059 (12.057)
+Other time (%) = 0.000414252 (12.5961)
 
 Nlocal:    108 ave 108 max 108 min
 Histogram: 4 0 0 0 0 0 0 0 0 0
@@ -273,13 +273,13 @@ Memory usage per processor = 22.9213 Mbytes
 Step step Pxx Pyy Pzz Pxy Pxz Pyz gamma PotEng Xy Xz Yz 
       13            2    27.545381    40.190743   -4.6066242   -4693.1379 -1.1765618e-10 -1.586376e-10 0.00040849673   -1697.7421       0.0408            0            0 
       14            2    27.545381    40.190743   -4.6066242   -4693.1379 -3.767429e-11 6.1228867e-11 0.00040849673   -1697.7421       0.0408            0            0 
-Loop time of 0.0220199 on 4 procs for 1 steps with 432 atoms
+Loop time of 0.0221653 on 4 procs for 1 steps with 432 atoms
 
-Pair  time (%) = 0.00026226 (1.19102)
+Pair  time (%) = 0.000260353 (1.1746)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 7.81417e-05 (0.354869)
+Comm  time (%) = 7.9751e-05 (0.359801)
-Outpt time (%) = 0.00238746 (10.8423)
+Outpt time (%) = 0.00243849 (11.0014)
-Other time (%) = 0.019292 (87.6118)
+Other time (%) = 0.0193867 (87.4642)
 
 Nlocal:    108 ave 108 max 108 min
 Histogram: 4 0 0 0 0 0 0 0 0 0
@@ -315,7 +315,7 @@ Memory usage per processor = 23.608 Mbytes
 Step step Pxx Pyy Pzz Pxy Pxz Pyz gamma PotEng Xy Xz Yz 
       14            3    61.977233    90.430962   -10.364808   -7039.9591 -1.4718693e-10 -1.6595966e-10 0.0006127451   -1697.7197       0.0612            0            0 
       18            3    61.977233    90.430962   -10.364808   -7039.9591 -9.9031986e-12 6.1389525e-11 0.0006127451   -1697.7197       0.0612            0            0 
-Loop time of 0.00316238 on 4 procs for 4 steps with 432 atoms
+Loop time of 0.00334573 on 4 procs for 4 steps with 432 atoms
 
 Minimization stats:
   Stopping criterion = energy tolerance
@@ -326,11 +326,11 @@ Minimization stats:
   Final line search alpha, max atom move = 1 6.86812e-14
   Iterations, force evaluations = 4 8
 
-Pair  time (%) = 0.00211632 (66.9217)
+Pair  time (%) = 0.00211412 (63.1886)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000652134 (20.6216)
+Comm  time (%) = 0.000744164 (22.2422)
 Outpt time (%) = 0 (0)
-Other time (%) = 0.000393927 (12.4566)
+Other time (%) = 0.000487447 (14.5692)
 
 Nlocal:    108 ave 108 max 108 min
 Histogram: 4 0 0 0 0 0 0 0 0 0
@@ -352,13 +352,13 @@ Memory usage per processor = 22.9213 Mbytes
 Step step Pxx Pyy Pzz Pxy Pxz Pyz gamma PotEng Xy Xz Yz 
       18            3    61.977233    90.430962   -10.364808   -7039.9591 -5.2551822e-11 -1.5970613e-10 0.0006127451   -1697.7197       0.0612            0            0 
       19            3    61.977233    90.430962   -10.364808   -7039.9591 -1.697518e-12 6.6900396e-11 0.0006127451   -1697.7197       0.0612            0            0 
-Loop time of 0.0216184 on 4 procs for 1 steps with 432 atoms
+Loop time of 0.02176 on 4 procs for 1 steps with 432 atoms
 
-Pair  time (%) = 0.000261009 (1.20735)
+Pair  time (%) = 0.000257969 (1.18552)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 6.9797e-05 (0.32286)
+Comm  time (%) = 8.10623e-05 (0.372528)
-Outpt time (%) = 0.00232249 (10.7432)
+Outpt time (%) = 0.00241703 (11.1076)
-Other time (%) = 0.0189651 (87.7266)
+Other time (%) = 0.019004 (87.3343)
 
 Nlocal:    108 ave 108 max 108 min
 Histogram: 4 0 0 0 0 0 0 0 0 0

examples/USER/atc/cauchy_born/cb_unistrain.screen

@@ -33,6 +33,12 @@ ATC: constructing shape function field estimate with parameter file Ar_CauchyBor
  ATC: version 2.0
  ATC: peratom PE compute created with ID: 3
 fix_modify  AtC mesh create 8 1 1 BOX f p p
+terminate called after throwing an instance of 'ATC::ATC_Error'
+terminate called after throwing an instance of 'ATC::ATC_Error'
+terminate called after throwing an instance of 'ATC::ATC_Error'
+ ATC: P1, ERROR: elastic_deformation_gradient is not a valid field
+ ATC: P2, ERROR: elastic_deformation_gradient is not a valid field
+ ATC: P3, ERROR: elastic_deformation_gradient is not a valid field
  ATC: created uniform mesh with 36 nodes, 9 unique nodes, and 8 elements
 fix_modify  AtC  fields none
 fix_modify  AtC  fields add displacement
@@ -40,85 +46,79 @@ fix_modify  AtC  fields add internal_energy stress cauchy_born_energy cauchy_bor
 fix_modify  AtC  gradients add displacement
 fix_modify  AtC  fields add elastic_deformation_gradient
  ATC: P0, ERROR: elastic_deformation_gradient is not a valid field
- ATC: P1, ERROR: elastic_deformation_gradient is not a valid field
+[pharsalus:28126] *** Process received signal ***
- ATC: P2, ERROR: elastic_deformation_gradient is not a valid field
+[pharsalus:28126] Signal: Aborted (6)
- ATC: P3, ERROR: elastic_deformation_gradient is not a valid field
+[pharsalus:28126] Signal code:  (-6)
-terminate called after throwing an instance of 'terminate called after throwing an instance of 'ATC::ATC_Error'
+[pharsalus:28124] *** Process received signal ***
-[pharsalus:45061] *** Process received signal ***
+[pharsalus:28123] *** Process received signal ***
-[pharsalus:45061] Signal: Aborted (6)
+[pharsalus:28124] Signal: Aborted (6)
-[pharsalus:45061] Signal code:  (-6)
+[pharsalus:28124] Signal code:  (-6)
+[pharsalus:28123] Signal: Aborted (6)
+[pharsalus:28123] Signal code:  (-6)
 terminate called after throwing an instance of 'ATC::ATC_Error'
-[pharsalus:45062] *** Process received signal ***
+[pharsalus:28125] *** Process received signal ***
-[pharsalus:45062] Signal: Aborted (6)
+[pharsalus:28125] Signal: Aborted (6)
-[pharsalus:45062] Signal code:  (-6)
+[pharsalus:28125] Signal code:  (-6)
-terminate called after throwing an instance of 'ATC::ATC_Error'
+[pharsalus:28126] [ 0] /lib64/libpthread.so.0() [0x3e7ce0f500]
-[pharsalus:45063] *** Process received signal ***
+[pharsalus:28126] [ 1] /lib64/libc.so.6(gsignal+0x35) [0x3e7c2328a5]
-[pharsalus:45063] Signal: Aborted (6)
+[pharsalus:28126] [ 2] /lib64/libc.so.6(abort+0x175) [0x3e7c234085]
-[pharsalus:45063] Signal code:  (-6)
+[pharsalus:28126] [ 3] /usr/lib64/libstdc++.so.6(_ZN9__gnu_cxx27__verbose_terminate_handlerEv+0x12d) [0x3e83ebea5d]
-ATC::ATC_Error'
+[pharsalus:28126] [ 4] /usr/lib64/libstdc++.so.6() [0x3e83ebcbe6]
-[pharsalus:45060] *** Process received signal ***
+[pharsalus:28124] [ 0] /lib64/libpthread.so.0() [0x3e7ce0f500]
-[pharsalus:45060] Signal: Aborted (6)
+[pharsalus:28124] [ 1] /lib64/libc.so.6(gsignal+0x35) [0x3e7c2328a5]
-[pharsalus:45060] Signal code:  (-6)
+[pharsalus:28124] [ 2] /lib64/libc.so.6(abort+0x175) [0x3e7c234085]
-[pharsalus:45063] [ 0] /lib64/libpthread.so.0() [0x3e7ce0f500]
+[pharsalus:28124] [ 3] /usr/lib64/libstdc++.so.6(_ZN9__gnu_cxx27__verbose_terminate_handlerEv+0x12d) [0x3e83ebea5d]
-[pharsalus:45063] [ 1] /lib64/libc.so.6(gsignal+0x35) [0x3e7c2328a5]
+[pharsalus:28124] [ 4] /usr/lib64/libstdc++.so.6() [0x3e83ebcbe6]
-[pharsalus:45063] [ 2] /lib64/libc.so.6(abort+0x175) [0x3e7c234085]
+[pharsalus:28124] [ 5] /usr/lib64/libstdc++.so.6() [0x3e83ebcc13]
-[pharsalus:45063] [ 3] /usr/lib64/libstdc++.so.6(_ZN9__gnu_cxx27__verbose_terminate_handlerEv+0x12d) [0x3e83ebea5d]
+[pharsalus:28123] [ 0] /lib64/libpthread.so.0() [0x3e7ce0f500]
-[pharsalus:45063] [ 4] /usr/lib64/libstdc++.so.6() [0x3e83ebcbe6]
+[pharsalus:28123] [ 1] /lib64/libc.so.6(gsignal+0x35) [0x3e7c2328a5]
-[pharsalus:45063] [ 5] /usr/lib64/libstdc++.so.6() [0x3e83ebcc13]
+[pharsalus:28123] [ 2] /lib64/libc.so.6(abort+0x175) [0x3e7c234085]
-[pharsalus:45063] [ 6] /usr/lib64/libstdc++.so.6(__cxa_rethrow+0x46) [0x3e83ebcc96]
+[pharsalus:28123] [ 3] /usr/lib64/libstdc++.so.6(_ZN9__gnu_cxx27__verbose_terminate_handlerEv+0x12d) [0x3e83ebea5d]
-[pharsalus:45063] [ 7] ../../../lmp_openmpi(_ZN9LAMMPS_NS6FixATC12modify_paramEiPPc+0x70) [0x68e130]
+[pharsalus:28123] [ 4] /usr/lib64/libstdc++.so.6() [0x3e83ebcbe6]
-[pharsalus:45063] [ 8] ../../../lmp_openmpi(_ZN9LAMMPS_NS3Fix13modify_paramsEiPPc+0xb9) [0x6b6279]
+[pharsalus:28123] [ 5] /usr/lib64/libstdc++.so.6() [0x3e83ebcc13]
-[pharsalus:45063] [ 9] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15execute_commandEv+0xcab) [0x7969eb]
+[pharsalus:28123] [ 6] /usr/lib64/libstdc++.so.6(__cxa_rethrow+0x46) [0x3e83ebcc96]
-[pharsalus:45063] [10] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input4fileEv+0x63c) [0x7984cc]
+[pharsalus:28123] [ 7] ../../../lmp_openmpi(_ZN9LAMMPS_NS6FixATC12modify_paramEiPPc+0x70) [0x693d10]
-[pharsalus:45063] [11] ../../../lmp_openmpi(main+0x49) [0x7a6409]
+[pharsalus:28123] [ 8] ../../../lmp_openmpi(_ZN9LAMMPS_NS3Fix13modify_paramsEiPPc+0xb9) [0x6bbed9]
-[pharsalus:45063] [12] /lib64/libc.so.6(__libc_start_main+0xfd) [0x3e7c21ecdd]
+[pharsalus:28123] [ 9] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15execute_commandEv+0xcab) [0x7cd7cb]
-[pharsalus:45063] [13] ../../../lmp_openmpi() [0x538bc9]
+[pharsalus:28124] [ 6] /usr/lib64/libstdc++.so.6(__cxa_rethrow+0x46) [0x3e83ebcc96]
-[pharsalus:45063] *** End of error message ***
+[pharsalus:28124] [ 7] ../../../lmp_openmpi(_ZN9LAMMPS_NS6FixATC12modify_paramEiPPc+0x70) [0x693d10]
-[pharsalus:45061] [ 0] /lib64/libpthread.so.0() [0x3e7ce0f500]
+[pharsalus:28124] [ 8] ../../../lmp_openmpi(_ZN9LAMMPS_NS3Fix13modify_paramsEiPPc+0xb9) [0x6bbed9]
-[pharsalus:45061] [ 1] /lib64/libc.so.6(gsignal+0x35) [0x3e7c2328a5]
+[pharsalus:28124] [ 9] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15execute_commandEv+0xcab) [0x7cd7cb]
-[pharsalus:45061] [ 2] /lib64/libc.so.6(abort+0x175) [0x3e7c234085]
+[pharsalus:28124] [10] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input4fileEv+0x63c) [0x7cf2ac]
-[pharsalus:45061] [ 3] /usr/lib64/libstdc++.so.6(_ZN9__gnu_cxx27__verbose_terminate_handlerEv+0x12d) [0x3e83ebea5d]
+[pharsalus:28124] [11] ../../../lmp_openmpi(main+0x49) [0x7dd4b9]
-[pharsalus:45061] [ 4] /usr/lib64/libstdc++.so.6() [0x3e83ebcbe6]
+[pharsalus:28124] [12] /lib64/libc.so.6(__libc_start_main+0xfd) [0x3e7c21ecdd]
-[pharsalus:45061] [ 5] /usr/lib64/libstdc++.so.6() [0x3e83ebcc13]
+[pharsalus:28123] [10] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input4fileEv+0x63c) [0x7cf2ac]
-[pharsalus:45061] [ 6] /usr/lib64/libstdc++.so.6(__cxa_rethrow+0x46) [0x3e83ebcc96]
+[pharsalus:28123] [11] ../../../lmp_openmpi(main+0x49) [0x7dd4b9]
-[pharsalus:45061] [ 7] ../../../lmp_openmpi(_ZN9LAMMPS_NS6FixATC12modify_paramEiPPc+0x70) [0x68e130]
+[pharsalus:28123] [12] /lib64/libc.so.6(__libc_start_main+0xfd) [0x3e7c21ecdd]
-[pharsalus:45061] [ 8] ../../../lmp_openmpi(_ZN9LAMMPS_NS3Fix13modify_paramsEiPPc+0xb9) [0x6b6279]
+[pharsalus:28123] [13] ../../../lmp_openmpi() [0x53dd89]
-[pharsalus:45061] [ 9] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15execute_commandEv+0xcab) [0x7969eb]
+[pharsalus:28123] *** End of error message ***
-[pharsalus:45061] [10] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input4fileEv+0x63c) [0x7984cc]
+[pharsalus:28124] [13] ../../../lmp_openmpi() [0x53dd89]
-[pharsalus:45061] [11] ../../../lmp_openmpi(main+0x49) [0x7a6409]
+[pharsalus:28124] *** End of error message ***
-[pharsalus:45061] [12] /lib64/libc.so.6(__libc_start_main+0xfd) [0x3e7c21ecdd]
+[pharsalus:28126] [ 5] /usr/lib64/libstdc++.so.6() [0x3e83ebcc13]
-[pharsalus:45061] [13] ../../../lmp_openmpi() [0x538bc9]
+[pharsalus:28126] [ 6] /usr/lib64/libstdc++.so.6(__cxa_rethrow+0x46) [0x3e83ebcc96]
-[pharsalus:45061] *** End of error message ***
+[pharsalus:28126] [ 7] ../../../lmp_openmpi(_ZN9LAMMPS_NS6FixATC12modify_paramEiPPc+0x70) [0x693d10]
-[pharsalus:45062] [ 0] /lib64/libpthread.so.0() [0x3e7ce0f500]
+[pharsalus:28126] [ 8] ../../../lmp_openmpi(_ZN9LAMMPS_NS3Fix13modify_paramsEiPPc+0xb9) [0x6bbed9]
-[pharsalus:45062] [ 1] /lib64/libc.so.6(gsignal+0x35) [0x3e7c2328a5]
+[pharsalus:28126] [ 9] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15execute_commandEv+0xcab) [0x7cd7cb]
-[pharsalus:45062] [ 2] /lib64/libc.so.6(abort+0x175) [0x3e7c234085]
+[pharsalus:28126] [10] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input4fileEv+0x63c) [0x7cf2ac]
-[pharsalus:45062] [ 3] /usr/lib64/libstdc++.so.6(_ZN9__gnu_cxx27__verbose_terminate_handlerEv+0x12d) [0x3e83ebea5d]
+[pharsalus:28125] [ 0] /lib64/libpthread.so.0() [0x3e7ce0f500]
-[pharsalus:45062] [ 4] /usr/lib64/libstdc++.so.6() [0x3e83ebcbe6]
+[pharsalus:28125] [ 1] /lib64/libc.so.6(gsignal+0x35) [0x3e7c2328a5]
-[pharsalus:45062] [ 5] /usr/lib64/libstdc++.so.6() [0x3e83ebcc13]
+[pharsalus:28125] [ 2] /lib64/libc.so.6(abort+0x175) [0x3e7c234085]
-[pharsalus:45062] [ 6] /usr/lib64/libstdc++.so.6(__cxa_rethrow+0x46) [0x3e83ebcc96]
+[pharsalus:28125] [ 3] /usr/lib64/libstdc++.so.6(_ZN9__gnu_cxx27__verbose_terminate_handlerEv+0x12d) [0x3e83ebea5d]
-[pharsalus:45060] [ 0] /lib64/libpthread.so.0() [0x3e7ce0f500]
+[pharsalus:28125] [ 4] /usr/lib64/libstdc++.so.6() [0x3e83ebcbe6]
-[pharsalus:45060] [ 1] /lib64/libc.so.6(gsignal+0x35) [0x3e7c2328a5]
+[pharsalus:28125] [ 5] /usr/lib64/libstdc++.so.6() [0x3e83ebcc13]
-[pharsalus:45060] [ 2] /lib64/libc.so.6(abort+0x175) [0x3e7c234085]
+[pharsalus:28125] [ 6] /usr/lib64/libstdc++.so.6(__cxa_rethrow+0x46) [0x3e83ebcc96]
-[pharsalus:45060] [ 3] /usr/lib64/libstdc++.so.6(_ZN9__gnu_cxx27__verbose_terminate_handlerEv+0x12d) [0x3e83ebea5d]
+[pharsalus:28125] [ 7] ../../../lmp_openmpi(_ZN9LAMMPS_NS6FixATC12modify_paramEiPPc+0x70) [0x693d10]
-[pharsalus:45060] [ 4] /usr/lib64/libstdc++.so.6() [0x3e83ebcbe6]
+[pharsalus:28125] [ 8] ../../../lmp_openmpi(_ZN9LAMMPS_NS3Fix13modify_paramsEiPPc+0xb9) [0x6bbed9]
-[pharsalus:45060] [ 5] /usr/lib64/libstdc++.so.6() [0x3e83ebcc13]
+[pharsalus:28125] [ 9] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15execute_commandEv+0xcab) [0x7cd7cb]
-[pharsalus:45060] [ 6] /usr/lib64/libstdc++.so.6(__cxa_rethrow+0x46) [0x3e83ebcc96]
+[pharsalus:28125] [10] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input4fileEv+0x63c) [0x7cf2ac]
-[pharsalus:45060] [ 7] ../../../lmp_openmpi(_ZN9LAMMPS_NS6FixATC12modify_paramEiPPc+0x70) [0x68e130]
+[pharsalus:28125] [11] ../../../lmp_openmpi(main+0x49) [0x7dd4b9]
-[pharsalus:45060] [ 8] ../../../lmp_openmpi(_ZN9LAMMPS_NS3Fix13modify_paramsEiPPc+0xb9) [0x6b6279]
+[pharsalus:28125] [12] /lib64/libc.so.6(__libc_start_main+0xfd) [0x3e7c21ecdd]
-[pharsalus:45060] [ 9] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15execute_commandEv+0xcab) [0x7969eb]
+[pharsalus:28125] [13] ../../../lmp_openmpi() [0x53dd89]
-[pharsalus:45060] [10] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input4fileEv+0x63c) [0x7984cc]
+[pharsalus:28125] *** End of error message ***
-[pharsalus:45060] [11] ../../../lmp_openmpi(main+0x49) [0x7a6409]
+[pharsalus:28126] [11] ../../../lmp_openmpi(main+0x49) [0x7dd4b9]
-[pharsalus:45060] [12] /lib64/libc.so.6(__libc_start_main+0xfd) [0x3e7c21ecdd]
+[pharsalus:28126] [12] /lib64/libc.so.6(__libc_start_main+0xfd) [0x3e7c21ecdd]
-[pharsalus:45060] [13] ../../../lmp_openmpi() [0x538bc9]
+[pharsalus:28126] [13] ../../../lmp_openmpi() [0x53dd89]
-[pharsalus:45060] *** End of error message ***
+[pharsalus:28126] *** End of error message ***
-[pharsalus:45062] [ 7] ../../../lmp_openmpi(_ZN9LAMMPS_NS6FixATC12modify_paramEiPPc+0x70) [0x68e130]
-[pharsalus:45062] [ 8] ../../../lmp_openmpi(_ZN9LAMMPS_NS3Fix13modify_paramsEiPPc+0xb9) [0x6b6279]
-[pharsalus:45062] [ 9] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15execute_commandEv+0xcab) [0x7969eb]
-[pharsalus:45062] [10] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input4fileEv+0x63c) [0x7984cc]
-[pharsalus:45062] [11] ../../../lmp_openmpi(main+0x49) [0x7a6409]
-[pharsalus:45062] [12] /lib64/libc.so.6(__libc_start_main+0xfd) [0x3e7c21ecdd]
-[pharsalus:45062] [13] ../../../lmp_openmpi() [0x538bc9]
-[pharsalus:45062] *** End of error message ***
 --------------------------------------------------------------------------
-mpirun noticed that process rank 3 with PID 45063 on node pharsalus exited on signal 6 (Aborted).
+mpirun noticed that process rank 1 with PID 28124 on node pharsalus exited on signal 6 (Aborted).
 --------------------------------------------------------------------------

examples/USER/atc/cauchy_born/cb_unistrain_eam.screen

@@ -59,13 +59,13 @@ Memory usage per processor = 22.7644 Mbytes
 Step step PotEng KinEng Press Lx Ly Lz 
        0            0    -3138.143            0   -4765.0913        57.84        14.46        14.46 
        1            0    -3138.143            0   -4765.0913        57.84        14.46        14.46 
-Loop time of 0.011871 on 4 procs for 1 steps with 896 atoms
+Loop time of 0.0121178 on 4 procs for 1 steps with 896 atoms
 
-Pair  time (%) = 0.000987768 (8.32082)
+Pair  time (%) = 0.000941038 (7.76575)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000169516 (1.42798)
+Comm  time (%) = 0.000151277 (1.24838)
-Outpt time (%) = 0.000122964 (1.03583)
+Outpt time (%) = 0.00010097 (0.833239)
-Other time (%) = 0.0105908 (89.2154)
+Other time (%) = 0.0109245 (90.1526)
 
 Nlocal:    224 ave 256 max 192 min
 Histogram: 2 0 0 0 0 0 0 0 0 2
@@ -91,13 +91,13 @@ Memory usage per processor = 22.7644 Mbytes
 Step step PotEng KinEng Press Lx Ly Lz 
        1            1   -3138.1235            0   -5936.0512        57.84        14.46        14.46 
        2            1   -3138.1235            0   -5936.0512        57.84        14.46        14.46 
-Loop time of 0.0143747 on 4 procs for 1 steps with 896 atoms
+Loop time of 0.0143847 on 4 procs for 1 steps with 896 atoms
 
-Pair  time (%) = 0.000934064 (6.49796)
+Pair  time (%) = 0.000917554 (6.37869)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000157475 (1.0955)
+Comm  time (%) = 0.000136793 (0.95096)
-Outpt time (%) = 0.00116545 (8.10763)
+Outpt time (%) = 0.00125676 (8.73682)
-Other time (%) = 0.0121177 (84.2989)
+Other time (%) = 0.0120736 (83.9335)
 
 Nlocal:    224 ave 256 max 192 min
 Histogram: 2 0 0 0 0 0 0 0 0 2
@@ -123,13 +123,13 @@ Memory usage per processor = 22.7644 Mbytes
 Step step PotEng KinEng Press Lx Ly Lz 
        2            2   -3138.0934            0   -7103.7691        57.84        14.46        14.46 
        3            2   -3138.0934            0   -7103.7691        57.84        14.46        14.46 
-Loop time of 0.014045 on 4 procs for 1 steps with 896 atoms
+Loop time of 0.0142283 on 4 procs for 1 steps with 896 atoms
 
-Pair  time (%) = 0.000925481 (6.5894)
+Pair  time (%) = 0.000911176 (6.40395)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000147581 (1.05077)
+Comm  time (%) = 0.000139713 (0.981936)
-Outpt time (%) = 0.00113273 (8.06498)
+Outpt time (%) = 0.00123596 (8.68662)
-Other time (%) = 0.0118392 (84.2948)
+Other time (%) = 0.0119415 (83.9275)
 
 Nlocal:    224 ave 256 max 192 min
 Histogram: 2 0 0 0 0 0 0 0 0 2

examples/USER/atc/cauchy_born/cb_unistrain_eam_linear.screen

@@ -73,13 +73,13 @@ Memory usage per processor = 44.055 Mbytes
 Step step PotEng KinEng Press Lx Ly Lz 
        0            0   -3488.8211            0   -387.61198        65.28        16.32        16.32 
        1            0   -3488.8211            0   -387.61198        65.28        16.32        16.32 
-Loop time of 0.0148683 on 4 procs for 1 steps with 896 atoms
+Loop time of 0.0147272 on 4 procs for 1 steps with 896 atoms
 
-Pair  time (%) = 0.000981808 (6.60335)
+Pair  time (%) = 0.000982463 (6.67109)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000169516 (1.14011)
+Comm  time (%) = 0.000160933 (1.09276)
-Outpt time (%) = 8.64863e-05 (0.581682)
+Outpt time (%) = 8.54731e-05 (0.580376)
-Other time (%) = 0.0136305 (91.6749)
+Other time (%) = 0.0134983 (91.6558)
 
 Nlocal:    224 ave 256 max 192 min
 Histogram: 2 0 0 0 0 0 0 0 0 2
@@ -105,13 +105,13 @@ Memory usage per processor = 44.055 Mbytes
 Step step PotEng KinEng Press Lx Ly Lz 
        1            1   -3488.7472            0   -447.10849        65.28        16.32        16.32 
        2            1   -3488.7472            0   -447.10849        65.28        16.32        16.32 
-Loop time of 0.0173955 on 4 procs for 1 steps with 896 atoms
+Loop time of 0.0209588 on 4 procs for 1 steps with 896 atoms
 
-Pair  time (%) = 0.000986218 (5.66939)
+Pair  time (%) = 0.00100523 (4.79623)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000169992 (0.977221)
+Comm  time (%) = 0.000235736 (1.12476)
-Outpt time (%) = 0.000409067 (2.35157)
+Outpt time (%) = 0.000518739 (2.47504)
-Other time (%) = 0.0158302 (91.0018)
+Other time (%) = 0.0191991 (91.604)
 
 Nlocal:    224 ave 256 max 192 min
 Histogram: 2 0 0 0 0 0 0 0 0 2
@@ -137,13 +137,13 @@ Memory usage per processor = 44.055 Mbytes
 Step step PotEng KinEng Press Lx Ly Lz 
        2            2   -3488.6569            0   -506.40727        65.28        16.32        16.32 
        3            2   -3488.6569            0   -506.40727        65.28        16.32        16.32 
-Loop time of 0.0175592 on 4 procs for 1 steps with 896 atoms
+Loop time of 0.017904 on 4 procs for 1 steps with 896 atoms
 
-Pair  time (%) = 0.000983775 (5.60263)
+Pair  time (%) = 0.000971198 (5.42446)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000178218 (1.01496)
+Comm  time (%) = 0.000165045 (0.921832)
-Outpt time (%) = 0.000334024 (1.90228)
+Outpt time (%) = 0.000390232 (2.17957)
-Other time (%) = 0.0160632 (91.4801)
+Other time (%) = 0.0163776 (91.4741)
 
 Nlocal:    224 ave 256 max 192 min
 Histogram: 2 0 0 0 0 0 0 0 0 2

examples/USER/atc/cauchy_born/cb_unistrain_linear.screen

@@ -76,13 +76,13 @@ Memory usage per processor = 43.9024 Mbytes
 Step step PotEng KinEng Press Lx Ly Lz 
        0            0   -3435.8868            0    50.003991        65.28        16.32        16.32 
        1            0   -3435.8868            0    50.003991        65.28        16.32        16.32 
-Loop time of 0.00997448 on 4 procs for 1 steps with 896 atoms
+Loop time of 0.00953329 on 4 procs for 1 steps with 896 atoms
 
-Pair  time (%) = 0.000412762 (4.13818)
+Pair  time (%) = 0.000414729 (4.35033)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 0.0001719 (1.7234)
+Comm  time (%) = 0.000173986 (1.82504)
-Outpt time (%) = 6.90222e-05 (0.691988)
+Outpt time (%) = 0.000142694 (1.49679)
-Other time (%) = 0.0093208 (93.4464)
+Other time (%) = 0.00880188 (92.3278)
 
 Nlocal:    224 ave 256 max 192 min
 Histogram: 2 0 0 0 0 0 0 0 0 2
@@ -108,13 +108,13 @@ Memory usage per processor = 43.9024 Mbytes
 Step step PotEng KinEng Press Lx Ly Lz 
        1            1    -3435.904            0   -77.521908        65.28        16.32        16.32 
        2            1    -3435.904            0   -77.521908        65.28        16.32        16.32 
-Loop time of 0.0141003 on 4 procs for 1 steps with 896 atoms
+Loop time of 0.0140569 on 4 procs for 1 steps with 896 atoms
 
-Pair  time (%) = 0.000429213 (3.044)
+Pair  time (%) = 0.000423253 (3.01099)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000165761 (1.17558)
+Comm  time (%) = 0.000144303 (1.02656)
-Outpt time (%) = 0.000359297 (2.54815)
+Outpt time (%) = 0.000440001 (3.13014)
-Other time (%) = 0.013146 (93.2323)
+Other time (%) = 0.0130494 (92.8323)
 
 Nlocal:    224 ave 256 max 192 min
 Histogram: 2 0 0 0 0 0 0 0 0 2
@@ -140,13 +140,13 @@ Memory usage per processor = 43.9024 Mbytes
 Step step PotEng KinEng Press Lx Ly Lz 
        2            2   -3435.8757            0   -203.99195        65.28        16.32        16.32 
        3            2   -3435.8757            0   -203.99195        65.28        16.32        16.32 
-Loop time of 0.0137195 on 4 procs for 1 steps with 896 atoms
+Loop time of 0.0137713 on 4 procs for 1 steps with 896 atoms
 
-Pair  time (%) = 0.000422001 (3.07592)
+Pair  time (%) = 0.000422537 (3.06825)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000144958 (1.05659)
+Comm  time (%) = 0.000160754 (1.16731)
-Outpt time (%) = 0.000351846 (2.56457)
+Outpt time (%) = 0.000365794 (2.6562)
-Other time (%) = 0.0128007 (93.3029)
+Other time (%) = 0.0128222 (93.1082)
 
 Nlocal:    224 ave 256 max 192 min
 Histogram: 2 0 0 0 0 0 0 0 0 2

examples/USER/atc/cauchy_born/cb_volumetric.screen

@@ -71,7 +71,7 @@ Memory usage per processor = 23.7542 Mbytes
 Step step Pxx Pyy Pzz Pxy Pxz Pyz gamma PotEng 
        0            0 -4.8909542e-07 -4.8909515e-07 -4.8909708e-07 3.5104429e-13 -1.4141608e-12 -8.6196267e-13            0   -1743.9897 
        1            0 -4.8909445e-07 -4.8909445e-07 -4.8909627e-07 2.4570879e-13 -1.3724298e-12 -8.8539776e-13            0   -1743.9897 
-Loop time of 0.00983393 on 4 procs for 1 steps with 864 atoms
+Loop time of 0.0093472 on 4 procs for 1 steps with 864 atoms
 
 Minimization stats:
   Stopping criterion = energy tolerance
@@ -82,11 +82,11 @@ Minimization stats:
   Final line search alpha, max atom move = 1 1.80689e-14
   Iterations, force evaluations = 1 2
 
-Pair  time (%) = 0.00797921 (81.1396)
+Pair  time (%) = 0.00783795 (83.8535)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 0.00149757 (15.2286)
+Comm  time (%) = 0.00121826 (13.0334)
 Outpt time (%) = 0 (0)
-Other time (%) = 0.000357151 (3.63182)
+Other time (%) = 0.00029099 (3.11312)
 
 Nlocal:    216 ave 216 max 216 min
 Histogram: 4 0 0 0 0 0 0 0 0 0
@@ -108,13 +108,13 @@ Memory usage per processor = 23.0675 Mbytes
 Step step Pxx Pyy Pzz Pxy Pxz Pyz gamma PotEng 
        1            0 -4.8909426e-07 -4.890941e-07 -4.8909627e-07 1.0203176e-13 -1.3879622e-12 -8.8539776e-13            0   -1743.9897 
        2            0 -4.8909426e-07 -4.890941e-07 -4.8909627e-07 1.0203176e-13 -1.3879622e-12 -8.8539776e-13            0   -1743.9897 
-Loop time of 0.575954 on 4 procs for 1 steps with 864 atoms
+Loop time of 0.60242 on 4 procs for 1 steps with 864 atoms
 
-Pair  time (%) = 0.00268799 (0.466703)
+Pair  time (%) = 0.00265253 (0.440312)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000530005 (0.0920221)
+Comm  time (%) = 0.000416994 (0.0692198)
-Outpt time (%) = 0.00400174 (0.694802)
+Outpt time (%) = 0.00195378 (0.324322)
-Other time (%) = 0.568734 (98.7465)
+Other time (%) = 0.597397 (99.1661)
 
 Nlocal:    216 ave 216 max 216 min
 Histogram: 4 0 0 0 0 0 0 0 0 0
@@ -153,7 +153,7 @@ Memory usage per processor = 23.7542 Mbytes
 Step step Pxx Pyy Pzz Pxy Pxz Pyz gamma PotEng 
        2            1   -429.84615   -429.84615   -429.84615 1.6244616e-13 -2.4910642e-13 -7.3535979e-13        0.005   -1742.4738 
        4            1   -429.84615   -429.84615   -429.84615 -1.2399576e-13 -9.5902644e-13 -1.3896357e-12        0.005   -1742.4738 
-Loop time of 0.0153523 on 4 procs for 2 steps with 864 atoms
+Loop time of 0.0156686 on 4 procs for 2 steps with 864 atoms
 
 Minimization stats:
   Stopping criterion = energy tolerance
@@ -164,11 +164,11 @@ Minimization stats:
   Final line search alpha, max atom move = 1 1.42178e-14
   Iterations, force evaluations = 2 4
 
-Pair  time (%) = 0.0126073 (82.1197)
+Pair  time (%) = 0.0128669 (82.1186)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 0.0022223 (14.4753)
+Comm  time (%) = 0.00231802 (14.794)
 Outpt time (%) = 0 (0)
-Other time (%) = 0.000522733 (3.40491)
+Other time (%) = 0.000483751 (3.08739)
 
 Nlocal:    216 ave 216 max 216 min
 Histogram: 4 0 0 0 0 0 0 0 0 0
@@ -190,13 +190,13 @@ Memory usage per processor = 23.0675 Mbytes
 Step step Pxx Pyy Pzz Pxy Pxz Pyz gamma PotEng 
        4            1   -429.84615   -429.84615   -429.84615 -9.7213572e-14 -9.5902644e-13 -1.3896357e-12        0.005   -1742.4738 
        5            1   -429.84615   -429.84615   -429.84615 -9.7213572e-14 -9.5902644e-13 -1.3896357e-12        0.005   -1742.4738 
-Loop time of 0.590406 on 4 procs for 1 steps with 864 atoms
+Loop time of 1.44813 on 4 procs for 1 steps with 864 atoms
 
-Pair  time (%) = 0.00274575 (0.465061)
+Pair  time (%) = 0.00264525 (0.182667)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 0.00058037 (0.0983003)
+Comm  time (%) = 0.00540626 (0.373328)
-Outpt time (%) = 0.0134678 (2.28111)
+Outpt time (%) = 0.0249385 (1.72212)
-Other time (%) = 0.573612 (97.1555)
+Other time (%) = 1.41514 (97.7219)
 
 Nlocal:    216 ave 216 max 216 min
 Histogram: 4 0 0 0 0 0 0 0 0 0
@@ -235,7 +235,7 @@ Memory usage per processor = 23.7542 Mbytes
 Step step Pxx Pyy Pzz Pxy Pxz Pyz gamma PotEng 
        5            2    -778.0092    -778.0092    -778.0092 7.4220526e-13 1.122178e-12 -9.6027588e-13     0.010025   -1730.6001 
        6            2    -778.0092    -778.0092    -778.0092 2.027045e-13 5.1825031e-13 -9.2993731e-13     0.010025   -1730.6001 
-Loop time of 0.060119 on 4 procs for 1 steps with 864 atoms
+Loop time of 0.00842214 on 4 procs for 1 steps with 864 atoms
 
 Minimization stats:
   Stopping criterion = energy tolerance
@@ -246,11 +246,11 @@ Minimization stats:
   Final line search alpha, max atom move = 1 1.4759e-14
   Iterations, force evaluations = 1 2
 
-Pair  time (%) = 0.0116553 (19.387)
+Pair  time (%) = 0.00671756 (79.7608)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 0.0277966 (46.2359)
+Comm  time (%) = 0.00132638 (15.7488)
 Outpt time (%) = 0 (0)
-Other time (%) = 0.0206672 (34.3771)
+Other time (%) = 0.000378191 (4.49045)
 
 Nlocal:    216 ave 216 max 216 min
 Histogram: 4 0 0 0 0 0 0 0 0 0
@@ -272,13 +272,13 @@ Memory usage per processor = 23.0675 Mbytes
 Step step Pxx Pyy Pzz Pxy Pxz Pyz gamma PotEng 
        6            2    -778.0092    -778.0092    -778.0092 2.7752314e-13 5.1825031e-13 -9.2993731e-13     0.010025   -1730.6001 
        7            2    -778.0092    -778.0092    -778.0092 2.7752314e-13 5.1825031e-13 -9.2993731e-13     0.010025   -1730.6001 
-Loop time of 0.615686 on 4 procs for 1 steps with 864 atoms
+Loop time of 0.628792 on 4 procs for 1 steps with 864 atoms
 
-Pair  time (%) = 0.00230658 (0.374636)
+Pair  time (%) = 0.00227249 (0.361405)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000686169 (0.111448)
+Comm  time (%) = 0.000565886 (0.0899959)
-Outpt time (%) = 0.014639 (2.37767)
+Outpt time (%) = 0.0145682 (2.31686)
-Other time (%) = 0.598054 (97.1362)
+Other time (%) = 0.611385 (97.2317)
 
 Nlocal:    216 ave 216 max 216 min
 Histogram: 4 0 0 0 0 0 0 0 0 0
@@ -317,7 +317,7 @@ Memory usage per processor = 23.7542 Mbytes
 Step step Pxx Pyy Pzz Pxy Pxz Pyz gamma PotEng 
        7            3   -1113.9681   -1113.9681   -1113.9681 -7.697124e-13 -4.3806097e-13 1.4128091e-12  0.015075125   -1723.8495 
        8            3   -1113.9681   -1113.9681   -1113.9681 6.6266201e-13 4.7186976e-13 2.719048e-12  0.015075125   -1723.8495 
-Loop time of 0.0183592 on 4 procs for 1 steps with 864 atoms
+Loop time of 0.00792199 on 4 procs for 1 steps with 864 atoms
 
 Minimization stats:
   Stopping criterion = energy tolerance
@@ -328,11 +328,11 @@ Minimization stats:
   Final line search alpha, max atom move = 1 2.31482e-14
   Iterations, force evaluations = 1 2
 
-Pair  time (%) = 0.00894445 (48.7191)
+Pair  time (%) = 0.00636637 (80.3633)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 0.00900757 (49.0629)
+Comm  time (%) = 0.00122571 (15.4722)
 Outpt time (%) = 0 (0)
-Other time (%) = 0.000407219 (2.21806)
+Other time (%) = 0.000329912 (4.1645)
 
 Nlocal:    216 ave 216 max 216 min
 Histogram: 4 0 0 0 0 0 0 0 0 0
@@ -354,13 +354,13 @@ Memory usage per processor = 23.0675 Mbytes
 Step step Pxx Pyy Pzz Pxy Pxz Pyz gamma PotEng 
        8            3   -1113.9681   -1113.9681   -1113.9681 6.4417311e-13 5.3127209e-13 2.719048e-12  0.015075125   -1723.8495 
        9            3   -1113.9681   -1113.9681   -1113.9681 6.4417311e-13 5.3127209e-13 2.719048e-12  0.015075125   -1723.8495 
-Loop time of 0.539399 on 4 procs for 1 steps with 864 atoms
+Loop time of 0.559473 on 4 procs for 1 steps with 864 atoms
 
-Pair  time (%) = 0.00221151 (0.409995)
+Pair  time (%) = 0.00215465 (0.385121)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000580788 (0.107673)
+Comm  time (%) = 0.00045836 (0.081927)
-Outpt time (%) = 0.013225 (2.45181)
+Outpt time (%) = 0.0149583 (2.67363)
-Other time (%) = 0.523382 (97.0305)
+Other time (%) = 0.541902 (96.8593)
 
 Nlocal:    216 ave 216 max 216 min
 Histogram: 4 0 0 0 0 0 0 0 0 0

examples/USER/atc/cauchy_born/flying_cube.screen

@@ -106,7 +106,7 @@ Step Temp Pxx Pyy Pzz TotEng Lx Ly Lz
      480            0 -4.8910054e-07 -4.8910048e-07 -4.8910165e-07   -1743.9897    31.537365    31.537365    31.537365 
      490            0 -4.8910103e-07 -4.8910094e-07 -4.8910185e-07   -1743.9897    31.537365    31.537365    31.537365 
      500            0 -4.8910081e-07 -4.8910044e-07 -4.891017e-07   -1743.9897    31.537365    31.537365    31.537365 
-Loop time of 3.9743 on 4 procs for 500 steps with 864 atoms
+Loop time of 2.6583 on 4 procs for 500 steps with 864 atoms
 
 Minimization stats:
   Stopping criterion = max force evaluations
@@ -117,11 +117,11 @@ Minimization stats:
   Final line search alpha, max atom move = 1 1.74791e-14
   Iterations, force evaluations = 500 1000
 
-Pair  time (%) = 2.24396 (56.4617)
+Pair  time (%) = 2.20028 (82.7702)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 1.37063 (34.4873)
+Comm  time (%) = 0.405075 (15.2381)
-Outpt time (%) = 0.00599617 (0.150873)
+Outpt time (%) = 0.00386053 (0.145226)
-Other time (%) = 0.353717 (8.9001)
+Other time (%) = 0.0490846 (1.84647)
 
 Nlocal:    216 ave 216 max 216 min
 Histogram: 4 0 0 0 0 0 0 0 0 0
@@ -538,13 +538,13 @@ Step Temp Pxx Pyy Pzz TotEng Lx Ly Lz
     3480    160162.49    1803377.9 -4.8910193e-07 -4.8910309e-07    410741.67    31.537365    31.537365    31.537365 
     3490    160162.49    1803377.9 -4.8910055e-07 -4.8910166e-07    410741.67    31.537365    31.537365    31.537365 
     3500    160162.49    1803377.9 -4.8910204e-07 -4.8910346e-07    410741.67    31.537365    31.537365    31.537365 
-Loop time of 90.1652 on 4 procs for 3500 steps with 864 atoms
+Loop time of 86.704 on 4 procs for 3500 steps with 864 atoms
 
-Pair  time (%) = 5.38365 (5.97087)
+Pair  time (%) = 5.30349 (6.11678)
-Neigh time (%) = 0.103525 (0.114816)
+Neigh time (%) = 0.102296 (0.117983)
-Comm  time (%) = 3.40683 (3.77844)
+Comm  time (%) = 1.95494 (2.25473)
-Outpt time (%) = 1.42917 (1.58506)
+Outpt time (%) = 1.13595 (1.31014)
-Other time (%) = 79.8421 (88.5508)
+Other time (%) = 78.2073 (90.2004)
 
 Nlocal:    216 ave 216 max 216 min
 Histogram: 4 0 0 0 0 0 0 0 0 0

examples/USER/atc/cauchy_born/ftcb_constV.screen

@@ -28,7 +28,7 @@ region         box block 0 6 0 6 0 $c
 region         box block 0 6 0 6 0 6
 boundary       p p p
 pair_style     lj/cut 13.5
-read_data      ftcb_constV_setup.data
+read_data      ftcb_constV_setup.init
 Reading data file ...
   orthogonal box = (0 0 0) to (31.5374 31.5374 31.5374)
   1 by 2 by 2 MPI processor grid
@@ -181,13 +181,13 @@ Step Temp Press TotEng Lx Ly Lz
  ATC: computing bond matrix ...........done
  ATC: computing bond matrix ...........done
    10000   0.19513095     6.800965   -1742.9477    31.537365    31.537365    31.537365 
-Loop time of 63.5403 on 4 procs for 10000 steps with 864 atoms
+Loop time of 63.0111 on 4 procs for 10000 steps with 864 atoms
 
-Pair  time (%) = 13.9658 (21.9794)
+Pair  time (%) = 14.2887 (22.6765)
-Neigh time (%) = 0.0580555 (0.0913681)
+Neigh time (%) = 0.0612963 (0.0972785)
-Comm  time (%) = 4.97638 (7.83185)
+Comm  time (%) = 5.64765 (8.96293)
-Outpt time (%) = 0.00315738 (0.0049691)
+Outpt time (%) = 0.00296688 (0.0047085)
-Other time (%) = 44.5369 (70.0924)
+Other time (%) = 43.0105 (68.2586)
 
 Nlocal:    216 ave 223 max 212 min
 Histogram: 2 0 0 0 1 0 0 0 0 1
@@ -274,13 +274,13 @@ Step Temp Press TotEng Lx Ly Lz
  ATC: computing bond matrix ...........done
  ATC: computing bond matrix ...........done
    20000   0.19726939    5.6206257   -1743.0501    31.537365    31.537365    31.537365 
-Loop time of 64.7984 on 4 procs for 10000 steps with 864 atoms
+Loop time of 58.5387 on 4 procs for 10000 steps with 864 atoms
 
-Pair  time (%) = 14.2825 (22.0414)
+Pair  time (%) = 13.8989 (23.7432)
-Neigh time (%) = 0.0583839 (0.0901009)
+Neigh time (%) = 0.0561359 (0.0958954)
-Comm  time (%) = 6.29545 (9.71545)
+Comm  time (%) = 3.6625 (6.25654)
-Outpt time (%) = 0.00295156 (0.004555)
+Outpt time (%) = 0.00293058 (0.00500623)
-Other time (%) = 44.1591 (68.1485)
+Other time (%) = 40.9182 (69.8994)
 
 Nlocal:    216 ave 231 max 208 min
 Histogram: 1 1 1 0 0 0 0 0 0 1

examples/USER/atc/cauchy_born/in.ftcb_constV

@@ -19,7 +19,7 @@ lattice        fcc ${lattice_constant}
 region         box block 0 $c 0 $c 0 $c
 boundary       p p p
 pair_style     lj/cut 13.5  
-read_data      ftcb_constV_setup.data
+read_data      ftcb_constV_setup.init
 mass           1 39.95
 pair_coeff     1 1 0.238 3.405 
 # define region

examples/USER/atc/cauchy_born/in.read_xref

@@ -10,7 +10,7 @@ lattice        fcc ${lattice_constant}
 region         box block 0 $c 0 $c 0 $c
 boundary       p p p
 # the stretched configuration of the atoms
-read_data read_xref_1.data
+read_data read_xref_1.init
 mass         1 39.95
 pair_style lj/cut 13.5  
 pair_coeff 1 1 0.238 3.405 

examples/USER/atc/cauchy_born/read_xref.screen

@@ -16,7 +16,7 @@ region         box block 0 4 0 4 0 $c
 region         box block 0 4 0 4 0 4
 boundary       p p p
 # the stretched configuration of the atoms
-read_data read_xref_1.data
+read_data read_xref_1.init
 Reading data file ...
   orthogonal box = (-1.05125 -1.05125 -1.05125) to (22.0762 22.0762 22.0762)
   1 by 2 by 2 MPI processor grid
@@ -61,13 +61,13 @@ Memory usage per processor = 16.0674 Mbytes
 Step Volume TotEng 
        0    12370.307   -416.09102 
        1    12370.307   -416.09102 
-Loop time of 0.00215995 on 4 procs for 1 steps with 256 atoms
+Loop time of 0.00230527 on 4 procs for 1 steps with 256 atoms
 
-Pair  time (%) = 0.000487804 (22.584)
+Pair  time (%) = 0.000489831 (21.2483)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000238955 (11.063)
+Comm  time (%) = 0.000259221 (11.2447)
-Outpt time (%) = 0.00136787 (63.3286)
+Outpt time (%) = 0.00143802 (62.3798)
-Other time (%) = 6.53267e-05 (3.02445)
+Other time (%) = 0.000118196 (5.12721)
 
 Nlocal:    64 ave 64 max 64 min
 Histogram: 4 0 0 0 0 0 0 0 0 0

examples/USER/atc/drift_diffusion/convective_pulse.screen

@@ -113,23 +113,23 @@ Setting up run ...
 Memory usage per processor = 0.432198 Mbytes
 Step CPU AtC[1] AtC[2] AtC[3] AtC[4] AtC[5] 
     0       0   0.65909742          300 0.0054411845          300    10.091586 
-   10     3.1   0.65909742          300 0.0054411845          300    10.091586 
+   10       4   0.65909742          300 0.0054411845          300    10.091586 
-   20     6.1   0.65909742          300 0.0054411845          300    10.091586 
+   20       7   0.65909742          300 0.0054411845          300    10.091586 
-   30     9.1   0.65909742          300 0.0054411845          300    10.091586 
+   30      10   0.65909742          300 0.0054411845          300    10.091586 
    40      13   0.65909742          300 0.0054411845          300    10.091586 
    50      16   0.65909742          300 0.0054411845          300    10.091586 
-   60      20   0.65909742          300 0.0054411845          300    10.091586 
+   60      21   0.65909742          300 0.0054411845          300    10.091586 
-   70      23   0.65909742          300 0.0054411845          300    10.091586 
+   70      24   0.65909742          300 0.0054411845          300    10.091586 
-   80      26   0.65909742          300 0.0054411845          300    10.091586 
+   80      27   0.65909742          300 0.0054411845          300    10.091586 
-   90      29   0.65909742          300 0.0054411845          300    10.091586 
+   90      30   0.65909742          300 0.0054411845          300    10.091586 
-  100      32   0.65909742          300 0.0054411845          300    10.091586 
+  100      33   0.65909742          300 0.0054411845          300    10.091586 
-Loop time of 31.5941 on 4 procs for 100 steps with 0 atoms
+Loop time of 33.0507 on 4 procs for 100 steps with 0 atoms
 
 Pair  time (%) = 0 (0)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000305891 (0.000968189)
+Comm  time (%) = 0.000247061 (0.000747521)
-Outpt time (%) = 0.103175 (0.326564)
+Outpt time (%) = 0.112277 (0.339712)
-Other time (%) = 31.4907 (99.6725)
+Other time (%) = 32.9382 (99.6595)
 
 Nlocal:    0 ave 0 max 0 min
 Histogram: 4 0 0 0 0 0 0 0 0 0

examples/USER/atc/drift_diffusion/no_atoms_ddm.screen

@@ -78,17 +78,17 @@ Setting up run ...
 Memory usage per processor = 0.432198 Mbytes
 Step CPU AtC[1] AtC[2] AtC[3] AtC[4] AtC[5] 
     0       0   0.38734836          300 1.0987928e-07          300  0.011872454 
-   10     1.2    0.3873484    300.00003   0.42381602 1.1554067e+09  0.011872454 
+   10     1.6    0.3873484    300.00003   0.42381602 1.1554067e+09  0.011872454 
-   20     2.3   0.38734851    300.00011   0.84762424 2.3107922e+09  0.011872453 
+   20       3   0.38734851    300.00011   0.84762424 2.3107922e+09  0.011872453 
-   30     3.4   0.38734869    300.00025    1.2714314 3.4661766e+09  0.011872354 
+   30     4.4   0.38734869    300.00025    1.2714314 3.4661766e+09  0.011872354 
-   40     4.7   0.38734894    300.00045    1.6952106 4.6215141e+09  0.011870471 
+   40     5.9   0.38734894    300.00045    1.6952106 4.6215141e+09  0.011870471 
-Loop time of 4.68728 on 4 procs for 40 steps with 0 atoms
+Loop time of 5.88961 on 4 procs for 40 steps with 0 atoms
 
 Pair  time (%) = 0 (0)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 7.98702e-05 (0.00170398)
+Comm  time (%) = 6.78897e-05 (0.0011527)
-Outpt time (%) = 0.0345622 (0.737362)
+Outpt time (%) = 0.0357652 (0.607259)
-Other time (%) = 4.65264 (99.2609)
+Other time (%) = 5.85378 (99.3916)
 
 Nlocal:    0 ave 0 max 0 min
 Histogram: 4 0 0 0 0 0 0 0 0 0
@@ -117,17 +117,17 @@ Setting up run ...
 Memory usage per processor = 0.432198 Mbytes
 Step CPU AtC[1] AtC[2] AtC[3] AtC[4] AtC[5] 
    40       0   0.38734894    300.00045    1.6952106 4.6215141e+09  0.011870471 
-   50     7.1   0.38734927     300.0007     2.127197 5.798188e+09  0.012062369 
+   50     6.7   0.38734927     300.0007     2.127197 5.798188e+09  0.012062369 
    60      13   0.38734967    300.00101    2.5636712 6.9867833e+09   0.01226417 
-   70      19   0.38735014    300.00137    3.0038699 8.1852725e+09   0.01246759 
+   70      20   0.38735014    300.00137    3.0038699 8.1852725e+09   0.01246759 
-   80      25   0.38735069     300.0018    3.4468819 9.3912166e+09  0.012666742 
+   80      27   0.38735069     300.0018    3.4468819 9.3912166e+09  0.012666742 
-Loop time of 25.1053 on 4 procs for 40 steps with 0 atoms
+Loop time of 27.176 on 4 procs for 40 steps with 0 atoms
 
 Pair  time (%) = 0 (0)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 9.38773e-05 (0.000373935)
+Comm  time (%) = 9.42945e-05 (0.000346977)
-Outpt time (%) = 0.0351194 (0.139888)
+Outpt time (%) = 0.0827827 (0.304616)
-Other time (%) = 25.0701 (99.8597)
+Other time (%) = 27.0932 (99.695)
 
 Nlocal:    0 ave 0 max 0 min
 Histogram: 4 0 0 0 0 0 0 0 0 0

examples/USER/atc/drift_diffusion/null_material_ddm.screen

@@ -126,23 +126,23 @@ Setting up run ...
 Memory usage per processor = 0.432121 Mbytes
 Step CPU AtC[1] AtC[2] AtC[3] AtC[4] 
        0            0    94.264519           12    94.264519           20 
-     100     1.019752    94.267978    12.000392    94.299245    20.003477 
+     100     1.385848    94.267978    12.000392    94.299245    20.003477 
-     200    2.0215418    94.276498    12.001352    94.329947    20.006513 
+     200     3.728523    94.276498    12.001352    94.329947    20.006513 
-     300     3.019136    94.289291    12.002784    94.363814    20.009841 
+     300    4.9649229    94.289291    12.002784    94.363814    20.009841 
-     400    4.0338819    94.306379    12.004683    94.403041    20.013675 
+     400    6.0002849    94.306379    12.004683    94.403041    20.013675 
-     500    5.0431509    94.328129    12.007084    94.449527    20.018196 
+     500    7.0283771    94.328129    12.007084    94.449527    20.018196 
-     600     6.056844    94.355216    12.010055    94.505534    20.023614 
+     600      8.06024    94.355216    12.010055    94.505534    20.023614 
-     700     7.069896    94.388659      12.0137    94.573962    20.030199 
+     700     9.102725    94.388659      12.0137    94.573962    20.030199 
-     800       8.0767    94.429901     12.01817     94.65867     20.03831 
+     800    10.138825    94.429901     12.01817     94.65867     20.03831 
-     900     9.083087    94.480951    12.023673    94.764998    20.048448 
+     900    11.177388    94.480951    12.023673    94.764998    20.048448 
-    1000    10.089499    94.544631    12.030506    94.900724    20.061365 
+    1000     12.21275    94.544631    12.030506    94.900724    20.061365 
-Loop time of 10.0906 on 4 procs for 1000 steps with 0 atoms
+Loop time of 12.2113 on 4 procs for 1000 steps with 0 atoms
 
 Pair  time (%) = 0 (0)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 0.0014106 (0.0139794)
+Comm  time (%) = 0.00586259 (0.0480094)
-Outpt time (%) = 0.0271637 (0.269199)
+Outpt time (%) = 0.0275312 (0.225456)
-Other time (%) = 10.062 (99.7168)
+Other time (%) = 12.178 (99.7265)
 
 Nlocal:    0 ave 0 max 0 min
 Histogram: 4 0 0 0 0 0 0 0 0 0

examples/USER/atc/drift_diffusion/poisson1d_noatoms.screen

@@ -19,14 +19,14 @@ Setting up run ...
 Memory usage per processor = 0.416939 Mbytes
 Step CPU 
        0            0 
-       1  0.020424843 
+       1  0.039047003 
-Loop time of 0.0204527 on 4 procs for 1 steps with 0 atoms
+Loop time of 0.036565 on 4 procs for 1 steps with 0 atoms
 
 Pair  time (%) = 0 (0)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 4.52995e-06 (0.0221485)
+Comm  time (%) = 5.48363e-06 (0.0149969)
-Outpt time (%) = 0.00112778 (5.51409)
+Outpt time (%) = 0.00108153 (2.95782)
-Other time (%) = 0.0193204 (94.4638)
+Other time (%) = 0.035478 (97.0272)
 
 Nlocal:    0 ave 0 max 0 min
 Histogram: 4 0 0 0 0 0 0 0 0 0

examples/USER/atc/drift_diffusion/schrodinger-poisson2d_Jconstraint.screen

@@ -1,4 +1,5 @@
 LAMMPS (24 Aug 2013)
+log schrodinger-poisson2d_Jconstraint.log
 #variable iter equal 2 # need two for potential to affect density
 variable iter1 equal 4  # NOTE <<<<
 variable iter2 equal 25 # NOTE <<<<

examples/USER/atc/elastic/bar1d.screen

@@ -108,13 +108,13 @@ Step Temp E_pair E_mol TotEng Press
      800 9.9628095e-09   -4406.6663            0   -4406.6663   -1155.1871 
      900 1.1034555e-08   -4406.6659            0   -4406.6659    -1155.189 
     1000 1.2796459e-08   -4406.6655            0   -4406.6655    -1155.191 
-Loop time of 19.6955 on 4 procs for 1000 steps with 2304 atoms
+Loop time of 20.946 on 4 procs for 1000 steps with 2304 atoms
 
-Pair  time (%) = 5.91161 (30.015)
+Pair  time (%) = 6.10204 (29.1322)
-Neigh time (%) = 2.56621 (13.0294)
+Neigh time (%) = 2.6388 (12.5981)
-Comm  time (%) = 6.10149 (30.9791)
+Comm  time (%) = 6.81079 (32.5159)
-Outpt time (%) = 0.00123084 (0.00624931)
+Outpt time (%) = 0.00111789 (0.00533698)
-Other time (%) = 5.115 (25.9703)
+Other time (%) = 5.39328 (25.7485)
 
 Nlocal:    576 ave 864 max 288 min
 Histogram: 2 0 0 0 0 0 0 0 0 2
@@ -247,13 +247,13 @@ Step Temp E_pair E_mol TotEng Press
    10800 2.0914266e-09   -4406.6645            0   -4406.6645   -1155.1951 
    10900 5.1353017e-10   -4406.6645            0   -4406.6645   -1155.1951 
    11000 5.470711e-10   -4406.6645            0   -4406.6645    -1155.195 
-Loop time of 189.978 on 4 procs for 10000 steps with 2304 atoms
+Loop time of 202.252 on 4 procs for 10000 steps with 2304 atoms
 
-Pair  time (%) = 58.7997 (30.9507)
+Pair  time (%) = 60.2122 (29.7709)
-Neigh time (%) = 25.3649 (13.3514)
+Neigh time (%) = 25.8986 (12.8051)
-Comm  time (%) = 59.8944 (31.5269)
+Comm  time (%) = 64.0708 (31.6787)
-Outpt time (%) = 0.0364809 (0.0192026)
+Outpt time (%) = 0.0546121 (0.027002)
-Other time (%) = 45.8831 (24.1517)
+Other time (%) = 52.0157 (25.7183)
 
 Nlocal:    576 ave 864 max 288 min
 Histogram: 2 0 0 0 0 0 0 0 0 2

examples/USER/atc/elastic/bar1d_damped.screen

@@ -103,13 +103,13 @@ Setting up run ...
 Memory usage per processor = 65.7794 Mbytes
 Step CPU KinEng PotEng 
        0            0            0    -191.1377 
-Loop time of 1.12057e-05 on 4 procs for 0 steps with 2304 atoms
+Loop time of 0.0100747 on 4 procs for 0 steps with 2304 atoms
 
 Pair  time (%) = 0 (0)
 Neigh time (%) = 0 (0)
 Comm  time (%) = 0 (0)
 Outpt time (%) = 0 (0)
-Other time (%) = 1.12057e-05 (100)
+Other time (%) = 0.0100747 (100)
 
 Nlocal:    576 ave 864 max 288 min
 Histogram: 2 0 0 0 0 0 0 0 0 2
@@ -135,23 +135,23 @@ Setting up run ...
 Memory usage per processor = 65.7794 Mbytes
 Step CPU KinEng PotEng pe AtC[1] AtC[2] AtC[4] AtC[5] 
        0            0            0    -191.1377            0            0            0            0            0 
-     100    2.0183451 1.055851e-16    -191.1377 5.3847288e-08 5.5210093e-10 4.8838395e-10 5.5210086e-10 4.8838395e-10 
+     100    2.3514912 1.055851e-16    -191.1377 5.3847288e-08 5.5210093e-10 4.8838395e-10 5.5210086e-10 4.8838395e-10 
-     200    4.2201841 2.7309802e-13    -191.1377 1.505559e-06 1.1639949e-09 1.2827565e-09 1.1637935e-09 1.2827433e-09 
+     200    4.1970692 2.7309802e-13    -191.1377 1.505559e-06 1.1639949e-09 1.2827565e-09 1.1637935e-09 1.2827433e-09 
-     300    6.3240101 1.7311896e-11   -191.13769 8.8450898e-06 2.0715862e-09 2.022604e-09 2.0579272e-09 2.020558e-09 
+     300    6.1128652 1.7311896e-11   -191.13769 8.8450898e-06 2.0715862e-09 2.022604e-09 2.0579272e-09 2.020558e-09 
-     400    8.4582031 2.1239086e-10   -191.13768 2.6114181e-05 2.9481123e-09 2.7362141e-09 2.7703215e-09 2.6871501e-09 
+     400     8.028095 2.1239086e-10   -191.13768 2.6114181e-05 2.9481123e-09 2.7362141e-09 2.7703215e-09 2.6871501e-09 
-     500    10.312282 9.6058596e-10   -191.13765 5.1722206e-05 4.1041211e-09  3.33188e-09 3.253095e-09 2.9376729e-09 
+     500     9.874994 9.6058596e-10   -191.13765 5.1722206e-05 4.1041211e-09  3.33188e-09 3.253095e-09 2.9376729e-09 
-     600    12.162319 2.2037311e-09   -191.13762 8.020941e-05 5.6140713e-09 4.0767895e-09 3.5687157e-09 2.5638486e-09 
+     600    11.733627 2.2037311e-09   -191.13762 8.020941e-05 5.6140713e-09 4.0767895e-09 3.5687157e-09 2.5638486e-09 
-     700    15.486717 3.2720323e-09   -191.13759 0.00010864588 6.9461579e-09 5.4103466e-09 3.8327109e-09 1.9736115e-09 
+     700      13.7336 3.2720323e-09   -191.13759 0.00010864588 6.9461579e-09 5.4103466e-09 3.8327109e-09 1.9736115e-09 
-     800    17.873482 3.9667277e-09   -191.13756 0.0001382309 7.930912e-09 7.0706824e-09 4.1286537e-09 1.5663212e-09 
+     800    16.934835 3.9667277e-09   -191.13756 0.0001382309 7.930912e-09 7.0706824e-09 4.1286537e-09 1.5663212e-09 
-     900    19.719214 4.6276406e-09   -191.13753 0.00016977721   8.7852e-09 8.6120146e-09 4.3243149e-09 1.3090105e-09 
+     900    19.332207 4.6276406e-09   -191.13753 0.00016977721   8.7852e-09 8.6120146e-09 4.3243149e-09 1.3090105e-09 
-    1000    21.562076 5.4647857e-09    -191.1375 0.00020107009 9.4089083e-09 1.0142471e-08 4.111432e-09 1.1470431e-09 
+    1000    21.166519 5.4647857e-09    -191.1375 0.00020107009 9.4089083e-09 1.0142471e-08 4.111432e-09 1.1470431e-09 
-Loop time of 21.5633 on 4 procs for 1000 steps with 2304 atoms
+Loop time of 21.1678 on 4 procs for 1000 steps with 2304 atoms
 
-Pair  time (%) = 5.93099 (27.5049)
+Pair  time (%) = 5.94761 (28.0975)
-Neigh time (%) = 2.56718 (11.9053)
+Neigh time (%) = 2.58448 (12.2095)
-Comm  time (%) = 6.91764 (32.0805)
+Comm  time (%) = 6.71666 (31.7306)
-Outpt time (%) = 0.0132194 (0.0613047)
+Outpt time (%) = 0.0180666 (0.0853498)
-Other time (%) = 6.13433 (28.4479)
+Other time (%) = 5.90095 (27.8771)
 
 Nlocal:    576 ave 864 max 288 min
 Histogram: 2 0 0 0 0 0 0 0 0 2
@@ -186,33 +186,33 @@ Setting up run ...
 Memory usage per processor = 65.9847 Mbytes
 Step CPU KinEng PotEng pe AtC[1] AtC[2] AtC[4] AtC[5] 
     1000            0 5.4647857e-09    -191.1375 0.00020107009 9.4089083e-09            0 4.111432e-09 -8.9954275e-09 
-    1100     1.861932 6.3421646e-09   -191.13747 0.00022971709  8.75085e-09 1.4153048e-09 2.5767395e-09 -9.3569477e-09 
+    1100      1.85115 6.3421646e-09   -191.13747 0.00022971709  8.75085e-09 1.4153048e-09 2.5767395e-09 -9.3569477e-09 
-    1200    3.7063861 6.9778939e-09   -191.13745 0.00025458471 8.1727552e-09 3.1204783e-09 1.3697518e-09 -9.4201182e-09 
+    1200     3.688441 6.9778939e-09   -191.13745 0.00025458471 8.1727552e-09 3.1204783e-09 1.3697518e-09 -9.4201182e-09 
-    1300    5.5506911 7.1529752e-09   -191.13743 0.00027170434 7.5897544e-09 4.5095316e-09 6.3357843e-10 -9.4773618e-09 
+    1300    5.6639619 7.1529752e-09   -191.13743 0.00027170434 7.5897544e-09 4.5095316e-09 6.3357843e-10 -9.4773618e-09 
-    1400    7.3948052 6.6395813e-09   -191.13743 0.00027466413 6.747478e-09 5.4996207e-09 2.8850325e-10 -9.1651904e-09 
+    1400     7.781117 6.6395813e-09   -191.13743 0.00027466413 6.747478e-09 5.4996207e-09 2.8850325e-10 -9.1651904e-09 
-    1500     9.250102 5.6922363e-09   -191.13744 0.00026126097 6.2562137e-09 5.3958429e-09 7.4259589e-10 -8.7642657e-09 
+    1500    9.9710159 5.6922363e-09   -191.13744 0.00026126097 6.2562137e-09 5.3958429e-09 7.4259589e-10 -8.7642657e-09 
-    1600    12.320326 4.7135957e-09   -191.13747 0.00023620822 5.9708984e-09 4.7989197e-09 1.5108282e-09 -8.165151e-09 
+    1600    11.888718 4.7135957e-09   -191.13747 0.00023620822 5.9708984e-09 4.7989197e-09 1.5108282e-09 -8.165151e-09 
-    1700    14.562304 3.4710553e-09    -191.1375 0.00020618074 5.3956633e-09 4.5850559e-09 2.1370382e-09 -7.4317528e-09 
+    1700    13.727641 3.4710553e-09    -191.1375 0.00020618074 5.3956633e-09 4.5850559e-09 2.1370382e-09 -7.4317528e-09 
-    1800      16.4184 2.4145542e-09   -191.13753 0.0001751612 4.4014655e-09 4.6172904e-09 2.1438377e-09 -6.2667582e-09 
+    1800     15.69248 2.4145542e-09   -191.13753 0.0001751612 4.4014655e-09 4.6172904e-09 2.1438377e-09 -6.2667582e-09 
-    1900    18.266514 2.1438948e-09   -191.13756 0.00014569893 3.408323e-09 4.1360716e-09 1.4726957e-09 -4.5311799e-09 
+    1900    18.802654 2.1438948e-09   -191.13756 0.00014569893 3.408323e-09 4.1360716e-09 1.4726957e-09 -4.5311799e-09 
-    2000    20.121058 2.1864605e-09   -191.13758 0.00012155208 2.5555543e-09 3.2626157e-09 6.5555529e-10 -2.5834443e-09 
+    2000    21.004306 2.1864605e-09   -191.13758 0.00012155208 2.5555543e-09 3.2626157e-09 6.5555529e-10 -2.5834443e-09 
-    2100    21.963803 1.9032904e-09   -191.13759 0.00010654531 2.0211043e-09 2.3634891e-09 3.1602374e-10 -1.1813128e-09 
+    2100    22.999287 1.9032904e-09   -191.13759 0.00010654531 2.0211043e-09 2.3634891e-09 3.1602374e-10 -1.1813128e-09 
-    2200    23.806295 1.9875147e-09    -191.1376 0.00010189892 2.0066398e-09 1.5638553e-09 1.4805596e-10 -4.8955277e-10 
+    2200    24.848247 1.9875147e-09    -191.1376 0.00010189892 2.0066398e-09 1.5638553e-09 1.4805596e-10 -4.8955277e-10 
-    2300    25.648038 3.2414453e-09   -191.13759 0.00010629042 3.4949611e-09 6.0884607e-11 3.7071553e-10 -1.2166095e-09 
+    2300    26.763636 3.2414453e-09   -191.13759 0.00010629042 3.4949611e-09 6.0884607e-11 3.7071553e-10 -1.2166095e-09 
-    2400    27.491978 5.4666452e-09   -191.13758 0.00011815334 6.4739473e-09 -2.0744242e-09 1.1628627e-09 -3.4626277e-09 
+    2400    28.705316 5.4666452e-09   -191.13758 0.00011815334 6.4739473e-09 -2.0744242e-09 1.1628627e-09 -3.4626277e-09 
-    2500    29.352091 7.1143087e-09   -191.13756 0.00013705246 9.1384443e-09 -3.3784529e-09 2.1796903e-09 -5.9902478e-09 
+    2500    30.655643 7.1143087e-09   -191.13756 0.00013705246 9.1384443e-09 -3.3784529e-09 2.1796903e-09 -5.9902478e-09 
-    2600    32.196006 7.1885602e-09   -191.13754 0.00016288238 1.0502632e-08 -3.4468822e-09 3.4466305e-09 -8.0921646e-09 
+    2600    32.604953 7.1885602e-09   -191.13754 0.00016288238 1.0502632e-08 -3.4468822e-09 3.4466305e-09 -8.0921646e-09 
-    2700     34.33366 6.4420688e-09   -191.13751 0.00019390227 1.0708869e-08 -2.5391386e-09 4.4412335e-09 -9.5081141e-09 
+    2700    34.553524 6.4420688e-09   -191.13751 0.00019390227 1.0708869e-08 -2.5391386e-09 4.4412335e-09 -9.5081141e-09 
-    2800    36.155468 5.6029945e-09   -191.13748 0.00022551631 9.3553209e-09 7.5058192e-11 3.8587617e-09 -9.3943471e-09 
+    2800    36.497489 5.6029945e-09   -191.13748 0.00022551631 9.3553209e-09 7.5058192e-11 3.8587617e-09 -9.3943471e-09 
-    2900    37.977572 5.099105e-09   -191.13745 0.00025162655 6.936034e-09 3.8584367e-09 1.8989273e-09 -7.959387e-09 
+    2900    39.673867 5.099105e-09   -191.13745 0.00025162655 6.936034e-09 3.8584367e-09 1.8989273e-09 -7.959387e-09 
-    3000     39.81138 4.5349913e-09   -191.13743 0.00026783371 5.1180916e-09 6.6034959e-09 6.6351749e-10 -7.0089177e-09 
+    3000    42.142435 4.5349913e-09   -191.13743 0.00026783371 5.1180916e-09 6.6034959e-09 6.6351749e-10 -7.0089177e-09 
-Loop time of 39.8127 on 4 procs for 2000 steps with 2304 atoms
+Loop time of 42.1438 on 4 procs for 2000 steps with 2304 atoms
 
-Pair  time (%) = 11.79 (29.6136)
+Pair  time (%) = 12.0534 (28.6007)
-Neigh time (%) = 5.08139 (12.7633)
+Neigh time (%) = 5.25867 (12.4779)
-Comm  time (%) = 11.8914 (29.8683)
+Comm  time (%) = 13.2095 (31.344)
-Outpt time (%) = 0.0706764 (0.177523)
+Outpt time (%) = 0.171758 (0.407553)
-Other time (%) = 10.9792 (27.5773)
+Other time (%) = 11.4504 (27.1698)
 
 Nlocal:    576 ave 864 max 288 min
 Histogram: 2 0 0 0 0 0 0 0 0 2
@@ -233,33 +233,33 @@ Setting up run ...
 Memory usage per processor = 65.9847 Mbytes
 Step CPU KinEng PotEng pe AtC[1] AtC[2] AtC[4] AtC[5] 
     3000            0 4.5349913e-09   -191.13743 0.00026783371 5.1180916e-09            0 6.6351749e-10 -1.3612414e-08 
-    3100    1.8402469 3.1627635e-09   -191.13743 0.00027166541 3.3508276e-09 1.5163376e-09 2.9822385e-10 -1.3169543e-08 
+    3100    1.9678061 3.1627635e-09   -191.13743 0.00027166541 3.3508276e-09 1.5163376e-09 2.9822385e-10 -1.3169543e-08 
-    3200     3.665036 2.1305486e-09   -191.13744 0.00026502967 2.292755e-09 1.9348144e-09 2.9322733e-10 -1.2923953e-08 
+    3200    3.9186862 2.1305486e-09   -191.13744 0.00026502967 2.292755e-09 1.9348144e-09 2.9322733e-10 -1.2923953e-08 
-    3300    5.4898939 1.7622321e-09   -191.13745 0.00025028487 2.1709597e-09 1.2092749e-09 5.6848039e-10 -1.3098658e-08 
+    3300     5.876344 1.7622321e-09   -191.13745 0.00025028487 2.1709597e-09 1.2092749e-09 5.6848039e-10 -1.3098658e-08 
-    3400    7.3130159 1.4627886e-09   -191.13747 0.00022947204 2.0542491e-09 2.4241837e-10 7.6881831e-10 -1.3269991e-08 
+    3400     7.819171 1.4627886e-09   -191.13747 0.00022947204 2.0542491e-09 2.4241837e-10 7.6881831e-10 -1.3269991e-08 
-    3500     9.149426 1.1457596e-09   -191.13749 0.0002071953 1.7022137e-09 -6.8412058e-10 6.5328081e-10 -1.3186597e-08 
+    3500    9.7762361 1.1457596e-09   -191.13749 0.0002071953 1.7022137e-09 -6.8412058e-10 6.5328081e-10 -1.3186597e-08 
-    3600    10.971965 1.5322847e-09   -191.13751 0.00018851151 1.9578951e-09 -2.5376549e-09 5.0945853e-10 -1.3161338e-08 
+    3600    11.749427 1.5322847e-09   -191.13751 0.00018851151 1.9578951e-09 -2.5376549e-09 5.0945853e-10 -1.3161338e-08 
-    3700    12.792719 2.7199727e-09   -191.13753 0.00017501297 2.8551124e-09 -5.3147303e-09 3.5995471e-10 -1.317891e-08 
+    3700    15.719464 2.7199727e-09   -191.13753 0.00017501297 2.8551124e-09 -5.3147303e-09 3.5995471e-10 -1.317891e-08 
-    3800    14.613722 3.8255198e-09   -191.13754 0.00016517255 3.776711e-09 -7.8091811e-09 1.9270828e-10 -1.3125415e-08 
+    3800    18.477447 3.8255198e-09   -191.13754 0.00016517255 3.776711e-09 -7.8091811e-09 1.9270828e-10 -1.3125415e-08 
-    3900    16.431634 4.7080092e-09   -191.13754 0.00015798858 4.6102461e-09 -9.4550009e-09 1.2287245e-10 -1.3138835e-08 
+    3900    20.447087 4.7080092e-09   -191.13754 0.00015798858 4.6102461e-09 -9.4550009e-09 1.2287245e-10 -1.3138835e-08 
-    4000    19.101314 5.3603485e-09   -191.13755 0.00015424854 5.3157594e-09 -1.0203778e-08 1.5542087e-10 -1.3330611e-08 
+    4000    22.501744 5.3603485e-09   -191.13755 0.00015424854 5.3157594e-09 -1.0203778e-08 1.5542087e-10 -1.3330611e-08 
-    4100      21.0605 5.3407666e-09   -191.13755 0.00015459539 5.6318354e-09 -1.0223896e-08 3.9327183e-10 -1.3777619e-08 
+    4100    24.489366 5.3407666e-09   -191.13755 0.00015459539 5.6318354e-09 -1.0223896e-08 3.9327183e-10 -1.3777619e-08 
-    4200    22.871048 4.5200859e-09   -191.13754  0.000158412 5.2283097e-09 -9.7612848e-09 7.3695415e-10 -1.4260955e-08 
+    4200    26.376354 4.5200859e-09   -191.13754  0.000158412 5.2283097e-09 -9.7612848e-09 7.3695415e-10 -1.4260955e-08 
-    4300      24.6822 3.248288e-09   -191.13754 0.00016494668 4.2434602e-09 -9.1569844e-09 1.0215962e-09 -1.4755402e-08 
+    4300    28.405007 3.248288e-09   -191.13754 0.00016494668 4.2434602e-09 -9.1569844e-09 1.0215962e-09 -1.4755402e-08 
-    4400     26.49271 1.9718426e-09   -191.13753 0.00017370613 3.0004575e-09 -8.5412539e-09 1.0485714e-09 -1.5191473e-08 
+    4400    30.344933 1.9718426e-09   -191.13753 0.00017370613 3.0004575e-09 -8.5412539e-09 1.0485714e-09 -1.5191473e-08 
-    4500     28.31319 1.0175326e-09   -191.13752 0.00018301345 1.8277045e-09 -8.0355833e-09 8.1451769e-10 -1.5385018e-08 
+    4500    32.295046 1.0175326e-09   -191.13752 0.00018301345 1.8277045e-09 -8.0355833e-09 8.1451769e-10 -1.5385018e-08 
-    4600    30.127812 4.528091e-10   -191.13751 0.00019011125 8.8800708e-10 -7.698949e-09 4.3848726e-10 -1.5198592e-08 
+    4600    34.224974 4.528091e-10   -191.13751 0.00019011125 8.8800708e-10 -7.698949e-09 4.3848726e-10 -1.5198592e-08 
-    4700    31.951896 1.813047e-10   -191.13751 0.00019345531 3.2820899e-10 -7.6270177e-09 1.6240525e-10 -1.4863017e-08 
+    4700    36.382623 1.813047e-10   -191.13751 0.00019345531 3.2820899e-10 -7.6270177e-09 1.6240525e-10 -1.4863017e-08 
-    4800    33.776651 1.0257178e-10   -191.13751 0.00019385828 1.3812287e-10 -7.7900766e-09 5.3812979e-11 -1.4605952e-08 
+    4800    38.987805 1.0257178e-10   -191.13751 0.00019385828 1.3812287e-10 -7.7900766e-09 5.3812979e-11 -1.4605952e-08 
-    4900    35.770471 1.9853801e-10   -191.13751 0.00019285378 1.955715e-10 -8.0515951e-09 1.5537909e-11 -1.4450335e-08 
+    4900    42.005577 1.9853801e-10   -191.13751 0.00019285378 1.955715e-10 -8.0515951e-09 1.5537909e-11 -1.4450335e-08 
-    5000    37.839591 4.4499498e-10   -191.13751 0.00019101535 4.6651548e-10 -8.4263349e-09 3.2542828e-11 -1.4479894e-08 
+    5000    44.730412 4.4499498e-10   -191.13751 0.00019101535 4.6651548e-10 -8.4263349e-09 3.2542828e-11 -1.4479894e-08 
-Loop time of 37.8409 on 4 procs for 2000 steps with 2304 atoms
+Loop time of 44.7318 on 4 procs for 2000 steps with 2304 atoms
 
-Pair  time (%) = 11.5431 (30.5044)
+Pair  time (%) = 12.3213 (27.545)
-Neigh time (%) = 4.98994 (13.1866)
+Neigh time (%) = 5.4119 (12.0986)
-Comm  time (%) = 11.3067 (29.8797)
+Comm  time (%) = 14.5118 (32.4418)
-Outpt time (%) = 0.0703517 (0.185915)
+Outpt time (%) = 0.0807205 (0.180455)
-Other time (%) = 9.93075 (26.2434)
+Other time (%) = 12.406 (27.7342)
 
 Nlocal:    576 ave 864 max 288 min
 Histogram: 2 0 0 0 0 0 0 0 0 2
@@ -280,33 +280,33 @@ Setting up run ...
 Memory usage per processor = 65.9847 Mbytes
 Step CPU KinEng PotEng pe AtC[1] AtC[2] AtC[4] AtC[5] 
     5000            0 4.4499498e-10   -191.13751 0.00019101535 4.6651548e-10            0 3.2542828e-11 -6.0535591e-09 
-    5100     2.015487 7.7530221e-10   -191.13751 0.00018808779 8.8219827e-10 -5.1894954e-10 1.1477898e-10 -6.2656816e-09 
+    5100    2.0272679 7.7530221e-10   -191.13751 0.00018808779 8.8219827e-10 -5.1894954e-10 1.1477898e-10 -6.2656816e-09 
-    5200    3.8598218 1.0914185e-09   -191.13752 0.00018469909 1.3356438e-09 -1.1167463e-09 2.5090286e-10 -6.5437879e-09 
+    5200     3.933274 1.0914185e-09   -191.13752 0.00018469909 1.3356438e-09 -1.1167463e-09 2.5090286e-10 -6.5437879e-09 
-    5300     5.707531 1.3329143e-09   -191.13752 0.00018160964 1.7365431e-09 -1.6964741e-09 4.0718828e-10 -6.8217529e-09 
+    5300     5.838454 1.3329143e-09   -191.13752 0.00018160964 1.7365431e-09 -1.6964741e-09 4.0718828e-10 -6.8217529e-09 
-    5400    7.5542469 1.504171e-09   -191.13752 0.00017917616 1.9911092e-09 -2.1593835e-09 4.9328931e-10 -7.0385998e-09 
+    5400    7.7461629 1.504171e-09   -191.13752 0.00017917616 1.9911092e-09 -2.1593835e-09 4.9328931e-10 -7.0385998e-09 
-    5500     9.395402 1.594802e-09   -191.13752 0.00017766571 2.0494572e-09 -2.4260642e-09 4.6275872e-10 -7.138857e-09 
+    5500      9.67012 1.594802e-09   -191.13752 0.00017766571 2.0494572e-09 -2.4260642e-09 4.6275872e-10 -7.138857e-09 
-    5600    11.223754 1.5743105e-09   -191.13752 0.00017717238 1.929034e-09 -2.4892277e-09 3.6487504e-10 -7.1146385e-09 
+    5600     11.57832 1.5743105e-09   -191.13752 0.00017717238 1.929034e-09 -2.4892277e-09 3.6487504e-10 -7.1146385e-09 
-    5700    13.052911 1.4221294e-09   -191.13752 0.00017729486 1.6665332e-09 -2.3656166e-09 2.5500829e-10 -6.9804167e-09 
+    5700    13.483264 1.4221294e-09   -191.13752 0.00017729486 1.6665332e-09 -2.3656166e-09 2.5500829e-10 -6.9804167e-09 
-    5800    14.880237 1.1720493e-09   -191.13752 0.00017753363 1.3116581e-09 -2.0608866e-09 1.5433624e-10 -6.7800184e-09 
+    5800    16.517638 1.1720493e-09   -191.13752 0.00017753363 1.3116581e-09 -2.0608866e-09 1.5433624e-10 -6.7800184e-09 
-    5900    17.325101 8.6077652e-10   -191.13752 0.00017794528 9.2235699e-10 -1.6102419e-09 7.7989231e-11 -6.5963868e-09 
+    5900    18.603953 8.6077652e-10   -191.13752 0.00017794528 9.2235699e-10 -1.6102419e-09 7.7989231e-11 -6.5963868e-09 
-    6000    19.223743 5.2708656e-10   -191.13752 0.0001789751 5.4942864e-10 -1.0882941e-09 3.5646667e-11 -6.4862104e-09 
+    6000    20.705212 5.2708656e-10   -191.13752 0.0001789751 5.4942864e-10 -1.0882941e-09 3.5646667e-11 -6.4862104e-09 
-    6100    21.068144 2.325476e-10   -191.13752 0.0001807569 2.4150687e-10 -5.8295363e-10 1.6542883e-11 -6.4439488e-09 
+    6100     22.60226 2.325476e-10   -191.13752 0.0001807569 2.4150687e-10 -5.8295363e-10 1.6542883e-11 -6.4439488e-09 
-    6200    22.941933 4.6103001e-11   -191.13752 0.00018302227 5.3284568e-11 -2.125555e-10 9.264294e-12 -6.4611762e-09 
+    6200    24.500658 4.6103001e-11   -191.13752 0.00018302227 5.3284568e-11 -2.125555e-10 9.264294e-12 -6.4611762e-09 
-    6300     24.81627 1.6246443e-11   -191.13752 0.00018541173 2.4386805e-11 -8.566705e-11 9.9387033e-12 -6.5339312e-09 
+    6300    26.400498 1.6246443e-11   -191.13752 0.00018541173 2.4386805e-11 -8.566705e-11 9.9387033e-12 -6.5339312e-09 
-    6400    26.683148 1.4744476e-10   -191.13751 0.00018750725 1.5460292e-10 -2.1854704e-10 1.2454671e-11 -6.6323029e-09 
+    6400    28.302093 1.4744476e-10   -191.13751 0.00018750725 1.5460292e-10 -2.1854704e-10 1.2454671e-11 -6.6323029e-09 
-    6500    28.509939 4.0670554e-10   -191.13751 0.00018887546 4.1540944e-10 -5.5265965e-10 2.0454523e-11 -6.7446848e-09 
+    6500    30.212429 4.0670554e-10   -191.13751 0.00018887546 4.1540944e-10 -5.5265965e-10 2.0454523e-11 -6.7446848e-09 
-    6600    30.326663 7.1997609e-10   -191.13751 0.00018914788 7.4785363e-10 -9.9312474e-10 4.429436e-11 -6.8751447e-09 
+    6600    32.111596 7.1997609e-10   -191.13751 0.00018914788 7.4785363e-10 -9.9312474e-10 4.429436e-11 -6.8751447e-09 
-    6700    32.143061 1.011863e-09   -191.13751 0.00018817658 1.080257e-09 -1.4281411e-09 8.7264316e-11 -7.0103089e-09 
+    6700    34.188556 1.011863e-09   -191.13751 0.00018817658 1.080257e-09 -1.4281411e-09 8.7264316e-11 -7.0103089e-09 
-    6800    33.959997 1.2214055e-09   -191.13751 0.00018635915 1.3481402e-09 -1.7820613e-09 1.4383303e-10 -7.1419056e-09 
+    6800    37.400927 1.2214055e-09   -191.13751 0.00018635915 1.3481402e-09 -1.7820613e-09 1.4383303e-10 -7.1419056e-09 
-    6900    35.781549 1.3150127e-09   -191.13752 0.00018434046 1.5093341e-09 -2.0332173e-09 2.0695782e-10 -7.2501404e-09 
+    6900    39.786408 1.3150127e-09   -191.13752 0.00018434046 1.5093341e-09 -2.0332173e-09 2.0695782e-10 -7.2501404e-09 
-    7000    37.614166 1.2853182e-09   -191.13752 0.0001825143 1.5377643e-09 -2.1694031e-09 2.6084212e-10 -7.2971336e-09 
+    7000    41.642056 1.2853182e-09   -191.13752 0.0001825143 1.5377643e-09 -2.1694031e-09 2.6084212e-10 -7.2971336e-09 
-Loop time of 37.6155 on 4 procs for 2000 steps with 2304 atoms
+Loop time of 41.6433 on 4 procs for 2000 steps with 2304 atoms
 
-Pair  time (%) = 11.5713 (30.7621)
+Pair  time (%) = 12.1379 (29.1473)
-Neigh time (%) = 4.99228 (13.2719)
+Neigh time (%) = 5.29516 (12.7155)
-Comm  time (%) = 11.2439 (29.8916)
+Comm  time (%) = 13.1153 (31.4944)
-Outpt time (%) = 0.0705782 (0.187631)
+Outpt time (%) = 0.0813919 (0.19545)
-Other time (%) = 9.73741 (25.8867)
+Other time (%) = 11.0136 (26.4473)
 
 Nlocal:    576 ave 864 max 288 min
 Histogram: 2 0 0 0 0 0 0 0 0 2
@@ -342,33 +342,33 @@ Setting up run ...
 Memory usage per processor = 67.816 Mbytes
 Step CPU KinEng PotEng pe AtC[1] AtC[2] AtC[4] AtC[5] 
     7000            0 1.2853182e-09   -191.13752 0.0001825143 1.5377643e-09            0 2.6084212e-10 -5.1277305e-09 
-    7100    2.2708781 2.8900693e-05    -191.1374 0.00029858743 1.4261761e-09 -1.2147479e-11 2.7859112e-10 -5.084773e-09 
+    7100    2.4240022 2.8900693e-05    -191.1374 0.00029858743 1.4261761e-09 -1.2147479e-11 2.7859112e-10 -5.084773e-09 
-    7200    4.1846969 3.8729132e-06   -191.13735 0.00035026315 1.1959825e-09 8.5346681e-11 2.5313035e-10 -4.9584953e-09 
+    7200    4.3281631 3.8729132e-06   -191.13735 0.00035026315 1.1959825e-09 8.5346681e-11 2.5313035e-10 -4.9584953e-09 
-    7300    6.0001931 1.8800545e-06   -191.13737 0.00033374421 8.9086282e-10 2.6798238e-10 2.0084282e-10 -4.7692463e-09 
+    7300     6.236706 1.8800545e-06   -191.13737 0.00033374421 8.9086282e-10 2.6798238e-10 2.0084282e-10 -4.7692463e-09 
-    7400     7.814976 1.2465603e-05   -191.13743 0.00026905846 5.6202827e-10 5.0489219e-10 1.2878585e-10 -4.5511096e-09 
+    7400     8.149369 1.2465603e-05   -191.13743 0.00026905846 5.6202827e-10 5.0489219e-10 1.2878585e-10 -4.5511096e-09 
-    7500     9.642642 1.6302004e-05   -191.13751 0.00018825521 2.7560343e-10 7.5207256e-10 5.6947859e-11 -4.362424e-09 
+    7500    10.145284 1.6302004e-05   -191.13751 0.00018825521 2.7560343e-10 7.5207256e-10 5.6947859e-11 -4.362424e-09 
-    7600    11.458371 9.462492e-06   -191.13758 0.00012203988 8.4877212e-11 9.6782588e-10 1.2617608e-11 -4.2488454e-09 
+    7600     12.05617 9.462492e-06   -191.13758 0.00012203988 8.4877212e-11 9.6782588e-10 1.2617608e-11 -4.2488454e-09 
-    7700     13.27432 1.652815e-06   -191.13761 8.983678e-05 1.0099314e-11 1.1176649e-09 1.4916363e-12 -4.2369828e-09 
+    7700    13.966913 1.652815e-06   -191.13761 8.983678e-05 1.0099314e-11 1.1176649e-09 1.4916363e-12 -4.2369828e-09 
-    7800    15.101984 3.0576696e-07   -191.13761 9.5622171e-05 5.1427813e-11 1.1674588e-09 1.7611923e-11 -4.3302492e-09 
+    7800    15.888872 3.0576696e-07   -191.13761 9.5622171e-05 5.1427813e-11 1.1674588e-09 1.7611923e-11 -4.3302492e-09 
-    7900    16.923975 3.2769295e-06   -191.13757 0.00012962457 1.905123e-10 1.1057791e-09 4.8229373e-11 -4.4960207e-09 
+    7900    17.819243 3.2769295e-06   -191.13757 0.00012962457 1.905123e-10 1.1057791e-09 4.8229373e-11 -4.4960207e-09 
-    8000    19.485289 4.7862796e-06   -191.13753 0.00017458341 3.9524144e-10 9.4866146e-10 7.7382429e-11 -4.6918777e-09 
+    8000     19.76011 4.7862796e-06   -191.13753 0.00017458341 3.9524144e-10 9.4866146e-10 7.7382429e-11 -4.6918777e-09 
-    8100    21.332776 3.053451e-06   -191.13749 0.0002132668 6.2989738e-10 7.2412128e-10 9.7353436e-11 -4.8834384e-09 
+    8100    21.686627 3.053451e-06   -191.13749 0.0002132668 6.2989738e-10 7.2412128e-10 9.7353436e-11 -4.8834384e-09 
-    8200    23.306073 6.6180189e-07   -191.13747 0.00023418416 8.5464089e-10 4.6942869e-10 1.1187579e-10 -5.0480909e-09 
+    8200    25.011452 6.6180189e-07   -191.13747 0.00023418416 8.5464089e-10 4.6942869e-10 1.1187579e-10 -5.0480909e-09 
-    8300    25.131902 3.8749151e-08   -191.13747 0.00023409933 1.0268939e-09 2.3847444e-10 1.2118338e-10 -5.1639054e-09 
+    8300    27.401368 3.8749151e-08   -191.13747 0.00023409933 1.0268939e-09 2.3847444e-10 1.2118338e-10 -5.1639054e-09 
-    8400     26.95734 8.4692564e-07   -191.13748 0.0002174539 1.1122547e-09 8.8553407e-11 1.2219947e-10 -5.2187642e-09 
+    8400    29.285062 8.4692564e-07   -191.13748 0.0002174539 1.1122547e-09 8.8553407e-11 1.2219947e-10 -5.2187642e-09 
-    8500    28.793713 1.392235e-06   -191.13751 0.00019325807 1.0989984e-09 5.0075535e-11 1.2293818e-10 -5.2142527e-09 
+    8500    31.174187 1.392235e-06   -191.13751 0.00019325807 1.0989984e-09 5.0075535e-11 1.2293818e-10 -5.2142527e-09 
-    8600    30.618852 9.7349899e-07   -191.13753 0.00017111327 9.8587453e-10 1.1774103e-10 1.2176493e-10 -5.1569143e-09 
+    8600    33.041403 9.7349899e-07   -191.13753 0.00017111327 9.8587453e-10 1.1774103e-10 1.2176493e-10 -5.1569143e-09 
-    8700    32.445868 2.5296847e-07   -191.13754 0.00015789511 7.9484552e-10 2.5817073e-10 1.115647e-10 -5.0569238e-09 
+    8700    34.897796 2.5296847e-07   -191.13754 0.00015789511 7.9484552e-10 2.5817073e-10 1.115647e-10 -5.0569238e-09 
-    8800    34.270996 2.7539795e-09   -191.13755 0.00015589656 5.6635936e-10 4.2847179e-10 9.4176389e-11 -4.9223096e-09 
+    8800     36.73926 2.7539795e-09   -191.13755 0.00015589656 5.6635936e-10 4.2847179e-10 9.4176389e-11 -4.9223096e-09 
-    8900    36.093657 2.1445555e-07   -191.13754 0.00016310107 3.4009702e-10 5.9208385e-10 7.0443075e-11 -4.7692236e-09 
+    8900    38.590676 2.1445555e-07   -191.13754 0.00016310107 3.4009702e-10 5.9208385e-10 7.0443075e-11 -4.7692236e-09 
-    9000    38.459683 4.0126555e-07   -191.13753 0.00017495305 1.5426703e-10 7.172267e-10 4.3117956e-11 -4.6253241e-09 
+    9000    40.467519 4.0126555e-07   -191.13753 0.00017495305 1.5426703e-10 7.172267e-10 4.3117956e-11 -4.6253241e-09 
-Loop time of 38.461 on 4 procs for 2000 steps with 2304 atoms
+Loop time of 40.4688 on 4 procs for 2000 steps with 2304 atoms
 
-Pair  time (%) = 11.5949 (30.1471)
+Pair  time (%) = 12.0201 (29.7022)
-Neigh time (%) = 5.03514 (13.0916)
+Neigh time (%) = 5.21005 (12.8742)
-Comm  time (%) = 11.5027 (29.9074)
+Comm  time (%) = 12.6976 (31.3763)
-Outpt time (%) = 0.101439 (0.263745)
+Outpt time (%) = 0.0742641 (0.183509)
-Other time (%) = 10.2268 (26.5902)
+Other time (%) = 10.4668 (25.8638)
 
 Nlocal:    576 ave 864 max 288 min
 Histogram: 2 0 0 0 0 0 0 0 0 2

examples/USER/atc/elastic/bar1d_flux.screen

@@ -119,13 +119,13 @@ Step myTemp myPres PotEng
      800 1.3218953e-08  -0.02139071   -4509.8852 
      900 1.6753544e-08 -0.026203391   -4509.8852 
     1000 2.0559423e-08 -0.031228823   -4509.8852 
-Loop time of 22.401 on 4 procs for 1000 steps with 2304 atoms
+Loop time of 24.1164 on 4 procs for 1000 steps with 2304 atoms
 
-Pair  time (%) = 5.92745 (26.4607)
+Pair  time (%) = 6.2026 (25.7194)
-Neigh time (%) = 2.61159 (11.6584)
+Neigh time (%) = 2.63126 (10.9107)
-Comm  time (%) = 6.5556 (29.2648)
+Comm  time (%) = 7.4789 (31.0117)
-Outpt time (%) = 0.0144683 (0.0645879)
+Outpt time (%) = 0.0113449 (0.0470423)
-Other time (%) = 7.29186 (32.5515)
+Other time (%) = 7.79232 (32.3112)
 
 Nlocal:    576 ave 864 max 288 min
 Histogram: 2 0 0 0 0 0 0 0 0 2
@@ -258,13 +258,13 @@ Step myTemp myPres PotEng
    10800 1.684499e-08 -0.040493081   -4509.8852 
    10900 1.2305474e-08 -0.041691151   -4509.8851 
    11000 1.1330272e-08 -0.040137729   -4509.8851 
-Loop time of 209.077 on 4 procs for 10000 steps with 2304 atoms
+Loop time of 226.828 on 4 procs for 10000 steps with 2304 atoms
 
-Pair  time (%) = 58.372 (27.9189)
+Pair  time (%) = 61.0718 (26.9243)
-Neigh time (%) = 25.3886 (12.1432)
+Neigh time (%) = 25.8663 (11.4035)
-Comm  time (%) = 59.3392 (28.3815)
+Comm  time (%) = 65.2721 (28.7761)
-Outpt time (%) = 0.11328 (0.0541809)
+Outpt time (%) = 0.107786 (0.047519)
-Other time (%) = 65.8637 (31.5022)
+Other time (%) = 74.5096 (32.8486)
 
 Nlocal:    576 ave 864 max 288 min
 Histogram: 2 0 0 0 0 0 0 0 0 2

examples/USER/atc/elastic/bar1d_frac_step.screen

@@ -107,13 +107,13 @@ Step Temp E_pair E_mol TotEng Press
      800 9.5474556e-09   -4509.8852            0   -4509.8852    26.923147 
      900 1.2412323e-08   -4509.8852            0   -4509.8852    26.917542 
     1000 1.5423223e-08   -4509.8852            0   -4509.8852    26.911973 
-Loop time of 20.9063 on 4 procs for 1000 steps with 2304 atoms
+Loop time of 21.3635 on 4 procs for 1000 steps with 2304 atoms
 
-Pair  time (%) = 5.92352 (28.3337)
+Pair  time (%) = 5.95322 (27.8664)
-Neigh time (%) = 2.57525 (12.3181)
+Neigh time (%) = 2.57637 (12.0597)
-Comm  time (%) = 6.14411 (29.3888)
+Comm  time (%) = 6.07497 (28.4363)
-Outpt time (%) = 0.000962973 (0.00460614)
+Outpt time (%) = 0.000824273 (0.00385833)
-Other time (%) = 6.26243 (29.9548)
+Other time (%) = 6.75807 (31.6338)
 
 Nlocal:    576 ave 864 max 288 min
 Histogram: 2 0 0 0 0 0 0 0 0 2
@@ -203,13 +203,13 @@ Step Temp E_pair E_mol TotEng Press
     4800 1.8690218e-08   -4509.8853            0   -4509.8853    26.908349 
     4900 1.9317873e-08   -4509.8852            0   -4509.8852    26.905059 
     5000 1.8273072e-08   -4509.8851            0   -4509.8851    26.904542 
-Loop time of 102.163 on 4 procs for 5000 steps with 2304 atoms
+Loop time of 106.247 on 4 procs for 5000 steps with 2304 atoms
 
-Pair  time (%) = 29.2862 (28.6663)
+Pair  time (%) = 30.1879 (28.413)
-Neigh time (%) = 12.7956 (12.5247)
+Neigh time (%) = 12.8384 (12.0835)
-Comm  time (%) = 29.5903 (28.964)
+Comm  time (%) = 31.1491 (29.3177)
-Outpt time (%) = 0.0584463 (0.0572091)
+Outpt time (%) = 0.0262402 (0.0246973)
-Other time (%) = 30.432 (29.7878)
+Other time (%) = 32.0453 (30.1612)
 
 Nlocal:    576 ave 864 max 288 min
 Histogram: 2 0 0 0 0 0 0 0 0 2

examples/USER/atc/elastic/bar1d_ghost_flux.screen

@@ -120,13 +120,13 @@ Step myTemp myPres PotEng
      800 1.3809125e-08 -0.021486202   -4509.8852 
      900 1.6783957e-08 -0.026147268   -4509.8852 
     1000 1.9615527e-08 -0.030744945   -4509.8852 
-Loop time of 19.9128 on 4 procs for 1000 steps with 2304 atoms
+Loop time of 19.9617 on 4 procs for 1000 steps with 2304 atoms
 
-Pair  time (%) = 5.9847 (30.0546)
+Pair  time (%) = 6.09936 (30.5553)
-Neigh time (%) = 2.56854 (12.899)
+Neigh time (%) = 2.5613 (12.8311)
-Comm  time (%) = 6.48197 (32.5518)
+Comm  time (%) = 6.54273 (32.7764)
-Outpt time (%) = 0.00853121 (0.0428429)
+Outpt time (%) = 0.00883681 (0.0442688)
-Other time (%) = 4.86905 (24.4519)
+Other time (%) = 4.74949 (23.793)
 
 Nlocal:    576 ave 864 max 288 min
 Histogram: 2 0 0 0 0 0 0 0 0 2
@@ -186,13 +186,13 @@ Step myTemp myPres PotEng
     3800 9.0938842e-09 0.0087100206    -4509.885 
     3900 7.7454581e-09  0.016669158    -4509.885 
     4000 9.3314606e-09  0.023405906    -4509.885 
-Loop time of 57.6519 on 4 procs for 3000 steps with 2304 atoms
+Loop time of 58.6723 on 4 procs for 3000 steps with 2304 atoms
 
-Pair  time (%) = 17.6452 (30.6064)
+Pair  time (%) = 18.1663 (30.9624)
-Neigh time (%) = 7.70333 (13.3618)
+Neigh time (%) = 7.63359 (13.0105)
-Comm  time (%) = 18.2327 (31.6256)
+Comm  time (%) = 18.6111 (31.7205)
-Outpt time (%) = 0.0274211 (0.0475633)
+Outpt time (%) = 0.0372249 (0.0634454)
-Other time (%) = 14.0432 (24.3587)
+Other time (%) = 14.224 (24.2432)
 
 Nlocal:    576 ave 864 max 288 min
 Histogram: 2 0 0 0 0 0 0 0 0 2

examples/USER/atc/elastic/bar1d_thermo_elastic.screen

@@ -78,13 +78,13 @@ Memory usage per processor = 56.6533 Mbytes
 Step Temp E_pair E_mol TotEng Press 
        0    29.995658   -4509.8851            0   -4303.9707    135.84496 
        1    29.920966   -4509.8851            0   -4304.4835    135.59617 
-Loop time of 0.0227677 on 4 procs for 1 steps with 2304 atoms
+Loop time of 0.0230495 on 4 procs for 1 steps with 2304 atoms
 
-Pair  time (%) = 0.00611377 (26.8528)
+Pair  time (%) = 0.00620443 (26.9179)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 0.00170422 (7.48523)
+Comm  time (%) = 0.0018729 (8.12555)
-Outpt time (%) = 8.44598e-05 (0.370963)
+Outpt time (%) = 0.000100493 (0.43599)
-Other time (%) = 0.0148653 (65.291)
+Other time (%) = 0.0148717 (64.5206)
 
 Nlocal:    576 ave 648 max 504 min
 Histogram: 2 0 0 0 0 0 0 0 0 2

examples/USER/atc/elastic/cnt_electrostatic2.screen

@@ -13,7 +13,7 @@ boundary      f f f
 #atom_modify  sort 0 1
 
 pair_style    tersoff
-read_data  tube_8_4.data
+read_data  tube_8_4.init
 Reading data file ...
   orthogonal box = (-4.34588 -4.34588 0) to (4.34588 4.34588 104.296)
   1 by 1 by 4 MPI processor grid
@@ -185,18 +185,18 @@ Setting up run ...
 Memory usage per processor = 53.9593 Mbytes
 Step CPU TotEng KinEng 
        0            0   -7315.3918 4.2386027e-06 
-      20   0.77713203   -7315.3918 0.0003453277 
+      20   0.59360695   -7315.3918 0.0003453277 
-      40     1.406508   -7315.3918 0.0012274403 
+      40     1.323782   -7315.3918 0.0012274403 
-      60    2.4594879   -7315.3918 0.0026370119 
+      60    1.9172139   -7315.3918 0.0026370119 
-      80    3.0469959   -7315.3918  0.004552872 
+      80    2.5199389   -7315.3918  0.004552872 
-     100    3.6344919   -7315.3918 0.0069472253 
+     100    3.1158829   -7315.3918 0.0069472253 
-Loop time of 3.63452 on 4 procs for 100 steps with 1008 atoms
+Loop time of 3.11591 on 4 procs for 100 steps with 1008 atoms
 
-Pair  time (%) = 0.208631 (5.74027)
+Pair  time (%) = 0.203463 (6.5298)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 0.0310229 (0.853562)
+Comm  time (%) = 0.0158597 (0.50899)
-Outpt time (%) = 0.0790334 (2.17452)
+Outpt time (%) = 0.0800294 (2.56841)
-Other time (%) = 3.31584 (91.2316)
+Other time (%) = 2.81656 (90.3928)
 
 Nlocal:    252 ave 256 max 248 min
 Histogram: 2 0 0 0 0 0 0 0 0 2

examples/USER/atc/elastic/cnt_fixed_charge.screen

@@ -6,8 +6,8 @@ dielectric      1.
 variable type string "_charge"
 boundary	s s f
 # read in CNT
-read_data  cnt_9_0_100${type}.data
+read_data  cnt_9_0_100${type}.init
-read_data  cnt_9_0_100_charge.data
+read_data  cnt_9_0_100_charge.init
 Reading data file ...
   orthogonal box = (-7.04598 -7.04598 0) to (7.04598 7.04598 100)
   1 by 1 by 4 MPI processor grid
@@ -263,7 +263,7 @@ Step TotEng KinEng CM[1] CM[2] CM[3] Q AtC[4] AtC[5] AtC[6] AtC[7] FIX[1] FIX[2]
      480   -6155.5887            0 -0.0058774787 8.0639107e-12    96.934537         -0.1            0            0            0 -0.00094915808 0.00030232037 -4.1063286e-10 -0.0063827796   0.26227474 -0.0012514785 
      490   -6155.5887            0 -0.0071402115 -4.9061812e-11    96.934554         -0.1            0            0            0 -0.00094915808 0.00014674646 -1.4276993e-09 -0.0085602294   0.26227356 -0.0010959045 
      500   -6155.5887            0 -0.0089111607 -5.2606473e-11    96.934565         -0.1            0            0            0 -0.00094915808 0.00062500656 6.8011742e-10 -0.0084420596   0.26227196 -0.0015741646 
-Loop time of 35.8016 on 4 procs for 500 steps with 846 atoms
+Loop time of 39.4484 on 4 procs for 500 steps with 846 atoms
 
 Minimization stats:
   Stopping criterion = max force evaluations
@@ -274,11 +274,11 @@ Minimization stats:
   Final line search alpha, max atom move = 1 0.000212848
   Iterations, force evaluations = 500 1000
 
-Pair  time (%) = 7.56243 (21.1232)
+Pair  time (%) = 7.80279 (19.7797)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 0.909729 (2.54103)
+Comm  time (%) = 1.08491 (2.75021)
-Outpt time (%) = 0.470353 (1.31378)
+Outpt time (%) = 0.542379 (1.37491)
-Other time (%) = 26.859 (75.022)
+Other time (%) = 30.0183 (76.0951)
 
 Nlocal:    211.5 ave 216 max 207 min
 Histogram: 2 0 0 0 0 0 0 0 0 2
@@ -328,13 +328,13 @@ Memory usage per processor = 54.1206 Mbytes
 Step TotEng KinEng CM[1] CM[2] CM[3] Q AtC[4] AtC[5] AtC[6] AtC[7] FIX[1] FIX[2] FIX[3] AtC FSUM[1] 
      500   -6155.5887            0 -0.0089111607 -5.2606424e-11    96.934565         -0.1            0            0            0 -0.00094915808 0.00062500656 6.8011742e-10 -0.0084420596   0.26227196 -0.0015741646 
      501   -6155.5887            0 -0.0089111607 -5.2606424e-11    96.934565         -0.1            0            0            0 -0.00094915808 0.00062500656 6.8011742e-10 -0.0084420596   0.26227196 -0.0015741646 
-Loop time of 0.0582818 on 4 procs for 1 steps with 846 atoms
+Loop time of 0.0692386 on 4 procs for 1 steps with 846 atoms
 
-Pair  time (%) = 0.0074538 (12.7892)
+Pair  time (%) = 0.00749618 (10.8266)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000557423 (0.956426)
+Comm  time (%) = 0.000554144 (0.80034)
-Outpt time (%) = 0.0170317 (29.2229)
+Outpt time (%) = 0.0175228 (25.3078)
-Other time (%) = 0.0332389 (57.0314)
+Other time (%) = 0.0436655 (63.0653)
 
 Nlocal:    211.5 ave 216 max 198 min
 Histogram: 1 0 0 0 0 0 0 0 0 3

examples/USER/atc/elastic/eam_energy.screen

@@ -87,13 +87,13 @@ Setting up run ...
 Memory usage per processor = 41.8034 Mbytes
 Step Temp E_pair E_mol TotEng Press 
        0            0      -1414.8            0      -1414.8  0.022463201 
-Loop time of 7.51019e-06 on 4 procs for 0 steps with 360 atoms
+Loop time of 8.28505e-06 on 4 procs for 0 steps with 360 atoms
 
 Pair  time (%) = 0 (0)
 Neigh time (%) = 0 (0)
 Comm  time (%) = 0 (0)
 Outpt time (%) = 0 (0)
-Other time (%) = 7.51019e-06 (100)
+Other time (%) = 8.28505e-06 (100)
 
 Nlocal:    90 ave 90 max 90 min
 Histogram: 4 0 0 0 0 0 0 0 0 0
@@ -129,13 +129,13 @@ Memory usage per processor = 41.8034 Mbytes
 Step TotEng pe KinEng ATC[1] ATC[2] x v x2 Ly dL strain 
        0         -1414.8            0            0            0            0       -19.38            0       -19.38         40.8            0            0 
        1         -1414.8            0            0            0            0       -19.38            0       -19.38         40.8            0            0 
-Loop time of 0.00547314 on 4 procs for 1 steps with 360 atoms
+Loop time of 0.0161106 on 4 procs for 1 steps with 360 atoms
 
-Pair  time (%) = 0.000443518 (8.10355)
+Pair  time (%) = 0.00301307 (18.7024)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000166178 (3.03624)
+Comm  time (%) = 0.00784242 (48.6786)
-Outpt time (%) = 0.00193131 (35.2871)
+Outpt time (%) = 0.00216579 (13.4433)
-Other time (%) = 0.00293213 (53.5731)
+Other time (%) = 0.00308931 (19.1756)
 
 Nlocal:    90 ave 90 max 90 min
 Histogram: 4 0 0 0 0 0 0 0 0 0
@@ -158,13 +158,13 @@ Memory usage per processor = 41.8034 Mbytes
 Step TotEng pe KinEng ATC[1] ATC[2] x v x2 Ly dL strain 
        1      -1414.7633            0  0.036746101            0            0       -19.38          0.1       -19.38         40.8            0            0 
        2      -1414.7633            0  0.036746101  0.036746101            0       -19.38          0.1       -19.38         40.8            0            0 
-Loop time of 0.00696731 on 4 procs for 1 steps with 360 atoms
+Loop time of 0.00710469 on 4 procs for 1 steps with 360 atoms
 
-Pair  time (%) = 0.00049299 (7.07576)
+Pair  time (%) = 0.000418305 (5.88773)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 7.03335e-05 (1.00948)
+Comm  time (%) = 0.000116169 (1.63511)
-Outpt time (%) = 0.00176466 (25.3277)
+Outpt time (%) = 0.00184178 (25.9235)
-Other time (%) = 0.00463933 (66.5871)
+Other time (%) = 0.00472844 (66.5537)
 
 Nlocal:    90 ave 90 max 90 min
 Histogram: 4 0 0 0 0 0 0 0 0 0
@@ -187,13 +187,13 @@ Memory usage per processor = 41.8034 Mbytes
 Step TotEng pe KinEng ATC[1] ATC[2] x v x2 Ly dL strain 
        2       -1414.653            0    0.1469844  0.036746101            0       -19.38          0.2       -19.38         40.8            0            0 
        3       -1414.653            0    0.1469844    0.1469844            0       -19.38          0.2       -19.38         40.8            0            0 
-Loop time of 0.00712591 on 4 procs for 1 steps with 360 atoms
+Loop time of 0.00690454 on 4 procs for 1 steps with 360 atoms
 
-Pair  time (%) = 0.000424206 (5.95301)
+Pair  time (%) = 0.000412524 (5.97467)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000171483 (2.40646)
+Comm  time (%) = 8.09431e-05 (1.17232)
-Outpt time (%) = 0.00183296 (25.7225)
+Outpt time (%) = 0.00177771 (25.7469)
-Other time (%) = 0.00469726 (65.918)
+Other time (%) = 0.00463337 (67.1061)
 
 Nlocal:    90 ave 90 max 90 min
 Histogram: 4 0 0 0 0 0 0 0 0 0
@@ -216,13 +216,13 @@ Memory usage per processor = 41.8034 Mbytes
 Step TotEng pe KinEng ATC[1] ATC[2] x v x2 Ly dL strain 
        3      -1414.4693            0   0.33071491    0.1469844            0       -19.38          0.3       -19.38         40.8            0            0 
        4      -1414.4693            0   0.33071491   0.33071491            0       -19.38          0.3       -19.38         40.8            0            0 
-Loop time of 0.00698376 on 4 procs for 1 steps with 360 atoms
+Loop time of 0.00708008 on 4 procs for 1 steps with 360 atoms
 
-Pair  time (%) = 0.000411212 (5.88813)
+Pair  time (%) = 0.000446737 (6.30977)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 6.28233e-05 (0.899563)
+Comm  time (%) = 0.000122964 (1.73677)
-Outpt time (%) = 0.00179219 (25.6623)
+Outpt time (%) = 0.00177187 (25.0261)
-Other time (%) = 0.00471753 (67.55)
+Other time (%) = 0.00473851 (66.9274)
 
 Nlocal:    90 ave 90 max 90 min
 Histogram: 4 0 0 0 0 0 0 0 0 0
@@ -248,13 +248,13 @@ Memory usage per processor = 41.8034 Mbytes
 Step TotEng pe KinEng ATC[1] ATC[2] x v x2 Ly dL strain 
        4      -1414.1262   0.34311553   0.33071491   0.33071491            0     -19.5738          0.3     -19.5738       41.208        0.408         0.01 
        5      -1414.1262   0.34311553   0.33071491   0.33071491   0.34908704     -19.5738          0.3     -19.5738       41.208        0.408         0.01 
-Loop time of 0.0069952 on 4 procs for 1 steps with 360 atoms
+Loop time of 0.00713688 on 4 procs for 1 steps with 360 atoms
 
-Pair  time (%) = 0.000504553 (7.21285)
+Pair  time (%) = 0.000429273 (6.01485)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 9.93013e-05 (1.41956)
+Comm  time (%) = 0.000111639 (1.56426)
-Outpt time (%) = 0.00179702 (25.6893)
+Outpt time (%) = 0.00185287 (25.9619)
-Other time (%) = 0.00459433 (65.6783)
+Other time (%) = 0.0047431 (66.459)
 
 Nlocal:    90 ave 90 max 90 min
 Histogram: 4 0 0 0 0 0 0 0 0 0
@@ -280,13 +280,13 @@ Memory usage per processor = 41.8034 Mbytes
 Step TotEng pe KinEng ATC[1] ATC[2] x v x2 Ly dL strain 
        5      -1413.1082    1.3610604   0.33071491   0.33071491            0   -19.769538          0.3   -19.769538     41.62008      0.82008       0.0201 
        6      -1413.1082    1.3610604   0.33071491   0.33071491    1.0612595   -19.769538          0.3   -19.769538     41.62008      0.82008       0.0201 
-Loop time of 0.00699663 on 4 procs for 1 steps with 360 atoms
+Loop time of 0.00708973 on 4 procs for 1 steps with 360 atoms
 
-Pair  time (%) = 0.000416994 (5.95993)
+Pair  time (%) = 0.000421166 (5.94051)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 9.25064e-05 (1.32216)
+Comm  time (%) = 0.00012213 (1.72263)
-Outpt time (%) = 0.00178832 (25.5597)
+Outpt time (%) = 0.00182718 (25.7722)
-Other time (%) = 0.00469881 (67.1582)
+Other time (%) = 0.00471926 (66.5647)
 
 Nlocal:    90 ave 90 max 90 min
 Histogram: 4 0 0 0 0 0 0 0 0 0
@@ -312,13 +312,13 @@ Memory usage per processor = 41.8034 Mbytes
 Step TotEng pe KinEng ATC[1] ATC[2] x v x2 Ly dL strain 
        6      -1411.4328    3.0364818   0.33071491   0.33071491            0   -19.967233          0.3   -19.967233    42.036281    1.2362808     0.030301 
        7      -1411.4328    3.0364818   0.33071491   0.33071491    1.7947982   -19.967233          0.3   -19.967233    42.036281    1.2362808     0.030301 
-Loop time of 0.00717872 on 4 procs for 1 steps with 360 atoms
+Loop time of 0.00712126 on 4 procs for 1 steps with 360 atoms
 
-Pair  time (%) = 0.000523448 (7.29166)
+Pair  time (%) = 0.000413716 (5.80958)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 7.17044e-05 (0.998846)
+Comm  time (%) = 9.44138e-05 (1.3258)
-Outpt time (%) = 0.00184941 (25.7624)
+Outpt time (%) = 0.00184578 (25.9192)
-Other time (%) = 0.00473416 (65.9471)
+Other time (%) = 0.00476736 (66.9454)
 
 Nlocal:    90 ave 90 max 90 min
 Histogram: 4 0 0 0 0 0 0 0 0 0

examples/USER/atc/elastic/electron_density.screen

@@ -120,14 +120,14 @@ Setting up run ...
 Memory usage per processor = 0.432442 Mbytes
 Step CPU TotEng KinEng 
        0            0            0           -0 
-       1 0.0019478798            0           -0 
+       1 0.0019919872            0           -0 
-Loop time of 0.00196469 on 4 procs for 1 steps with 0 atoms
+Loop time of 0.00200647 on 4 procs for 1 steps with 0 atoms
 
 Pair  time (%) = 0 (0)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 4.05312e-06 (0.206298)
+Comm  time (%) = 2.98023e-06 (0.148531)
-Outpt time (%) = 0.00036931 (18.7974)
+Outpt time (%) = 0.000409007 (20.3844)
-Other time (%) = 0.00159132 (80.9963)
+Other time (%) = 0.00159448 (79.4671)
 
 Nlocal:    0 ave 0 max 0 min
 Histogram: 4 0 0 0 0 0 0 0 0 0
@@ -160,14 +160,14 @@ Setting up run ...
 Memory usage per processor = 0.432442 Mbytes
 Step CPU TotEng KinEng 
        1            0            0           -0 
-       2 0.0016391277            0           -0 
+       2  0.001693964            0           -0 
-Loop time of 0.00165129 on 4 procs for 1 steps with 0 atoms
+Loop time of 0.00170779 on 4 procs for 1 steps with 0 atoms
 
 Pair  time (%) = 0 (0)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 1.19209e-06 (0.0721917)
+Comm  time (%) = 1.43051e-06 (0.0837638)
-Outpt time (%) = 0.000236452 (14.3192)
+Outpt time (%) = 0.000239491 (14.0235)
-Other time (%) = 0.00141364 (85.6086)
+Other time (%) = 0.00146687 (85.8928)
 
 Nlocal:    0 ave 0 max 0 min
 Histogram: 4 0 0 0 0 0 0 0 0 0
@@ -200,14 +200,14 @@ Setting up run ...
 Memory usage per processor = 0.432442 Mbytes
 Step CPU TotEng KinEng 
        2            0            0           -0 
-       3 0.0016679764            0           -0 
+       3 0.0016729832            0           -0 
-Loop time of 0.00168163 on 4 procs for 1 steps with 0 atoms
+Loop time of 0.00168514 on 4 procs for 1 steps with 0 atoms
 
 Pair  time (%) = 0 (0)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 1.43051e-06 (0.0850672)
+Comm  time (%) = 1.2517e-06 (0.0742784)
-Outpt time (%) = 0.000220239 (13.0968)
+Outpt time (%) = 0.000194848 (11.5627)
-Other time (%) = 0.00145996 (86.8181)
+Other time (%) = 0.00148904 (88.363)
 
 Nlocal:    0 ave 0 max 0 min
 Histogram: 4 0 0 0 0 0 0 0 0 0
@@ -243,14 +243,14 @@ Setting up run ...
 Memory usage per processor = 0.432442 Mbytes
 Step CPU TotEng KinEng 
        3            0            0           -0 
-       4 0.0016648769            0           -0 
+       4 0.0016670227            0           -0 
-Loop time of 0.00167871 on 4 procs for 1 steps with 0 atoms
+Loop time of 0.00168061 on 4 procs for 1 steps with 0 atoms
 
 Pair  time (%) = 0 (0)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 1.66893e-06 (0.0994177)
+Comm  time (%) = 7.7486e-07 (0.0461058)
-Outpt time (%) = 0.000243187 (14.4866)
+Outpt time (%) = 0.000188708 (11.2285)
-Other time (%) = 0.00143385 (85.414)
+Other time (%) = 0.00149113 (88.7254)
 
 Nlocal:    0 ave 0 max 0 min
 Histogram: 4 0 0 0 0 0 0 0 0 0

examples/USER/atc/elastic/electrostatic_bending.screen

@@ -7,8 +7,8 @@ variable type string "_charge"
 
 boundary	s s f
 # read in CNT
-read_data  cnt_9_0_100${type}.data
+read_data  cnt_9_0_100${type}.init
-read_data  cnt_9_0_100_charge.data
+read_data  cnt_9_0_100_charge.init
 Reading data file ...
   orthogonal box = (-7.04598 -7.04598 0) to (7.04598 7.04598 100)
   1 by 1 by 4 MPI processor grid
@@ -310,7 +310,7 @@ Step TotEng KinEng CM[1] CM[2] CM[3] Q AtC[4] AtC[5] AtC[6] AtC[7] FIX[1] FIX[2]
      480    -6155.851            0  6.13809e-10 -4.9012022e-10    96.935509       -0.025            0            0            0            0 -5.5839534e-08 4.5710027e-08 8.7271236e-05            0 5.5839543e-08 5.5839543e-08 
      490    -6155.851            0 -6.1673512e-10 5.8106663e-10    96.935508       -0.025            0            0            0            0 8.9417248e-08 -6.795396e-08 4.2860856e-05            0 -8.941724e-08 -8.941724e-08 
      500    -6155.851            0 -1.4672717e-11 -1.0669776e-11    96.935508       -0.025            0            0            0            0 -1.9116216e-08 1.6870874e-08 3.2008126e-05            0 1.9116217e-08 1.9116217e-08 
-Loop time of 35.1964 on 4 procs for 500 steps with 846 atoms
+Loop time of 37.2211 on 4 procs for 500 steps with 846 atoms
 
 Minimization stats:
   Stopping criterion = max force evaluations
@@ -321,11 +321,11 @@ Minimization stats:
   Final line search alpha, max atom move = 1 4.97842e-07
   Iterations, force evaluations = 500 1000
 
-Pair  time (%) = 7.61761 (21.6432)
+Pair  time (%) = 7.76342 (20.8576)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 0.696688 (1.97943)
+Comm  time (%) = 0.991909 (2.66491)
-Outpt time (%) = 0.495435 (1.40763)
+Outpt time (%) = 0.503773 (1.35346)
-Other time (%) = 26.3867 (74.9698)
+Other time (%) = 27.962 (75.124)
 
 Nlocal:    211.5 ave 216 max 207 min
 Histogram: 2 0 0 0 0 0 0 0 0 2
@@ -352,7 +352,7 @@ Memory usage per processor = 55.3135 Mbytes
 Step TotEng KinEng CM[1] CM[2] CM[3] Q AtC[4] AtC[5] AtC[6] AtC[7] FIX[1] FIX[2] FIX[3] AtC FSUM[1] RSUM[1] 
      500    -6155.851            0 -1.4672652e-11 -1.0669743e-11    96.935508       -0.025            0            0            0            0 -1.9116216e-08 1.6870874e-08 3.2008126e-05            0 1.9116216e-08 1.9116216e-08 
      501    -6155.851            0 -1.4672652e-11 -1.0669743e-11    96.935508       -0.025            0            0            0            0 -1.9116216e-08 1.6870874e-08 3.2008126e-05            0 1.9116216e-08 1.9116216e-08 
-Loop time of 0.122442 on 4 procs for 1 steps with 846 atoms
+Loop time of 0.213996 on 4 procs for 1 steps with 846 atoms
 
 Minimization stats:
   Stopping criterion = linesearch alpha is zero
@@ -363,11 +363,11 @@ Minimization stats:
   Final line search alpha, max atom move = 0.5 2.48921e-07
   Iterations, force evaluations = 1 2
 
-Pair  time (%) = 0.0222604 (18.1804)
+Pair  time (%) = 0.0223284 (10.434)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 0.00161147 (1.31611)
+Comm  time (%) = 0.00661814 (3.09265)
 Outpt time (%) = 0 (0)
-Other time (%) = 0.0985701 (80.5035)
+Other time (%) = 0.185049 (86.4733)
 
 Nlocal:    211.5 ave 216 max 198 min
 Histogram: 1 0 0 0 0 0 0 0 0 3
@@ -456,7 +456,7 @@ Step TotEng KinEng CM[1] CM[2] CM[3] Q AtC[4] AtC[5] AtC[6] AtC[7] FIX[1] FIX[2]
      680    -6155.851            0 0.0091353864 -1.2005671e-09    96.935506       -0.025            0            0            0 0.00083333333 -0.00098634606 -5.6084108e-09 -0.0001949811 -7.612822e-06 0.0018196794 0.0018196794 
      690    -6155.851            0 0.0092720897 -6.6192949e-11    96.935506       -0.025            0            0            0 0.00083333333 -0.0015552585 -8.6270391e-10 9.3688022e-05 -7.7267414e-06 0.0023885919 0.0023885919 
      699    -6155.851            0 0.0093583676 1.0464746e-09    96.935509       -0.025            0            0            0 0.00083333333 -0.0017464739 2.5209399e-08 7.7398462e-05 -7.7986397e-06 0.0025798072 0.0025798072 
-Loop time of 13.8117 on 4 procs for 198 steps with 846 atoms
+Loop time of 13.852 on 4 procs for 198 steps with 846 atoms
 
 Minimization stats:
   Stopping criterion = linesearch alpha is zero
@@ -467,11 +467,11 @@ Minimization stats:
   Final line search alpha, max atom move = 0.0078125 9.80074e-07
   Iterations, force evaluations = 198 409
 
-Pair  time (%) = 3.09424 (22.403)
+Pair  time (%) = 3.01989 (21.8011)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 0.317985 (2.30228)
+Comm  time (%) = 0.35938 (2.59442)
-Outpt time (%) = 0.173301 (1.25474)
+Outpt time (%) = 0.167056 (1.206)
-Other time (%) = 10.2262 (74.04)
+Other time (%) = 10.3057 (74.3985)
 
 Nlocal:    211.5 ave 216 max 198 min
 Histogram: 1 0 0 0 0 0 0 0 0 3
@@ -499,7 +499,7 @@ Step TotEng KinEng CM[1] CM[2] CM[3] Q AtC[4] AtC[5] AtC[6] AtC[7] FIX[1] FIX[2]
      699    -6155.851            0 0.0093583676 1.0464746e-09    96.935509       -0.025            0            0            0 0.00083333333 -0.0017464739 2.5209399e-08 7.7398462e-05 -7.7986397e-06 0.0025798072 0.0025798072 
      700    -6155.851            0 0.0093585294 1.0053739e-09    96.935509       -0.025            0            0            0 0.00083333333 -0.0017544129 2.4247674e-08 5.1686313e-05 -7.7987745e-06 0.0025877462 0.0025877462 
      701    -6155.851            0 0.0093585294 1.0053739e-09    96.935509       -0.025            0            0            0 0.00083333333 -0.0017544129 2.4247674e-08 5.1686313e-05 -7.7987745e-06 0.0025877462 0.0025877462 
-Loop time of 0.497581 on 4 procs for 2 steps with 846 atoms
+Loop time of 0.500941 on 4 procs for 2 steps with 846 atoms
 
 Minimization stats:
   Stopping criterion = linesearch alpha is zero
@@ -510,11 +510,11 @@ Minimization stats:
   Final line search alpha, max atom move = 0.015625 1.26666e-06
   Iterations, force evaluations = 2 14
 
-Pair  time (%) = 0.110527 (22.2128)
+Pair  time (%) = 0.110394 (22.0373)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 0.00821733 (1.65146)
+Comm  time (%) = 0.00850546 (1.6979)
-Outpt time (%) = 0.00871897 (1.75227)
+Outpt time (%) = 0.00855023 (1.70683)
-Other time (%) = 0.370118 (74.3835)
+Other time (%) = 0.373492 (74.558)
 
 Nlocal:    211.5 ave 216 max 198 min
 Histogram: 1 0 0 0 0 0 0 0 0 3
@@ -611,7 +611,7 @@ Step TotEng KinEng CM[1] CM[2] CM[3] Q AtC[4] AtC[5] AtC[6] AtC[7] FIX[1] FIX[2]
      960   -6155.8511            0   0.12158268 2.8258211e-09    96.935015       -0.025            0            0            0 0.0016666667 0.0013596908 -1.5767032e-06 0.0030979015 -0.00020263779 0.00030697591 0.00030697591 
      970   -6155.8511            0   0.12403838 -1.3425882e-09    96.935054       -0.025            0            0            0 0.0016666667 0.0017582125 -2.2550336e-07 -0.0026021546 -0.00020673063 -9.1545869e-05 -9.1545869e-05 
      972   -6155.8511            0   0.12405405 -2.2177075e-10    96.935054       -0.025            0            0            0 0.0016666667 0.0017724415 -1.7549598e-07 -0.0025842017 -0.00020675674 -0.00010577487 -0.00010577487 
-Loop time of 17.2257 on 4 procs for 271 steps with 846 atoms
+Loop time of 18.9831 on 4 procs for 271 steps with 846 atoms
 
 Minimization stats:
   Stopping criterion = linesearch alpha is zero
@@ -622,11 +622,11 @@ Minimization stats:
   Final line search alpha, max atom move = 0.015625 1.38092e-06
   Iterations, force evaluations = 271 553
 
-Pair  time (%) = 4.07028 (23.6291)
+Pair  time (%) = 4.23057 (22.286)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 0.294476 (1.70952)
+Comm  time (%) = 0.444459 (2.34135)
-Outpt time (%) = 0.26192 (1.52052)
+Outpt time (%) = 0.285844 (1.50579)
-Other time (%) = 12.599 (73.1408)
+Other time (%) = 14.0222 (73.8668)
 
 Nlocal:    211.5 ave 216 max 198 min
 Histogram: 1 0 0 0 0 0 0 0 0 3
@@ -653,7 +653,7 @@ Memory usage per processor = 55.3135 Mbytes
 Step TotEng KinEng CM[1] CM[2] CM[3] Q AtC[4] AtC[5] AtC[6] AtC[7] FIX[1] FIX[2] FIX[3] AtC FSUM[1] RSUM[1] 
      972   -6155.8511            0   0.12405405 -2.2177075e-10    96.935054       -0.025            0            0            0 0.0016666667 0.0017724415 -1.7549598e-07 -0.0025842017 -0.00020675674 -0.00010577487 -0.00010577487 
      973   -6155.8511            0   0.12405405 -2.2177075e-10    96.935054       -0.025            0            0            0 0.0016666667 0.0017724415 -1.7549598e-07 -0.0025842017 -0.00020675674 -0.00010577487 -0.00010577487 
-Loop time of 0.277707 on 4 procs for 1 steps with 846 atoms
+Loop time of 0.276678 on 4 procs for 1 steps with 846 atoms
 
 Minimization stats:
   Stopping criterion = linesearch alpha is zero
@@ -664,11 +664,11 @@ Minimization stats:
   Final line search alpha, max atom move = 0.015625 1.38092e-06
   Iterations, force evaluations = 1 7
 
-Pair  time (%) = 0.0594426 (21.4048)
+Pair  time (%) = 0.0592532 (21.416)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 0.00426239 (1.53485)
+Comm  time (%) = 0.00445354 (1.60965)
 Outpt time (%) = 0 (0)
-Other time (%) = 0.214002 (77.0604)
+Other time (%) = 0.212971 (76.9744)
 
 Nlocal:    211.5 ave 216 max 198 min
 Histogram: 1 0 0 0 0 0 0 0 0 3
@@ -738,7 +738,7 @@ Memory usage per processor = 55.3135 Mbytes
 Step TotEng KinEng CM[1] CM[2] CM[3] Q AtC[4] AtC[5] AtC[6] AtC[7] FIX[1] FIX[2] FIX[3] AtC FSUM[1] RSUM[1] 
      973   -6155.8512            0   0.12405405 -2.2177075e-10    96.935054       -0.025            0            0            0       0.0025 0.0017724415 -1.7549598e-07 -0.0025842017 -0.00031013512 0.00072755846 0.00072755846 
      977   -6155.8512            0   0.12406088 -1.0970139e-09    96.935055       -0.025            0            0            0       0.0025 0.0017262049 -1.3531203e-07 -0.0026622077 -0.0003101522 0.00077379508 0.00077379508 
-Loop time of 1.26332 on 4 procs for 4 steps with 846 atoms
+Loop time of 0.642673 on 4 procs for 4 steps with 846 atoms
 
 Minimization stats:
   Stopping criterion = linesearch alpha is zero
@@ -749,11 +749,11 @@ Minimization stats:
   Final line search alpha, max atom move = 0.015625 1.01449e-06
   Iterations, force evaluations = 4 19
 
-Pair  time (%) = 0.146343 (11.5841)
+Pair  time (%) = 0.146203 (22.7492)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 0.0507042 (4.01358)
+Comm  time (%) = 0.0112098 (1.74425)
 Outpt time (%) = 0 (0)
-Other time (%) = 1.06627 (84.4024)
+Other time (%) = 0.485261 (75.5066)
 
 Nlocal:    211.5 ave 216 max 198 min
 Histogram: 1 0 0 0 0 0 0 0 0 3
@@ -780,7 +780,7 @@ Memory usage per processor = 55.3135 Mbytes
 Step TotEng KinEng CM[1] CM[2] CM[3] Q AtC[4] AtC[5] AtC[6] AtC[7] FIX[1] FIX[2] FIX[3] AtC FSUM[1] RSUM[1] 
      977   -6155.8512            0   0.12406088 -1.0970139e-09    96.935055       -0.025            0            0            0       0.0025 0.0017262049 -1.3531203e-07 -0.0026622077 -0.0003101522 0.00077379508 0.00077379508 
      978   -6155.8512            0   0.12406088 -1.0970139e-09    96.935055       -0.025            0            0            0       0.0025 0.0017262049 -1.3531203e-07 -0.0026622077 -0.0003101522 0.00077379508 0.00077379508 
-Loop time of 0.277097 on 4 procs for 1 steps with 846 atoms
+Loop time of 0.278387 on 4 procs for 1 steps with 846 atoms
 
 Minimization stats:
   Stopping criterion = linesearch alpha is zero
@@ -791,11 +791,11 @@ Minimization stats:
   Final line search alpha, max atom move = 0.015625 1.01449e-06
   Iterations, force evaluations = 1 7
 
-Pair  time (%) = 0.0593459 (21.417)
+Pair  time (%) = 0.0594899 (21.3695)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 0.00436586 (1.57557)
+Comm  time (%) = 0.00490099 (1.76049)
 Outpt time (%) = 0 (0)
-Other time (%) = 0.213385 (77.0074)
+Other time (%) = 0.213996 (76.87)
 
 Nlocal:    211.5 ave 216 max 198 min
 Histogram: 1 0 0 0 0 0 0 0 0 3

examples/USER/atc/elastic/electrostatic_bending_dos.screen

@@ -5,7 +5,7 @@ dielectric      1.
 
 boundary	s s f
 # read in CNT
-read_data  min_CNT_dos.data
+read_data  min_CNT_dos.init
 Reading data file ...
   orthogonal box = (-3.72623 -3.66963 0) to (3.60284 3.66963 100)
   1 by 1 by 4 MPI processor grid
@@ -94,13 +94,13 @@ Setting up run ...
 Memory usage per processor = 2.45103 Mbytes
 Step Q TotEng CM[1] CM[3] 
        0            0    -6155.851   -3752.4867   -51103.063 
-Loop time of 1.2219e-05 on 4 procs for 0 steps with 846 atoms
+Loop time of 6.67572e-06 on 4 procs for 0 steps with 846 atoms
 
 Pair  time (%) = 0 (0)
 Neigh time (%) = 0 (0)
 Comm  time (%) = 0 (0)
 Outpt time (%) = 0 (0)
-Other time (%) = 1.2219e-05 (100)
+Other time (%) = 6.67572e-06 (100)
 
 Nlocal:    211.5 ave 216 max 198 min
 Histogram: 1 0 0 0 0 0 0 0 0 3
@@ -234,19 +234,6 @@ variable uZ atom z-f_X[3]
 variable rho atom mass*f_AtC[4]
 dump  CONFIG all custom 100000 electrostatic_bending_dos.dmp id type x y z c_q v_uX v_uY v_uZ v_rho
 
-[pharsalus:46009] *** Process received signal ***
-[pharsalus:46011] *** Process received signal ***
-[pharsalus:46011] Signal: Segmentation fault (11)
-[pharsalus:46011] Signal code: Address not mapped (1)
-[pharsalus:46011] Failing at address: (nil)
-[pharsalus:46012] *** Process received signal ***
-[pharsalus:46012] Signal: Segmentation fault (11)
-[pharsalus:46012] Signal code: Address not mapped (1)
-[pharsalus:46012] Failing at address: (nil)
-[pharsalus:46010] *** Process received signal ***
-[pharsalus:46010] Signal: Segmentation fault (11)
-[pharsalus:46010] Signal code: Address not mapped (1)
-[pharsalus:46010] Failing at address: (nil)
 reset_timestep 0
 log electrostatic_bending_dos.log
 
@@ -272,69 +259,375 @@ label loop_i
   minimize 0 0 1000 1000
 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173)
 Setting up minimization ...
-[pharsalus:46009] Signal: Segmentation fault (11)
+ ATC: WARNING: all initial conditions for displacement have not been defined and the undefined are assumed zero
-[pharsalus:46009] Signal code: Address not mapped (1)
+ ATC: WARNING: all initial conditions for velocity have not been defined and the undefined are assumed zero
-[pharsalus:46009] Failing at address: (nil)
+ ATC: WARNING: all initial conditions for electron_density have not been defined and the undefined are assumed zero
-[pharsalus:46012] [ 0] /lib64/libpthread.so.0() [0x3e7ce0f500]
+ ATC: WARNING: material: [cnt] cannot find electron_flux
-[pharsalus:46012] [ 1] ../../../lmp_openmpi(_ZN3ATC12GhostManager12pre_exchangeEv+0x8) [0xaf56de]
+ ATC: WARNING: physics model: [electrostatic], material: [cnt] does not provide all interfaces for <electron_density> physics and will be treated as null 
-[pharsalus:46012] [ 2] ../../../lmp_openmpi(_ZN3ATC10ATC_Method12pre_exchangeEv+0x3f) [0xa7c7d3]
+Memory usage per processor = 51.8077 Mbytes
-[pharsalus:46012] [ 3] ../../../lmp_openmpi(_ZN3ATC12ATC_Coupling12pre_exchangeEv+0x9) [0xb8df15]
+Step Q PotEng dx dz FIX[1] FIX[3] 
-[pharsalus:46012] [ 4] ../../../lmp_openmpi(_ZN9LAMMPS_NS6FixATC22min_setup_pre_exchangeEv+0x1e) [0x68de8e]
+       0            0    -6155.851            0            0 2.2200304e-11  0.010686876 
-[pharsalus:46011] [ 0] /lib64/libpthread.so.0() [0x3e7ce0f500]
+      10            0    -6155.851 2.7284841e-12 -0.00060946523 5.7770455e-11 0.0091922227 
-[pharsalus:46011] [ 1] ../../../lmp_openmpi(_ZN3ATC12GhostManager12pre_exchangeEv+0x8) [0xaf56de]
+      20            0    -6155.851 4.0927262e-12 -0.0011905579 -4.4327736e-13 0.0001153156 
-[pharsalus:46011] [ 2] ../../../lmp_openmpi(_ZN3ATC10ATC_Method12pre_exchangeEv+0x3f) [0xa7c7d3]
+      30            0    -6155.851 4.5474735e-12 -0.0011946243 2.1081175e-11 1.3099811e-05 
-[pharsalus:46011] [ 3] ../../../lmp_openmpi(_ZN3ATC12ATC_Coupling12pre_exchangeEv+0x9) [0xb8df15]
+      40            0    -6155.851 4.5474735e-12 -0.0011946457 2.2032078e-11 6.8020645e-06 
-[pharsalus:46011] [ 4] ../../../lmp_openmpi(_ZN9LAMMPS_NS6FixATC22min_setup_pre_exchangeEv+0x1e) [0x68de8e]
+      50            0    -6155.851 5.4569682e-12 -0.0011947265 2.2896851e-11 6.476084e-06 
-[pharsalus:46011] [ 5] ../../../lmp_openmpi(_ZN9LAMMPS_NS6Modify18setup_pre_exchangeEv+0x67) [0x7c4a67]
+      60            0    -6155.851 7.730705e-12 -0.0011953427 2.2953812e-11 3.5758304e-06 
-[pharsalus:46011] [ 6] ../../../lmp_openmpi(_ZN9LAMMPS_NS3Min5setupEv+0x283) [0x7adae3]
+      70            0    -6155.851 8.1854523e-12 -0.0011954794 1.9801188e-11 8.3950483e-07 
-[pharsalus:46011] [ 7] ../../../lmp_openmpi(_ZN9LAMMPS_NS8Minimize7commandEiPPc+0x176) [0x7bcf96]
+      80            0    -6155.851 8.1854523e-12 -0.0011954783 1.8441963e-11 2.9804539e-07 
-[pharsalus:46011] [ 8] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15command_creatorINS_8MinimizeEEEvPNS_6LAMMPSEiPPc+0x33) [0x798c83]
+      90            0    -6155.851 7.2759576e-12 -0.0011954747 2.1744013e-11 -3.8789192e-08 
-[pharsalus:46011] [ 9] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15execute_commandEv+0x7a7) [0x7964e7]
+     100            0    -6155.851 7.730705e-12 -0.0011954732 1.9237549e-11 -2.8935894e-09 
-[pharsalus:46011] [10] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input4fileEv+0x63c) [0x7984cc]
+     110            0    -6155.851 7.2759576e-12 -0.0011954716 1.9095805e-11 1.6112378e-09 
-[pharsalus:46011] [11] ../../../lmp_openmpi(main+0x49) [0x7a6409]
+     120            0    -6155.851 8.1854523e-12 -0.0011954714 1.9817977e-11 4.6976383e-09 
-[pharsalus:46011] [12] /lib64/libc.so.6(__libc_start_main+0xfd) [0x3e7c21ecdd]
+     130            0    -6155.851 7.730705e-12 -0.0011954714 1.7488642e-11 3.2517748e-09 
-[pharsalus:46011] [13] ../../../lmp_openmpi() [0x538bc9]
+     140            0    -6155.851 1.0004442e-11 -0.0011954717 1.5207016e-11 2.7887026e-11 
-[pharsalus:46011] *** End of error message ***
+     150            0    -6155.851 1.0459189e-11 -0.0011954718 1.7530141e-11 6.6725403e-11 
-[pharsalus:46012] [ 5] ../../../lmp_openmpi(_ZN9LAMMPS_NS6Modify18setup_pre_exchangeEv+0x67) [0x7c4a67]
+     160            0    -6155.851 1.0913936e-11 -0.0011954718 1.7545739e-11 8.9193097e-12 
-[pharsalus:46012] [ 6] ../../../lmp_openmpi(_ZN9LAMMPS_NS3Min5setupEv+0x283) [0x7adae3]
+     170            0    -6155.851 1.0913936e-11 -0.0011954718 1.7562698e-11 8.2844842e-12 
-[pharsalus:46009] [ 0] /lib64/libpthread.so.0() [0x3e7ce0f500]
+     180            0    -6155.851 1.0913936e-11 -0.0011954718 1.7454236e-11 8.3764107e-12 
-[pharsalus:46009] [ 1] ../../../lmp_openmpi(_ZN3ATC12GhostManager12pre_exchangeEv+0x8) [0xaf56de]
+     190            0    -6155.851 1.0913936e-11 -0.0011954718 1.7391744e-11 8.3804075e-12 
-[pharsalus:46009] [ 2] ../../../lmp_openmpi(_ZN3ATC10ATC_Method12pre_exchangeEv+0x3f) [0xa7c7d3]
+     200            0    -6155.851 1.0913936e-11 -0.0011954718 1.7363343e-11 8.2092111e-12 
-[pharsalus:46012] [ 7] ../../../lmp_openmpi(_ZN9LAMMPS_NS8Minimize7commandEiPPc+0x176) [0x7bcf96]
+     210            0    -6155.851 1.0913936e-11 -0.0011954718 1.7510129e-11 8.3804075e-12 
-[pharsalus:46009] [ 3] ../../../lmp_openmpi(_ZN3ATC12ATC_Coupling12pre_exchangeEv+0x9) [0xb8df15]
+     220            0    -6155.851 1.0913936e-11 -0.0011954718 1.7388087e-11 8.3107965e-12 
-[pharsalus:46009] [ 4] ../../../lmp_openmpi(_ZN9LAMMPS_NS6FixATC22min_setup_pre_exchangeEv+0x1e) [0x68de8e]
+     230            0    -6155.851 1.0913936e-11 -0.0011954718 1.7328517e-11 8.3658636e-12 
-[pharsalus:46009] [ 5] ../../../lmp_openmpi(_ZN9LAMMPS_NS6Modify18setup_pre_exchangeEv+0x67) [0x7c4a67]
+     240            0    -6155.851 1.0913936e-11 -0.0011954718 1.7553941e-11 8.2239771e-12 
-[pharsalus:46009] [ 6] ../../../lmp_openmpi(_ZN9LAMMPS_NS3Min5setupEv+0x283) [0x7adae3]
+     250            0    -6155.851 1.0913936e-11 -0.0011954718 1.7431705e-11 7.9389828e-12 
-[pharsalus:46009] [ 7] ../../../lmp_openmpi(_ZN9LAMMPS_NS8Minimize7commandEiPPc+0x176) [0x7bcf96]
+     260            0    -6155.851 1.0913936e-11 -0.0011954718 1.7440851e-11 8.2803764e-12 
-[pharsalus:46010] [ 0] /lib64/libpthread.so.0() [0x3e7ce0f500]
+     270            0    -6155.851 1.0913936e-11 -0.0011954718 1.7502551e-11 8.4340313e-12 
-[pharsalus:46010] [ 1] ../../../lmp_openmpi(_ZN3ATC12GhostManager12pre_exchangeEv+0x8) [0xaf56de]
+     280            0    -6155.851 1.0913936e-11 -0.0011954718 1.7509039e-11 8.2114315e-12 
-[pharsalus:46010] [ 2] ../../../lmp_openmpi(_ZN3ATC10ATC_Method12pre_exchangeEv+0x3f) [0xa7c7d3]
+     290            0    -6155.851 1.0913936e-11 -0.0011954718 1.7563475e-11 8.2074347e-12 
-[pharsalus:46010] [ 3] ../../../lmp_openmpi(_ZN3ATC12ATC_Coupling12pre_exchangeEv+0x9) [0xb8df15]
+     300            0    -6155.851 1.0913936e-11 -0.0011954718 1.7385805e-11 8.4339202e-12 
-[pharsalus:46010] [ 4] ../../../lmp_openmpi(_ZN9LAMMPS_NS6FixATC22min_setup_pre_exchangeEv+0x1e) [0x68de8e]
+     310            0    -6155.851 1.0913936e-11 -0.0011954718 1.7432996e-11 8.3754115e-12 
-[pharsalus:46010] [ 5] ../../../lmp_openmpi(_ZN9LAMMPS_NS6Modify18setup_pre_exchangeEv+0x67) [0x7c4a67]
+     320            0    -6155.851 1.0913936e-11 -0.0011954718 1.7523174e-11 8.472778e-12 
-[pharsalus:46010] [ 6] ../../../lmp_openmpi(_ZN9LAMMPS_NS3Min5setupEv+0x283) [0x7adae3]
+     330            0    -6155.851 1.0913936e-11 -0.0011954718 1.7343221e-11 8.1784579e-12 
-[pharsalus:46009] [ 8] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15command_creatorINS_8MinimizeEEEvPNS_6LAMMPSEiPPc+0x33) [0x798c83]
+     340            0    -6155.851 1.0913936e-11 -0.0011954718 1.7426002e-11 8.1481488e-12 
-[pharsalus:46009] [ 9] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15execute_commandEv+0x7a7) [0x7964e7]
+     350            0    -6155.851 1.0913936e-11 -0.0011954718  1.74698e-11 8.3067997e-12 
-[pharsalus:46009] [10] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input4fileEv+0x63c) [0x7984cc]
+     360            0    -6155.851 1.0913936e-11 -0.0011954718 1.738067e-11 8.5164098e-12 
-[pharsalus:46009] [11] ../../../lmp_openmpi(main+0x49) [0x7a6409]
+     370            0    -6155.851 1.0913936e-11 -0.0011954718 1.753599e-11 8.3784091e-12 
-[pharsalus:46009] [12] /lib64/libc.so.6(__libc_start_main+0xfd) [0x3e7c21ecdd]
+     380            0    -6155.851 1.0913936e-11 -0.0011954718 1.7339446e-11 8.3465457e-12 
-[pharsalus:46009] [13] ../../../lmp_openmpi() [0x538bc9]
+     390            0    -6155.851 1.0913936e-11 -0.0011954718 1.7437576e-11 8.5182972e-12 
-[pharsalus:46009] *** End of error message ***
+     400            0    -6155.851 1.0913936e-11 -0.0011954718 1.7300047e-11 8.1350482e-12 
-[pharsalus:46010] [ 7] ../../../lmp_openmpi(_ZN9LAMMPS_NS8Minimize7commandEiPPc+0x176) [0x7bcf96]
+     410            0    -6155.851 1.0913936e-11 -0.0011954718 1.7222838e-11 8.2779339e-12 
-[pharsalus:46010] [ 8] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15command_creatorINS_8MinimizeEEEvPNS_6LAMMPSEiPPc+0x33) [0x798c83]
+     420            0    -6155.851 1.0913936e-11 -0.0011954718 1.7421602e-11 8.0918605e-12 
-[pharsalus:46010] [ 9] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15execute_commandEv+0x7a7) [0x7964e7]
+     430            0    -6155.851 1.0913936e-11 -0.0011954718 1.7416773e-11 8.3816287e-12 
-[pharsalus:46010] [10] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input4fileEv+0x63c) [0x7984cc]
+     440            0    -6155.851 1.0913936e-11 -0.0011954718 1.7347863e-11 8.4523499e-12 
-[pharsalus:46010] [11] ../../../lmp_openmpi(main+0x49) [0x7a6409]
+     450            0    -6155.851 1.0913936e-11 -0.0011954718 1.7408828e-11 8.1795681e-12 
-[pharsalus:46010] [12] /lib64/libc.so.6(__libc_start_main+0xfd) [0x3e7c21ecdd]
+     460            0    -6155.851 1.0913936e-11 -0.0011954718 1.7534991e-11 8.308576e-12 
-[pharsalus:46010] [13] ../../../lmp_openmpi() [0x538bc9]
+     470            0    -6155.851 1.0913936e-11 -0.0011954718 1.7459565e-11 8.2645002e-12 
-[pharsalus:46010] *** End of error message ***
+     480            0    -6155.851 1.0913936e-11 -0.0011954718 1.7273457e-11 8.5179641e-12 
-[pharsalus:46012] [ 8] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15command_creatorINS_8MinimizeEEEvPNS_6LAMMPSEiPPc+0x33) [0x798c83]
+     490            0    -6155.851 1.0913936e-11 -0.0011954718 1.7452029e-11 8.4042773e-12 
-[pharsalus:46012] [ 9] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15execute_commandEv+0x7a7) [0x7964e7]
+     500            0    -6155.851 1.0913936e-11 -0.0011954718 1.7463576e-11 8.1070706e-12 
-[pharsalus:46012] [10] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input4fileEv+0x63c) [0x7984cc]
+Loop time of 47.2134 on 4 procs for 500 steps with 846 atoms
-[pharsalus:46012] [11] ../../../lmp_openmpi(main+0x49) [0x7a6409]
+
-[pharsalus:46012] [12] /lib64/libc.so.6(__libc_start_main+0xfd) [0x3e7c21ecdd]
+Minimization stats:
-[pharsalus:46012] [13] ../../../lmp_openmpi() [0x538bc9]
+  Stopping criterion = max force evaluations
-[pharsalus:46012] *** End of error message ***
+  Energy initial, next-to-last, final = 
---------------------------------------------------------------------------
+        -6155.85097822      -6155.8510078      -6155.8510078
-mpirun noticed that process rank 2 with PID 46011 on node pharsalus exited on signal 11 (Segmentation fault).
+  Force two-norm initial, final = 0.00144775 6.46495e-12
---------------------------------------------------------------------------
+  Force max component initial, final = 0.000150789 6.70891e-13
+  Final line search alpha, max atom move = 1 6.70891e-13
+  Iterations, force evaluations = 500 1000
+
+Pair  time (%) = 7.6071 (16.1121)
+Neigh time (%) = 0 (0)
+Comm  time (%) = 0.754668 (1.59842)
+Outpt time (%) = 0.00579727 (0.0122789)
+Other time (%) = 38.8459 (82.2772)
+
+Nlocal:    211.5 ave 216 max 198 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Nghost:    195.75 ave 261 max 126 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+Neighs:    0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs:  48199.5 ave 53136 max 41085 min
+Histogram: 1 0 0 1 0 0 0 0 0 2
+
+Total # of neighbors = 192798
+Ave neighs/atom = 227.894
+Neighbor list builds = 0
+Dangerous builds = 0
+  #min_style sd
+  #min_modify line backtrack
+  #minimize 0 0 1000 1000
+  fix_modify AtC output now
+
+  # u = F L^3 / 3 EI --> EI = F L^3 / 3 u
+  variable Q equal c_Q
+  variable ux equal ${dx}
+  variable ux equal 1.0913936421275138855e-11
+  variable uz equal ${dz}
+  variable uz equal -0.0011954718283959664404
+  variable Fx equal f_FIX[1]
+  variable Fz equal f_FIX[3]
+  variable EI equal ${Fx}*${Lfree}*${Lfree}*${Lfree}/3./${ux}
+  variable EI equal 1.7463575724407931489e-11*${Lfree}*${Lfree}*${Lfree}/3./${ux}
+  variable EI equal 1.7463575724407931489e-11*90*${Lfree}*${Lfree}/3./${ux}
+  variable EI equal 1.7463575724407931489e-11*90*90*${Lfree}/3./${ux}
+  variable EI equal 1.7463575724407931489e-11*90*90*90/3./${ux}
+  variable EI equal 1.7463575724407931489e-11*90*90*90/3./1.0913936421275138855e-11
+  variable EI equal ${EI}*${eV2J}*${A2m}
+  variable EI equal 388828.44257354736328*${eV2J}*${A2m}
+  variable EI equal 388828.44257354736328*1.6021764600000000642e-19*${A2m}
+  variable EI equal 388828.44257354736328*1.6021764600000000642e-19*1.0000000000000000364e-10
+  print ">> V $b $a F ${Fx} ${Fz} u ${ux} ${uz} Q $Q EI ${EI}"
+>> V -0 0 F 1.7463575724407931489e-11 8.1070705704178180895e-12 u 1.0913936421275138855e-11 -0.0011954718283959664404 Q 0 EI 6.2297177766979946381e-24
+
+  next i
+jump SELF loop_i
+  variable b equal ($i-1)*${Vg}/${ng}/${Lz}
+  variable b equal (2-1)*${Vg}/${ng}/${Lz}
+  variable b equal (2-1)*0.14999999999999999445/${ng}/${Lz}
+  variable b equal (2-1)*0.14999999999999999445/3/${Lz}
+  variable b equal (2-1)*0.14999999999999999445/3/-51103.063299276320322
+  fix_modify AtC  fix electric_potential all linear 0 0 0 $b 0 $a ${V0} # <<<ALL
+  fix_modify AtC  fix electric_potential all linear 0 0 0 -9.7841492802855238901e-07 0 $a ${V0} 
+  fix_modify AtC  fix electric_potential all linear 0 0 0 -9.7841492802855238901e-07 0 0 ${V0} 
+  fix_modify AtC  fix electric_potential all linear 0 0 0 -9.7841492802855238901e-07 0 0 1 
+ ATC: created function : 1 + -9.78415e-07(x-0)+0(y-0)+0(z-0)
+  min_style cg
+  min_modify line quadratic
+  minimize 0 0 1000 1000
+WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173)
+Setting up minimization ...
+ ATC: WARNING: material: [cnt] cannot find electron_flux
+ ATC: WARNING: physics model: [electrostatic], material: [cnt] does not provide all interfaces for <electron_density> physics and will be treated as null 
+Memory usage per processor = 51.8077 Mbytes
+Step Q PotEng dx dz FIX[1] FIX[3] 
+     500            0    -6155.851 0.0003179655 -0.0011954718 1.7463576e-11 8.1070706e-12 
+     510            0    -6155.851 0.0003179655 -0.0011954718 1.7251516e-11 8.5466079e-12 
+     520            0    -6155.851 0.0003179655 -0.0011954718 1.7276357e-11 8.2207574e-12 
+     530            0    -6155.851 0.0003179655 -0.0011954718  1.75636e-11 8.4386942e-12 
+     540            0    -6155.851 0.0003179655 -0.0011954718 1.7522834e-11 8.5189633e-12 
+     550            0    -6155.851 0.0003179655 -0.0011954718 1.7338121e-11 8.1677998e-12 
+     560            0    -6155.851 0.0003179655 -0.0011954718 1.7448248e-11 8.4081631e-12 
+     570            0    -6155.851 0.0003179655 -0.0011954718 1.7392986e-11 8.5064178e-12 
+     580            0    -6155.851 0.0003179655 -0.0011954718 1.7444438e-11 8.5607077e-12 
+     590            0    -6155.851 0.0003179655 -0.0011954718 1.7296425e-11 8.4051655e-12 
+     600            0    -6155.851 0.0003179655 -0.0011954718 1.7447616e-11 8.3621998e-12 
+     610            0    -6155.851 0.0003179655 -0.0011954718 1.7417904e-11 8.3870688e-12 
+     620            0    -6155.851 0.0003179655 -0.0011954718 1.7328212e-11 8.6393115e-12 
+     630            0    -6155.851 0.0003179655 -0.0011954718 1.7411971e-11 8.4993124e-12 
+     640            0    -6155.851 0.0003179655 -0.0011954718 1.7426383e-11 8.6461949e-12 
+     650            0    -6155.851 0.0003179655 -0.0011954718 1.7399009e-11 8.3740792e-12 
+     660            0    -6155.851 0.0003179655 -0.0011954718 1.737387e-11 8.4294793e-12 
+     670            0    -6155.851 0.0003179655 -0.0011954718 1.7378914e-11 8.7023722e-12 
+     680            0    -6155.851 0.0003179655 -0.0011954718 1.734771e-11  8.80096e-12 
+     690            0    -6155.851 0.0003179655 -0.0011954718 1.7320447e-11 8.8147267e-12 
+     700            0    -6155.851 0.0003179655 -0.0011954718 1.7359548e-11 8.7029273e-12 
+     710            0    -6155.851 0.0003179655 -0.0011954718 1.7191474e-11 8.8338226e-12 
+     720            0    -6155.851 0.0003179655 -0.0011954718 1.7362872e-11 8.7141405e-12 
+     730            0    -6155.851 0.0003179655 -0.0011954718 1.7459898e-11 8.5019769e-12 
+     740            0    -6155.851 0.0003179655 -0.0011954718 1.724575e-11 8.7195806e-12 
+     750            0    -6155.851 0.0003179655 -0.0011954718 1.7368686e-11 8.9750429e-12 
+     760            0    -6155.851 0.0003179655 -0.0011954718 1.7282762e-11 8.5165208e-12 
+     770            0    -6155.851 0.0003179655 -0.0011954718 1.7351915e-11 8.6922691e-12 
+     780            0    -6155.851 0.0003179655 -0.0011954718 1.7261335e-11 8.8746788e-12 
+     790            0    -6155.851 0.0003179655 -0.0011954718 1.7332431e-11 8.4021679e-12 
+     800            0    -6155.851 0.0003179655 -0.0011954718 1.7336011e-11 8.6323171e-12 
+     810            0    -6155.851 0.0003179655 -0.0011954718 1.7329544e-11 8.656631e-12 
+     820            0    -6155.851 0.0003179655 -0.0011954718 1.7118616e-11 8.7636565e-12 
+     830            0    -6155.851 0.0003179655 -0.0011954718 1.7304474e-11 8.7291285e-12 
+     840            0    -6155.851 0.0003179655 -0.0011954718 1.7398697e-11 8.7205798e-12 
+     850            0    -6155.851 0.0003179655 -0.0011954718 1.7366813e-11 8.8165031e-12 
+     860            0    -6155.851 0.0003179655 -0.0011954718 1.7268856e-11 8.8138385e-12 
+     870            0    -6155.851 0.0003179655 -0.0011954718 1.7315867e-11 9.0394359e-12 
+     880            0    -6155.851 0.0003179655 -0.0011954718 1.7205706e-11 8.9996899e-12 
+     890            0    -6155.851 0.0003179655 -0.0011954718 1.7218945e-11 9.0571994e-12 
+     900            0    -6155.851 0.0003179655 -0.0011954718 1.7313557e-11 8.9475094e-12 
+     910            0    -6155.851 0.0003179655 -0.0011954718 1.7205095e-11 8.8882235e-12 
+     920            0    -6155.851 0.0003179655 -0.0011954718 1.7258906e-11 8.6174401e-12 
+     930            0    -6155.851 0.0003179655 -0.0011954718 1.7300519e-11 9.1007202e-12 
+     940            0    -6155.851 0.0003179655 -0.0011954718 1.7295516e-11 8.8616892e-12 
+     950            0    -6155.851 0.0003179655 -0.0011954718 1.7298798e-11 8.9259711e-12 
+     960            0    -6155.851 0.0003179655 -0.0011954718 1.7154941e-11 8.7637675e-12 
+     970            0    -6155.851 0.0003179655 -0.0011954718 1.7201674e-11 9.0283336e-12 
+     980            0    -6155.851 0.0003179655 -0.0011954718 1.7269717e-11 8.5640384e-12 
+     990            0    -6155.851 0.0003179655 -0.0011954718 1.7215684e-11 8.985479e-12 
+    1000            0    -6155.851 0.0003179655 -0.0011954718 1.7359402e-11 9.1016084e-12 
+Loop time of 52.4279 on 4 procs for 500 steps with 846 atoms
+
+Minimization stats:
+  Stopping criterion = max force evaluations
+  Energy initial, next-to-last, final = 
+         -6155.8510078      -6155.8510078      -6155.8510078
+  Force two-norm initial, final = 6.46495e-12 6.71492e-12
+  Force max component initial, final = 6.70891e-13 6.69757e-13
+  Final line search alpha, max atom move = 1 6.69757e-13
+  Iterations, force evaluations = 500 1000
+
+Pair  time (%) = 7.585 (14.4675)
+Neigh time (%) = 0 (0)
+Comm  time (%) = 1.125 (2.1458)
+Outpt time (%) = 0.0108191 (0.0206361)
+Other time (%) = 43.7071 (83.3661)
+
+Nlocal:    211.5 ave 216 max 198 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Nghost:    195.75 ave 261 max 126 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+Neighs:    0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs:  48199.5 ave 53136 max 41085 min
+Histogram: 1 0 0 1 0 0 0 0 0 2
+
+Total # of neighbors = 192798
+Ave neighs/atom = 227.894
+Neighbor list builds = 0
+Dangerous builds = 0
+  #min_style sd
+  #min_modify line backtrack
+  #minimize 0 0 1000 1000
+  fix_modify AtC output now
+
+  # u = F L^3 / 3 EI --> EI = F L^3 / 3 u
+  variable Q equal c_Q
+  variable ux equal ${dx}
+  variable ux equal 0.0003179654981977364514
+  variable uz equal ${dz}
+  variable uz equal -0.0011954718283959664404
+  variable Fx equal f_FIX[1]
+  variable Fz equal f_FIX[3]
+  variable EI equal ${Fx}*${Lfree}*${Lfree}*${Lfree}/3./${ux}
+  variable EI equal 1.7359402110228572269e-11*${Lfree}*${Lfree}*${Lfree}/3./${ux}
+  variable EI equal 1.7359402110228572269e-11*90*${Lfree}*${Lfree}/3./${ux}
+  variable EI equal 1.7359402110228572269e-11*90*90*${Lfree}/3./${ux}
+  variable EI equal 1.7359402110228572269e-11*90*90*90/3./${ux}
+  variable EI equal 1.7359402110228572269e-11*90*90*90/3./0.0003179654981977364514
+  variable EI equal ${EI}*${eV2J}*${A2m}
+  variable EI equal 0.013266642880109728517*${eV2J}*${A2m}
+  variable EI equal 0.013266642880109728517*1.6021764600000000642e-19*${A2m}
+  variable EI equal 0.013266642880109728517*1.6021764600000000642e-19*1.0000000000000000364e-10
+  print ">> V $b $a F ${Fx} ${Fz} u ${ux} ${uz} Q $Q EI ${EI}"
+>> V -9.7841492802855238901e-07 0 F 1.7359402110228572269e-11 9.1016083558770333184e-12 u 0.0003179654981977364514 -0.0011954718283959664404 Q 0 EI 2.125550292573840973e-31
+
+  next i
+jump SELF loop_i
+  variable b equal ($i-1)*${Vg}/${ng}/${Lz}
+  variable b equal (3-1)*${Vg}/${ng}/${Lz}
+  variable b equal (3-1)*0.14999999999999999445/${ng}/${Lz}
+  variable b equal (3-1)*0.14999999999999999445/3/${Lz}
+  variable b equal (3-1)*0.14999999999999999445/3/-51103.063299276320322
+  fix_modify AtC  fix electric_potential all linear 0 0 0 $b 0 $a ${V0} # <<<ALL
+  fix_modify AtC  fix electric_potential all linear 0 0 0 -1.956829856057104778e-06 0 $a ${V0} 
+  fix_modify AtC  fix electric_potential all linear 0 0 0 -1.956829856057104778e-06 0 0 ${V0} 
+  fix_modify AtC  fix electric_potential all linear 0 0 0 -1.956829856057104778e-06 0 0 1 
+ ATC: created function : 1 + -1.95683e-06(x-0)+0(y-0)+0(z-0)
+  min_style cg
+  min_modify line quadratic
+  minimize 0 0 1000 1000
+WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173)
+Setting up minimization ...
+ ATC: WARNING: material: [cnt] cannot find electron_flux
+ ATC: WARNING: physics model: [electrostatic], material: [cnt] does not provide all interfaces for <electron_density> physics and will be treated as null 
+Memory usage per processor = 51.8077 Mbytes
+Step Q PotEng dx dz FIX[1] FIX[3] 
+    1000            0    -6155.851 0.00031796548 -0.0011954718 1.7359402e-11 9.1016084e-12 
+    1010            0    -6155.851 0.00031796548 -0.0011954718  1.72647e-11 8.9737107e-12 
+    1020            0    -6155.851 0.00031796548 -0.0011954718 1.7298243e-11 9.3161034e-12 
+    1030            0    -6155.851 0.00031796548 -0.0011954718 1.7292941e-11 8.7504448e-12 
+    1040            0    -6155.851 0.00031796548 -0.0011954718 1.7324222e-11 8.9780405e-12 
+    1050            0    -6155.851 0.00031796548 -0.0011954718 1.7239831e-11 8.8595797e-12 
+    1060            0    -6155.851 0.00031796548 -0.0011954718 1.7318608e-11 8.6920471e-12 
+    1070            0    -6155.851 0.00031796548 -0.0011954718 1.7192938e-11 8.8485885e-12 
+    1080            0    -6155.851 0.00031796548 -0.0011954718 1.7274428e-11 8.8733465e-12 
+    1090            0    -6155.851 0.00031796548 -0.0011954718 1.7129246e-11 9.0292218e-12 
+    1100            0    -6155.851 0.00031796548 -0.0011954718 1.7195401e-11 9.1879837e-12 
+    1110            0    -6155.851 0.00031796548 -0.0011954718 1.7221478e-11 8.9610541e-12 
+    1120            0    -6155.851 0.00031796548 -0.0011954718 1.7302357e-11 9.2608143e-12 
+    1130            0    -6155.851 0.00031796548 -0.0011954718 1.7290416e-11 9.0714103e-12 
+    1140            0    -6155.851 0.00031796548 -0.0011954718 1.7198343e-11  9.21907e-12 
+    1150            0    -6155.851 0.00031796548 -0.0011954718 1.7163059e-11 9.2147401e-12 
+    1160            0    -6155.851 0.00031796548 -0.0011954718 1.7186443e-11 9.0759622e-12 
+    1170            0    -6155.851 0.00031796548 -0.0011954718 1.7350291e-11 9.0307761e-12 
+    1180            0    -6155.851 0.00031796548 -0.0011954718 1.7178033e-11 8.9124264e-12 
+    1190            0    -6155.851 0.00031796548 -0.0011954718 1.7142825e-11 9.4578789e-12 
+    1200            0    -6155.851 0.00031796548 -0.0011954718 1.7238853e-11 8.9984686e-12 
+    1210            0    -6155.851 0.00031796548 -0.0011954718 1.7307909e-11 8.8733465e-12 
+    1220            0    -6155.851 0.00031796548 -0.0011954718 1.7251884e-11 9.2414965e-12 
+    1230            0    -6155.851 0.00031796548 -0.0011954718 1.7304682e-11 9.1451291e-12 
+    1240            0    -6155.851 0.00031796548 -0.0011954718 1.7177992e-11 9.1870955e-12 
+    1250            0    -6155.851 0.00031796548 -0.0011954718 1.7087293e-11 9.1605612e-12 
+    1260            0    -6155.851 0.00031796548 -0.0011954718 1.7135144e-11 9.0688568e-12 
+    1270            0    -6155.851 0.00031796548 -0.0011954718 1.7224919e-11 9.0758512e-12 
+    1280            0    -6155.851 0.00031796548 -0.0011954718 1.7203346e-11 9.1016084e-12 
+    1290            0    -6155.851 0.00031796548 -0.0011954718 1.7203673e-11 9.2676977e-12 
+    1300            0    -6155.851 0.00031796548 -0.0011954718 1.7155246e-11 9.1611163e-12 
+    1310            0    -6155.851 0.00031796548 -0.0011954718 1.7048158e-11 9.2623686e-12 
+    1320            0    -6155.851 0.00031796548 -0.0011954718 1.7049185e-11 9.2745811e-12 
+    1330            0    -6155.851 0.00031796548 -0.0011954718 1.7226918e-11 9.383605e-12 
+    1340            0    -6155.851 0.00031796548 -0.0011954718 1.7146114e-11 9.0593089e-12 
+    1350            0    -6155.851 0.00031796548 -0.0011954718 1.7130807e-11 9.2582608e-12 
+    1360            0    -6155.851 0.00031796548 -0.0011954718 1.7170206e-11 9.4171337e-12 
+    1370            0    -6155.851 0.00031796548 -0.0011954718 1.7139155e-11 9.0635277e-12 
+    1380            0    -6155.851 0.00031796548 -0.0011954718 1.7048789e-11 9.1849861e-12 
+    1390            0    -6155.851 0.00031796548 -0.0011954718 1.7176548e-11 9.2297281e-12 
+    1400            0    -6155.851 0.00031796548 -0.0011954718 1.7135373e-11 9.2431618e-12 
+    1410            0    -6155.851 0.00031796548 -0.0011954718 1.7186665e-11 9.3181018e-12 
+    1420            0    -6155.851 0.00031796548 -0.0011954718 1.7178928e-11 9.4295682e-12 
+    1430            0    -6155.851 0.00031796548 -0.0011954718 1.7148834e-11 9.4859676e-12 
+    1440            0    -6155.851 0.00031796548 -0.0011954718 1.715662e-11 9.3871577e-12 
+    1450            0    -6155.851 0.00031796548 -0.0011954718 1.7190711e-11 9.3713926e-12 
+    1460            0    -6155.851 0.00031796548 -0.0011954718 1.7210958e-11 9.5933261e-12 
+    1470            0    -6155.851 0.00031796548 -0.0011954718 1.7199183e-11 9.4561026e-12 
+    1480            0    -6155.851 0.00031796548 -0.0011954718 1.7054681e-11 9.3104413e-12 
+    1490            0    -6155.851 0.00031796548 -0.0011954718 1.722188e-11 9.3294261e-12 
+    1500            0    -6155.851 0.00031796548 -0.0011954718 1.7142694e-11 9.3715036e-12 
+Loop time of 45.7556 on 4 procs for 500 steps with 846 atoms
+
+Minimization stats:
+  Stopping criterion = max force evaluations
+  Energy initial, next-to-last, final = 
+         -6155.8510078      -6155.8510078      -6155.8510078
+  Force two-norm initial, final = 6.71492e-12 6.81183e-12
+  Force max component initial, final = 6.69757e-13 8.93204e-13
+  Final line search alpha, max atom move = 1 8.93204e-13
+  Iterations, force evaluations = 500 1000
+
+Pair  time (%) = 7.4391 (16.2583)
+Neigh time (%) = 0 (0)
+Comm  time (%) = 0.7151 (1.56287)
+Outpt time (%) = 0.00588948 (0.0128716)
+Other time (%) = 37.5955 (82.1659)
+
+Nlocal:    211.5 ave 216 max 198 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Nghost:    195.75 ave 261 max 126 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+Neighs:    0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs:  48199.5 ave 53136 max 41085 min
+Histogram: 1 0 0 1 0 0 0 0 0 2
+
+Total # of neighbors = 192798
+Ave neighs/atom = 227.894
+Neighbor list builds = 0
+Dangerous builds = 0
+  #min_style sd
+  #min_modify line backtrack
+  #minimize 0 0 1000 1000
+  fix_modify AtC output now
+
+  # u = F L^3 / 3 EI --> EI = F L^3 / 3 u
+  variable Q equal c_Q
+  variable ux equal ${dx}
+  variable ux equal 0.0003179654813720844686
+  variable uz equal ${dz}
+  variable uz equal -0.0011954718283959664404
+  variable Fx equal f_FIX[1]
+  variable Fz equal f_FIX[3]
+  variable EI equal ${Fx}*${Lfree}*${Lfree}*${Lfree}/3./${ux}
+  variable EI equal 1.714269351471564562e-11*${Lfree}*${Lfree}*${Lfree}/3./${ux}
+  variable EI equal 1.714269351471564562e-11*90*${Lfree}*${Lfree}/3./${ux}
+  variable EI equal 1.714269351471564562e-11*90*90*${Lfree}/3./${ux}
+  variable EI equal 1.714269351471564562e-11*90*90*90/3./${ux}
+  variable EI equal 1.714269351471564562e-11*90*90*90/3./0.0003179654813720844686
+  variable EI equal ${EI}*${eV2J}*${A2m}
+  variable EI equal 0.013101027526950992722*${eV2J}*${A2m}
+  variable EI equal 0.013101027526950992722*1.6021764600000000642e-19*${A2m}
+  variable EI equal 0.013101027526950992722*1.6021764600000000642e-19*1.0000000000000000364e-10
+  print ">> V $b $a F ${Fx} ${Fz} u ${ux} ${uz} Q $Q EI ${EI}"
+>> V -1.956829856057104778e-06 0 F 1.714269351471564562e-11 9.3715035731634088734e-12 u 0.0003179654813720844686 -0.0011954718283959664404 Q 0 EI 2.0990157905492896479e-31
+
+  next i
+jump SELF loop_i

examples/USER/atc/elastic/in.cnt_electrostatic

@@ -9,7 +9,7 @@ lattice       diamond  3.6
 pair_style    tersoff
 boundary	s s f
 
-read_data  tube_8_4.data
+read_data  tube_8_4.init
 
 # PARAMETERS-----------------------------
 variable L equal zhi-zlo

examples/USER/atc/elastic/in.cnt_fixed_charge

@@ -6,7 +6,7 @@ dielectric      1.
 variable type string "_charge"
 boundary	s s f
 # read in CNT
-read_data  cnt_9_0_100${type}.data
+read_data  cnt_9_0_100${type}.init
 lattice       diamond  3.6 # NOTE ???
 pair_style  airebo 3.0
 pair_coeff  * * ./CH.airebo C

examples/USER/atc/elastic/in.electrostatic_bending

@@ -7,7 +7,7 @@ variable type string "_charge"
 
 boundary	s s f
 # read in CNT
-read_data  cnt_9_0_100${type}.data
+read_data  cnt_9_0_100${type}.init
 lattice       diamond  3.6 # NOTE ???
 pair_style  airebo 3.0
 pair_coeff  * * ./CH.airebo C

examples/USER/atc/elastic/no_atoms.screen

@@ -23,43 +23,43 @@ Setting up run ...
 Memory usage per processor = 0.432442 Mbytes
 Step CPU 
        0            0 
-     100   0.19585419 
+     100   0.21557307 
-     200   0.39086509 
+     200   0.41642809 
-     300   0.59599113 
+     300    0.6179831 
-     400   0.82120609 
+     400   0.82021117 
-     500    1.0167482 
+     500      1.02105 
-     600     1.213465 
+     600     1.220226 
-     700    1.4120791 
+     700    1.4216061 
-     800     1.607903 
+     800    1.6228402 
-     900    1.8032651 
+     900    1.8280079 
-    1000    1.9999621 
+    1000    2.0404971 
-    1100      2.19662 
+    1100    3.5931602 
-    1200     2.392972 
+    1200    3.9245431 
-    1300     2.587976 
+    1300    4.1239731 
-    1400    2.7825871 
+    1400    4.3234711 
-    1500     2.977757 
+    1500     4.525166 
-    1600    3.1720822 
+    1600     4.725646 
-    1700    3.3665402 
+    1700    4.9276969 
-    1800     3.561393 
+    1800     5.128721 
-    1900      3.75788 
+    1900     5.329639 
-    2000    3.9529102 
+    2000     5.533586 
-    2100    4.1480532 
+    2100     6.269748 
-    2200    4.3415971 
+    2200    6.4875531 
-    2300    4.5353642 
+    2300    6.6839621 
-    2400     4.729471 
+    2400     6.879581 
-    2500    4.9241312 
+    2500    7.0752621 
-    2600     5.118058 
+    2600     7.271199 
-    2700     5.313123 
+    2700    7.4665451 
-    2800     5.506644 
+    2800     7.661917 
-    2900    5.7003391 
+    2900     7.856883 
-    3000     5.894887 
+    3000    8.0528409 
-Loop time of 5.89491 on 4 procs for 3000 steps with 0 atoms
+Loop time of 8.05285 on 4 procs for 3000 steps with 0 atoms
 
 Pair  time (%) = 0 (0)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 0.00215024 (0.0364762)
+Comm  time (%) = 0.00228244 (0.0283432)
-Outpt time (%) = 0.0040859 (0.0693124)
+Outpt time (%) = 0.00645781 (0.0801927)
-Other time (%) = 5.88867 (99.8942)
+Other time (%) = 8.04411 (99.8915)
 
 Nlocal:    0 ave 0 max 0 min
 Histogram: 4 0 0 0 0 0 0 0 0 0

examples/USER/atc/elastic/no_atoms_cb.screen

@@ -5,11 +5,11 @@ Created orthogonal box = (0 0 0) to (525.623 52.5623 52.5623)
 ATC: constructing elastic coupling with parameter file Ar_CauchyBorn.mat
  ATC: version 2.0
  ATC: peratom PE compute created with ID: 3
-using face quad!
-using face quad!
-using face quad!
  ATC: computed mass density : 1.10041
  ATC: 1 materials defined from Ar_CauchyBorn.mat
+using face quad!
+using face quad!
+using face quad!
  ATC: created uniform mesh with 104 nodes, 26 unique nodes, and 25 elements
 using face quad!
  ATC: created nodeset lbc with 1 nodes
@@ -26,43 +26,43 @@ Setting up run ...
 Memory usage per processor = 0.432442 Mbytes
 Step CPU 
        0            0 
-     100    2.1487799 
+     100    2.1066351 
-     200    4.1481848 
+     200     4.140079 
-     300     7.412642 
+     300    6.1538899 
-     400    9.6907878 
+     400    8.1631861 
-     500    11.643677 
+     500    10.181937 
-     600    13.599353 
+     600    12.204611 
-     700     15.55519 
+     700    14.223403 
-     800    17.510581 
+     800    17.350649 
-     900    19.459496 
+     900     19.90096 
-    1000    21.414392 
+    1000    21.898739 
-    1100    23.370743 
+    1100    23.938567 
-    1200     26.28022 
+    1200    26.278074 
-    1300    28.605597 
+    1300     28.28702 
-    1400    30.586462 
+    1400    30.292373 
-    1500      32.5365 
+    1500    32.318474 
-    1600    34.481518 
+    1600    34.354097 
-    1700    36.419934 
+    1700    37.096822 
-    1800    38.358634 
+    1800    39.421984 
-    1900     40.29752 
+    1900    41.417953 
-    2000    42.238558 
+    2000     43.41916 
-    2100    45.087001 
+    2100    45.446625 
-    2200     47.32252 
+    2200    47.446915 
-    2300    49.377443 
+    2300    49.560144 
-    2400    51.324046 
+    2400    51.568924 
-    2500    53.267819 
+    2500    54.260083 
-    2600     55.21533 
+    2600    57.053021 
-    2700    57.160197 
+    2700     59.37361 
-    2800     59.10475 
+    2800    61.375514 
-    2900    61.047967 
+    2900    63.364057 
-    3000    62.992302 
+    3000    65.359522 
-Loop time of 62.9923 on 4 procs for 3000 steps with 0 atoms
+Loop time of 65.3595 on 4 procs for 3000 steps with 0 atoms
 
 Pair  time (%) = 0 (0)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 0.0045175 (0.0071715)
+Comm  time (%) = 0.00770777 (0.0117929)
-Outpt time (%) = 0.016863 (0.0267699)
+Outpt time (%) = 0.0109929 (0.0168192)
-Other time (%) = 62.9709 (99.9661)
+Other time (%) = 65.3408 (99.9714)
 
 Nlocal:    0 ave 0 max 0 min
 Histogram: 4 0 0 0 0 0 0 0 0 0

examples/USER/atc/elastic/no_atoms_cb_linear.screen

@@ -27,43 +27,43 @@ Setting up run ...
 Memory usage per processor = 0.432442 Mbytes
 Step CPU 
        0            0 
-     100   0.24008894 
+     100   0.19531417 
-     200   0.43171406 
+     200   0.39033318 
-     300   0.62260008 
+     300   0.58423305 
-     400   0.82456493 
+     400   0.77834201 
-     500    1.0165939 
+     500   0.97313714 
-     600    1.2080688 
+     600     1.168437 
-     700    1.3988841 
+     700    1.3632851 
-     800    1.5905089 
+     800    1.5582452 
-     900     1.795099 
+     900    1.7559192 
-    1000    2.6819959 
+    1000    1.9559562 
-    1100    3.2110519 
+    1100    2.1555541 
-    1200     3.402272 
+    1200     2.355581 
-    1300     3.593389 
+    1300    2.5556512 
-    1400     3.784076 
+    1400    2.7564802 
-    1500     3.975776 
+    1500     3.104614 
-    1600    4.1671901 
+    1600    3.3745582 
-    1700    4.3586659 
+    1700    3.6645651 
-    1800    4.5500119 
+    1800     3.884989 
-    1900     4.740973 
+    1900    4.1365671 
-    2000    4.9328279 
+    2000     4.348335 
-    2100      5.29406 
+    2100    4.6592021 
-    2200     5.761905 
+    2200     4.898972 
-    2300    5.9892371 
+    2300    5.1837392 
-    2400    6.1819849 
+    2400    5.7676222 
-    2500    6.3752038 
+    2500     6.870537 
-    2600     6.567533 
+    2600     7.070621 
-    2700    6.7595909 
+    2700    7.3157592 
-    2800     6.951714 
+    2800    7.6500981 
-    2900    7.1433411 
+    2900     7.894762 
-    3000    7.3404701 
+    3000    8.1367352 
-Loop time of 7.34049 on 4 procs for 3000 steps with 0 atoms
+Loop time of 8.13676 on 4 procs for 3000 steps with 0 atoms
 
 Pair  time (%) = 0 (0)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 0.0020436 (0.0278402)
+Comm  time (%) = 0.00204152 (0.0250901)
-Outpt time (%) = 0.0107203 (0.146043)
+Outpt time (%) = 0.0049302 (0.0605916)
-Other time (%) = 7.32772 (99.8261)
+Other time (%) = 8.12979 (99.9143)
 
 Nlocal:    0 ave 0 max 0 min
 Histogram: 4 0 0 0 0 0 0 0 0 0

examples/USER/atc/fluids/bar1d_fluids.screen

@@ -20,22 +20,22 @@ Memory usage per processor = 18.9868 Mbytes
 Step CPU TotEng PotEng AtC[1] Temp AtC[2] 
      0       0   -994.32071   -1292.1036    1073.0916         99.9          100 
    200     1.1   -1039.0541   -1337.1351    1073.0916          100          100 
-   400     2.9   -1063.5946   -1361.6756    1073.0916          100          100 
+   400     2.2   -1063.5946   -1361.6756    1073.0916          100          100 
-   600     3.8   -1074.9626   -1373.0436    1073.0916          100          100 
+   600       3   -1074.9626   -1373.0436    1073.0916          100          100 
-   800     4.8   -1081.7626   -1379.8436    1073.0916          100          100 
+   800     3.9   -1081.7626   -1379.8436    1073.0916          100          100 
-  1000     5.8   -1078.0299   -1376.1109    1073.0916          100          100 
+  1000     4.7   -1078.0299   -1376.1109    1073.0916          100          100 
-  1200     6.6   -1084.8934   -1382.9744    1073.0916          100          100 
+  1200     5.6   -1084.8934   -1382.9744    1073.0916          100          100 
-  1400     7.3   -1082.8007   -1380.8817    1073.0916          100          100 
+  1400     6.4   -1082.8007   -1380.8817    1073.0916          100          100 
-  1600     8.1   -1091.2229   -1389.3039    1073.0916          100          100 
+  1600     7.3   -1091.2229   -1389.3039    1073.0916          100          100 
-  1800     8.9   -1089.9946   -1388.0756    1073.0916          100          100 
+  1800     8.2   -1089.9946   -1388.0756    1073.0916          100          100 
-  2000     9.6    -1090.382    -1388.463    1073.0916          100          100 
+  2000       9    -1090.382    -1388.463    1073.0916          100          100 
-Loop time of 9.6297 on 4 procs for 2000 steps with 1288 atoms
+Loop time of 9.04165 on 4 procs for 2000 steps with 1288 atoms
 
-Pair  time (%) = 4.33154 (44.981)
+Pair  time (%) = 4.58364 (50.6947)
-Neigh time (%) = 1.95523 (20.3041)
+Neigh time (%) = 1.84137 (20.3654)
-Comm  time (%) = 1.60375 (16.6542)
+Comm  time (%) = 1.23272 (13.6338)
-Outpt time (%) = 0.00281453 (0.0292276)
+Outpt time (%) = 0.00281537 (0.0311377)
-Other time (%) = 1.73637 (18.0314)
+Other time (%) = 1.3811 (15.2749)
 
 Nlocal:    322 ave 348 max 291 min
 Histogram: 1 0 1 0 0 0 0 0 0 2
@@ -57,33 +57,33 @@ Setting up run ...
 Memory usage per processor = 25.6115 Mbytes
 Step CPU TotEng PotEng AtC[1] Temp AtC[2] 
      0       0    -1090.382    -1388.463    1073.0916          100          100 
-   100    0.44   -1087.5927   -1390.2846     1075.454    101.54684    100.25977 
+   100    0.47   -1087.5927   -1390.2846     1075.454    101.54684    100.25977 
-   200    0.88   -1081.8609   -1380.2432    1075.0766    100.10105    100.30105 
+   200    0.94   -1081.8609   -1380.2432    1075.0766    100.10105    100.30105 
-   300     1.3   -1076.5286   -1384.5736    1077.5462     103.3427    100.56974 
+   300     1.4   -1076.5286   -1384.5736    1077.5462     103.3427    100.56974 
-   400     1.8   -1078.3503   -1388.7033    1083.8991    104.11699    101.14862 
+   400     1.9   -1078.3503   -1388.7033    1083.8991    104.11699    101.14862 
-   500     2.2   -1074.2004   -1390.3057     1091.383    106.04678    101.81783 
+   500     2.4   -1074.2004   -1390.3057     1091.383    106.04678    101.81783 
-   600     2.7   -1072.5105   -1390.2059    1098.5161    106.58021    102.45902 
+   600     2.8   -1072.5105   -1390.2059    1098.5161    106.58021    102.45902 
-   700     3.1   -1065.5654   -1373.1988    1105.2316    103.20464    103.06686 
+   700     3.3   -1065.5654   -1373.1988    1105.2316    103.20464    103.06686 
-   800     3.6   -1062.4651   -1386.6034     1110.624    108.74168    103.56901 
+   800     3.8   -1062.4651   -1386.6034     1110.624    108.74168    103.56901 
-   900       4    -1054.767     -1378.04    1119.5121    108.45141    104.35038 
+   900     4.3    -1054.767     -1378.04    1119.5121    108.45141    104.35038 
-  1000     4.5   -1048.6471   -1376.1878    1129.6369    109.88311    105.23054 
+  1000     4.7   -1048.6471   -1376.1878    1129.6369    109.88311    105.23054 
-  1100     4.9   -1049.0911   -1378.9232    1137.6524    110.65183    105.94222 
+  1100     5.4   -1049.0911   -1378.9232    1137.6524    110.65183    105.94222 
-  1200     5.3   -1048.3472   -1381.7201    1147.7652    111.83972    106.82141 
+  1200     5.9   -1048.3472   -1381.7201    1147.7652    111.83972    106.82141 
-  1300     5.8   -1051.0343   -1380.5791    1156.3021    110.55547    107.57474 
+  1300     6.3   -1051.0343   -1380.5791    1156.3021    110.55547    107.57474 
-  1400     6.2   -1047.5028   -1377.2009     1162.231    110.60686    108.11974 
+  1400     6.8   -1047.5028   -1377.2009     1162.231    110.60686    108.11974 
-  1500     6.7   -1049.3227   -1379.9459    1168.2617    110.91724    108.67288 
+  1500     7.5   -1049.3227   -1379.9459    1168.2617    110.91724    108.67288 
-  1600     7.1   -1044.2411   -1376.4008    1172.3108    111.43272    109.06773 
+  1600     8.2   -1044.2411   -1376.4008    1172.3108    111.43272    109.06773 
-  1700     7.6   -1041.3107   -1376.9092    1178.0968    112.58635    109.60132 
+  1700     8.7   -1041.3107   -1376.9092    1178.0968    112.58635    109.60132 
-  1800     8.1   -1041.7106   -1387.1043    1185.6231    115.87242    110.27393 
+  1800     9.2   -1041.7106   -1387.1043    1185.6231    115.87242    110.27393 
-  1900     8.5   -1032.7907   -1374.3649    1193.8935    114.59107    111.00596 
+  1900     9.7   -1032.7907   -1374.3649    1193.8935    114.59107    111.00596 
-  2000       9   -1026.8551   -1378.0117    1201.8627    117.80577    111.71394 
+  2000      11   -1026.8551   -1378.0117    1201.8627    117.80577    111.71394 
-Loop time of 8.97422 on 4 procs for 2000 steps with 1288 atoms
+Loop time of 11.2746 on 4 procs for 2000 steps with 1288 atoms
 
-Pair  time (%) = 4.15928 (46.347)
+Pair  time (%) = 4.72937 (41.9472)
-Neigh time (%) = 1.84721 (20.5836)
+Neigh time (%) = 1.91532 (16.9879)
-Comm  time (%) = 0.584319 (6.51108)
+Comm  time (%) = 1.47289 (13.0638)
-Outpt time (%) = 0.0101258 (0.112832)
+Outpt time (%) = 0.010129 (0.0898395)
-Other time (%) = 2.37328 (26.4455)
+Other time (%) = 3.14687 (27.9112)
 
 Nlocal:    322 ave 342 max 299 min
 Histogram: 1 0 1 0 0 0 0 0 0 2
@@ -166,98 +166,98 @@ Step CPU TotEng PotEng AtC[1] Temp AtC[2]
 
  ATC: P0,  Iterative solve for lambda failed to converge after 50 iterations, final tolerance was 2.79083
 
-terminate called after throwing an instance of 'ATC::ATC_Error'
-terminate called after throwing an instance of 'ATC::ATC_Error'
-terminate called after throwing an instance of 'terminate called after throwing an instance of 'ATC::ATC_Error'
  ATC: P2, ERROR: CG solve did not converge, iterations: 4 residual: -nan
  ATC: P3, ERROR: CG solve did not converge, iterations: 4 residual: -nan
  ATC: P1, ERROR: CG solve did not converge, iterations: 4 residual: -nan
  ATC: P0, ERROR: CG solve did not converge, iterations: 4 residual: -nan
-[pharsalus:45802] *** Process received signal ***
+terminate called after throwing an instance of 'ATC::ATC_Error'
-[pharsalus:45802] Signal: Aborted (6)
+terminate called after throwing an instance of 'ATC::ATC_Error'
-[pharsalus:45802] Signal code:  (-6)
+terminate called after throwing an instance of 'ATC::ATC_Error'
-[pharsalus:45804] *** Process received signal ***
+[pharsalus:18190] *** Process received signal ***
-[pharsalus:45804] Signal: Aborted (6)
+terminate called after throwing an instance of 'ATC::ATC_Error'
-[pharsalus:45804] Signal code:  (-6)
+[pharsalus:18193] *** Process received signal ***
-[pharsalus:45803] *** Process received signal ***
+[pharsalus:18193] Signal: Aborted (6)
-[pharsalus:45803] Signal: Aborted (6)
+[pharsalus:18193] Signal code:  (-6)
-[pharsalus:45803] Signal code:  (-6)
+[pharsalus:18189] *** Process received signal ***
-ATC::ATC_Error'
+[pharsalus:18190] Signal: Aborted (6)
-[pharsalus:45805] *** Process received signal ***
+[pharsalus:18190] Signal code:  (-6)
-[pharsalus:45805] Signal: Aborted (6)
+[pharsalus:18191] *** Process received signal ***
-[pharsalus:45805] Signal code:  (-6)
+[pharsalus:18191] Signal: Aborted (6)
-[pharsalus:45802] [ 0] /lib64/libpthread.so.0() [0x3e7ce0f500]
+[pharsalus:18191] Signal code:  (-6)
-[pharsalus:45804] [ 0] /lib64/libpthread.so.0() [0x3e7ce0f500]
+[pharsalus:18189] Signal: Aborted (6)
-[pharsalus:45804] [ 1] /lib64/libc.so.6(gsignal+0x35) [0x3e7c2328a5]
+[pharsalus:18189] Signal code:  (-6)
-[pharsalus:45804] [ 2] /lib64/libc.so.6(abort+0x175) [0x3e7c234085]
+[pharsalus:18190] [ 0] /lib64/libpthread.so.0() [0x3e7ce0f500]
-[pharsalus:45804] [ 3] /usr/lib64/libstdc++.so.6(_ZN9__gnu_cxx27__verbose_terminate_handlerEv+0x12d) [0x3e83ebea5d]
+[pharsalus:18190] [ 1] /lib64/libc.so.6(gsignal+0x35) [0x3e7c2328a5]
-[pharsalus:45804] [ 4] /usr/lib64/libstdc++.so.6() [0x3e83ebcbe6]
+[pharsalus:18190] [ 2] /lib64/libc.so.6(abort+0x175) [0x3e7c234085]
-[pharsalus:45804] [ 5] /usr/lib64/libstdc++.so.6() [0x3e83ebcc13]
+[pharsalus:18190] [ 3] /usr/lib64/libstdc++.so.6(_ZN9__gnu_cxx27__verbose_terminate_handlerEv+0x12d) [0x3e83ebea5d]
-[pharsalus:45804] [ 6] /usr/lib64/libstdc++.so.6(__cxa_rethrow+0x46) [0x3e83ebcc96]
+[pharsalus:18190] [ 4] /usr/lib64/libstdc++.so.6() [0x3e83ebcbe6]
-[pharsalus:45804] [ 7] ../../../lmp_openmpi(_ZN9LAMMPS_NS6FixATC15final_integrateEv+0x8b) [0x68dbbb]
+[pharsalus:18190] [ 5] /usr/lib64/libstdc++.so.6() [0x3e83ebcc13]
-[pharsalus:45804] [ 8] ../../../lmp_openmpi(_ZN9LAMMPS_NS6Modify15final_integrateEv+0x46) [0x7c4ed6]
+[pharsalus:18190] [ 6] /usr/lib64/libstdc++.so.6(__cxa_rethrow+0x46) [0x3e83ebcc96]
-[pharsalus:45804] [ 9] ../../../lmp_openmpi(_ZN9LAMMPS_NS6Verlet3runEi+0x280) [0xa53c40]
+[pharsalus:18190] [ 7] ../../../lmp_openmpi(_ZN9LAMMPS_NS6FixATC15final_integrateEv+0x8b) [0x69382b]
-[pharsalus:45804] [10] ../../../lmp_openmpi(_ZN9LAMMPS_NS3Run7commandEiPPc+0x296) [0xa22c16]
+[pharsalus:18190] [ 8] ../../../lmp_openmpi(_ZN9LAMMPS_NS6Modify15final_integrateEv+0x46) [0x7fbf86]
-[pharsalus:45804] [11] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15command_creatorINS_3RunEEEvPNS_6LAMMPSEiPPc+0x33) [0x798a23]
+[pharsalus:18190] [ 9] ../../../lmp_openmpi(_ZN9LAMMPS_NS6Verlet3runEi+0x280) [0xa945e0]
-[pharsalus:45804] [12] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15execute_commandEv+0x7a7) [0x7964e7]
+[pharsalus:18190] [10] ../../../lmp_openmpi(_ZN9LAMMPS_NS3Run7commandEiPPc+0x296) [0xa5f496]
-[pharsalus:45804] [13] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input4fileEv+0x63c) [0x7984cc]
+[pharsalus:18190] [11] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15command_creatorINS_3RunEEEvPNS_6LAMMPSEiPPc+0x33) [0x7cf903]
-[pharsalus:45804] [14] ../../../lmp_openmpi(main+0x49) [0x7a6409]
+[pharsalus:18190] [12] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15execute_commandEv+0x7a7) [0x7cd2c7]
-[pharsalus:45804] [15] /lib64/libc.so.6(__libc_start_main+0xfd) [0x3e7c21ecdd]
+[pharsalus:18190] [13] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input4fileEv+0x63c) [0x7cf2ac]
-[pharsalus:45804] [16] ../../../lmp_openmpi() [0x538bc9]
+[pharsalus:18190] [14] ../../../lmp_openmpi(main+0x49) [0x7dd4b9]
-[pharsalus:45804] *** End of error message ***
+[pharsalus:18190] [15] /lib64/libc.so.6(__libc_start_main+0xfd) [0x3e7c21ecdd]
-[pharsalus:45803] [ 0] /lib64/libpthread.so.0() [0x3e7ce0f500]
+[pharsalus:18190] [16] ../../../lmp_openmpi() [0x53dd89]
-[pharsalus:45803] [ 1] /lib64/libc.so.6(gsignal+0x35) [0x3e7c2328a5]
+[pharsalus:18190] *** End of error message ***
-[pharsalus:45803] [ 2] /lib64/libc.so.6(abort+0x175) [0x3e7c234085]
+[pharsalus:18193] [ 0] /lib64/libpthread.so.0() [0x3e7ce0f500]
-[pharsalus:45803] [ 3] /usr/lib64/libstdc++.so.6(_ZN9__gnu_cxx27__verbose_terminate_handlerEv+0x12d) [0x3e83ebea5d]
+[pharsalus:18189] [ 0] /lib64/libpthread.so.0() [0x3e7ce0f500]
-[pharsalus:45803] [ 4] /usr/lib64/libstdc++.so.6() [0x3e83ebcbe6]
+[pharsalus:18189] [ 1] /lib64/libc.so.6(gsignal+0x35) [0x3e7c2328a5]
-[pharsalus:45803] [ 5] /usr/lib64/libstdc++.so.6() [0x3e83ebcc13]
+[pharsalus:18189] [ 2] /lib64/libc.so.6(abort+0x175) [0x3e7c234085]
-[pharsalus:45803] [ 6] /usr/lib64/libstdc++.so.6(__cxa_rethrow+0x46) [0x3e83ebcc96]
+[pharsalus:18189] [ 3] /usr/lib64/libstdc++.so.6(_ZN9__gnu_cxx27__verbose_terminate_handlerEv+0x12d) [0x3e83ebea5d]
-[pharsalus:45803] [ 7] ../../../lmp_openmpi(_ZN9LAMMPS_NS6FixATC15final_integrateEv+0x8b) [0x68dbbb]
+[pharsalus:18189] [ 4] /usr/lib64/libstdc++.so.6() [0x3e83ebcbe6]
-[pharsalus:45803] [ 8] ../../../lmp_openmpi(_ZN9LAMMPS_NS6Modify15final_integrateEv+0x46) [0x7c4ed6]
+[pharsalus:18189] [ 5] /usr/lib64/libstdc++.so.6() [0x3e83ebcc13]
-[pharsalus:45803] [ 9] ../../../lmp_openmpi(_ZN9LAMMPS_NS6Verlet3runEi+0x280) [0xa53c40]
+[pharsalus:18189] [ 6] /usr/lib64/libstdc++.so.6(__cxa_rethrow+0x46) [0x3e83ebcc96]
-[pharsalus:45803] [10] ../../../lmp_openmpi(_ZN9LAMMPS_NS3Run7commandEiPPc+0x296) [0xa22c16]
+[pharsalus:18189] [ 7] ../../../lmp_openmpi(_ZN9LAMMPS_NS6FixATC15final_integrateEv+0x8b) [0x69382b]
-[pharsalus:45803] [11] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15command_creatorINS_3RunEEEvPNS_6LAMMPSEiPPc+0x33) [0x798a23]
+[pharsalus:18189] [ 8] ../../../lmp_openmpi(_ZN9LAMMPS_NS6Modify15final_integrateEv+0x46) [0x7fbf86]
-[pharsalus:45803] [12] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15execute_commandEv+0x7a7) [0x7964e7]
+[pharsalus:18189] [ 9] ../../../lmp_openmpi(_ZN9LAMMPS_NS6Verlet3runEi+0x280) [0xa945e0]
-[pharsalus:45803] [13] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input4fileEv+0x63c) [0x7984cc]
+[pharsalus:18189] [10] ../../../lmp_openmpi(_ZN9LAMMPS_NS3Run7commandEiPPc+0x296) [0xa5f496]
-[pharsalus:45803] [14] ../../../lmp_openmpi(main+0x49) [0x7a6409]
+[pharsalus:18189] [11] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15command_creatorINS_3RunEEEvPNS_6LAMMPSEiPPc+0x33) [0x7cf903]
-[pharsalus:45803] [15] /lib64/libc.so.6(__libc_start_main+0xfd) [0x3e7c21ecdd]
+[pharsalus:18189] [12] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15execute_commandEv+0x7a7) [0x7cd2c7]
-[pharsalus:45803] [16] ../../../lmp_openmpi() [0x538bc9]
+[pharsalus:18189] [13] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input4fileEv+0x63c) [0x7cf2ac]
-[pharsalus:45803] *** End of error message ***
+[pharsalus:18189] [14] ../../../lmp_openmpi(main+0x49) [0x7dd4b9]
-[pharsalus:45802] [ 1] /lib64/libc.so.6(gsignal+0x35) [0x3e7c2328a5]
+[pharsalus:18189] [15] /lib64/libc.so.6(__libc_start_main+0xfd) [0x3e7c21ecdd]
-[pharsalus:45802] [ 2] /lib64/libc.so.6(abort+0x175) [0x3e7c234085]
+[pharsalus:18189] [16] ../../../lmp_openmpi() [0x53dd89]
-[pharsalus:45805] [ 0] /lib64/libpthread.so.0() [0x3e7ce0f500]
+[pharsalus:18189] *** End of error message ***
-[pharsalus:45805] [ 1] /lib64/libc.so.6(gsignal+0x35) [0x3e7c2328a5]
+[pharsalus:18191] [ 0] /lib64/libpthread.so.0() [0x3e7ce0f500]
-[pharsalus:45805] [ 2] /lib64/libc.so.6(abort+0x175) [0x3e7c234085]
+[pharsalus:18191] [ 1] /lib64/libc.so.6(gsignal+0x35) [0x3e7c2328a5]
-[pharsalus:45802] [ 3] /usr/lib64/libstdc++.so.6(_ZN9__gnu_cxx27__verbose_terminate_handlerEv+0x12d) [0x3e83ebea5d]
+[pharsalus:18191] [ 2] /lib64/libc.so.6(abort+0x175) [0x3e7c234085]
-[pharsalus:45805] [ 3] /usr/lib64/libstdc++.so.6(_ZN9__gnu_cxx27__verbose_terminate_handlerEv+0x12d) [0x3e83ebea5d]
+[pharsalus:18191] [ 3] /usr/lib64/libstdc++.so.6(_ZN9__gnu_cxx27__verbose_terminate_handlerEv+0x12d) [0x3e83ebea5d]
-[pharsalus:45805] [ 4] /usr/lib64/libstdc++.so.6() [0x3e83ebcbe6]
+[pharsalus:18191] [ 4] /usr/lib64/libstdc++.so.6() [0x3e83ebcbe6]
-[pharsalus:45805] [ 5] /usr/lib64/libstdc++.so.6() [0x3e83ebcc13]
+[pharsalus:18191] [ 5] /usr/lib64/libstdc++.so.6() [0x3e83ebcc13]
-[pharsalus:45805] [ 6] /usr/lib64/libstdc++.so.6(__cxa_rethrow+0x46) [0x3e83ebcc96]
+[pharsalus:18191] [ 6] /usr/lib64/libstdc++.so.6(__cxa_rethrow+0x46) [0x3e83ebcc96]
-[pharsalus:45805] [ 7] ../../../lmp_openmpi(_ZN9LAMMPS_NS6FixATC15final_integrateEv+0x8b) [0x68dbbb]
+[pharsalus:18191] [ 7] ../../../lmp_openmpi(_ZN9LAMMPS_NS6FixATC15final_integrateEv+0x8b) [0x69382b]
-[pharsalus:45805] [ 8] ../../../lmp_openmpi(_ZN9LAMMPS_NS6Modify15final_integrateEv+0x46) [0x7c4ed6]
+[pharsalus:18191] [ 8] ../../../lmp_openmpi(_ZN9LAMMPS_NS6Modify15final_integrateEv+0x46) [0x7fbf86]
-[pharsalus:45805] [ 9] ../../../lmp_openmpi(_ZN9LAMMPS_NS6Verlet3runEi+0x280) [0xa53c40]
+[pharsalus:18191] [ 9] ../../../lmp_openmpi(_ZN9LAMMPS_NS6Verlet3runEi+0x280) [0xa945e0]
-[pharsalus:45805] [10] ../../../lmp_openmpi(_ZN9LAMMPS_NS3Run7commandEiPPc+0x296) [0xa22c16]
+[pharsalus:18191] [10] ../../../lmp_openmpi(_ZN9LAMMPS_NS3Run7commandEiPPc+0x296) [0xa5f496]
-[pharsalus:45805] [11] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15command_creatorINS_3RunEEEvPNS_6LAMMPSEiPPc+0x33) [0x798a23]
+[pharsalus:18191] [11] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15command_creatorINS_3RunEEEvPNS_6LAMMPSEiPPc+0x33) [0x7cf903]
-[pharsalus:45805] [12] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15execute_commandEv+0x7a7) [0x7964e7]
+[pharsalus:18191] [12] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15execute_commandEv+0x7a7) [0x7cd2c7]
-[pharsalus:45805] [13] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input4fileEv+0x63c) [0x7984cc]
+[pharsalus:18191] [13] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input4fileEv+0x63c) [0x7cf2ac]
-[pharsalus:45805] [14] ../../../lmp_openmpi(main+0x49) [0x7a6409]
+[pharsalus:18191] [14] ../../../lmp_openmpi(main+0x49) [0x7dd4b9]
-[pharsalus:45805] [15] /lib64/libc.so.6(__libc_start_main+0xfd) [0x3e7c21ecdd]
+[pharsalus:18191] [15] /lib64/libc.so.6(__libc_start_main+0xfd) [0x3e7c21ecdd]
-[pharsalus:45805] [16] ../../../lmp_openmpi() [0x538bc9]
+[pharsalus:18191] [16] ../../../lmp_openmpi() [0x53dd89]
-[pharsalus:45805] *** End of error message ***
+[pharsalus:18191] *** End of error message ***
-[pharsalus:45802] [ 4] /usr/lib64/libstdc++.so.6() [0x3e83ebcbe6]
+[pharsalus:18193] [ 1] /lib64/libc.so.6(gsignal+0x35) [0x3e7c2328a5]
-[pharsalus:45802] [ 5] /usr/lib64/libstdc++.so.6() [0x3e83ebcc13]
+[pharsalus:18193] [ 2] /lib64/libc.so.6(abort+0x175) [0x3e7c234085]
-[pharsalus:45802] [ 6] /usr/lib64/libstdc++.so.6(__cxa_rethrow+0x46) [0x3e83ebcc96]
+[pharsalus:18193] [ 3] /usr/lib64/libstdc++.so.6(_ZN9__gnu_cxx27__verbose_terminate_handlerEv+0x12d) [0x3e83ebea5d]
-[pharsalus:45802] [ 7] ../../../lmp_openmpi(_ZN9LAMMPS_NS6FixATC15final_integrateEv+0x8b) [0x68dbbb]
+[pharsalus:18193] [ 4] /usr/lib64/libstdc++.so.6() [0x3e83ebcbe6]
-[pharsalus:45802] [ 8] ../../../lmp_openmpi(_ZN9LAMMPS_NS6Modify15final_integrateEv+0x46) [0x7c4ed6]
+[pharsalus:18193] [ 5] /usr/lib64/libstdc++.so.6() [0x3e83ebcc13]
-[pharsalus:45802] [ 9] ../../../lmp_openmpi(_ZN9LAMMPS_NS6Verlet3runEi+0x280) [0xa53c40]
+[pharsalus:18193] [ 6] /usr/lib64/libstdc++.so.6(__cxa_rethrow+0x46) [0x3e83ebcc96]
-[pharsalus:45802] [10] ../../../lmp_openmpi(_ZN9LAMMPS_NS3Run7commandEiPPc+0x296) [0xa22c16]
+[pharsalus:18193] [ 7] ../../../lmp_openmpi(_ZN9LAMMPS_NS6FixATC15final_integrateEv+0x8b) [0x69382b]
-[pharsalus:45802] [11] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15command_creatorINS_3RunEEEvPNS_6LAMMPSEiPPc+0x33) [0x798a23]
+[pharsalus:18193] [ 8] ../../../lmp_openmpi(_ZN9LAMMPS_NS6Modify15final_integrateEv+0x46) [0x7fbf86]
-[pharsalus:45802] [12] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15execute_commandEv+0x7a7) [0x7964e7]
+[pharsalus:18193] [ 9] ../../../lmp_openmpi(_ZN9LAMMPS_NS6Verlet3runEi+0x280) [0xa945e0]
-[pharsalus:45802] [13] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input4fileEv+0x63c) [0x7984cc]
+[pharsalus:18193] [10] ../../../lmp_openmpi(_ZN9LAMMPS_NS3Run7commandEiPPc+0x296) [0xa5f496]
-[pharsalus:45802] [14] ../../../lmp_openmpi(main+0x49) [0x7a6409]
+[pharsalus:18193] [11] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15command_creatorINS_3RunEEEvPNS_6LAMMPSEiPPc+0x33) [0x7cf903]
-[pharsalus:45802] [15] /lib64/libc.so.6(__libc_start_main+0xfd) [0x3e7c21ecdd]
+[pharsalus:18193] [12] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15execute_commandEv+0x7a7) [0x7cd2c7]
-[pharsalus:45802] [16] ../../../lmp_openmpi() [0x538bc9]
+[pharsalus:18193] [13] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input4fileEv+0x63c) [0x7cf2ac]
-[pharsalus:45802] *** End of error message ***
+[pharsalus:18193] [14] ../../../lmp_openmpi(main+0x49) [0x7dd4b9]
+[pharsalus:18193] [15] /lib64/libc.so.6(__libc_start_main+0xfd) [0x3e7c21ecdd]
+[pharsalus:18193] [16] ../../../lmp_openmpi() [0x53dd89]
+[pharsalus:18193] *** End of error message ***
 --------------------------------------------------------------------------
-mpirun noticed that process rank 1 with PID 45803 on node pharsalus exited on signal 6 (Aborted).
+mpirun noticed that process rank 2 with PID 18191 on node pharsalus exited on signal 6 (Aborted).
 --------------------------------------------------------------------------

examples/USER/atc/fluids/conducting_interface.screen

@@ -21,7 +21,7 @@ pair_style  	lj/cut 13.0
 lattice   	fcc  $a
 lattice   	fcc  5.7190250320000002304
 Lattice spacing in x,y,z = 5.71903 5.71903 5.71903
-read_data interface_init.data
+read_data interface.init
 Scanning data file ...
 Reading data file ...
   orthogonal box = (0 0 0) to (114.381 22.8761 22.8761)

examples/USER/atc/fluids/dielectric_interface.screen

@@ -33,7 +33,7 @@ pair_style  	lj/cut 13.0
 lattice   	fcc  $a
 lattice   	fcc  5.7190250320000002304
 Lattice spacing in x,y,z = 5.71903 5.71903 5.71903
-read_data interface_init.data
+read_data interface.init
 Scanning data file ...
 Reading data file ...
   orthogonal box = (0 0 0) to (114.381 22.8761 22.8761)

examples/USER/atc/fluids/double_layer.screen

@@ -15,7 +15,7 @@ newton off
 
 pair_style lj/cut 13.000000
 pair_modify mix arithmetic
-read_data waternve.atm
+read_data waternve.init
 Scanning data file ...
 Reading data file ...
   orthogonal box = (-19.38 -19.38 -21.88) to (19.38 19.38 23.94)
@@ -178,14 +178,14 @@ Step E_pair E_mol TotEng Press fluidT
      800     -9250.72            0    -9226.768   -55686.507    294.64934 
      900   -9251.0634            0   -9227.1621   -55774.601    292.41664 
     1000   -9250.8046            0   -9227.0389   -55778.639    286.45437 
-Loop time of 32.2267 on 4 procs for 1000 steps with 1982 atoms
+Loop time of 33.0028 on 4 procs for 1000 steps with 1982 atoms
 
-Pair  time (%) = 6.65709 (20.6571)
+Pair  time (%) = 6.77354 (20.5241)
-Bond  time (%) = 0.000525236 (0.00162982)
+Bond  time (%) = 0.000575602 (0.0017441)
-Neigh time (%) = 0.0401824 (0.124687)
+Neigh time (%) = 0.0390739 (0.118396)
-Comm  time (%) = 0.252991 (0.785034)
+Comm  time (%) = 0.339662 (1.02919)
-Outpt time (%) = 0.0763716 (0.236982)
+Outpt time (%) = 0.0657595 (0.199255)
-Other time (%) = 25.1996 (78.1946)
+Other time (%) = 25.7842 (78.1273)
 
 Nlocal:    495.5 ave 976 max 63 min
 Histogram: 2 0 0 0 0 0 0 0 1 1

examples/USER/atc/fluids/liquid_electrostatic.screen

@@ -110,22 +110,22 @@ Setting up run ...
 Memory usage per processor = 63.7188 Mbytes
 Step CPU TotEng KinEng 
        0            0    35.202587    65.819079 
-     100   0.12559009    35.132776    72.573174 
+     100   0.25212598    35.132776    72.573174 
-     200   0.24848509    37.926061    85.105883 
+     200   0.49600196    37.926061    85.105883 
-     300   0.37141109    43.306749     97.61592 
+     300   0.73696208    43.306749     97.61592 
-     400   0.49257302    50.460579    107.44276 
+     400   0.90526915    50.460579    107.44276 
-     500   0.61500621    58.987352    111.76417 
+     500    1.0298591    58.987352    111.76417 
-     600   0.73902512    68.996097    125.58655 
+     600     1.155468    68.996097    125.58655 
-     700      0.86429    79.481129    137.54934 
+     700    1.2822959    79.481129    137.54934 
-     800   0.99429512    89.704034    154.18784 
+     800    1.4155531    89.704034    154.18784 
-Loop time of 0.994333 on 4 procs for 800 steps with 192 atoms
+Loop time of 1.41558 on 4 procs for 800 steps with 192 atoms
 
-Pair  time (%) = 0.0697992 (7.0197)
+Pair  time (%) = 0.0789945 (5.58036)
-Bond  time (%) = 0.000118732 (0.0119409)
+Bond  time (%) = 0.000133634 (0.00944019)
-Neigh time (%) = 0.0668936 (6.72749)
+Neigh time (%) = 0.0765244 (5.40587)
-Comm  time (%) = 0.0454406 (4.56995)
+Comm  time (%) = 0.0761636 (5.38038)
-Outpt time (%) = 0.0037877 (0.380928)
+Outpt time (%) = 0.00376701 (0.266111)
-Other time (%) = 0.808293 (81.29)
+Other time (%) = 1.18 (83.3578)
 
 Nlocal:    48 ave 73 max 35 min
 Histogram: 1 1 1 0 0 0 0 0 0 1

examples/USER/atc/fluids/opp_force.screen

@@ -121,14 +121,14 @@ Step TotEng Temp Press PotEng Fn Fp
      800     17805.47    15491.378     14643513     16654.08    2644.7457   -2644.7457 
      900    20614.308     23711.81     16239209    18851.938     218.5282    -218.5282 
     1000    22067.741    26242.181     17175599    20117.302   -752.00587    752.00587 
-Loop time of 3.63361 on 4 procs for 1000 steps with 576 atoms
+Loop time of 4.29563 on 4 procs for 1000 steps with 576 atoms
 
-Pair  time (%) = 1.38237 (38.0439)
+Pair  time (%) = 1.58551 (36.9097)
-Bond  time (%) = 0.000235617 (0.00648437)
+Bond  time (%) = 0.000192702 (0.004486)
-Neigh time (%) = 0.0341454 (0.939708)
+Neigh time (%) = 0.0330397 (0.769147)
-Comm  time (%) = 0.147869 (4.06947)
+Comm  time (%) = 0.338273 (7.87483)
-Outpt time (%) = 0.0093652 (0.257738)
+Outpt time (%) = 0.0100924 (0.234945)
-Other time (%) = 2.05963 (56.6827)
+Other time (%) = 2.32853 (54.2069)
 
 Nlocal:    144 ave 144 max 144 min
 Histogram: 4 0 0 0 0 0 0 0 0 0

examples/USER/atc/fluids/poisson.screen

@@ -78,14 +78,14 @@ Memory usage per processor = 48.9866 Mbytes
 Step TotEng Temp Press PotEng Fx Fy 
        0    13388.811            0     12185513    13388.811       -11520 -5.4091662e-13 
        1    13388.811            0     12185513    13388.811       -11520 -5.4091662e-13 
-Loop time of 0.00830519 on 4 procs for 1 steps with 576 atoms
+Loop time of 0.00876236 on 4 procs for 1 steps with 576 atoms
 
-Pair  time (%) = 0.00297707 (35.8459)
+Pair  time (%) = 0.00293046 (33.4438)
-Bond  time (%) = 2.38419e-07 (0.00287072)
+Bond  time (%) = 2.98023e-07 (0.00340118)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000398695 (4.80056)
+Comm  time (%) = 0.000374079 (4.26916)
-Outpt time (%) = 0.00104666 (12.6024)
+Outpt time (%) = 0.00139093 (15.874)
-Other time (%) = 0.00388253 (46.7482)
+Other time (%) = 0.00406659 (46.4097)
 
 Nlocal:    144 ave 144 max 144 min
 Histogram: 4 0 0 0 0 0 0 0 0 0
@@ -122,14 +122,14 @@ Memory usage per processor = 48.9866 Mbytes
 Step TotEng Temp Press PotEng Fx Fy 
        1    13388.811            0     12185513    13388.811   -200361.27 6.719863e-13 
        2    13388.811            0     12185513    13388.811   -200361.27 6.719863e-13 
-Loop time of 0.00797027 on 4 procs for 1 steps with 576 atoms
+Loop time of 0.00804049 on 4 procs for 1 steps with 576 atoms
 
-Pair  time (%) = 0.00295955 (37.1323)
+Pair  time (%) = 0.00292277 (36.3507)
-Bond  time (%) = 2.98023e-07 (0.00373918)
+Bond  time (%) = 7.7486e-07 (0.00963698)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000350654 (4.39952)
+Comm  time (%) = 0.000391722 (4.87187)
-Outpt time (%) = 0.000887036 (11.1293)
+Outpt time (%) = 0.000965953 (12.0136)
-Other time (%) = 0.00377274 (47.3351)
+Other time (%) = 0.00375926 (46.7542)
 
 Nlocal:    144 ave 144 max 144 min
 Histogram: 4 0 0 0 0 0 0 0 0 0
@@ -157,14 +157,14 @@ Memory usage per processor = 48.9866 Mbytes
 Step TotEng Temp Press PotEng Fx Fy 
        2    13388.811            0     12185513    13388.811   -252475.24 1.1650611e-12 
        3    13388.811            0     12185513    13388.811   -252475.24 1.1650611e-12 
-Loop time of 0.00816 on 4 procs for 1 steps with 576 atoms
+Loop time of 0.00827122 on 4 procs for 1 steps with 576 atoms
 
-Pair  time (%) = 0.00294703 (36.1156)
+Pair  time (%) = 0.00292873 (35.4087)
-Bond  time (%) = 5.36442e-07 (0.00657405)
+Bond  time (%) = 0 (0)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000403166 (4.94076)
+Comm  time (%) = 0.000398278 (4.81523)
-Outpt time (%) = 0.00085324 (10.4564)
+Outpt time (%) = 0.000935972 (11.316)
-Other time (%) = 0.00395602 (48.4807)
+Other time (%) = 0.00400823 (48.46)
 
 Nlocal:    144 ave 144 max 144 min
 Histogram: 4 0 0 0 0 0 0 0 0 0
@@ -194,14 +194,14 @@ Memory usage per processor = 48.9866 Mbytes
 Step TotEng Temp Press PotEng Fx Fy 
        3    13388.811            0     12185513    13388.811   -225709.12 9.1181426e-13 
        4    13388.811            0     12185513    13388.811   -225709.12 9.1181426e-13 
-Loop time of 0.0081799 on 4 procs for 1 steps with 576 atoms
+Loop time of 0.00827569 on 4 procs for 1 steps with 576 atoms
 
-Pair  time (%) = 0.00293809 (35.9184)
+Pair  time (%) = 0.00293577 (35.4746)
-Bond  time (%) = 2.38419e-07 (0.00291469)
+Bond  time (%) = 5.36442e-07 (0.00648214)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000377715 (4.61759)
+Comm  time (%) = 0.000405252 (4.8969)
-Outpt time (%) = 0.000873506 (10.6787)
+Outpt time (%) = 0.000962913 (11.6354)
-Other time (%) = 0.00399035 (48.7824)
+Other time (%) = 0.00397122 (47.9866)
 
 Nlocal:    144 ave 144 max 144 min
 Histogram: 4 0 0 0 0 0 0 0 0 0
@@ -233,14 +233,14 @@ Memory usage per processor = 48.9866 Mbytes
 Step TotEng Temp Press PotEng Fx Fy 
        4    13388.811            0     12185513    13388.811 4.3291948e-09 -1.4571568e-12 
        5    13388.811            0     12185513    13388.811 4.3364707e-09 -1.4571568e-12 
-Loop time of 0.00845003 on 4 procs for 1 steps with 576 atoms
+Loop time of 0.0088349 on 4 procs for 1 steps with 576 atoms
 
-Pair  time (%) = 0.00297916 (35.2562)
+Pair  time (%) = 0.0029276 (33.1368)
-Bond  time (%) = 5.36442e-07 (0.0063484)
+Bond  time (%) = 7.15256e-07 (0.0080958)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000409603 (4.84736)
+Comm  time (%) = 0.000395775 (4.47968)
-Outpt time (%) = 0.000993252 (11.7544)
+Outpt time (%) = 0.00099498 (11.2619)
-Other time (%) = 0.00406748 (48.1357)
+Other time (%) = 0.00451583 (51.1135)
 
 Nlocal:    144 ave 144 max 144 min
 Histogram: 4 0 0 0 0 0 0 0 0 0

examples/USER/atc/fluids/shear_flow.screen

@@ -22,33 +22,33 @@ Setting up run ...
 Memory usage per processor = 22.1391 Mbytes
 Step CPU TotEng PotEng Temp 
      0       0   -1119.8507   -1407.9617    96.655262 
-   100    0.45     -1119.83   -1407.8271    96.617057 
+   100    0.58     -1119.83   -1407.8271    96.617057 
-   200    0.91    -1119.801   -1400.4751    94.160328 
+   200       1    -1119.801   -1400.4751    94.160328 
-   300     1.4   -1119.7243   -1410.8861     97.67875 
+   300     1.5   -1119.7243   -1410.8861     97.67875 
-   400     2.8   -1119.6585   -1408.2541    96.817832 
+   400       2   -1119.6585   -1408.2541    96.817832 
-   500     3.5   -1119.6526   -1408.5674     96.92494 
+   500     2.5   -1119.6526   -1408.5674     96.92494 
-   600       4   -1119.6342    -1408.633    96.953119 
+   600     2.9   -1119.6342    -1408.633    96.953119 
-   700     4.5   -1119.5363   -1418.9222    100.43776 
+   700     3.4   -1119.5363   -1418.9222    100.43776 
-   800       5    -1119.436   -1415.3458    99.271609 
+   800     3.9    -1119.436   -1415.3458    99.271609 
-   900       6   -1119.2691   -1417.3977    100.01597 
+   900     4.4   -1119.2691   -1417.3977    100.01597 
-  1000     6.4   -1119.1088   -1413.6621    98.816536 
+  1000     4.9   -1119.1088   -1413.6621    98.816536 
-  1100     6.9   -1118.9641    -1411.446    98.121631 
+  1100     6.6   -1118.9641    -1411.446    98.121631 
-  1200     7.4   -1118.8394    -1421.816    101.64237 
+  1200     7.2   -1118.8394    -1421.816    101.64237 
-  1300     7.9   -1118.7366   -1420.5197      101.242 
+  1300     7.6   -1118.7366   -1420.5197      101.242 
-  1400     8.4   -1118.6053   -1425.0807    102.81614 
+  1400     8.1   -1118.6053   -1425.0807    102.81614 
-  1500     8.8   -1118.4749   -1425.0429    102.84719 
+  1500       9   -1118.4749   -1425.0429    102.84719 
-  1600     9.3   -1118.3705   -1423.1478    102.24647 
+  1600     9.6   -1118.3705   -1423.1478    102.24647 
-  1700     9.8   -1118.2462    -1423.617    102.44557 
+  1700      10   -1118.2462    -1423.617    102.44557 
-  1800      10   -1118.1114    -1423.039    102.29689 
+  1800      11   -1118.1114    -1423.039    102.29689 
   1900      11   -1117.9924   -1426.4671    103.48688 
-  2000      11   -1117.8331   -1428.4478    104.20478 
+  2000      12   -1117.8331   -1428.4478    104.20478 
-Loop time of 11.2877 on 4 procs for 2000 steps with 1288 atoms
+Loop time of 11.5428 on 4 procs for 2000 steps with 1288 atoms
 
-Pair  time (%) = 4.29776 (38.0746)
+Pair  time (%) = 4.43167 (38.3933)
-Neigh time (%) = 1.9212 (17.0203)
+Neigh time (%) = 1.91333 (16.5759)
-Comm  time (%) = 2.09242 (18.5371)
+Comm  time (%) = 2.34363 (20.3038)
-Outpt time (%) = 0.00724876 (0.0642181)
+Outpt time (%) = 0.00645387 (0.0559124)
-Other time (%) = 2.9691 (26.3038)
+Other time (%) = 2.84775 (24.6711)
 
 Nlocal:    322 ave 345 max 307 min
 Histogram: 1 1 0 1 0 0 0 0 0 1

examples/USER/atc/fluids/shear_no_atoms.screen

@@ -69,13 +69,13 @@ Step Temp E_pair E_mol TotEng Press
     4800            0            0            0            0            0 
     4900            0            0            0            0            0 
     5000            0            0            0            0            0 
-Loop time of 7.59518 on 4 procs for 5000 steps with 0 atoms
+Loop time of 7.10685 on 4 procs for 5000 steps with 0 atoms
 
 Pair  time (%) = 0 (0)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 0.0109366 (0.143994)
+Comm  time (%) = 0.00348318 (0.0490116)
-Outpt time (%) = 0.0142687 (0.187865)
+Outpt time (%) = 0.0230871 (0.324858)
-Other time (%) = 7.56998 (99.6681)
+Other time (%) = 7.08028 (99.6261)
 
 Nlocal:    0 ave 0 max 0 min
 Histogram: 4 0 0 0 0 0 0 0 0 0

examples/USER/atc/hardy/consistency.screen

@@ -33,7 +33,7 @@ Memory usage per processor = 2.95316 Mbytes
 Step Temp E_pair E_mol TotEng Press 
        0            0     -8156.16            0     -8156.16 -0.027860375 
        1            0     -8156.16            0     -8156.16 -0.027860375 
-Loop time of 0.00702637 on 4 procs for 1 steps with 2304 atoms
+Loop time of 0.00973231 on 4 procs for 1 steps with 2304 atoms
 
 Minimization stats:
   Stopping criterion = energy tolerance
@@ -44,11 +44,11 @@ Minimization stats:
   Final line search alpha, max atom move = 1 3.01703e-14
   Iterations, force evaluations = 1 2
 
-Pair  time (%) = 0.00631368 (89.8569)
+Pair  time (%) = 0.00784999 (80.6591)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000439346 (6.25281)
+Comm  time (%) = 0.0015716 (16.1482)
 Outpt time (%) = 0 (0)
-Other time (%) = 0.000273347 (3.8903)
+Other time (%) = 0.000310719 (3.19266)
 
 Nlocal:    576 ave 576 max 576 min
 Histogram: 4 0 0 0 0 0 0 0 0 0
@@ -94,13 +94,13 @@ Memory usage per processor = 23.4019 Mbytes
 Step PotEng KinEng Press Lx Ly Lz 
        1     -8156.16            0 -0.027860375        57.84        21.69        21.69 
        2     -8156.16            0 -0.027860375        57.84        21.69        21.69 
-Loop time of 0.0233002 on 4 procs for 1 steps with 2304 atoms
+Loop time of 0.0224192 on 4 procs for 1 steps with 2304 atoms
 
-Pair  time (%) = 0.00231779 (9.94751)
+Pair  time (%) = 0.00236547 (10.5511)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000283718 (1.21767)
+Comm  time (%) = 0.000138164 (0.616273)
-Outpt time (%) = 0.000103652 (0.444857)
+Outpt time (%) = 8.2016e-05 (0.365829)
-Other time (%) = 0.020595 (88.39)
+Other time (%) = 0.0198336 (88.4668)
 
 Nlocal:    576 ave 576 max 576 min
 Histogram: 4 0 0 0 0 0 0 0 0 0
@@ -132,7 +132,7 @@ Memory usage per processor = 24.3939 Mbytes
 Step PotEng KinEng Press Lx Ly Lz 
        2   -8156.1458            0   -1381.2949     57.89784        21.69        21.69 
        3   -8156.1458            0   -1381.2949     57.89784        21.69        21.69 
-Loop time of 0.00737792 on 4 procs for 1 steps with 2304 atoms
+Loop time of 0.00779516 on 4 procs for 1 steps with 2304 atoms
 
 Minimization stats:
   Stopping criterion = energy tolerance
@@ -143,11 +143,11 @@ Minimization stats:
   Final line search alpha, max atom move = 1 2.98234e-14
   Iterations, force evaluations = 1 2
 
-Pair  time (%) = 0.00662678 (89.8191)
+Pair  time (%) = 0.00677353 (86.8941)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000411451 (5.57678)
+Comm  time (%) = 0.000651658 (8.35978)
 Outpt time (%) = 0 (0)
-Other time (%) = 0.000339687 (4.6041)
+Other time (%) = 0.000369966 (4.7461)
 
 Nlocal:    576 ave 576 max 576 min
 Histogram: 4 0 0 0 0 0 0 0 0 0
@@ -170,13 +170,13 @@ Memory usage per processor = 23.4019 Mbytes
 Step PotEng KinEng Press Lx Ly Lz 
        3   -8156.1458            0   -1381.2949     57.89784        21.69        21.69 
        4   -8156.1458            0   -1381.2949     57.89784        21.69        21.69 
-Loop time of 0.0270117 on 4 procs for 1 steps with 2304 atoms
+Loop time of 0.0254943 on 4 procs for 1 steps with 2304 atoms
 
-Pair  time (%) = 0.00238228 (8.81943)
+Pair  time (%) = 0.00227147 (8.90972)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000152051 (0.56291)
+Comm  time (%) = 0.000140369 (0.550589)
-Outpt time (%) = 0.000537992 (1.9917)
+Outpt time (%) = 0.000540197 (2.11889)
-Other time (%) = 0.0239394 (88.626)
+Other time (%) = 0.0225423 (88.4208)
 
 Nlocal:    576 ave 576 max 576 min
 Histogram: 4 0 0 0 0 0 0 0 0 0
@@ -204,7 +204,7 @@ Memory usage per processor = 24.3939 Mbytes
 Step PotEng KinEng Press Lx Ly Lz 
        4   -8156.1033            0   -2755.9958    57.955738        21.69        21.69 
        5   -8156.1033            0   -2755.9958    57.955738        21.69        21.69 
-Loop time of 0.00779957 on 4 procs for 1 steps with 2304 atoms
+Loop time of 0.00767231 on 4 procs for 1 steps with 2304 atoms
 
 Minimization stats:
   Stopping criterion = energy tolerance
@@ -215,11 +215,11 @@ Minimization stats:
   Final line search alpha, max atom move = 1 5.59136e-14
   Iterations, force evaluations = 1 2
 
-Pair  time (%) = 0.00691861 (88.7051)
+Pair  time (%) = 0.00672829 (87.6958)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000525951 (6.74334)
+Comm  time (%) = 0.000635147 (8.27843)
 Outpt time (%) = 0 (0)
-Other time (%) = 0.000355005 (4.5516)
+Other time (%) = 0.000308871 (4.02579)
 
 Nlocal:    576 ave 576 max 576 min
 Histogram: 4 0 0 0 0 0 0 0 0 0
@@ -242,13 +242,13 @@ Memory usage per processor = 23.4019 Mbytes
 Step PotEng KinEng Press Lx Ly Lz 
        5   -8156.1033            0   -2755.9958    57.955738        21.69        21.69 
        6   -8156.1033            0   -2755.9958    57.955738        21.69        21.69 
-Loop time of 0.0264152 on 4 procs for 1 steps with 2304 atoms
+Loop time of 0.0249624 on 4 procs for 1 steps with 2304 atoms
 
-Pair  time (%) = 0.00239342 (9.06078)
+Pair  time (%) = 0.00229007 (9.17407)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000133872 (0.506799)
+Comm  time (%) = 0.000144899 (0.580468)
-Outpt time (%) = 0.000559568 (2.11836)
+Outpt time (%) = 0.000527978 (2.11509)
-Other time (%) = 0.0233284 (88.3141)
+Other time (%) = 0.0219995 (88.1304)
 
 Nlocal:    576 ave 576 max 576 min
 Histogram: 4 0 0 0 0 0 0 0 0 0
@@ -276,7 +276,7 @@ Memory usage per processor = 24.3939 Mbytes
 Step PotEng KinEng Press Lx Ly Lz 
        6   -8156.0325            0   -4124.1199    58.013694        21.69        21.69 
        7   -8156.0325            0   -4124.1199    58.013694        21.69        21.69 
-Loop time of 0.0174702 on 4 procs for 1 steps with 2304 atoms
+Loop time of 0.00724286 on 4 procs for 1 steps with 2304 atoms
 
 Minimization stats:
   Stopping criterion = energy tolerance
@@ -287,11 +287,11 @@ Minimization stats:
   Final line search alpha, max atom move = 1 5.37209e-14
   Iterations, force evaluations = 1 2
 
-Pair  time (%) = 0.00918466 (52.5732)
+Pair  time (%) = 0.006616 (91.3451)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 0.00793743 (45.434)
+Comm  time (%) = 0.000389993 (5.38452)
 Outpt time (%) = 0 (0)
-Other time (%) = 0.000348151 (1.99282)
+Other time (%) = 0.000236869 (3.27038)
 
 Nlocal:    576 ave 576 max 576 min
 Histogram: 4 0 0 0 0 0 0 0 0 0
@@ -314,13 +314,13 @@ Memory usage per processor = 23.4019 Mbytes
 Step PotEng KinEng Press Lx Ly Lz 
        7   -8156.0325            0   -4124.1199    58.013694        21.69        21.69 
        8   -8156.0325            0   -4124.1199    58.013694        21.69        21.69 
-Loop time of 0.0306931 on 4 procs for 1 steps with 2304 atoms
+Loop time of 0.027277 on 4 procs for 1 steps with 2304 atoms
 
-Pair  time (%) = 0.00241673 (7.87387)
+Pair  time (%) = 0.00239098 (8.76556)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 0.00014931 (0.486461)
+Comm  time (%) = 0.000282943 (1.0373)
-Outpt time (%) = 0.000558734 (1.82039)
+Outpt time (%) = 0.000542581 (1.98915)
-Other time (%) = 0.0275683 (89.8193)
+Other time (%) = 0.0240605 (88.208)
 
 Nlocal:    576 ave 576 max 576 min
 Histogram: 4 0 0 0 0 0 0 0 0 0
@@ -348,7 +348,7 @@ Memory usage per processor = 24.3939 Mbytes
 Step PotEng KinEng Press Lx Ly Lz 
        8   -8155.9334            0   -5485.7179    58.071707        21.69        21.69 
        9   -8155.9334            0   -5485.7179    58.071707        21.69        21.69 
-Loop time of 0.00740051 on 4 procs for 1 steps with 2304 atoms
+Loop time of 0.00754726 on 4 procs for 1 steps with 2304 atoms
 
 Minimization stats:
   Stopping criterion = energy tolerance
@@ -359,11 +359,11 @@ Minimization stats:
   Final line search alpha, max atom move = 1 3.66235e-14
   Iterations, force evaluations = 1 2
 
-Pair  time (%) = 0.00672734 (90.9037)
+Pair  time (%) = 0.00672936 (89.163)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000369608 (4.99436)
+Comm  time (%) = 0.000488639 (6.47439)
 Outpt time (%) = 0 (0)
-Other time (%) = 0.000303566 (4.10197)
+Other time (%) = 0.000329256 (4.36259)
 
 Nlocal:    576 ave 576 max 576 min
 Histogram: 4 0 0 0 0 0 0 0 0 0
@@ -386,13 +386,13 @@ Memory usage per processor = 23.4019 Mbytes
 Step PotEng KinEng Press Lx Ly Lz 
        9   -8155.9334            0   -5485.7179    58.071707        21.69        21.69 
       10   -8155.9334            0   -5485.7179    58.071707        21.69        21.69 
-Loop time of 0.0298197 on 4 procs for 1 steps with 2304 atoms
+Loop time of 0.0287197 on 4 procs for 1 steps with 2304 atoms
 
-Pair  time (%) = 0.00230974 (7.74568)
+Pair  time (%) = 0.00233817 (8.14136)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000127435 (0.42735)
+Comm  time (%) = 0.000192523 (0.670353)
-Outpt time (%) = 0.000543535 (1.82274)
+Outpt time (%) = 0.000528574 (1.84046)
-Other time (%) = 0.026839 (90.0042)
+Other time (%) = 0.0256604 (89.3478)
 
 Nlocal:    576 ave 576 max 576 min
 Histogram: 4 0 0 0 0 0 0 0 0 0
@@ -420,7 +420,7 @@ Memory usage per processor = 24.3939 Mbytes
 Step PotEng KinEng Press Lx Ly Lz 
       10   -8155.8061            0   -6840.8461    58.129779        21.69        21.69 
       11   -8155.8061            0   -6840.8461    58.129779        21.69        21.69 
-Loop time of 0.00749213 on 4 procs for 1 steps with 2304 atoms
+Loop time of 0.00744414 on 4 procs for 1 steps with 2304 atoms
 
 Minimization stats:
   Stopping criterion = energy tolerance
@@ -431,11 +431,11 @@ Minimization stats:
   Final line search alpha, max atom move = 1 3.31436e-14
   Iterations, force evaluations = 1 2
 
-Pair  time (%) = 0.00674182 (89.9854)
+Pair  time (%) = 0.00671303 (90.1787)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000442088 (5.9007)
+Comm  time (%) = 0.000428855 (5.76098)
 Outpt time (%) = 0 (0)
-Other time (%) = 0.000308216 (4.11386)
+Other time (%) = 0.000302255 (4.06031)
 
 Nlocal:    576 ave 576 max 576 min
 Histogram: 4 0 0 0 0 0 0 0 0 0
@@ -458,13 +458,13 @@ Memory usage per processor = 23.4019 Mbytes
 Step PotEng KinEng Press Lx Ly Lz 
       11   -8155.8061            0   -6840.8461    58.129779        21.69        21.69 
       12   -8155.8061            0   -6840.8461    58.129779        21.69        21.69 
-Loop time of 0.0287906 on 4 procs for 1 steps with 2304 atoms
+Loop time of 0.308466 on 4 procs for 1 steps with 2304 atoms
 
-Pair  time (%) = 0.00231099 (8.0269)
+Pair  time (%) = 0.0311977 (10.1138)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000124693 (0.433103)
+Comm  time (%) = 0.0343861 (11.1474)
-Outpt time (%) = 0.000560999 (1.94855)
+Outpt time (%) = 0.0491735 (15.9413)
-Other time (%) = 0.0257939 (89.5915)
+Other time (%) = 0.193709 (62.7974)
 
 Nlocal:    576 ave 576 max 576 min
 Histogram: 4 0 0 0 0 0 0 0 0 0
@@ -492,7 +492,7 @@ Memory usage per processor = 24.3939 Mbytes
 Step PotEng KinEng Press Lx Ly Lz 
       12   -8155.6506            0   -8189.4905    58.187909        21.69        21.69 
       13   -8155.6506            0   -8189.4905    58.187909        21.69        21.69 
-Loop time of 0.00723547 on 4 procs for 1 steps with 2304 atoms
+Loop time of 0.00747323 on 4 procs for 1 steps with 2304 atoms
 
 Minimization stats:
   Stopping criterion = energy tolerance
@@ -503,11 +503,11 @@ Minimization stats:
   Final line search alpha, max atom move = 1 4.52208e-14
   Iterations, force evaluations = 1 2
 
-Pair  time (%) = 0.00668997 (92.4607)
+Pair  time (%) = 0.00677121 (90.6062)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000278592 (3.85037)
+Comm  time (%) = 0.000414908 (5.55192)
 Outpt time (%) = 0 (0)
-Other time (%) = 0.00026691 (3.68891)
+Other time (%) = 0.000287116 (3.84192)
 
 Nlocal:    576 ave 576 max 576 min
 Histogram: 4 0 0 0 0 0 0 0 0 0
@@ -530,13 +530,13 @@ Memory usage per processor = 23.4019 Mbytes
 Step PotEng KinEng Press Lx Ly Lz 
       13   -8155.6506            0   -8189.4905    58.187909        21.69        21.69 
       14   -8155.6506            0   -8189.4905    58.187909        21.69        21.69 
-Loop time of 0.0302983 on 4 procs for 1 steps with 2304 atoms
+Loop time of 0.0306832 on 4 procs for 1 steps with 2304 atoms
 
-Pair  time (%) = 0.00238705 (7.87849)
+Pair  time (%) = 0.00234276 (7.63533)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000189543 (0.625589)
+Comm  time (%) = 0.000187993 (0.612691)
-Outpt time (%) = 0.00054127 (1.78647)
+Outpt time (%) = 0.000547528 (1.78446)
-Other time (%) = 0.0271804 (89.7095)
+Other time (%) = 0.0276049 (89.9675)
 
 Nlocal:    576 ave 576 max 576 min
 Histogram: 4 0 0 0 0 0 0 0 0 0
@@ -564,7 +564,7 @@ Memory usage per processor = 24.3939 Mbytes
 Step PotEng KinEng Press Lx Ly Lz 
       14    -8155.467            0   -9531.6689    58.246097        21.69        21.69 
       15    -8155.467            0   -9531.6689    58.246097        21.69        21.69 
-Loop time of 0.00716096 on 4 procs for 1 steps with 2304 atoms
+Loop time of 0.00750625 on 4 procs for 1 steps with 2304 atoms
 
 Minimization stats:
   Stopping criterion = energy tolerance
@@ -575,11 +575,11 @@ Minimization stats:
   Final line search alpha, max atom move = 1 4.54584e-14
   Iterations, force evaluations = 1 2
 
-Pair  time (%) = 0.00665861 (92.9849)
+Pair  time (%) = 0.00679874 (90.5744)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000261843 (3.65654)
+Comm  time (%) = 0.000403047 (5.36948)
 Outpt time (%) = 0 (0)
-Other time (%) = 0.000240505 (3.35855)
+Other time (%) = 0.000304461 (4.05609)
 
 Nlocal:    576 ave 576 max 576 min
 Histogram: 4 0 0 0 0 0 0 0 0 0
@@ -602,13 +602,13 @@ Memory usage per processor = 23.4019 Mbytes
 Step PotEng KinEng Press Lx Ly Lz 
       15    -8155.467            0   -9531.6689    58.246097        21.69        21.69 
       16    -8155.467            0   -9531.6689    58.246097        21.69        21.69 
-Loop time of 0.0295026 on 4 procs for 1 steps with 2304 atoms
+Loop time of 0.0308598 on 4 procs for 1 steps with 2304 atoms
 
-Pair  time (%) = 0.00231427 (7.84428)
+Pair  time (%) = 0.0024218 (7.84775)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000127256 (0.431338)
+Comm  time (%) = 0.000192165 (0.622705)
-Outpt time (%) = 0.000540674 (1.83263)
+Outpt time (%) = 0.000563025 (1.82446)
-Other time (%) = 0.0265204 (89.8918)
+Other time (%) = 0.0276828 (89.7051)
 
 Nlocal:    576 ave 576 max 576 min
 Histogram: 4 0 0 0 0 0 0 0 0 0
@@ -636,7 +636,7 @@ Memory usage per processor = 24.3939 Mbytes
 Step PotEng KinEng Press Lx Ly Lz 
       16   -8155.2553            0   -10867.404    58.304343        21.69        21.69 
       17   -8155.2553            0   -10867.404    58.304343        21.69        21.69 
-Loop time of 0.00729674 on 4 procs for 1 steps with 2304 atoms
+Loop time of 0.00752676 on 4 procs for 1 steps with 2304 atoms
 
 Minimization stats:
   Stopping criterion = energy tolerance
@@ -647,11 +647,11 @@ Minimization stats:
   Final line search alpha, max atom move = 1 3.39728e-14
   Iterations, force evaluations = 1 2
 
-Pair  time (%) = 0.00673616 (92.3174)
+Pair  time (%) = 0.00678545 (90.1511)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000291467 (3.99448)
+Comm  time (%) = 0.000427306 (5.67716)
 Outpt time (%) = 0 (0)
-Other time (%) = 0.000269115 (3.68815)
+Other time (%) = 0.000313997 (4.17175)
 
 Nlocal:    576 ave 576 max 576 min
 Histogram: 4 0 0 0 0 0 0 0 0 0
@@ -674,13 +674,13 @@ Memory usage per processor = 23.4019 Mbytes
 Step PotEng KinEng Press Lx Ly Lz 
       17   -8155.2553            0   -10867.404    58.304343        21.69        21.69 
       18   -8155.2553            0   -10867.404    58.304343        21.69        21.69 
-Loop time of 0.0300701 on 4 procs for 1 steps with 2304 atoms
+Loop time of 0.0314673 on 4 procs for 1 steps with 2304 atoms
 
-Pair  time (%) = 0.00231802 (7.70874)
+Pair  time (%) = 0.00241476 (7.67388)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000133276 (0.443218)
+Comm  time (%) = 0.00022167 (0.704444)
-Outpt time (%) = 0.000504851 (1.67892)
+Outpt time (%) = 0.000598013 (1.90043)
-Other time (%) = 0.0271139 (90.1691)
+Other time (%) = 0.0282329 (89.7213)
 
 Nlocal:    576 ave 576 max 576 min
 Histogram: 4 0 0 0 0 0 0 0 0 0
@@ -708,7 +708,7 @@ Memory usage per processor = 24.3939 Mbytes
 Step PotEng KinEng Press Lx Ly Lz 
       18   -8155.0156            0   -12196.682    58.362647        21.69        21.69 
       19   -8155.0156            0   -12196.682    58.362647        21.69        21.69 
-Loop time of 0.00723267 on 4 procs for 1 steps with 2304 atoms
+Loop time of 0.00763154 on 4 procs for 1 steps with 2304 atoms
 
 Minimization stats:
   Stopping criterion = energy tolerance
@@ -719,11 +719,11 @@ Minimization stats:
   Final line search alpha, max atom move = 1 4.13116e-14
   Iterations, force evaluations = 1 2
 
-Pair  time (%) = 0.00670701 (92.7322)
+Pair  time (%) = 0.00686592 (89.9677)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000286102 (3.9557)
+Comm  time (%) = 0.00043267 (5.6695)
 Outpt time (%) = 0 (0)
-Other time (%) = 0.000239551 (3.31207)
+Other time (%) = 0.000332952 (4.36284)
 
 Nlocal:    576 ave 576 max 576 min
 Histogram: 4 0 0 0 0 0 0 0 0 0
@@ -746,13 +746,13 @@ Memory usage per processor = 23.4019 Mbytes
 Step PotEng KinEng Press Lx Ly Lz 
       19   -8155.0156            0   -12196.682    58.362647        21.69        21.69 
       20   -8155.0156            0   -12196.682    58.362647        21.69        21.69 
-Loop time of 0.029793 on 4 procs for 1 steps with 2304 atoms
+Loop time of 0.0306571 on 4 procs for 1 steps with 2304 atoms
 
-Pair  time (%) = 0.00234395 (7.86747)
+Pair  time (%) = 0.00236905 (7.72757)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000127017 (0.426334)
+Comm  time (%) = 0.00019753 (0.644321)
-Outpt time (%) = 0.000502229 (1.68573)
+Outpt time (%) = 0.000554502 (1.80873)
-Other time (%) = 0.0268198 (90.0205)
+Other time (%) = 0.027536 (89.8194)
 
 Nlocal:    576 ave 576 max 576 min
 Histogram: 4 0 0 0 0 0 0 0 0 0
@@ -780,7 +780,7 @@ Memory usage per processor = 24.3939 Mbytes
 Step PotEng KinEng Press Lx Ly Lz 
       20   -8154.7478            0   -13519.498     58.42101        21.69        21.69 
       21   -8154.7478            0   -13519.498     58.42101        21.69        21.69 
-Loop time of 0.00742555 on 4 procs for 1 steps with 2304 atoms
+Loop time of 0.00764942 on 4 procs for 1 steps with 2304 atoms
 
 Minimization stats:
   Stopping criterion = energy tolerance
@@ -791,11 +791,11 @@ Minimization stats:
   Final line search alpha, max atom move = 1 4.77318e-14
   Iterations, force evaluations = 1 2
 
-Pair  time (%) = 0.00676149 (91.0572)
+Pair  time (%) = 0.00679928 (88.8862)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000382602 (5.15251)
+Comm  time (%) = 0.000468373 (6.12299)
 Outpt time (%) = 0 (0)
-Other time (%) = 0.000281453 (3.79034)
+Other time (%) = 0.000381768 (4.99081)
 
 Nlocal:    576 ave 576 max 576 min
 Histogram: 4 0 0 0 0 0 0 0 0 0
@@ -818,13 +818,13 @@ Memory usage per processor = 23.4019 Mbytes
 Step PotEng KinEng Press Lx Ly Lz 
       21   -8154.7478            0   -13519.498     58.42101        21.69        21.69 
       22   -8154.7478            0   -13519.498     58.42101        21.69        21.69 
-Loop time of 0.0303462 on 4 procs for 1 steps with 2304 atoms
+Loop time of 0.0665491 on 4 procs for 1 steps with 2304 atoms
 
-Pair  time (%) = 0.00235575 (7.76294)
+Pair  time (%) = 0.00234801 (3.52823)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 0.00017184 (0.566267)
+Comm  time (%) = 0.000183225 (0.275323)
-Outpt time (%) = 0.000523746 (1.72591)
+Outpt time (%) = 0.000528991 (0.794889)
-Other time (%) = 0.0272948 (89.9449)
+Other time (%) = 0.0634888 (95.4016)
 
 Nlocal:    576 ave 576 max 576 min
 Histogram: 4 0 0 0 0 0 0 0 0 0

examples/USER/atc/hardy/eam_unistrain_cell.screen

@@ -15,13 +15,13 @@ Memory usage per processor = 34.3603 Mbytes
 Step PotEng KinEng Press Lx Ly Lz 
        0   -17256.022            0   -2117.8338       130.14        21.69        21.69 
        1   -17256.022            0   -2117.8338       130.14        21.69        21.69 
-Loop time of 0.00486255 on 4 procs for 1 steps with 4896 atoms
+Loop time of 0.00486404 on 4 procs for 1 steps with 4896 atoms
 
-Pair  time (%) = 0.00441444 (90.7845)
+Pair  time (%) = 0.00440079 (90.4761)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000329494 (6.77617)
+Comm  time (%) = 0.000330746 (6.79983)
-Outpt time (%) = 6.47902e-05 (1.33243)
+Outpt time (%) = 6.52075e-05 (1.3406)
-Other time (%) = 5.3823e-05 (1.10689)
+Other time (%) = 6.72936e-05 (1.38349)
 
 Nlocal:    1224 ave 1296 max 1152 min
 Histogram: 2 0 0 0 0 0 0 0 0 2
@@ -48,13 +48,13 @@ Step PotEng KinEng Press Lx Ly Lz
        1   -17252.771            0   -14787.592       130.14        21.69        21.69 
  ATC: Warning: Using native lammps partitioning
        2   -17252.771            0   -14787.592       130.14        21.69        21.69 
-Loop time of 0.0539712 on 4 procs for 1 steps with 4896 atoms
+Loop time of 0.0532355 on 4 procs for 1 steps with 4896 atoms
 
-Pair  time (%) = 0.00456005 (8.44905)
+Pair  time (%) = 0.00454545 (8.53838)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000343502 (0.636454)
+Comm  time (%) = 0.000336945 (0.632933)
-Outpt time (%) = 0.000622272 (1.15297)
+Outpt time (%) = 0.000728548 (1.36854)
-Other time (%) = 0.0484453 (89.7615)
+Other time (%) = 0.0476246 (89.4602)
 
 Nlocal:    1224 ave 1296 max 1152 min
 Histogram: 2 0 0 0 0 0 0 0 0 2

examples/USER/atc/hardy/eam_unistrain_mesh.screen

@@ -54,13 +54,13 @@ Memory usage per processor = 22.0758 Mbytes
 Step PotEng KinEng Press Lx Ly Lz 
        0   -17256.022            0   -2117.8338       130.14        21.69        21.69 
        1   -17256.022            0   -2117.8338       130.14        21.69        21.69 
-Loop time of 0.00506258 on 4 procs for 1 steps with 4896 atoms
+Loop time of 0.00575727 on 4 procs for 1 steps with 4896 atoms
 
-Pair  time (%) = 0.00451952 (89.2731)
+Pair  time (%) = 0.00487518 (84.6787)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000392973 (7.76232)
+Comm  time (%) = 0.000625074 (10.8571)
-Outpt time (%) = 6.66976e-05 (1.31746)
+Outpt time (%) = 0.000149488 (2.59652)
-Other time (%) = 8.33869e-05 (1.64712)
+Other time (%) = 0.000107527 (1.86767)
 
 Nlocal:    1224 ave 1296 max 1152 min
 Histogram: 2 0 0 0 0 0 0 0 0 2
@@ -88,13 +88,13 @@ Memory usage per processor = 22.0758 Mbytes
 Step PotEng KinEng Press Lx Ly Lz 
        1   -17252.771            0   -14787.592       130.14        21.69        21.69 
        2   -17252.771            0   -14787.592       130.14        21.69        21.69 
-Loop time of 0.0604315 on 4 procs for 1 steps with 4896 atoms
+Loop time of 0.0585692 on 4 procs for 1 steps with 4896 atoms
 
-Pair  time (%) = 0.00473583 (7.83668)
+Pair  time (%) = 0.00495094 (8.45315)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000427365 (0.707189)
+Comm  time (%) = 0.00053966 (0.921407)
-Outpt time (%) = 0.000815749 (1.34987)
+Outpt time (%) = 0.000909269 (1.55247)
-Other time (%) = 0.0544526 (90.1063)
+Other time (%) = 0.0521693 (89.073)
 
 Nlocal:    1224 ave 1296 max 1152 min
 Histogram: 2 0 0 0 0 0 0 0 0 2

examples/USER/atc/hardy/eam_unistrain_qcylinder.screen

@@ -14,13 +14,13 @@ Memory usage per processor = 34.3603 Mbytes
 Step PotEng KinEng Press Lx Ly Lz 
        0   -17256.022            0   -2117.8338       130.14        21.69        21.69 
        1   -17256.022            0   -2117.8338       130.14        21.69        21.69 
-Loop time of 0.00503868 on 4 procs for 1 steps with 4896 atoms
+Loop time of 0.00495648 on 4 procs for 1 steps with 4896 atoms
 
-Pair  time (%) = 0.00448877 (89.0862)
+Pair  time (%) = 0.00445449 (89.872)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000422835 (8.39179)
+Comm  time (%) = 0.000380516 (7.67714)
-Outpt time (%) = 5.97835e-05 (1.18649)
+Outpt time (%) = 6.06775e-05 (1.22421)
-Other time (%) = 6.72936e-05 (1.33554)
+Other time (%) = 6.07967e-05 (1.22661)
 
 Nlocal:    1224 ave 1296 max 1152 min
 Histogram: 2 0 0 0 0 0 0 0 0 2
@@ -45,13 +45,13 @@ Memory usage per processor = 34.3603 Mbytes
 Step PotEng KinEng Press Lx Ly Lz 
        1   -17252.771            0   -14787.592       130.14        21.69        21.69 
        2   -17252.771            0   -14787.592       130.14        21.69        21.69 
-Loop time of 0.0590639 on 4 procs for 1 steps with 4896 atoms
+Loop time of 0.0584641 on 4 procs for 1 steps with 4896 atoms
 
-Pair  time (%) = 0.0045597 (7.71994)
+Pair  time (%) = 0.00454807 (7.77926)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000361979 (0.61286)
+Comm  time (%) = 0.000343978 (0.588359)
-Outpt time (%) = 0.000646472 (1.09453)
+Outpt time (%) = 0.000752985 (1.28795)
-Other time (%) = 0.0534958 (90.5727)
+Other time (%) = 0.052819 (90.3444)
 
 Nlocal:    1224 ave 1296 max 1152 min
 Histogram: 2 0 0 0 0 0 0 0 0 2

examples/USER/atc/hardy/eam_unistrain_qsphere.screen

@@ -14,13 +14,13 @@ Memory usage per processor = 12.3855 Mbytes
 Step PotEng KinEng Press Lx Ly Lz 
        0   -17256.022            0   -2117.8338       130.14        21.69        21.69 
        1   -17256.022            0   -2117.8338       130.14        21.69        21.69 
-Loop time of 0.00496483 on 4 procs for 1 steps with 4896 atoms
+Loop time of 0.00532663 on 4 procs for 1 steps with 4896 atoms
 
-Pair  time (%) = 0.00444251 (89.4797)
+Pair  time (%) = 0.00459689 (86.3002)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000396073 (7.97757)
+Comm  time (%) = 0.000477612 (8.9665)
-Outpt time (%) = 6.84857e-05 (1.37942)
+Outpt time (%) = 0.000148714 (2.79189)
-Other time (%) = 5.77569e-05 (1.16332)
+Other time (%) = 0.000103414 (1.94145)
 
 Nlocal:    1224 ave 1296 max 1152 min
 Histogram: 2 0 0 0 0 0 0 0 0 2
@@ -45,13 +45,13 @@ Memory usage per processor = 12.3855 Mbytes
 Step PotEng KinEng Press Lx Ly Lz 
        1   -17252.771            0   -14787.592       130.14        21.69        21.69 
        2   -17252.771            0   -14787.592       130.14        21.69        21.69 
-Loop time of 0.0662808 on 4 procs for 1 steps with 4896 atoms
+Loop time of 0.0688087 on 4 procs for 1 steps with 4896 atoms
 
-Pair  time (%) = 0.00459045 (6.92576)
+Pair  time (%) = 0.0046556 (6.766)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000395298 (0.596399)
+Comm  time (%) = 0.000382304 (0.555604)
-Outpt time (%) = 0.000612199 (0.923644)
+Outpt time (%) = 0.00075233 (1.09336)
-Other time (%) = 0.0606829 (91.5542)
+Other time (%) = 0.0630185 (91.585)
 
 Nlocal:    1224 ave 1296 max 1152 min
 Histogram: 2 0 0 0 0 0 0 0 0 2

examples/USER/atc/hardy/eam_unistrain_step.screen

@@ -53,13 +53,13 @@ Memory usage per processor = 34.3603 Mbytes
 Step PotEng KinEng Press Lx Ly Lz 
        0   -17256.022            0   -2117.8338       130.14        21.69        21.69 
        1   -17256.022            0   -2117.8338       130.14        21.69        21.69 
-Loop time of 0.00508612 on 4 procs for 1 steps with 4896 atoms
+Loop time of 0.00480479 on 4 procs for 1 steps with 4896 atoms
 
-Pair  time (%) = 0.00453597 (89.1833)
+Pair  time (%) = 0.00438076 (91.1749)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 0.00039655 (7.7967)
+Comm  time (%) = 0.000309825 (6.44825)
-Outpt time (%) = 7.61747e-05 (1.4977)
+Outpt time (%) = 6.33001e-05 (1.31744)
-Other time (%) = 7.74264e-05 (1.52231)
+Other time (%) = 5.09024e-05 (1.05941)
 
 Nlocal:    1224 ave 1296 max 1152 min
 Histogram: 2 0 0 0 0 0 0 0 0 2
@@ -87,13 +87,13 @@ Memory usage per processor = 34.3603 Mbytes
 Step PotEng KinEng Press Lx Ly Lz 
        1   -17252.771            0   -14787.592       130.14        21.69        21.69 
        2   -17252.771            0   -14787.592       130.14        21.69        21.69 
-Loop time of 0.0579977 on 4 procs for 1 steps with 4896 atoms
+Loop time of 0.0566089 on 4 procs for 1 steps with 4896 atoms
 
-Pair  time (%) = 0.00464368 (8.00666)
+Pair  time (%) = 0.00454628 (8.03105)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000431299 (0.743649)
+Comm  time (%) = 0.000301719 (0.532989)
-Outpt time (%) = 0.000628054 (1.08289)
+Outpt time (%) = 0.000749767 (1.32447)
-Other time (%) = 0.0522947 (90.1668)
+Other time (%) = 0.0510111 (90.1115)
 
 Nlocal:    1224 ave 1296 max 1152 min
 Histogram: 2 0 0 0 0 0 0 0 0 2

examples/USER/atc/hardy/eam_volume_stretch.screen

@@ -53,13 +53,13 @@ Memory usage per processor = 20.2625 Mbytes
 Step PotEng KinEng Press Lx Ly Lz 
        0     -3058.56            0 -0.027860375        21.69        21.69        21.69 
        1     -3058.56            0 -0.027860375        21.69        21.69        21.69 
-Loop time of 0.00121945 on 4 procs for 1 steps with 864 atoms
+Loop time of 0.00113869 on 4 procs for 1 steps with 864 atoms
 
-Pair  time (%) = 0.000969291 (79.4858)
+Pair  time (%) = 0.000893474 (78.4652)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000159681 (13.0945)
+Comm  time (%) = 0.000178158 (15.6459)
-Outpt time (%) = 4.44055e-05 (3.64143)
+Outpt time (%) = 3.3021e-05 (2.89992)
-Other time (%) = 4.60744e-05 (3.77829)
+Other time (%) = 3.40343e-05 (2.9889)
 
 Nlocal:    216 ave 216 max 216 min
 Histogram: 4 0 0 0 0 0 0 0 0 0
@@ -91,13 +91,13 @@ Memory usage per processor = 20.2625 Mbytes
 Step PotEng KinEng Press Lx Ly Lz 
        1   -3058.5204            0   -4126.8763     21.71169     21.71169     21.71169 
        2   -3058.5204            0   -4126.8763     21.71169     21.71169     21.71169 
-Loop time of 0.0388485 on 4 procs for 1 steps with 864 atoms
+Loop time of 0.0208795 on 4 procs for 1 steps with 864 atoms
 
-Pair  time (%) = 0.00091958 (2.3671)
+Pair  time (%) = 0.000995696 (4.76877)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000169635 (0.436658)
+Comm  time (%) = 0.000211298 (1.01199)
-Outpt time (%) = 0.000460684 (1.18585)
+Outpt time (%) = 0.000478089 (2.28975)
-Other time (%) = 0.0372986 (96.0104)
+Other time (%) = 0.0191944 (91.9295)
 
 Nlocal:    216 ave 216 max 216 min
 Histogram: 4 0 0 0 0 0 0 0 0 0

examples/USER/atc/hardy/eshelby_static.screen

@@ -83,7 +83,7 @@ Step KinEng PotEng Press fxsum fysum fzsum
  200   0   -18804.05511297479   -129.61922 -5.3396542e-11 3.7182177e-11 1.0315588e-13 
  210   0   -18804.05511297483   -129.61922 -7.4321343e-12 3.6389846e-12 1.5270715e-13 
  217   0   -18804.05511297483   -129.61922 -8.7495582e-13 -9.0918848e-13 -1.5813771e-13 
-Loop time of 1.19797 on 4 procs for 217 steps with 4800 atoms
+Loop time of 1.26473 on 4 procs for 217 steps with 4800 atoms
 
 Minimization stats:
   Stopping criterion = force tolerance
@@ -94,11 +94,11 @@ Minimization stats:
   Final line search alpha, max atom move = 1 4.98176e-13
   Iterations, force evaluations = 217 434
 
-Pair  time (%) = 1.05274 (87.8775)
+Pair  time (%) = 1.06716 (84.3788)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 0.0988494 (8.25143)
+Comm  time (%) = 0.150986 (11.9382)
-Outpt time (%) = 0.00248981 (0.207836)
+Outpt time (%) = 0.00231534 (0.18307)
-Other time (%) = 0.0438839 (3.6632)
+Other time (%) = 0.0442641 (3.49989)
 
 Nlocal:    1200 ave 1200 max 1200 min
 Histogram: 4 0 0 0 0 0 0 0 0 0
@@ -181,13 +181,13 @@ Memory usage per processor = 23.6491 Mbytes
 Step KinEng PotEng Press fxsum fysum fzsum 
    0   0   -18804.05511297483   -129.61922 -8.7410388e-13 -9.0953256e-13 -1.5920078e-13 
    1   0   -18804.05511297483   -129.61922 -8.7410388e-13 -9.0953256e-13 -1.5920078e-13 
-Loop time of 0.109823 on 4 procs for 1 steps with 4800 atoms
+Loop time of 0.120985 on 4 procs for 1 steps with 4800 atoms
 
-Pair  time (%) = 0.00266957 (2.43081)
+Pair  time (%) = 0.0027563 (2.27821)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000210464 (0.19164)
+Comm  time (%) = 0.000333011 (0.27525)
-Outpt time (%) = 0.000165522 (0.150718)
+Outpt time (%) = 0.000164926 (0.136319)
-Other time (%) = 0.106777 (97.2268)
+Other time (%) = 0.117731 (97.3102)
 
 Nlocal:    1200 ave 1200 max 1200 min
 Histogram: 4 0 0 0 0 0 0 0 0 0
@@ -255,7 +255,7 @@ Step KinEng PotEng Press fxsum fysum fzsum
  230   0    -18796.6849059705   -25528.746 -9.2570447e-12 -6.5234379e-11 -5.6801785e-14 
  240   0   -18796.68490597055   -25528.746 -1.9896646e-11 3.3817194e-11 9.6343072e-14 
  249   0   -18796.68490597057   -25528.746 3.4677051e-13 6.539951e-12 -8.5036145e-15 
-Loop time of 1.42848 on 4 procs for 248 steps with 4800 atoms
+Loop time of 1.34122 on 4 procs for 248 steps with 4800 atoms
 
 Minimization stats:
   Stopping criterion = force tolerance
@@ -266,11 +266,11 @@ Minimization stats:
   Final line search alpha, max atom move = 1 4.01235e-13
   Iterations, force evaluations = 248 496
 
-Pair  time (%) = 1.17573 (82.3066)
+Pair  time (%) = 1.16483 (86.849)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 0.188164 (13.1723)
+Comm  time (%) = 0.123856 (9.23462)
-Outpt time (%) = 0.0027706 (0.193954)
+Outpt time (%) = 0.00256711 (0.191402)
-Other time (%) = 0.0618128 (4.32717)
+Other time (%) = 0.04996 (3.72497)
 
 Nlocal:    1200 ave 1200 max 1200 min
 Histogram: 4 0 0 0 0 0 0 0 0 0
@@ -293,13 +293,13 @@ Memory usage per processor = 23.6491 Mbytes
 Step KinEng PotEng Press fxsum fysum fzsum 
  249   0   -18796.68490597057   -25528.746 3.4668762e-13 6.5399934e-12 -9.027501e-15 
  250   0   -18796.68490597057   -25528.746 3.4668762e-13 6.5399934e-12 -9.027501e-15 
-Loop time of 0.161141 on 4 procs for 1 steps with 4800 atoms
+Loop time of 0.139842 on 4 procs for 1 steps with 4800 atoms
 
-Pair  time (%) = 0.00257647 (1.59889)
+Pair  time (%) = 0.00263202 (1.88214)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000294924 (0.183022)
+Comm  time (%) = 0.000441372 (0.315622)
-Outpt time (%) = 0.00557476 (3.45956)
+Outpt time (%) = 0.00713122 (5.09948)
-Other time (%) = 0.152695 (94.7585)
+Other time (%) = 0.129637 (92.7028)
 
 Nlocal:    1200 ave 1200 max 1200 min
 Histogram: 4 0 0 0 0 0 0 0 0 0
@@ -359,7 +359,7 @@ Step KinEng PotEng Press fxsum fysum fzsum
  490   0   -18775.19753261282   -48655.305 -2.1050048e-11 2.8067392e-11 6.9531186e-14 
  500   0   -18775.19753261291   -48655.305 -1.3303657e-12 1.0812714e-11 -3.0850322e-14 
  502   0   -18775.19753261292   -48655.305 -2.2029077e-12 8.0001559e-12 7.7080703e-14 
-Loop time of 1.36623 on 4 procs for 252 steps with 4800 atoms
+Loop time of 1.40594 on 4 procs for 252 steps with 4800 atoms
 
 Minimization stats:
   Stopping criterion = force tolerance
@@ -370,11 +370,11 @@ Minimization stats:
   Final line search alpha, max atom move = 1 3.90715e-13
   Iterations, force evaluations = 252 504
 
-Pair  time (%) = 1.1633 (85.1468)
+Pair  time (%) = 1.19252 (84.8196)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 0.141472 (10.355)
+Comm  time (%) = 0.143991 (10.2416)
-Outpt time (%) = 0.00307858 (0.225334)
+Outpt time (%) = 0.00321096 (0.228385)
-Other time (%) = 0.0583773 (4.27288)
+Other time (%) = 0.0662266 (4.71047)
 
 Nlocal:    1200 ave 1200 max 1200 min
 Histogram: 4 0 0 0 0 0 0 0 0 0
@@ -397,13 +397,13 @@ Memory usage per processor = 23.6491 Mbytes
 Step KinEng PotEng Press fxsum fysum fzsum 
  502   0   -18775.19753261291   -48655.305 -2.2034903e-12 7.9996871e-12 7.6945395e-14 
  503   0   -18775.19753261291   -48655.305 -2.2034903e-12 7.9996871e-12 7.6945395e-14 
-Loop time of 0.12795 on 4 procs for 1 steps with 4800 atoms
+Loop time of 0.160197 on 4 procs for 1 steps with 4800 atoms
 
-Pair  time (%) = 0.00258303 (2.01878)
+Pair  time (%) = 0.00265449 (1.65702)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000294745 (0.23036)
+Comm  time (%) = 0.000391006 (0.244078)
-Outpt time (%) = 0.00651443 (5.0914)
+Outpt time (%) = 0.00727874 (4.54361)
-Other time (%) = 0.118558 (92.6595)
+Other time (%) = 0.149873 (93.5553)
 
 Nlocal:    1200 ave 1200 max 1200 min
 Histogram: 4 0 0 0 0 0 0 0 0 0
@@ -465,7 +465,7 @@ Step KinEng PotEng Press fxsum fysum fzsum
  760   0   -18740.66696866212   -69632.296 -9.0617494e-12 1.2776108e-11 1.2775718e-13 
  770   0   -18740.66696866213   -69632.296 -2.5180353e-12 -1.8959756e-12 2.3569688e-14 
  772   0   -18740.66696866214   -69632.296 -5.2109265e-12 -1.9328798e-12 -1.1258355e-14 
-Loop time of 3.06456 on 4 procs for 269 steps with 4800 atoms
+Loop time of 2.10111 on 4 procs for 269 steps with 4800 atoms
 
 Minimization stats:
   Stopping criterion = force tolerance
@@ -476,11 +476,11 @@ Minimization stats:
   Final line search alpha, max atom move = 1 3.96302e-13
   Iterations, force evaluations = 269 538
 
-Pair  time (%) = 1.28877 (42.0539)
+Pair  time (%) = 1.38506 (65.9204)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 1.11343 (36.3324)
+Comm  time (%) = 0.59572 (28.3527)
-Outpt time (%) = 0.00289124 (0.0943444)
+Outpt time (%) = 0.0135444 (0.644631)
-Other time (%) = 0.659471 (21.5193)
+Other time (%) = 0.106784 (5.08228)
 
 Nlocal:    1200 ave 1200 max 1200 min
 Histogram: 4 0 0 0 0 0 0 0 0 0
@@ -503,13 +503,13 @@ Memory usage per processor = 23.6491 Mbytes
 Step KinEng PotEng Press fxsum fysum fzsum 
  772   0   -18740.66696866215   -69632.296 -5.2107068e-12 -1.9333735e-12 -1.0859369e-14 
  773   0   -18740.66696866215   -69632.296 -5.2107068e-12 -1.9333735e-12 -1.0859369e-14 
-Loop time of 0.117819 on 4 procs for 1 steps with 4800 atoms
+Loop time of 0.196995 on 4 procs for 1 steps with 4800 atoms
 
-Pair  time (%) = 0.00253028 (2.1476)
+Pair  time (%) = 0.00443953 (2.25363)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 0.00026232 (0.222647)
+Comm  time (%) = 0.00581145 (2.95005)
-Outpt time (%) = 0.00626147 (5.31449)
+Outpt time (%) = 0.00692171 (3.51364)
-Other time (%) = 0.108765 (92.3153)
+Other time (%) = 0.179822 (91.2827)
 
 Nlocal:    1200 ave 1200 max 1200 min
 Histogram: 4 0 0 0 0 0 0 0 0 0
@@ -570,7 +570,7 @@ Step KinEng PotEng Press fxsum fysum fzsum
 1020   0   -18694.13500038753   -88564.203 -3.0206456e-11 -1.5138533e-11 -1.6674162e-14 
 1030   0   -18694.13500038753   -88564.203 1.507389e-12 1.1376859e-11 -6.9095771e-14 
 1032   0   -18694.13500038751   -88564.203 1.2597073e-12 1.0879965e-11 3.8890766e-14 
-Loop time of 1.36008 on 4 procs for 259 steps with 4800 atoms
+Loop time of 1.41899 on 4 procs for 259 steps with 4800 atoms
 
 Minimization stats:
   Stopping criterion = force tolerance
@@ -581,11 +581,11 @@ Minimization stats:
   Final line search alpha, max atom move = 1 4.11711e-13
   Iterations, force evaluations = 259 518
 
-Pair  time (%) = 1.18049 (86.7952)
+Pair  time (%) = 1.20415 (84.86)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 0.127926 (9.40573)
+Comm  time (%) = 0.151572 (10.6817)
-Outpt time (%) = 0.00285125 (0.209638)
+Outpt time (%) = 0.00332385 (0.234241)
-Other time (%) = 0.0488199 (3.58948)
+Other time (%) = 0.0599393 (4.22408)
 
 Nlocal:    1200 ave 1200 max 1200 min
 Histogram: 4 0 0 0 0 0 0 0 0 0
@@ -608,13 +608,13 @@ Memory usage per processor = 23.6491 Mbytes
 Step KinEng PotEng Press fxsum fysum fzsum 
 1032   0   -18694.13500038751   -88564.203 1.2597022e-12 1.0880291e-11 3.8668721e-14 
 1033   0   -18694.13500038751   -88564.203 1.2597022e-12 1.0880291e-11 3.8668721e-14 
-Loop time of 0.115126 on 4 procs for 1 steps with 4800 atoms
+Loop time of 0.120245 on 4 procs for 1 steps with 4800 atoms
 
-Pair  time (%) = 0.00251698 (2.18628)
+Pair  time (%) = 0.00256133 (2.13009)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000267208 (0.2321)
+Comm  time (%) = 0.000328302 (0.273028)
-Outpt time (%) = 0.00656021 (5.69828)
+Outpt time (%) = 0.0069077 (5.74469)
-Other time (%) = 0.105782 (91.8833)
+Other time (%) = 0.110448 (91.8522)
 
 Nlocal:    1200 ave 1200 max 1200 min
 Histogram: 4 0 0 0 0 0 0 0 0 0
@@ -676,7 +676,7 @@ Step KinEng PotEng Press fxsum fysum fzsum
 1290   0   -18636.61338120518   -105565.49 -2.2122047e-11 -7.9136919e-12 -9.8118562e-14 
 1300   0   -18636.61338120521   -105565.49 1.081791e-11 1.3057743e-11 1.0332013e-14 
 1305   0   -18636.61338120521   -105565.49 5.0637371e-12 8.1071121e-12 -3.3531337e-14 
-Loop time of 2.36427 on 4 procs for 272 steps with 4800 atoms
+Loop time of 1.44323 on 4 procs for 272 steps with 4800 atoms
 
 Minimization stats:
   Stopping criterion = force tolerance
@@ -687,11 +687,11 @@ Minimization stats:
   Final line search alpha, max atom move = 1 3.94851e-13
   Iterations, force evaluations = 272 544
 
-Pair  time (%) = 1.61708 (68.3966)
+Pair  time (%) = 1.24907 (86.5467)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 0.678047 (28.6789)
+Comm  time (%) = 0.132043 (9.14913)
-Outpt time (%) = 0.00262564 (0.111055)
+Outpt time (%) = 0.00319654 (0.221485)
-Other time (%) = 0.0665182 (2.81347)
+Other time (%) = 0.0589232 (4.08272)
 
 Nlocal:    1200 ave 1200 max 1200 min
 Histogram: 4 0 0 0 0 0 0 0 0 0
@@ -714,13 +714,13 @@ Memory usage per processor = 23.6491 Mbytes
 Step KinEng PotEng Press fxsum fysum fzsum 
 1305   0   -18636.61338120522   -105565.49 5.0642547e-12 8.1072881e-12 -3.333011e-14 
 1306   0   -18636.61338120522   -105565.49 5.0642547e-12 8.1072881e-12 -3.333011e-14 
-Loop time of 0.114227 on 4 procs for 1 steps with 4800 atoms
+Loop time of 0.122523 on 4 procs for 1 steps with 4800 atoms
 
-Pair  time (%) = 0.00250477 (2.1928)
+Pair  time (%) = 0.0025745 (2.10125)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000273049 (0.239041)
+Comm  time (%) = 0.000308752 (0.251996)
-Outpt time (%) = 0.00675231 (5.91131)
+Outpt time (%) = 0.00710821 (5.80155)
-Other time (%) = 0.104697 (91.6568)
+Other time (%) = 0.112531 (91.8452)
 
 Nlocal:    1200 ave 1200 max 1200 min
 Histogram: 4 0 0 0 0 0 0 0 0 0
@@ -782,7 +782,7 @@ Step KinEng PotEng Press fxsum fysum fzsum
 1560   0   -18569.08790547055    -120696.2 -3.19902e-11 9.1507895e-12 1.8244087e-14 
 1570   0   -18569.08790547052    -120696.2 -1.7156297e-11 4.6740893e-12 3.5214887e-16 
 1575   0   -18569.08790547054    -120696.2 -5.0504343e-12 -3.9081775e-13 6.7177167e-14 
-Loop time of 1.33504 on 4 procs for 269 steps with 4800 atoms
+Loop time of 1.43429 on 4 procs for 269 steps with 4800 atoms
 
 Minimization stats:
   Stopping criterion = force tolerance
@@ -793,11 +793,11 @@ Minimization stats:
   Final line search alpha, max atom move = 1 5.2689e-13
   Iterations, force evaluations = 269 538
 
-Pair  time (%) = 1.20514 (90.2699)
+Pair  time (%) = 1.23753 (86.2819)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 0.0785329 (5.88243)
+Comm  time (%) = 0.137325 (9.57441)
-Outpt time (%) = 0.00285375 (0.213757)
+Outpt time (%) = 0.00326562 (0.227682)
-Other time (%) = 0.0485137 (3.63387)
+Other time (%) = 0.0561677 (3.91606)
 
 Nlocal:    1200 ave 1200 max 1200 min
 Histogram: 4 0 0 0 0 0 0 0 0 0
@@ -820,13 +820,13 @@ Memory usage per processor = 23.6491 Mbytes
 Step KinEng PotEng Press fxsum fysum fzsum 
 1575   0   -18569.08790547054    -120696.2 -5.0503339e-12 -3.9139805e-13 6.7683706e-14 
 1576   0   -18569.08790547054    -120696.2 -5.0503339e-12 -3.9139805e-13 6.7683706e-14 
-Loop time of 0.116344 on 4 procs for 1 steps with 4800 atoms
+Loop time of 0.12176 on 4 procs for 1 steps with 4800 atoms
 
-Pair  time (%) = 0.00250775 (2.15546)
+Pair  time (%) = 0.00257325 (2.11338)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000256002 (0.220039)
+Comm  time (%) = 0.000355005 (0.291561)
-Outpt time (%) = 0.00654799 (5.62812)
+Outpt time (%) = 0.0069012 (5.66787)
-Other time (%) = 0.107032 (91.9964)
+Other time (%) = 0.111931 (91.9272)
 
 Nlocal:    1200 ave 1200 max 1200 min
 Histogram: 4 0 0 0 0 0 0 0 0 0
@@ -890,7 +890,7 @@ Step KinEng PotEng Press fxsum fysum fzsum
 1850   0   -18492.54791413184   -133967.22 -5.6782406e-12 1.2649759e-13 -1.0939426e-13 
 1860   0   -18492.54791413187   -133967.22 -1.9471408e-12 3.263459e-12 1.1285244e-14 
 1867   0   -18492.54791413186   -133967.22 6.9845188e-13 6.5521008e-12 -1.1701317e-13 
-Loop time of 3.02464 on 4 procs for 291 steps with 4800 atoms
+Loop time of 1.51667 on 4 procs for 291 steps with 4800 atoms
 
 Minimization stats:
   Stopping criterion = force tolerance
@@ -901,11 +901,11 @@ Minimization stats:
   Final line search alpha, max atom move = 1 4.5029e-13
   Iterations, force evaluations = 291 582
 
-Pair  time (%) = 1.37771 (45.5497)
+Pair  time (%) = 1.32671 (87.4753)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 0.7547 (24.9517)
+Comm  time (%) = 0.126772 (8.35855)
-Outpt time (%) = 0.0729546 (2.41201)
+Outpt time (%) = 0.00341022 (0.224849)
-Other time (%) = 0.819273 (27.0866)
+Other time (%) = 0.0597771 (3.94133)
 
 Nlocal:    1200 ave 1200 max 1200 min
 Histogram: 4 0 0 0 0 0 0 0 0 0
@@ -928,13 +928,13 @@ Memory usage per processor = 23.6491 Mbytes
 Step KinEng PotEng Press fxsum fysum fzsum 
 1867   0   -18492.54791413186   -133967.22 6.9777732e-13 6.551863e-12 -1.1686745e-13 
 1868   0   -18492.54791413186   -133967.22 6.9777732e-13 6.551863e-12 -1.1686745e-13 
-Loop time of 0.125086 on 4 procs for 1 steps with 4800 atoms
+Loop time of 0.123046 on 4 procs for 1 steps with 4800 atoms
 
-Pair  time (%) = 0.00307155 (2.45555)
+Pair  time (%) = 0.00263977 (2.14535)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 0.00186831 (1.49362)
+Comm  time (%) = 0.000498652 (0.405256)
-Outpt time (%) = 0.00662947 (5.29993)
+Outpt time (%) = 0.00677395 (5.5052)
-Other time (%) = 0.113517 (90.7509)
+Other time (%) = 0.113134 (91.9442)
 
 Nlocal:    1200 ave 1200 max 1200 min
 Histogram: 4 0 0 0 0 0 0 0 0 0
@@ -1026,7 +1026,7 @@ Step KinEng PotEng Press fxsum fysum fzsum
 2420   0   -18544.58502109054   -1016.0246 2.8651381e-12 8.1466436e-12 1.5645645e-13 
 2430   0   -18544.58502109047   -1016.0246 9.2212618e-13 -1.7898741e-13 9.6594607e-14 
 2432   0   -18544.58502109047   -1016.0246 -2.5384753e-13 1.381581e-12 7.1834899e-15 
-Loop time of 3.10784 on 4 procs for 564 steps with 4800 atoms
+Loop time of 3.19402 on 4 procs for 564 steps with 4800 atoms
 
 Minimization stats:
   Stopping criterion = force tolerance
@@ -1037,11 +1037,11 @@ Minimization stats:
   Final line search alpha, max atom move = 1 4.51583e-13
   Iterations, force evaluations = 564 1082
 
-Pair  time (%) = 2.44265 (78.5963)
+Pair  time (%) = 2.47729 (77.5601)
-Neigh time (%) = 0.251019 (8.07696)
+Neigh time (%) = 0.247571 (7.75106)
-Comm  time (%) = 0.192791 (6.20338)
+Comm  time (%) = 0.247868 (7.76036)
-Outpt time (%) = 0.00628573 (0.202254)
+Outpt time (%) = 0.00680584 (0.21308)
-Other time (%) = 0.215096 (6.92107)
+Other time (%) = 0.214492 (6.71542)
 
 Nlocal:    1200 ave 1200 max 1200 min
 Histogram: 4 0 0 0 0 0 0 0 0 0
@@ -1064,13 +1064,13 @@ Memory usage per processor = 23.6491 Mbytes
 Step KinEng PotEng Press fxsum fysum fzsum 
 2432   0   -18544.58502109047   -1016.0246 -2.5329791e-13 1.381277e-12 7.3534928e-15 
 2433   0   -18544.58502109047   -1016.0246 -2.5329791e-13 1.381277e-12 7.3534928e-15 
-Loop time of 0.14654 on 4 procs for 1 steps with 4800 atoms
+Loop time of 0.138592 on 4 procs for 1 steps with 4800 atoms
 
-Pair  time (%) = 0.00268549 (1.83259)
+Pair  time (%) = 0.00267649 (1.9312)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000291169 (0.198695)
+Comm  time (%) = 0.000300467 (0.2168)
-Outpt time (%) = 0.00642931 (4.38741)
+Outpt time (%) = 0.00644147 (4.6478)
-Other time (%) = 0.137134 (93.5813)
+Other time (%) = 0.129173 (93.2042)
 
 Nlocal:    1200 ave 1200 max 1200 min
 Histogram: 4 0 0 0 0 0 0 0 0 0
@@ -1119,7 +1119,7 @@ Step KinEng PotEng Press fxsum fysum fzsum
 2560   0   -18544.58502109056   -1008.4423 1.7819469e-13 1.3868038e-11 6.517703e-14 
 2570   0   -18544.58502109044   -1008.4423 1.4870776e-12 -1.2270293e-11 9.0609811e-14 
 2575   0   -18544.58502109047   -1008.4423 -2.3857825e-13 1.0195675e-11 6.0073474e-15 
-Loop time of 0.934876 on 4 procs for 142 steps with 4800 atoms
+Loop time of 0.740509 on 4 procs for 142 steps with 4800 atoms
 
 Minimization stats:
   Stopping criterion = force tolerance
@@ -1130,11 +1130,11 @@ Minimization stats:
   Final line search alpha, max atom move = 1 4.36984e-13
   Iterations, force evaluations = 142 284
 
-Pair  time (%) = 0.69384 (74.2174)
+Pair  time (%) = 0.65404 (88.323)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 0.190337 (20.3596)
+Comm  time (%) = 0.0586759 (7.92373)
-Outpt time (%) = 0.00147843 (0.158142)
+Outpt time (%) = 0.00151491 (0.204577)
-Other time (%) = 0.0492197 (5.26484)
+Other time (%) = 0.0262783 (3.54868)
 
 Nlocal:    1200 ave 1200 max 1200 min
 Histogram: 4 0 0 0 0 0 0 0 0 0
@@ -1157,13 +1157,13 @@ Memory usage per processor = 23.6498 Mbytes
 Step KinEng PotEng Press fxsum fysum fzsum 
 2575   0   -18544.58502109042   -1008.4423 -2.3877189e-13 1.0195595e-11 6.0385724e-15 
 2576   0   -18544.58502109042   -1008.4423 -2.3877189e-13 1.0195595e-11 6.0385724e-15 
-Loop time of 0.145015 on 4 procs for 1 steps with 4800 atoms
+Loop time of 0.144983 on 4 procs for 1 steps with 4800 atoms
 
-Pair  time (%) = 0.00267482 (1.84451)
+Pair  time (%) = 0.00268716 (1.85342)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000255167 (0.175959)
+Comm  time (%) = 0.000255704 (0.176368)
-Outpt time (%) = 0.00619352 (4.27094)
+Outpt time (%) = 0.00627971 (4.33133)
-Other time (%) = 0.135892 (93.7086)
+Other time (%) = 0.135761 (93.6389)
 
 Nlocal:    1200 ave 1200 max 1200 min
 Histogram: 4 0 0 0 0 0 0 0 0 0
@@ -1210,7 +1210,7 @@ Step KinEng PotEng Press fxsum fysum fzsum
 2680   0   -18544.58502109152   -1000.9723 -4.3052271e-13 9.7475523e-09 -5.7240497e-13 
 2690   0   -18544.58502109055   -1000.9724 3.8952735e-14 2.8103179e-10 1.3394841e-12 
 2700   0   -18544.58502109041   -1000.9724 3.6211563e-13 6.3288004e-12 3.3577308e-14 
-Loop time of 0.634397 on 4 procs for 124 steps with 4800 atoms
+Loop time of 0.656036 on 4 procs for 124 steps with 4800 atoms
 
 Minimization stats:
   Stopping criterion = force tolerance
@@ -1221,11 +1221,11 @@ Minimization stats:
   Final line search alpha, max atom move = 1 4.28359e-13
   Iterations, force evaluations = 124 248
 
-Pair  time (%) = 0.569101 (89.7074)
+Pair  time (%) = 0.573748 (87.4567)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 0.0384364 (6.05872)
+Comm  time (%) = 0.055838 (8.51143)
-Outpt time (%) = 0.00134099 (0.21138)
+Outpt time (%) = 0.00125825 (0.191796)
-Other time (%) = 0.0255188 (4.02253)
+Other time (%) = 0.0251924 (3.8401)
 
 Nlocal:    1200 ave 1200 max 1200 min
 Histogram: 4 0 0 0 0 0 0 0 0 0
@@ -1248,13 +1248,13 @@ Memory usage per processor = 23.6498 Mbytes
 Step KinEng PotEng Press fxsum fysum fzsum 
 2700   0    -18544.5850210904   -1000.9724 3.6220691e-13 6.3290068e-12 3.3001379e-14 
 2701   0    -18544.5850210904   -1000.9724 3.6220691e-13 6.3290068e-12 3.3001379e-14 
-Loop time of 0.146069 on 4 procs for 1 steps with 4800 atoms
+Loop time of 0.139166 on 4 procs for 1 steps with 4800 atoms
 
-Pair  time (%) = 0.00264668 (1.81194)
+Pair  time (%) = 0.0026328 (1.89184)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000277281 (0.189828)
+Comm  time (%) = 0.000216722 (0.15573)
-Outpt time (%) = 0.00632149 (4.32773)
+Outpt time (%) = 0.00608581 (4.37306)
-Other time (%) = 0.136824 (93.6705)
+Other time (%) = 0.130231 (93.5794)
 
 Nlocal:    1200 ave 1200 max 1200 min
 Histogram: 4 0 0 0 0 0 0 0 0 0

examples/USER/atc/hardy/in.nvt

@@ -7,7 +7,7 @@ dimension 3
 boundary  p p p
 lattice 	fcc  5.376 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1
 region  	box block 0 5 0 5 0 5
-read_data	nvt.data
+read_data	nvt.init
 pair_style  lj/cut 13.0
 pair_coeff	1 1 0.2381 3.405
 group		internal region box

examples/USER/atc/hardy/nvt.screen

@@ -4,7 +4,7 @@ boundary  p p p
 lattice 	fcc  5.376 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1
 Lattice spacing in x,y,z = 5.376 5.376 5.376
 region  	box block 0 5 0 5 0 5
-read_data	nvt.data
+read_data	nvt.init
 Reading data file ...
   orthogonal box = (0 0 0) to (26.88 26.88 26.88)
   1 by 2 by 2 MPI processor grid
@@ -67,13 +67,13 @@ Step Temp TotEng KinEng PotEng Press Volume
      800    29.876839   -900.32866    44.528592   -944.85725   -587.67852    19421.725 
      900    29.966977   -899.86769    44.662933   -944.53062   -581.80498    19421.725 
     1000    29.907621   -901.57887    44.574469   -946.15334   -613.00908    19421.725 
-Loop time of 1.38273 on 4 procs for 1000 steps with 500 atoms
+Loop time of 1.42359 on 4 procs for 1000 steps with 500 atoms
 
-Pair  time (%) = 0.747143 (54.0337)
+Pair  time (%) = 0.747143 (52.4831)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 0.297985 (21.5504)
+Comm  time (%) = 0.3064 (21.5231)
-Outpt time (%) = 0.000655055 (0.0473739)
+Outpt time (%) = 0.000646651 (0.045424)
-Other time (%) = 0.336952 (24.3685)
+Other time (%) = 0.369397 (25.9483)
 
 Nlocal:    125 ave 129 max 121 min
 Histogram: 1 0 0 0 0 2 0 0 0 1

examples/USER/atc/mesh/gaussianIC1d_hex.screen

@@ -85,13 +85,13 @@ Step Temp PotEng AtC[2] AtC[4]
       80    17.028137   -6478.0796   0.55504167    20.530699 
       90    16.865355   -6473.5664   0.41999569    20.372106 
      100    17.920474    -6481.673    1.6267665    20.219157 
-Loop time of 4.26037 on 4 procs for 100 steps with 3456 atoms
+Loop time of 5.81261 on 4 procs for 100 steps with 3456 atoms
 
-Pair  time (%) = 0.909909 (21.3575)
+Pair  time (%) = 0.952399 (16.3851)
-Neigh time (%) = 0.421105 (9.88424)
+Neigh time (%) = 0.493318 (8.48704)
-Comm  time (%) = 0.215845 (5.06635)
+Comm  time (%) = 0.498179 (8.57066)
-Outpt time (%) = 0.0073958 (0.173595)
+Outpt time (%) = 0.0351166 (0.604146)
-Other time (%) = 2.70611 (63.5183)
+Other time (%) = 3.83359 (65.9531)
 
 Nlocal:    864 ave 864 max 864 min
 Histogram: 4 0 0 0 0 0 0 0 0 0

examples/USER/atc/mesh/gaussianIC2d_hex.screen

@@ -116,13 +116,13 @@ Step Temp PotEng AtC[2] AtC[4]
      380    9.2908989   -2851.9001           20    22.619065 
      390    9.2908989   -2852.2299           20    22.619065 
      400    9.2908989   -2852.6005           20    22.619065 
-Loop time of 18.4213 on 4 procs for 400 steps with 1792 atoms
+Loop time of 18.0542 on 4 procs for 400 steps with 1792 atoms
 
-Pair  time (%) = 1.11548 (6.05539)
+Pair  time (%) = 1.12757 (6.2455)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 0.398548 (2.16351)
+Comm  time (%) = 0.356315 (1.97359)
-Outpt time (%) = 0.043588 (0.236617)
+Outpt time (%) = 0.0189925 (0.105198)
-Other time (%) = 16.8637 (91.5445)
+Other time (%) = 16.5513 (91.6757)
 
 Nlocal:    448 ave 448 max 448 min
 Histogram: 4 0 0 0 0 0 0 0 0 0
@@ -264,13 +264,13 @@ Step Temp PotEng AtC[2] AtC[4]
     1380    12.444674   -2883.9691    22.539592    22.343613 
     1390    12.360208   -2883.6693    22.496432    22.342016 
     1400    12.266237    -2883.307    22.447301    22.340354 
-Loop time of 113.07 on 4 procs for 1000 steps with 1792 atoms
+Loop time of 108.342 on 4 procs for 1000 steps with 1792 atoms
 
-Pair  time (%) = 2.80277 (2.4788)
+Pair  time (%) = 2.78284 (2.56858)
-Neigh time (%) = 0.0123174 (0.0108937)
+Neigh time (%) = 0.0120795 (0.0111494)
-Comm  time (%) = 0.853601 (0.754934)
+Comm  time (%) = 0.769753 (0.710487)
-Outpt time (%) = 1.49777 (1.32464)
+Outpt time (%) = 1.07537 (0.992568)
-Other time (%) = 107.903 (95.4307)
+Other time (%) = 103.702 (95.7172)
 
 Nlocal:    448 ave 448 max 448 min
 Histogram: 4 0 0 0 0 0 0 0 0 0

examples/USER/atc/mesh/gaussianIC2d_hex20_uniform.screen

@@ -84,13 +84,13 @@ Step Temp PotEng AtC[2] AtC[4]
       80    10.015134   -3732.7051    20.022115    21.767782 
       90    10.008795    -3732.612    20.017899    21.778957 
      100    10.001827   -3732.5177    20.013234    21.790338 
-Loop time of 11.1578 on 4 procs for 100 steps with 2304 atoms
+Loop time of 13.2858 on 4 procs for 100 steps with 2304 atoms
 
-Pair  time (%) = 0.343728 (3.08059)
+Pair  time (%) = 0.362662 (2.72969)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 0.0180171 (0.161474)
+Comm  time (%) = 0.10669 (0.803037)
-Outpt time (%) = 0.115886 (1.03861)
+Outpt time (%) = 0.134595 (1.01307)
-Other time (%) = 10.6802 (95.7193)
+Other time (%) = 12.6819 (95.4542)
 
 Nlocal:    576 ave 576 max 576 min
 Histogram: 4 0 0 0 0 0 0 0 0 0

examples/USER/atc/mesh/gaussianIC2d_hex27_uniform.screen

@@ -76,13 +76,13 @@ Step Temp PotEng AtC[2] AtC[4]
       80    10.020335   -3732.7341    20.045647    21.476176 
       90    10.015946   -3732.6496    20.047969    21.468622 
      100    10.011086   -3732.5676    20.049857    21.461569 
-Loop time of 13.9548 on 4 procs for 100 steps with 2304 atoms
+Loop time of 16.5916 on 4 procs for 100 steps with 2304 atoms
 
-Pair  time (%) = 0.343248 (2.45972)
+Pair  time (%) = 0.371843 (2.24116)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 0.0172607 (0.12369)
+Comm  time (%) = 0.241363 (1.45473)
-Outpt time (%) = 0.189404 (1.35727)
+Outpt time (%) = 0.221083 (1.3325)
-Other time (%) = 13.4048 (96.0593)
+Other time (%) = 15.7573 (94.9716)
 
 Nlocal:    576 ave 576 max 576 min
 Histogram: 4 0 0 0 0 0 0 0 0 0

examples/USER/atc/mesh/gaussianIC2d_hex_uniform.screen

@@ -35,91 +35,91 @@ fix             AtC internal   atc two_temperature  Ar_ttm.mat
 ATC: constructing two_temperature coupling with parameter file Ar_ttm.mat
  ATC: version 2.0
  ATC: peratom PE compute created with ID: 3
-terminate called after throwing an instance of 'terminate called after throwing an instance of 'ATC::ATC_Error'
+ ATC: 2 materials defined from Ar_ttm.mat
-[pharsalus:44875] *** Process received signal ***
+ ATC: creating two_temperature extrinsic model
-[pharsalus:44875] Signal: Aborted (6)
+terminate called after throwing an instance of 'ATC::ATC_Error'
-[pharsalus:44875] Signal code:  (-6)
 terminate called after throwing an instance of 'ATC::ATC_Error'
-[pharsalus:44881] *** Process received signal ***
-[pharsalus:44881] Signal: Aborted (6)
-[pharsalus:44881] Signal code:  (-6)
 terminate called after throwing an instance of 'ATC::ATC_Error'
-[pharsalus:44889] *** Process received signal ***
  ATC: P1, ERROR: mesh file is of unknown type.
  ATC: P2, ERROR: mesh file is of unknown type.
  ATC: P3, ERROR: mesh file is of unknown type.
  ATC: 2 materials defined from Ar_ttm.mat
- ATC: creating two_temperature extrinsic model
- ATC: 2 materials defined from Ar_ttm.mat
 #fix_modify      AtC mesh read  gaussianIC2d_hex_uniform.mesh f f p
 fix_modify      AtC mesh read  gaussianIC2d_hex_uniform.exo f f p
  ATC: P0, ERROR: mesh file is of unknown type.
-[pharsalus:44889] Signal: Aborted (6)
+[pharsalus:27329] *** Process received signal ***
-[pharsalus:44889] Signal code:  (-6)
+[pharsalus:27329] Signal: Aborted (6)
-ATC::ATC_Error'
+[pharsalus:27329] Signal code:  (-6)
-[pharsalus:44868] *** Process received signal ***
+[pharsalus:27330] *** Process received signal ***
-[pharsalus:44868] Signal: Aborted (6)
+[pharsalus:27330] Signal: Aborted (6)
-[pharsalus:44868] Signal code:  (-6)
+[pharsalus:27330] Signal code:  (-6)
-[pharsalus:44875] [ 0] /lib64/libpthread.so.0() [0x3e7ce0f500]
+[pharsalus:27332] *** Process received signal ***
-[pharsalus:44881] [ 0] /lib64/libpthread.so.0() [0x3e7ce0f500]
+[pharsalus:27332] Signal: Aborted (6)
-[pharsalus:44881] [ 1] /lib64/libc.so.6(gsignal+0x35) [0x3e7c2328a5]
+[pharsalus:27332] Signal code:  (-6)
-[pharsalus:44881] [ 2] /lib64/libc.so.6(abort+0x175) [0x3e7c234085]
+terminate called after throwing an instance of 'ATC::ATC_Error'
-[pharsalus:44881] [ 3] /usr/lib64/libstdc++.so.6(_ZN9__gnu_cxx27__verbose_terminate_handlerEv+0x12d) [0x3e83ebea5d]
+[pharsalus:27331] *** Process received signal ***
-[pharsalus:44881] [ 4] /usr/lib64/libstdc++.so.6() [0x3e83ebcbe6]
+[pharsalus:27331] Signal: Aborted (6)
-[pharsalus:44881] [ 5] /usr/lib64/libstdc++.so.6() [0x3e83ebcc13]
+[pharsalus:27331] Signal code:  (-6)
-[pharsalus:44881] [ 6] /usr/lib64/libstdc++.so.6(__cxa_rethrow+0x46) [0x3e83ebcc96]
+[pharsalus:27329] [ 0] /lib64/libpthread.so.0() [0x3e7ce0f500]
-[pharsalus:44881] [ 7] ../../../lmp_openmpi(_ZN9LAMMPS_NS6FixATC12modify_paramEiPPc+0x70) [0x68e130]
+[pharsalus:27329] [ 1] /lib64/libc.so.6(gsignal+0x35) [0x3e7c2328a5]
-[pharsalus:44881] [ 8] ../../../lmp_openmpi(_ZN9LAMMPS_NS3Fix13modify_paramsEiPPc+0xb9) [0x6b6279]
+[pharsalus:27329] [ 2] /lib64/libc.so.6(abort+0x175) [0x3e7c234085]
-[pharsalus:44881] [ 9] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15execute_commandEv+0xcab) [0x7969eb]
+[pharsalus:27329] [ 3] /usr/lib64/libstdc++.so.6(_ZN9__gnu_cxx27__verbose_terminate_handlerEv+0x12d) [0x3e83ebea5d]
-[pharsalus:44881] [10] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input4fileEv+0x63c) [0x7984cc]
+[pharsalus:27329] [ 4] /usr/lib64/libstdc++.so.6() [0x3e83ebcbe6]
-[pharsalus:44881] [11] ../../../lmp_openmpi(main+0x49) [0x7a6409]
+[pharsalus:27332] [ 0] /lib64/libpthread.so.0() [0x3e7ce0f500]
-[pharsalus:44881] [12] /lib64/libc.so.6(__libc_start_main+0xfd) [0x3e7c21ecdd]
+[pharsalus:27332] [ 1] /lib64/libc.so.6(gsignal+0x35) [0x3e7c2328a5]
-[pharsalus:44881] [13] ../../../lmp_openmpi() [0x538bc9]
+[pharsalus:27332] [ 2] /lib64/libc.so.6(abort+0x175) [0x3e7c234085]
-[pharsalus:44881] *** End of error message ***
+[pharsalus:27332] [ 3] /usr/lib64/libstdc++.so.6(_ZN9__gnu_cxx27__verbose_terminate_handlerEv+0x12d) [0x3e83ebea5d]
-[pharsalus:44875] [ 1] /lib64/libc.so.6(gsignal+0x35) [0x3e7c2328a5]
+[pharsalus:27332] [ 4] /usr/lib64/libstdc++.so.6() [0x3e83ebcbe6]
-[pharsalus:44889] [ 0] /lib64/libpthread.so.0() [0x3e7ce0f500]
+[pharsalus:27332] [ 5] /usr/lib64/libstdc++.so.6() [0x3e83ebcc13]
-[pharsalus:44875] [ 2] /lib64/libc.so.6(abort+0x175) [0x3e7c234085]
+[pharsalus:27332] [ 6] /usr/lib64/libstdc++.so.6(__cxa_rethrow+0x46) [0x3e83ebcc96]
-[pharsalus:44875] [ 3] /usr/lib64/libstdc++.so.6(_ZN9__gnu_cxx27__verbose_terminate_handlerEv+0x12d) [0x3e83ebea5d]
+[pharsalus:27332] [ 7] ../../../lmp_openmpi(_ZN9LAMMPS_NS6FixATC12modify_paramEiPPc+0x70) [0x693d10]
-[pharsalus:44875] [ 4] /usr/lib64/libstdc++.so.6() [0x3e83ebcbe6]
+[pharsalus:27332] [ 8] ../../../lmp_openmpi(_ZN9LAMMPS_NS3Fix13modify_paramsEiPPc+0xb9) [0x6bbed9]
-[pharsalus:44875] [ 5] /usr/lib64/libstdc++.so.6() [0x3e83ebcc13]
+[pharsalus:27332] [ 9] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15execute_commandEv+0xcab) [0x7cd7cb]
-[pharsalus:44875] [ 6] /usr/lib64/libstdc++.so.6(__cxa_rethrow+0x46) [0x3e83ebcc96]
+[pharsalus:27330] [ 0] /lib64/libpthread.so.0() [0x3e7ce0f500]
-[pharsalus:44875] [ 7] ../../../lmp_openmpi(_ZN9LAMMPS_NS6FixATC12modify_paramEiPPc+0x70) [0x68e130]
+[pharsalus:27330] [ 1] /lib64/libc.so.6(gsignal+0x35) [0x3e7c2328a5]
-[pharsalus:44875] [ 8] ../../../lmp_openmpi(_ZN9LAMMPS_NS3Fix13modify_paramsEiPPc+0xb9) [0x6b6279]
+[pharsalus:27330] [ 2] /lib64/libc.so.6(abort+0x175) [0x3e7c234085]
-[pharsalus:44875] [ 9] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15execute_commandEv+0xcab) [0x7969eb]
+[pharsalus:27330] [ 3] /usr/lib64/libstdc++.so.6(_ZN9__gnu_cxx27__verbose_terminate_handlerEv+0x12d) [0x3e83ebea5d]
-[pharsalus:44875] [10] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input4fileEv+0x63c) [0x7984cc]
+[pharsalus:27330] [ 4] /usr/lib64/libstdc++.so.6() [0x3e83ebcbe6]
-[pharsalus:44875] [11] ../../../lmp_openmpi(main+0x49) [0x7a6409]
+[pharsalus:27330] [ 5] /usr/lib64/libstdc++.so.6() [0x3e83ebcc13]
-[pharsalus:44875] [12] /lib64/libc.so.6(__libc_start_main+0xfd) [0x3e7c21ecdd]
+[pharsalus:27330] [ 6] /usr/lib64/libstdc++.so.6(__cxa_rethrow+0x46) [0x3e83ebcc96]
-[pharsalus:44875] [13] ../../../lmp_openmpi() [0x538bc9]
+[pharsalus:27330] [ 7] ../../../lmp_openmpi(_ZN9LAMMPS_NS6FixATC12modify_paramEiPPc+0x70) [0x693d10]
-[pharsalus:44875] *** End of error message ***
+[pharsalus:27332] [10] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input4fileEv+0x63c) [0x7cf2ac]
-[pharsalus:44889] [ 1] /lib64/libc.so.6(gsignal+0x35) [0x3e7c2328a5]
+[pharsalus:27332] [11] ../../../lmp_openmpi(main+0x49) [0x7dd4b9]
-[pharsalus:44868] [ 0] /lib64/libpthread.so.0() [0x3e7ce0f500]
+[pharsalus:27332] [12] /lib64/libc.so.6(__libc_start_main+0xfd) [0x3e7c21ecdd]
-[pharsalus:44868] [ 1] /lib64/libc.so.6(gsignal+0x35) [0x3e7c2328a5]
+[pharsalus:27332] [13] ../../../lmp_openmpi() [0x53dd89]
-[pharsalus:44868] [ 2] /lib64/libc.so.6(abort+0x175) [0x3e7c234085]
+[pharsalus:27332] *** End of error message ***
-[pharsalus:44868] [ 3] /usr/lib64/libstdc++.so.6(_ZN9__gnu_cxx27__verbose_terminate_handlerEv+0x12d) [0x3e83ebea5d]
+[pharsalus:27330] [ 8] ../../../lmp_openmpi(_ZN9LAMMPS_NS3Fix13modify_paramsEiPPc+0xb9) [0x6bbed9]
-[pharsalus:44868] [ 4] /usr/lib64/libstdc++.so.6() [0x3e83ebcbe6]
+[pharsalus:27330] [ 9] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15execute_commandEv+0xcab) [0x7cd7cb]
-[pharsalus:44868] [ 5] /usr/lib64/libstdc++.so.6() [0x3e83ebcc13]
+[pharsalus:27330] [10] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input4fileEv+0x63c) [0x7cf2ac]
-[pharsalus:44868] [ 6] /usr/lib64/libstdc++.so.6(__cxa_rethrow+0x46) [0x3e83ebcc96]
+[pharsalus:27330] [11] ../../../lmp_openmpi(main+0x49) [0x7dd4b9]
-[pharsalus:44868] [ 7] ../../../lmp_openmpi(_ZN9LAMMPS_NS6FixATC12modify_paramEiPPc+0x70) [0x68e130]
+[pharsalus:27330] [12] /lib64/libc.so.6(__libc_start_main+0xfd) [0x3e7c21ecdd]
-[pharsalus:44868] [ 8] ../../../lmp_openmpi(_ZN9LAMMPS_NS3Fix13modify_paramsEiPPc+0xb9) [0x6b6279]
+[pharsalus:27330] [13] ../../../lmp_openmpi() [0x53dd89]
-[pharsalus:44868] [ 9] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15execute_commandEv+0xcab) [0x7969eb]
+[pharsalus:27330] *** End of error message ***
-[pharsalus:44868] [10] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input4fileEv+0x63c) [0x7984cc]
+[pharsalus:27329] [ 5] /usr/lib64/libstdc++.so.6() [0x3e83ebcc13]
-[pharsalus:44868] [11] ../../../lmp_openmpi(main+0x49) [0x7a6409]
+[pharsalus:27329] [ 6] /usr/lib64/libstdc++.so.6(__cxa_rethrow+0x46) [0x3e83ebcc96]
-[pharsalus:44868] [12] /lib64/libc.so.6(__libc_start_main+0xfd) [0x3e7c21ecdd]
+[pharsalus:27329] [ 7] ../../../lmp_openmpi(_ZN9LAMMPS_NS6FixATC12modify_paramEiPPc+0x70) [0x693d10]
-[pharsalus:44868] [13] ../../../lmp_openmpi() [0x538bc9]
+[pharsalus:27329] [ 8] ../../../lmp_openmpi(_ZN9LAMMPS_NS3Fix13modify_paramsEiPPc+0xb9) [0x6bbed9]
-[pharsalus:44868] *** End of error message ***
+[pharsalus:27329] [ 9] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15execute_commandEv+0xcab) [0x7cd7cb]
-[pharsalus:44889] [ 2] /lib64/libc.so.6(abort+0x175) [0x3e7c234085]
+[pharsalus:27329] [10] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input4fileEv+0x63c) [0x7cf2ac]
-[pharsalus:44889] [ 3] /usr/lib64/libstdc++.so.6(_ZN9__gnu_cxx27__verbose_terminate_handlerEv+0x12d) [0x3e83ebea5d]
+[pharsalus:27329] [11] ../../../lmp_openmpi(main+0x49) [0x7dd4b9]
-[pharsalus:44889] [ 4] /usr/lib64/libstdc++.so.6() [0x3e83ebcbe6]
+[pharsalus:27329] [12] /lib64/libc.so.6(__libc_start_main+0xfd) [0x3e7c21ecdd]
-[pharsalus:44889] [ 5] /usr/lib64/libstdc++.so.6() [0x3e83ebcc13]
+[pharsalus:27331] [ 0] /lib64/libpthread.so.0() [0x3e7ce0f500]
-[pharsalus:44889] [ 6] /usr/lib64/libstdc++.so.6(__cxa_rethrow+0x46) [0x3e83ebcc96]
+[pharsalus:27329] [13] ../../../lmp_openmpi() [0x53dd89]
-[pharsalus:44889] [ 7] ../../../lmp_openmpi(_ZN9LAMMPS_NS6FixATC12modify_paramEiPPc+0x70) [0x68e130]
+[pharsalus:27329] *** End of error message ***
-[pharsalus:44889] [ 8] ../../../lmp_openmpi(_ZN9LAMMPS_NS3Fix13modify_paramsEiPPc+0xb9) [0x6b6279]
+[pharsalus:27331] [ 1] /lib64/libc.so.6(gsignal+0x35) [0x3e7c2328a5]
-[pharsalus:44889] [ 9] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15execute_commandEv+0xcab) [0x7969eb]
+[pharsalus:27331] [ 2] /lib64/libc.so.6(abort+0x175) [0x3e7c234085]
-[pharsalus:44889] [10] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input4fileEv+0x63c) [0x7984cc]
+[pharsalus:27331] [ 3] /usr/lib64/libstdc++.so.6(_ZN9__gnu_cxx27__verbose_terminate_handlerEv+0x12d) [0x3e83ebea5d]
-[pharsalus:44889] [11] ../../../lmp_openmpi(main+0x49) [0x7a6409]
+[pharsalus:27331] [ 4] /usr/lib64/libstdc++.so.6() [0x3e83ebcbe6]
-[pharsalus:44889] [12] /lib64/libc.so.6(__libc_start_main+0xfd) [0x3e7c21ecdd]
+[pharsalus:27331] [ 5] /usr/lib64/libstdc++.so.6() [0x3e83ebcc13]
-[pharsalus:44889] [13] ../../../lmp_openmpi() [0x538bc9]
+[pharsalus:27331] [ 6] /usr/lib64/libstdc++.so.6(__cxa_rethrow+0x46) [0x3e83ebcc96]
-[pharsalus:44889] *** End of error message ***
+[pharsalus:27331] [ 7] ../../../lmp_openmpi(_ZN9LAMMPS_NS6FixATC12modify_paramEiPPc+0x70) [0x693d10]
+[pharsalus:27331] [ 8] ../../../lmp_openmpi(_ZN9LAMMPS_NS3Fix13modify_paramsEiPPc+0xb9) [0x6bbed9]
+[pharsalus:27331] [ 9] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15execute_commandEv+0xcab) [0x7cd7cb]
+[pharsalus:27331] [10] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input4fileEv+0x63c) [0x7cf2ac]
+[pharsalus:27331] [11] ../../../lmp_openmpi(main+0x49) [0x7dd4b9]
+[pharsalus:27331] [12] /lib64/libc.so.6(__libc_start_main+0xfd) [0x3e7c21ecdd]
+[pharsalus:27331] [13] ../../../lmp_openmpi() [0x53dd89]
+[pharsalus:27331] *** End of error message ***
 --------------------------------------------------------------------------
-mpirun noticed that process rank 2 with PID 44881 on node pharsalus exited on signal 6 (Aborted).
+mpirun noticed that process rank 1 with PID 27330 on node pharsalus exited on signal 6 (Aborted).
 --------------------------------------------------------------------------

examples/USER/atc/mesh/gaussianIC2d_tet.screen

@@ -79,13 +79,13 @@ Step Temp PotEng AtC[2] AtC[4]
       80    10.018854   -3732.6191    20.018692    21.657452 
       90    10.008439   -3732.4929    20.013835    21.653444 
      100     9.995993   -3732.3576    20.008205    21.649488 
-Loop time of 39.5297 on 4 procs for 100 steps with 2304 atoms
+Loop time of 40.9323 on 4 procs for 100 steps with 2304 atoms
 
-Pair  time (%) = 0.352134 (0.89081)
+Pair  time (%) = 0.359623 (0.87858)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 0.17501 (0.442731)
+Comm  time (%) = 0.100282 (0.244995)
-Outpt time (%) = 0.0725729 (0.183591)
+Outpt time (%) = 0.0734078 (0.179339)
-Other time (%) = 38.93 (98.4829)
+Other time (%) = 40.399 (98.6971)
 
 Nlocal:    576 ave 576 max 576 min
 Histogram: 4 0 0 0 0 0 0 0 0 0

examples/USER/atc/mesh/in.semicircle

@@ -17,7 +17,7 @@ region		offsetPlane block -${lg} $g -${lg} ${lg} -$w $w
 region		mdRegion intersect 2 bigCyl offsetPlane
 #create_box 1 mdRegion
 pair_style  lj/cut 13.5
-read_data	semicircle_init.atm
+read_data	semicircle.init
 
 # region for internal atoms
 region     mdInternalCyl cylinder z 0. 0. $l -$w $w

examples/USER/atc/mesh/kernel2d_hex.screen

@@ -56,15 +56,15 @@ Setting up run ...
 Memory usage per processor = 490.313 Mbytes
 Step CPU Temp 
        0            0            0 
-       1 0.0049748421            0 
+       1 0.0050420761            0 
-       2  0.013383865            0 
+       2  0.014126062            0 
-Loop time of 0.0133951 on 4 procs for 2 steps with 2304 atoms
+Loop time of 0.014142 on 4 procs for 2 steps with 2304 atoms
 
-Pair  time (%) = 0.00893837 (66.7288)
+Pair  time (%) = 0.00916004 (64.7717)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000545621 (4.0733)
+Comm  time (%) = 0.000958562 (6.7781)
-Outpt time (%) = 0.00268465 (20.0421)
+Outpt time (%) = 0.0027619 (19.5297)
-Other time (%) = 0.00122643 (9.15579)
+Other time (%) = 0.00126153 (8.92044)
 
 Nlocal:    576 ave 576 max 576 min
 Histogram: 4 0 0 0 0 0 0 0 0 0

examples/USER/atc/mesh/kernel2d_tet.screen

@@ -52,15 +52,15 @@ Setting up run ...
 Memory usage per processor = 603.85 Mbytes
 Step CPU Temp 
        0            0            0 
-       1 0.0049870014            0 
+       1 0.0051000118            0 
-       2   0.01454401            0 
+       2     0.015239            0 
-Loop time of 0.0145637 on 4 procs for 2 steps with 2304 atoms
+Loop time of 0.0152517 on 4 procs for 2 steps with 2304 atoms
 
-Pair  time (%) = 0.00896931 (61.5866)
+Pair  time (%) = 0.00925326 (60.6704)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000530958 (3.64575)
+Comm  time (%) = 0.0011673 (7.65356)
-Outpt time (%) = 0.00337762 (23.192)
+Outpt time (%) = 0.00324547 (21.2794)
-Other time (%) = 0.00168586 (11.5757)
+Other time (%) = 0.00158566 (10.3966)
 
 Nlocal:    576 ave 576 max 576 min
 Histogram: 4 0 0 0 0 0 0 0 0 0

examples/USER/atc/mesh/mesh2d_tet.screen

@@ -53,15 +53,15 @@ Setting up run ...
 Memory usage per processor = 11.9239 Mbytes
 Step CPU Temp 
        0            0            0 
-       1 0.0049641132            0 
+       1 0.0049791336            0 
-       2  0.014424086            0 
+       2  0.015423059            0 
-Loop time of 0.0144483 on 4 procs for 2 steps with 2304 atoms
+Loop time of 0.0154393 on 4 procs for 2 steps with 2304 atoms
 
-Pair  time (%) = 0.00890452 (61.63)
+Pair  time (%) = 0.00906795 (58.733)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000497401 (3.44261)
+Comm  time (%) = 0.000457346 (2.96223)
-Outpt time (%) = 0.00329906 (22.8335)
+Outpt time (%) = 0.00394976 (25.5826)
-Other time (%) = 0.00174737 (12.0939)
+Other time (%) = 0.00196421 (12.7222)
 
 Nlocal:    576 ave 576 max 576 min
 Histogram: 4 0 0 0 0 0 0 0 0 0

examples/USER/atc/mesh/semicircle.screen

@@ -28,7 +28,7 @@ region		offsetPlane block -10 2 -10 10 -2 2
 region		mdRegion intersect 2 bigCyl offsetPlane
 #create_box 1 mdRegion
 pair_style  lj/cut 13.5
-read_data	semicircle_init.atm
+read_data	semicircle.init
 Reading data file ...
   orthogonal box = (-54.05 -54.05 -10.81) to (10.81 54.05 10.81)
   2 by 2 by 1 MPI processor grid
@@ -109,13 +109,13 @@ Step Temp E_pair E_mol TotEng Press
      300    10.255763   -5191.6455            0   -5094.8288   -564.44341 
      400    10.255763   -5185.5031            0   -5088.6864   -611.34498 
      500    10.255763   -5185.1021            0   -5088.2853   -686.81479 
-Loop time of 8.99855 on 4 procs for 500 steps with 3168 atoms
+Loop time of 9.133 on 4 procs for 500 steps with 3168 atoms
 
-Pair  time (%) = 2.4525 (27.2543)
+Pair  time (%) = 2.4777 (27.1291)
-Neigh time (%) = 0.0542204 (0.602546)
+Neigh time (%) = 0.0536322 (0.587235)
-Comm  time (%) = 0.659509 (7.32906)
+Comm  time (%) = 0.756923 (8.28778)
-Outpt time (%) = 0.000407517 (0.00452869)
+Outpt time (%) = 0.00793254 (0.0868558)
-Other time (%) = 5.83192 (64.8095)
+Other time (%) = 5.83681 (63.909)
 
 Nlocal:    792 ave 944 max 640 min
 Histogram: 2 0 0 0 0 0 0 0 0 2
@@ -174,13 +174,13 @@ Step Temp E_pair E_mol TotEng Press
      800    10.245262   -5181.8268            0   -5085.1092   -707.19351 
      900    10.342331   -5183.9012            0   -5086.2673   -667.21622 
     1000    10.446039   -5184.9612            0   -5086.3482   -647.13367 
-Loop time of 28.4605 on 4 procs for 1000 steps with 3168 atoms
+Loop time of 28.0821 on 4 procs for 1000 steps with 3168 atoms
 
-Pair  time (%) = 5.05702 (17.7685)
+Pair  time (%) = 4.98532 (17.7526)
-Neigh time (%) = 0.12658 (0.444755)
+Neigh time (%) = 0.097468 (0.347082)
-Comm  time (%) = 1.66495 (5.85002)
+Comm  time (%) = 1.60774 (5.72515)
-Outpt time (%) = 0.0552746 (0.194215)
+Outpt time (%) = 0.0571377 (0.203466)
-Other time (%) = 21.5567 (75.7425)
+Other time (%) = 21.3345 (75.9717)
 
 Nlocal:    792 ave 944 max 640 min
 Histogram: 2 0 0 0 0 0 0 0 0 2

examples/USER/atc/molecule/harmonic_bonds.screen

@@ -13,7 +13,7 @@ pair_style      lj/cut 2.5
 pair_modify     table 0
 special_bonds   lj 1.0 1.0 1.0
 
-read_data    	harmonic_bonds.data
+read_data    	harmonic_bonds.init
 Scanning data file ...
   6 = max bonds/atom
 Reading data file ...
@@ -98,14 +98,14 @@ Step Temp TotEng E_vdwl E_bond Pxx Pyy Pzz Lz
      900    0.4864295    20.309827   -5.7089607    25.289491   0.18995702   -0.4389685   0.32204857    12.716563 
  ATC: computing bond matrix ...........done
     1000   0.43059305    20.104384   -5.8079042    25.266707 -0.0082532778   0.34329484   0.20699648    12.673678 
-Loop time of 2.39793 on 4 procs for 1000 steps with 2100 atoms
+Loop time of 2.50382 on 4 procs for 1000 steps with 2100 atoms
 
-Pair  time (%) = 1.16311 (48.5046)
+Pair  time (%) = 1.16768 (46.6359)
-Bond  time (%) = 0.109937 (4.58467)
+Bond  time (%) = 0.11119 (4.44082)
-Neigh time (%) = 0.31618 (13.1855)
+Neigh time (%) = 0.331808 (13.252)
-Comm  time (%) = 0.334303 (13.9413)
+Comm  time (%) = 0.389283 (15.5475)
-Outpt time (%) = 0.020691 (0.86287)
+Outpt time (%) = 0.0209447 (0.836509)
-Other time (%) = 0.453715 (18.9211)
+Other time (%) = 0.482918 (19.2872)
 
 Nlocal:    525 ave 530 max 523 min
 Histogram: 2 1 0 0 0 0 0 0 0 1

examples/USER/atc/molecule/in.harmonic_bonds

@@ -20,7 +20,7 @@ pair_style      lj/cut 2.5
 pair_modify     table 0
 special_bonds   lj 1.0 1.0 1.0
 
-read_data    	harmonic_bonds.data
+read_data    	harmonic_bonds.init
 
 #                  k      b1     b2   rc  U0
 bond_coeff      1 1434.3 -0.7589 0.00 1.5 67.2234

examples/USER/atc/molecule/quartic_bonds.screen

@@ -13,7 +13,7 @@ pair_style      lj/cut 2.5
 pair_modify     table 0
 special_bonds   lj 0.0 1.0 1.0
 
-read_data    	quartic_bonds.data
+read_data    	quartic_bonds.init
 Scanning data file ...
   6 = max bonds/atom
 Reading data file ...
@@ -91,14 +91,14 @@ Step Temp TotEng E_vdwl E_bond Pxx Pyy Pzz Lz
      300   0.60702877    -4.114999   -5.4634339   0.43832539  -0.05969492  -0.37357729    0.1227012    12.887908 
  ATC: computing bond matrix ..........done
      400   0.67773634   -4.0068285   -5.5021915   0.47924261    0.5562405   0.24275905    0.4181606    12.828709 
-Loop time of 21.8007 on 4 procs for 400 steps with 2100 atoms
+Loop time of 21.2416 on 4 procs for 400 steps with 2100 atoms
 
-Pair  time (%) = 0.500449 (2.29557)
+Pair  time (%) = 0.454152 (2.13804)
-Bond  time (%) = 0.0201066 (0.0922291)
+Bond  time (%) = 0.0197388 (0.0929254)
-Neigh time (%) = 0.11078 (0.508151)
+Neigh time (%) = 0.103282 (0.486228)
-Comm  time (%) = 0.334585 (1.53475)
+Comm  time (%) = 0.130415 (0.613964)
-Outpt time (%) = 0.00405079 (0.0185811)
+Outpt time (%) = 0.0123892 (0.0583252)
-Other time (%) = 20.8307 (95.5507)
+Other time (%) = 20.5216 (96.6105)
 
 Nlocal:    525 ave 528 max 522 min
 Histogram: 2 0 0 0 0 0 0 0 0 2

examples/USER/atc/molecule/water.screen

@@ -66,18 +66,18 @@ Step Temp E_pair E_mol TotEng Press
      800    899.87085    -671.8463    565.65986    208.80118      -105587 
      900    906.34218    -708.2316    826.83201    435.85323   -84326.936 
     1000    920.33455   -635.04397    592.63924    279.74592   -40120.926 
-Loop time of 67.1496 on 4 procs for 1000 steps with 2709 atoms
+Loop time of 68.499 on 4 procs for 1000 steps with 2709 atoms
 
-Pair  time (%) = 52.7003 (78.4819)
+Pair  time (%) = 54.2221 (79.1575)
-Bond  time (%) = 0.142409 (0.212077)
+Bond  time (%) = 0.160618 (0.234482)
-Kspce time (%) = 10.311 (15.3553)
+Kspce time (%) = 9.82363 (14.3413)
-Neigh time (%) = 1.5854 (2.36099)
+Neigh time (%) = 1.63287 (2.38378)
-Comm  time (%) = 0.648017 (0.965035)
+Comm  time (%) = 0.90873 (1.32663)
-Outpt time (%) = 0.014302 (0.0212986)
+Outpt time (%) = 0.0148201 (0.0216355)
-Other time (%) = 1.74815 (2.60337)
+Other time (%) = 1.73623 (2.53468)
 
-FFT time (% of Kspce) = 0.647065 (6.27547)
+FFT time (% of Kspce) = 2.05532 (20.9222)
-FFT Gflps 3d (1d only) = 1.56306 3.46456
+FFT Gflps 3d (1d only) = 0.492088 2.80368
 
 Nlocal:    677.25 ave 694 max 650 min
 Histogram: 1 0 0 0 0 1 0 0 1 1

examples/USER/atc/thermal/bar1d.screen

@@ -64,17 +64,17 @@ Setting up run ...
 Memory usage per processor = 51.6077 Mbytes
 Step CPU TotEng PotEng AtC[1] Temp AtC[2] 
      0       0   -2573.6428   -2710.8793    412.06718    39.965279           20 
-   100    0.72   -2537.6764   -2606.3542    412.06718           20           20 
+   100     0.7   -2537.6764   -2606.3542    412.06718           20           20 
    200     1.4   -2584.8754   -2653.5532    412.06718           20           20 
-   300     3.7   -2575.3126   -2643.9904    412.06718           20           20 
+   300     2.1   -2575.3126   -2643.9904    412.06718           20           20 
-   400     4.4   -2573.4199   -2642.0977    412.06718           20           20 
+   400     2.8   -2573.4199   -2642.0977    412.06718           20           20 
-Loop time of 4.3669 on 4 procs for 400 steps with 1440 atoms
+Loop time of 2.78741 on 4 procs for 400 steps with 1440 atoms
 
-Pair  time (%) = 1.44287 (33.0409)
+Pair  time (%) = 1.39204 (49.9404)
-Neigh time (%) = 0.576843 (13.2094)
+Neigh time (%) = 0.56545 (20.2859)
-Comm  time (%) = 1.09127 (24.9896)
+Comm  time (%) = 0.175334 (6.29021)
-Outpt time (%) = 0.00163555 (0.0374533)
+Outpt time (%) = 0.00167495 (0.0600899)
-Other time (%) = 1.25429 (28.7226)
+Other time (%) = 0.652907 (23.4234)
 
 Nlocal:    360 ave 360 max 360 min
 Histogram: 4 0 0 0 0 0 0 0 0 0
@@ -113,14 +113,14 @@ Setting up run ...
 Memory usage per processor = 58.8926 Mbytes
 Step CPU TotEng PotEng AtC[1] Temp AtC[2] 
    400       0   -2573.4199   -2642.0977    412.06718           20           20 
-   500     1.3   -2573.7738   -2643.7447    433.14294    20.376549    21.713472 
+   500    0.77   -2573.7738   -2643.7447    433.14294    20.376549    21.713472 
-Loop time of 1.28526 on 4 procs for 100 steps with 1440 atoms
+Loop time of 0.774979 on 4 procs for 100 steps with 1440 atoms
 
-Pair  time (%) = 0.409898 (31.8922)
+Pair  time (%) = 0.348038 (44.9093)
-Neigh time (%) = 0.178163 (13.862)
+Neigh time (%) = 0.142239 (18.3539)
-Comm  time (%) = 0.179711 (13.9825)
+Comm  time (%) = 0.0426333 (5.50122)
-Outpt time (%) = 0.000410318 (0.0319249)
+Outpt time (%) = 0.000411689 (0.0531226)
-Other time (%) = 0.517078 (40.2314)
+Other time (%) = 0.241658 (31.1825)
 
 Nlocal:    360 ave 360 max 360 min
 Histogram: 4 0 0 0 0 0 0 0 0 0
@@ -152,113 +152,113 @@ Setting up run ...
 Memory usage per processor = 58.8926 Mbytes
 Step CPU TotEng PotEng AtC[1] Temp AtC[2] 
      0       0   -2573.7738   -2643.7447    433.14294    20.376549    21.713472 
-   100    0.81    -2573.654   -2645.0562     436.6146    20.793359     21.86901 
+   100    0.79    -2573.654   -2645.0562     436.6146    20.793359     21.86901 
    200     1.6   -2574.0035    -2642.057    439.70235    19.818183    22.007349 
-   300     2.5   -2573.5186   -2646.5507    442.73301    21.268004    22.143129 
+   300     2.3   -2573.5186   -2646.5507    442.73301    21.268004    22.143129 
-   400     3.3   -2573.2662    -2641.032    445.39809    19.734394    22.262531 
+   400     3.1   -2573.2662    -2641.032    445.39809    19.734394    22.262531 
-   500     4.1   -2573.5673   -2644.7553    447.93109    20.730998    22.376015 
+   500     3.9   -2573.5673   -2644.7553    447.93109    20.730998    22.376015 
-   600     4.9   -2572.9368   -2641.5818    450.33706    19.990452    22.483808 
+   600     4.7   -2572.9368   -2641.5818    450.33706    19.990452    22.483808 
-   700     5.7   -2573.2457   -2642.9406    452.61859    20.296182    22.586025 
+   700     5.5   -2573.2457   -2642.9406    452.61859    20.296182    22.586025 
-   800     6.8    -2573.215   -2642.7311    454.75264    20.244128    22.681635 
+   800     6.3    -2573.215   -2642.7311    454.75264    20.244128    22.681635 
-   900     7.9   -2572.7227   -2643.5215    456.77865    20.617654    22.772405 
+   900       7   -2572.7227   -2643.5215    456.77865    20.617654    22.772405 
-  1000       9    -2572.411   -2644.5969    458.68289    21.021605    22.857719 
+  1000     7.8    -2572.411   -2644.5969    458.68289    21.021605    22.857719 
-  1100      10   -2571.4099     -2642.08    460.52888    20.580181    22.940424 
+  1100     9.4   -2571.4099     -2642.08    460.52888    20.580181    22.940424 
-  1200      11   -2570.5495   -2641.7296    462.26173    20.728698     23.01806 
+  1200      10   -2570.5495   -2641.7296    462.26173    20.728698     23.01806 
-  1300      12   -2570.2491   -2640.8115     463.9083    20.548784     23.09183 
+  1300      11   -2570.2491   -2640.8115     463.9083    20.548784     23.09183 
-  1400      12    -2570.159   -2641.2853    465.40156    20.713007    23.158731 
+  1400      13    -2570.159   -2641.2853    465.40156    20.713007    23.158731 
   1500      13   -2569.5061   -2642.2055    467.00405    21.171116    23.230527 
   1600      14   -2568.7522   -2639.5247    468.45299    20.609988    23.295442 
   1700      15   -2569.1809   -2642.0975    469.79048     21.23439    23.355365 
   1800      16   -2568.7484   -2643.2103    471.10946    21.684386    23.414458 
-  1900      18   -2568.2581   -2641.5017    472.49875    21.329637    23.476701 
+  1900      17   -2568.2581   -2641.5017    472.49875    21.329637    23.476701 
-  2000      19    -2568.192   -2641.4647     473.7794    21.338078    23.534077 
+  2000      18    -2568.192   -2641.4647     473.7794    21.338078    23.534077 
-  2100      20   -2568.0746   -2639.9335    474.99711    20.926347    23.588633 
+  2100      19   -2568.0746   -2639.9335    474.99711    20.926347    23.588633 
-  2200      21   -2567.2717   -2642.2868    476.13779    21.845489    23.639738 
+  2200      20   -2567.2717   -2642.2868    476.13779    21.845489    23.639738 
-  2300      22   -2566.7209   -2639.9022    477.31159    21.311461    23.692327 
+  2300      21   -2566.7209   -2639.9022    477.31159    21.311461    23.692327 
-  2400      23   -2566.6054   -2638.8118    478.44655    21.027558    23.743176 
+  2400      21   -2566.6054   -2638.8118    478.44655    21.027558    23.743176 
-  2500      24   -2565.7629   -2639.6423    479.55196    21.514764    23.792701 
+  2500      22   -2565.7629   -2639.6423    479.55196    21.514764    23.792701 
-  2600      25   -2565.9248   -2642.5794    480.54223    22.322945    23.837067 
+  2600      23   -2565.9248   -2642.5794    480.54223    22.322945    23.837067 
-  2700      26   -2564.9995   -2640.0503    481.61938    21.855895    23.885326 
+  2700      24   -2564.9995   -2640.0503    481.61938    21.855895    23.885326 
-  2800      26   -2565.2468    -2638.033    482.61597    21.196395    23.929975 
+  2800      25   -2565.2468    -2638.033    482.61597    21.196395    23.929975 
-  2900      27   -2565.0496   -2639.4905    483.63717    21.678286    23.975727 
+  2900      26   -2565.0496   -2639.4905    483.63717    21.678286    23.975727 
-  3000      28   -2565.1382   -2637.5132    484.58683    21.076652    24.018275 
+  3000      26   -2565.1382   -2637.5132    484.58683    21.076652    24.018275 
-  3100      29   -2564.4793   -2636.7861     485.5364    21.056785    24.060817 
+  3100      27   -2564.4793   -2636.7861     485.5364    21.056785    24.060817 
-  3200      30   -2564.1799   -2637.5024    486.53294    21.352561    24.105465 
+  3200      29   -2564.1799   -2637.5024    486.53294    21.352561    24.105465 
-  3300      31   -2564.4531   -2641.3463    487.42873    22.392434    24.145598 
+  3300      30   -2564.4531   -2641.3463    487.42873    22.392434    24.145598 
-  3400      31   -2564.2323   -2641.0072    488.30292    22.357973    24.184764 
+  3400      32   -2564.2323   -2641.0072    488.30292    22.357973    24.184764 
-  3500      32    -2563.378   -2635.3819    489.17087    20.968574     24.22365 
+  3500      33    -2563.378   -2635.3819    489.17087    20.968574     24.22365 
-  3600      33   -2563.5014   -2637.8324     490.1027    21.646291    24.265398 
+  3600      34   -2563.5014   -2637.8324     490.1027    21.646291    24.265398 
-  3700      34   -2563.4092   -2638.0479    490.92648    21.735889    24.302305 
+  3700      35   -2563.4092   -2638.0479    490.92648    21.735889    24.302305 
-  3800      35   -2563.0307   -2637.5397    491.76937    21.698123    24.340068 
+  3800      36   -2563.0307   -2637.5397    491.76937    21.698123    24.340068 
-  3900      36   -2562.1415   -2637.2704    492.65132    21.878653    24.379582 
+  3900      37   -2562.1415   -2637.2704    492.65132    21.878653    24.379582 
-  4000      36   -2561.9969   -2637.3928     493.4009    21.956415    24.413165 
+  4000      38   -2561.9969   -2637.3928     493.4009    21.956415    24.413165 
   4100      38   -2560.7688   -2636.0902    494.20978    21.934699    24.449405 
   4200      39   -2561.3033   -2638.2324    494.92948    22.402886    24.481649 
-  4300      41   -2560.9897   -2637.0909    495.72929    22.161791    24.517482 
+  4300      40   -2560.9897   -2637.0909    495.72929    22.161791    24.517482 
-  4400      42   -2561.1677   -2638.5004     496.4863    22.520422    24.551398 
+  4400      41   -2561.1677   -2638.5004     496.4863    22.520422    24.551398 
   4500      42   -2560.4797   -2637.3716    497.21153    22.392069     24.58389 
-  4600      43   -2560.5787   -2637.0577    497.94655    22.271795     24.61682 
+  4600      42   -2560.5787   -2637.0577    497.94655    22.271795     24.61682 
-  4700      44   -2560.9645   -2639.5115    498.65048    22.874032    24.648358 
+  4700      43   -2560.9645   -2639.5115    498.65048    22.874032    24.648358 
-  4800      45   -2560.4451   -2637.6681    499.40401    22.488483    24.682118 
+  4800      44   -2560.4451   -2637.6681    499.40401    22.488483    24.682118 
-  4900      46   -2559.5243   -2635.9383    500.10679    22.252874    24.713604 
+  4900      45   -2559.5243   -2635.9383    500.10679    22.252874    24.713604 
-  5000      47   -2559.4948   -2637.7238    500.83953    22.781444    24.746432 
+  5000      46   -2559.4948   -2637.7238    500.83953    22.781444    24.746432 
-  5100      48   -2559.6822    -2636.169    501.53339    22.274071    24.777518 
+  5100      47   -2559.6822    -2636.169    501.53339    22.274071    24.777518 
-  5200      48   -2559.6398   -2637.3169    502.26381    22.620718    24.810243 
+  5200      47   -2559.6398   -2637.3169    502.26381    22.620718    24.810243 
-  5300      49   -2558.6285   -2634.5293     502.8444    22.103424    24.836255 
+  5300      48   -2558.6285   -2634.5293     502.8444    22.103424    24.836255 
-  5400      50   -2558.6394   -2637.9487    503.59005    23.096025    24.869662 
+  5400      49   -2558.6394   -2637.9487    503.59005    23.096025    24.869662 
-  5500      51   -2558.1403    -2636.176    504.21716    22.725144    24.897757 
+  5500      50   -2558.1403    -2636.176    504.21716    22.725144    24.897757 
-  5600      52   -2558.0703   -2635.1367     504.9347    22.442865    24.929905 
+  5600      51   -2558.0703   -2635.1367     504.9347    22.442865    24.929905 
   5700      53   -2558.0656   -2636.7197    505.52087    22.905225    24.956167 
-  5800      53   -2557.3777   -2634.8266    506.20982    22.554253    24.987033 
+  5800      54   -2557.3777   -2634.8266    506.20982    22.554253    24.987033 
-  5900      54   -2557.2526   -2635.9743    506.86422    22.924918    25.016352 
+  5900      55   -2557.2526   -2635.9743    506.86422    22.924918    25.016352 
-  6000      55   -2557.3833   -2637.2291    507.48018     23.25228    25.043948 
+  6000      57   -2557.3833   -2637.2291    507.48018     23.25228    25.043948 
-  6100      56   -2556.0263   -2633.5407    508.11625    22.573338    25.072446 
+  6100      58   -2556.0263   -2633.5407    508.11625    22.573338    25.072446 
-  6200      58   -2555.7442   -2634.4379    508.74696    22.916758    25.100703 
+  6200      59   -2555.7442   -2634.4379    508.74696    22.916758    25.100703 
   6300      59    -2555.855   -2635.6232    509.35007    23.229653    25.127723 
   6400      60   -2555.9332   -2634.2034    509.90097    22.793416    25.152405 
   6500      61   -2555.6529   -2635.6085    510.47402    23.284242    25.178079 
   6600      62   -2554.8702   -2633.8042     511.0317    22.986719    25.203064 
   6700      63   -2555.4594   -2637.4199    511.60862    23.868095    25.228911 
   6800      64   -2555.1345   -2633.0307    512.18015    22.684507    25.254517 
-  6900      65   -2555.2031   -2635.8935    512.79344    23.498217    25.281994 
+  6900      64   -2555.2031   -2635.8935    512.79344    23.498217    25.281994 
   7000      65   -2554.4149    -2634.996    513.32816    23.466386    25.305951 
   7100      66   -2555.5655   -2636.9961    513.95657    23.713805    25.334105 
   7200      67   -2554.6219   -2632.7377      514.567    22.748451    25.361454 
   7300      68   -2553.7348   -2633.5176      515.135    23.233924    25.386901 
-  7400      69   -2553.6835   -2632.7483     515.7035    23.024829    25.412371 
+  7400      68   -2553.6835   -2632.7483     515.7035    23.024829    25.412371 
-  7500      70   -2554.1585   -2634.2224    516.25704    23.315779    25.437171 
+  7500      69   -2554.1585   -2634.2224    516.25704    23.315779    25.437171 
   7600      70   -2553.7146   -2636.4167    516.79495    24.084074    25.461271 
   7700      71   -2553.0976   -2633.1654    517.39991    23.316903    25.488375 
-  7800      72   -2553.7234   -2633.6408    517.98568    23.273102    25.514618 
+  7800      73   -2553.7234   -2633.6408    517.98568    23.273102    25.514618 
-  7900      73   -2553.1575   -2635.2362    518.49062    23.902519    25.537241 
+  7900      74   -2553.1575   -2635.2362    518.49062    23.902519    25.537241 
-  8000      74   -2553.0069   -2632.9282    519.06292    23.274267    25.562881 
+  8000      75   -2553.0069   -2632.9282    519.06292    23.274267    25.562881 
-  8100      74   -2552.2172   -2632.9349    519.57824    23.506176    25.585969 
+  8100      76   -2552.2172   -2632.9349    519.57824    23.506176    25.585969 
-  8200      75   -2552.6329    -2633.705    520.13682    23.609392    25.610994 
+  8200      77   -2552.6329    -2633.705    520.13682    23.609392    25.610994 
-  8300      76   -2553.0514   -2636.5364    520.66438    24.312051     25.63463 
+  8300      77   -2553.0514   -2636.5364    520.66438    24.312051     25.63463 
-  8400      77   -2551.9158   -2634.5593    521.15401    24.066989    25.656566 
+  8400      78   -2551.9158   -2634.5593    521.15401    24.066989    25.656566 
-  8500      78    -2551.162    -2632.582    521.69313    23.710703     25.68072 
+  8500      79    -2551.162    -2632.582    521.69313    23.710703     25.68072 
-  8600      78    -2551.323   -2631.8792    522.25824    23.459141    25.706039 
+  8600      80    -2551.323   -2631.8792    522.25824    23.459141    25.706039 
-  8700      79   -2551.3995   -2634.1924    522.75555    24.110486    25.728319 
+  8700      81   -2551.3995   -2634.1924    522.75555    24.110486    25.728319 
-  8800      82   -2551.5524   -2635.9593    523.28139    24.580545    25.751878 
+  8800      81   -2551.5524   -2635.9593    523.28139    24.580545    25.751878 
-  8900      82   -2550.9859   -2634.5116    523.74996      24.3239    25.772871 
+  8900      83   -2550.9859   -2634.5116    523.74996      24.3239    25.772871 
   9000      83   -2550.3986   -2630.9451    524.29066    23.456323    25.797095 
   9100      84   -2550.2258   -2632.4852    524.79409    23.955138     25.81965 
   9200      85   -2549.7276    -2633.251    525.32924    24.323252    25.843626 
   9300      86   -2549.2309   -2632.0111    525.82326      24.1068     25.86576 
   9400      87   -2549.1793   -2631.7908    526.23399    24.057681    25.884161 
   9500      88   -2549.3234   -2632.8586    526.74802    24.326659    25.907191 
-  9600      88   -2548.7761   -2630.2005    527.18774    23.711964    25.926891 
+  9600      89   -2548.7761   -2630.2005    527.18774    23.711964    25.926891 
-  9700      89   -2548.5531   -2631.9225    527.62451     24.27839    25.946459 
+  9700      90   -2548.5531   -2631.9225    527.62451     24.27839    25.946459 
-  9800      90   -2548.3632   -2632.4871    528.04194     24.49812    25.965161 
+  9800      92   -2548.3632   -2632.4871    528.04194     24.49812    25.965161 
-  9900      91   -2548.2216   -2631.2195    528.52701    24.170186    25.986893 
+  9900      92   -2548.2216   -2631.2195    528.52701    24.170186    25.986893 
- 10000      92   -2547.7787   -2631.2232    528.97935    24.300246    26.007159 
+ 10000      93   -2547.7787   -2631.2232    528.97935    24.300246    26.007159 
-Loop time of 91.8001 on 4 procs for 10000 steps with 1440 atoms
+Loop time of 93.2645 on 4 procs for 10000 steps with 1440 atoms
 
-Pair  time (%) = 36.4028 (39.6544)
+Pair  time (%) = 36.4073 (39.0367)
-Neigh time (%) = 15.2663 (16.6299)
+Neigh time (%) = 15.1901 (16.2872)
-Comm  time (%) = 10.2915 (11.2108)
+Comm  time (%) = 11.3509 (12.1706)
-Outpt time (%) = 0.331995 (0.36165)
+Outpt time (%) = 0.102398 (0.109793)
-Other time (%) = 29.5075 (32.1432)
+Other time (%) = 30.2137 (32.3958)
 
 Nlocal:    360 ave 360 max 360 min
 Histogram: 4 0 0 0 0 0 0 0 0 0

examples/USER/atc/thermal/bar1d_all_atoms.screen

@@ -21,17 +21,17 @@ Setting up run ...
 Memory usage per processor = 20.8162 Mbytes
 Step CPU TotEng PotEng AtC[1] Temp AtC[2] 
      0       0   -3635.4921   -3841.4065    206.03359    39.976852           20 
-   100     1.2   -3585.2592    -3688.276    206.03359           20           20 
+   100    0.91   -3585.2592    -3688.276    206.03359           20           20 
-   200     2.4   -3649.8412    -3752.858    206.03359           20           20 
+   200     1.8   -3649.8412    -3752.858    206.03359           20           20 
-   300     3.8   -3638.7879   -3741.8047    206.03359           20           20 
+   300     2.7   -3638.7879   -3741.8047    206.03359           20           20 
-   400     5.1    -3641.387   -3744.4038    206.03359           20           20 
+   400     3.6    -3641.387   -3744.4038    206.03359           20           20 
-Loop time of 5.06833 on 4 procs for 400 steps with 2016 atoms
+Loop time of 3.62247 on 4 procs for 400 steps with 2016 atoms
 
-Pair  time (%) = 2.22144 (43.8298)
+Pair  time (%) = 2.03831 (56.2684)
-Neigh time (%) = 0.925406 (18.2586)
+Neigh time (%) = 0.829148 (22.889)
-Comm  time (%) = 1.15768 (22.8414)
+Comm  time (%) = 0.408801 (11.2852)
-Outpt time (%) = 0.00127393 (0.0251351)
+Outpt time (%) = 0.00122124 (0.0337129)
-Other time (%) = 0.762533 (15.0451)
+Other time (%) = 0.344991 (9.52363)
 
 Nlocal:    504 ave 504 max 504 min
 Histogram: 4 0 0 0 0 0 0 0 0 0
@@ -55,38 +55,38 @@ Setting up run ...
 Memory usage per processor = 23.0538 Mbytes
 Step CPU TotEng PotEng AtC[1] Temp AtC[2] 
      0       0    -3641.387   -3744.4038    206.03359           20           20 
-   200     2.2   -3641.4558   -3741.6259    200.24916    19.447339    19.248846 
+   200     1.9   -3641.4558   -3741.6259    200.24916    19.447339    19.248846 
-   400     4.2   -3641.3526   -3743.9363     205.0775    19.915921    19.699533 
+   400     3.9   -3641.3526   -3743.9363     205.0775    19.915921    19.699533 
-   600     6.2    -3641.375   -3743.2251     203.6111    19.773486    19.612208 
+   600     5.8    -3641.375   -3743.2251     203.6111    19.773486    19.612208 
-   800     8.9   -3641.3598   -3745.7684    208.72769    20.270195    20.147681 
+   800     8.7   -3641.3598   -3745.7684    208.72769    20.270195    20.147681 
-  1000      12   -3641.3633   -3744.4804    206.14469     20.01948    20.000916 
+  1000      11   -3641.3633   -3744.4804    206.14469     20.01948    20.000916 
-  1200      14   -3641.3461    -3745.088    207.39643    20.140774    20.048989 
+  1200      13   -3641.3461    -3745.088    207.39643    20.140774    20.048989 
-  1400      16   -3641.3142   -3744.8632    207.01063    20.103323    20.101701 
+  1400      15   -3641.3142   -3744.8632    207.01063    20.103323    20.101701 
-  1600      18   -3641.3156   -3742.7705    202.82111     19.69678    19.661121 
+  1600      17   -3641.3156   -3742.7705    202.82111     19.69678    19.661121 
-  1800      20    -3641.316   -3743.0731      203.426    19.755441    19.722221 
+  1800      19    -3641.316   -3743.0731      203.426    19.755441    19.722221 
-  2000      22   -3641.3398   -3742.3792    201.99012    19.616091    19.597215 
+  2000      21   -3641.3398   -3742.3792    201.99012    19.616091    19.597215 
   2200      24   -3641.3731   -3743.0677    203.30107    19.743306    19.727173 
   2400      26   -3641.2828   -3745.8996    209.14521    20.310613    20.319088 
-  2600      28   -3641.3634   -3743.8039    204.79274    19.888105    19.949094 
+  2600      29   -3641.3634   -3743.8039    204.79274    19.888105    19.949094 
-  2800      30   -3641.3441   -3741.4297    200.08277    19.430931    19.239953 
+  2800      32   -3641.3441   -3741.4297    200.08277    19.430931    19.239953 
-  3000      33   -3641.3148   -3742.6599      202.602    19.675455    19.709217 
+  3000      34   -3641.3148   -3742.6599      202.602    19.675455    19.709217 
   3200      36   -3641.2859   -3742.6672     202.6744     19.68247    19.589857 
   3400      38   -3641.3698   -3743.1191    203.41009    19.753928     19.61843 
   3600      40   -3641.2872   -3742.8149    202.96721    19.710905    19.636161 
   3800      42   -3641.3532   -3741.7567    200.71871    19.492661    19.553996 
   4000      44   -3641.3678   -3740.8478    198.87111    19.313344     19.20547 
   4200      46   -3641.3412   -3743.3077    203.84569     19.79609    19.758581 
-  4400      48   -3641.2985    -3743.926    205.16703    19.924421    19.682565 
+  4400      47   -3641.2985    -3743.926    205.16703    19.924421    19.682565 
-  4600      50   -3641.3583   -3741.5377    200.27113    19.449139    19.459934 
+  4600      49   -3641.3583   -3741.5377    200.27113    19.449139    19.459934 
-  4800      52   -3641.3204    -3742.091    201.45376    19.563917    19.472208 
+  4800      53   -3641.3204    -3742.091    201.45376    19.563917    19.472208 
-  5000      54   -3641.3593   -3745.2374    207.66855    20.167216    20.028789 
+  5000      56   -3641.3593   -3745.2374    207.66855    20.167216    20.028789 
-Loop time of 54.2311 on 4 procs for 5000 steps with 2016 atoms
+Loop time of 56.0279 on 4 procs for 5000 steps with 2016 atoms
 
-Pair  time (%) = 25.687 (47.3658)
+Pair  time (%) = 26.1422 (46.6593)
-Neigh time (%) = 10.8144 (19.9413)
+Neigh time (%) = 10.8974 (19.45)
-Comm  time (%) = 7.67067 (14.1444)
+Comm  time (%) = 8.28325 (14.7842)
-Outpt time (%) = 0.0512393 (0.0944833)
+Outpt time (%) = 0.0208561 (0.0372245)
-Other time (%) = 10.0078 (18.4541)
+Other time (%) = 10.6841 (19.0693)
 
 Nlocal:    504 ave 504 max 504 min
 Histogram: 4 0 0 0 0 0 0 0 0 0

examples/USER/atc/thermal/bar1d_combined.screen

@@ -20,53 +20,53 @@ Setting up run ...
 Memory usage per processor = 50.9732 Mbytes
 Step CPU TotEng PotEng AtC[1] Temp AtC[2] 
      0       0   -2573.6428   -2710.8793    343.38932    35.524692           20 
-    10    0.14   -2626.7498   -2695.4276    343.38932    17.777778           20 
+    10   0.078   -2626.7498   -2695.4276    343.38932    17.777778           20 
-    20    0.21   -2600.7022     -2669.38    343.38932    17.777778           20 
+    20    0.15   -2600.7022     -2669.38    343.38932    17.777778           20 
-    30    0.29   -2570.0142   -2638.6921    343.38932    17.777778           20 
+    30    0.22   -2570.0142   -2638.6921    343.38932    17.777778           20 
-    40    0.42   -2548.1494   -2616.8273    343.38932    17.777778           20 
+    40    0.29   -2548.1494   -2616.8273    343.38932    17.777778           20 
-    50    0.49   -2541.6409   -2610.3188    343.38932    17.777778           20 
+    50    0.36   -2541.6409   -2610.3188    343.38932    17.777778           20 
-    60    0.62   -2539.3355   -2608.0134    343.38932    17.777778           20 
+    60    0.43   -2539.3355   -2608.0134    343.38932    17.777778           20 
-    70    0.74   -2534.3684   -2603.0463    343.38932    17.777778           20 
+    70     0.5   -2534.3684   -2603.0463    343.38932    17.777778           20 
-    80    0.81   -2530.2415   -2598.9194    343.38932    17.777778           20 
+    80    0.57   -2530.2415   -2598.9194    343.38932    17.777778           20 
-    90    0.88   -2531.3411    -2600.019    343.38932    17.777778           20 
+    90    0.64   -2531.3411    -2600.019    343.38932    17.777778           20 
-   100    0.96   -2537.6764   -2606.3542    343.38932    17.777778           20 
+   100    0.71   -2537.6764   -2606.3542    343.38932    17.777778           20 
-   110       1    -2546.506   -2615.1838    343.38932    17.777778           20 
+   110    0.78    -2546.506   -2615.1838    343.38932    17.777778           20 
-   120     1.1   -2555.0937   -2623.7716    343.38932    17.777778           20 
+   120    0.85   -2555.0937   -2623.7716    343.38932    17.777778           20 
-   130     1.2   -2562.4178   -2631.0957    343.38932    17.777778           20 
+   130    0.92   -2562.4178   -2631.0957    343.38932    17.777778           20 
-   140     1.3   -2568.7827   -2637.4606    343.38932    17.777778           20 
+   140    0.99   -2568.7827   -2637.4606    343.38932    17.777778           20 
-   150     1.4   -2574.6292    -2643.307    343.38932    17.777778           20 
+   150     1.1   -2574.6292    -2643.307    343.38932    17.777778           20 
-   160     1.5   -2579.7542    -2648.432    343.38932    17.777778           20 
+   160     1.1   -2579.7542    -2648.432    343.38932    17.777778           20 
-   170     1.6   -2583.6629   -2652.3408    343.38932    17.777778           20 
+   170     1.2   -2583.6629   -2652.3408    343.38932    17.777778           20 
-   180     1.7   -2585.9113   -2654.5892    343.38932    17.777778           20 
+   180     1.3   -2585.9113   -2654.5892    343.38932    17.777778           20 
-   190     1.7   -2586.1786   -2654.8565    343.38932    17.777778           20 
+   190     1.3   -2586.1786   -2654.8565    343.38932    17.777778           20 
-   200     1.8   -2584.8754   -2653.5532    343.38932    17.777778           20 
+   200     1.4   -2584.8754   -2653.5532    343.38932    17.777778           20 
-   210     1.9   -2582.8956   -2651.5734    343.38932    17.777778           20 
+   210     1.5   -2582.8956   -2651.5734    343.38932    17.777778           20 
-   220       2   -2580.6882    -2649.366    343.38932    17.777778           20 
+   220     1.6   -2580.6882    -2649.366    343.38932    17.777778           20 
-   230       2     -2578.24   -2646.9179    343.38932    17.777778           20 
+   230     1.6     -2578.24   -2646.9179    343.38932    17.777778           20 
-   240     2.1   -2575.9058   -2644.5836    343.38932    17.777778           20 
+   240     1.7   -2575.9058   -2644.5836    343.38932    17.777778           20 
-   250     2.2   -2574.2875   -2642.9654    343.38932    17.777778           20 
+   250     1.8   -2574.2875   -2642.9654    343.38932    17.777778           20 
-   260     2.3   -2573.8273   -2642.5052    343.38932    17.777778           20 
+   260     1.8   -2573.8273   -2642.5052    343.38932    17.777778           20 
-   270     2.4   -2574.3017   -2642.9796    343.38932    17.777778           20 
+   270     1.9   -2574.3017   -2642.9796    343.38932    17.777778           20 
-   280     2.4   -2574.7059   -2643.3838    343.38932    17.777778           20 
+   280       2   -2574.7059   -2643.3838    343.38932    17.777778           20 
-   290     2.5   -2574.7745   -2643.4524    343.38932    17.777778           20 
+   290     2.1   -2574.7745   -2643.4524    343.38932    17.777778           20 
-   300     2.6   -2575.3126   -2643.9904    343.38932    17.777778           20 
+   300     2.1   -2575.3126   -2643.9904    343.38932    17.777778           20 
-   310     2.6   -2576.5002    -2645.178    343.38932    17.777778           20 
+   310     2.2   -2576.5002    -2645.178    343.38932    17.777778           20 
-   320     2.7   -2577.7411    -2646.419    343.38932    17.777778           20 
+   320     2.3   -2577.7411    -2646.419    343.38932    17.777778           20 
-   330     2.8   -2578.2283   -2646.9061    343.38932    17.777778           20 
+   330     2.3   -2578.2283   -2646.9061    343.38932    17.777778           20 
-   340     2.9   -2577.7485   -2646.4263    343.38932    17.777778           20 
+   340     2.4   -2577.7485   -2646.4263    343.38932    17.777778           20 
-   350     2.9   -2576.9631   -2645.6409    343.38932    17.777778           20 
+   350     2.5   -2576.9631   -2645.6409    343.38932    17.777778           20 
-   360       3   -2576.0309   -2644.7088    343.38932    17.777778           20 
+   360     2.6   -2576.0309   -2644.7088    343.38932    17.777778           20 
-   370     3.1   -2574.9309   -2643.6088    343.38932    17.777778           20 
+   370     2.6   -2574.9309   -2643.6088    343.38932    17.777778           20 
-   380     3.2   -2573.7943   -2642.4721    343.38932    17.777778           20 
+   380     2.7   -2573.7943   -2642.4721    343.38932    17.777778           20 
-   390     3.2   -2573.0353   -2641.7132    343.38932    17.777778           20 
+   390     2.8   -2573.0353   -2641.7132    343.38932    17.777778           20 
-   400     3.3   -2573.4199   -2642.0977    343.38932    17.777778           20 
+   400     2.8   -2573.4199   -2642.0977    343.38932    17.777778           20 
-Loop time of 3.32146 on 4 procs for 400 steps with 1440 atoms
+Loop time of 2.83785 on 4 procs for 400 steps with 1440 atoms
 
-Pair  time (%) = 1.46537 (44.1183)
+Pair  time (%) = 1.40355 (49.4581)
-Neigh time (%) = 0.591919 (17.8211)
+Neigh time (%) = 0.570036 (20.0869)
-Comm  time (%) = 0.470118 (14.154)
+Comm  time (%) = 0.19054 (6.71422)
-Outpt time (%) = 0.0156549 (0.471325)
+Outpt time (%) = 0.0150895 (0.531721)
-Other time (%) = 0.778395 (23.4353)
+Other time (%) = 0.65864 (23.2091)
 
 Nlocal:    360 ave 360 max 360 min
 Histogram: 4 0 0 0 0 0 0 0 0 0
@@ -92,63 +92,63 @@ Setting up run ...
 Memory usage per processor = 63.9688 Mbytes
 Step CPU TotEng PotEng AtC[1] Temp AtC[2] 
      0       0   -2573.4199   -2642.0977    343.38932    17.777778           20 
-   100    0.99   -2574.1221   -2644.1227    366.86215    18.120179    22.151933 
+   100    0.88   -2574.1221   -2644.1227    366.86215    18.120179    22.151933 
-   200       2    -2574.368   -2645.6588    372.76111    18.454143    22.464272 
+   200     1.7    -2574.368   -2645.6588    372.76111    18.454143    22.464272 
-   300     2.8   -2574.5571   -2642.1914    368.54473    17.507654    22.241023 
+   300     2.5   -2574.5571   -2642.1914    368.54473    17.507654    22.241023 
-   400     3.6   -2573.8831   -2646.3956    381.21405     18.77039     22.91184 
+   400     3.3   -2573.8831   -2646.3956    381.21405     18.77039     22.91184 
-   500     4.5   -2574.1212   -2641.3392     373.2869    17.399874    22.492112 
+   500     4.1   -2574.1212   -2641.3392     373.2869    17.399874    22.492112 
-   600     5.3   -2575.6292   -2645.7049    381.45457    18.139627    22.924575 
+   600       5   -2575.6292   -2645.7049    381.45457    18.139627    22.924575 
-   700     7.6   -2574.5398    -2642.276    379.21993    17.534018    22.806254 
+   700     5.8   -2574.5398    -2642.276    379.21993    17.534018    22.806254 
-   800     8.4   -2575.7147   -2644.4983     383.4578    17.805128    23.030642 
+   800     6.7   -2575.7147   -2644.4983     383.4578    17.805128    23.030642 
-   900     9.2   -2575.9679    -2644.264    384.40144    17.678956    23.080605 
+   900     7.5   -2575.9679    -2644.264    384.40144    17.678956    23.080605 
-  1000      10   -2574.7257     -2644.11    388.41299    17.960637    23.293009 
+  1000     9.5   -2574.7257     -2644.11    388.41299    17.960637    23.293009 
-  1100      11   -2574.3951   -2645.4009    393.54083    18.380392    23.564519 
+  1100      10   -2574.3951   -2645.4009    393.54083    18.380392    23.564519 
-  1200      12   -2573.4022   -2643.2837     393.1983    18.089328    23.546383 
+  1200      11   -2573.4022   -2643.2837     393.1983    18.089328    23.546383 
   1300      13   -2573.1301   -2643.3336    395.59223    18.172701    23.673137 
   1400      14   -2573.6807   -2643.1251    395.65516    17.976194    23.676469 
   1500      15    -2573.941   -2642.7411    396.10118    17.809426    23.700085 
-  1600      16   -2572.2731   -2643.4215    402.46406    18.417286    24.036987 
+  1600      15   -2572.2731   -2643.4215    402.46406    18.417286    24.036987 
-  1700      18    -2571.634   -2640.8286    400.21007    17.911532    23.917643 
+  1700      16    -2571.634   -2640.8286    400.21007    17.911532    23.917643 
-  1800      18     -2574.22   -2645.1741    405.32422    18.367004    24.188427 
+  1800      17     -2574.22   -2645.1741    405.32422    18.367004    24.188427 
-  1900      19   -2572.1014   -2643.7409    408.29043    18.544436    24.345483 
+  1900      18   -2572.1014   -2643.7409    408.29043    18.544436    24.345483 
-  2000      20   -2572.7805   -2643.7309    408.51237    18.366044    24.357234 
+  2000      19   -2572.7805   -2643.7309    408.51237    18.366044    24.357234 
-  2100      21   -2574.4982   -2645.4058    409.91869    18.354974    24.431696 
+  2100      20   -2574.4982   -2645.4058    409.91869    18.354974    24.431696 
-  2200      22   -2573.6994   -2643.2148    408.43574    17.994584    24.353177 
+  2200      21   -2573.6994   -2643.2148    408.43574    17.994584    24.353177 
-  2300      23   -2572.9286   -2645.0323    414.83736    18.664591     24.69213 
+  2300      21   -2572.9286   -2645.0323    414.83736    18.664591     24.69213 
-  2400      24   -2572.8631   -2643.1356    412.49463    18.190579    24.568087 
+  2400      22   -2572.8631   -2643.1356    412.49463    18.190579    24.568087 
-  2500      25   -2573.1978    -2641.401     409.7314    17.654899    24.421779 
+  2500      23   -2573.1978    -2641.401     409.7314    17.654899    24.421779 
-  2600      25   -2572.5709   -2642.9318    415.39198    18.213443    24.721496 
+  2600      24   -2572.5709   -2642.9318    415.39198    18.213443    24.721496 
-  2700      26   -2573.8846   -2646.8168    421.79985    18.879037    25.060781 
+  2700      25   -2573.8846   -2646.8168    421.79985    18.879037    25.060781 
-  2800      28   -2572.2696   -2643.6382    419.83482     18.47431    24.956737 
+  2800      26   -2572.2696   -2643.6382    419.83482     18.47431    24.956737 
-  2900      29   -2572.3981   -2641.2173     415.8328    17.814358    24.744837 
+  2900      27   -2572.3981   -2641.2173     415.8328    17.814358    24.744837 
-  3000      31   -2572.0099   -2643.1283    421.40094    18.409529     25.03966 
+  3000      29   -2572.0099   -2643.1283    421.40094    18.409529     25.03966 
-  3100      31   -2573.6747   -2642.5137    417.77509    17.819488    24.847677 
+  3100      30   -2573.6747   -2642.5137    417.77509    17.819488    24.847677 
-  3200      32   -2572.3897   -2640.7218    417.75014    17.688295    24.846356 
+  3200      31   -2572.3897   -2640.7218    417.75014    17.688295    24.846356 
-  3300      33   -2572.4622   -2641.0094    419.22189     17.74395    24.924283 
+  3300      32   -2572.4622   -2641.0094    419.22189     17.74395    24.924283 
-  3400      34    -2574.397   -2645.7327    425.93117    18.465771    25.279527 
+  3400      33    -2574.397   -2645.7327    425.93117    18.465771    25.279527 
-  3500      35   -2574.1636   -2645.5142    427.08548    18.469627    25.340645 
+  3500      34   -2574.1636   -2645.5142    427.08548    18.469627    25.340645 
-  3600      36   -2573.5119   -2643.5124     425.4481    18.120142    25.253949 
+  3600      35   -2573.5119   -2643.5124     425.4481    18.120142    25.253949 
-  3700      37   -2574.6195   -2641.8713    420.88263    17.408634    25.012216 
+  3700      35   -2574.6195   -2641.8713    420.88263    17.408634    25.012216 
-  3800      37   -2573.6828   -2642.8075    425.44497    17.893448    25.253783 
+  3800      36   -2573.6828   -2642.8075    425.44497    17.893448    25.253783 
-  3900      38   -2575.0132   -2644.4186    426.83652    17.966112    25.327463 
+  3900      37   -2575.0132   -2644.4186    426.83652    17.966112    25.327463 
-  4000      39    -2574.095   -2642.3458    425.44626    17.667234    25.253852 
+  4000      38    -2574.095   -2642.3458    425.44626    17.667234    25.253852 
-  4100      40   -2573.8305   -2644.7007    431.68177    18.345287     25.58401 
+  4100      39   -2573.8305   -2644.7007    431.68177    18.345287     25.58401 
-  4200      41   -2571.5672   -2641.8797    431.58249    18.200917    25.578753 
+  4200      40   -2571.5672   -2641.8797    431.58249    18.200917    25.578753 
-  4300      42   -2572.9189   -2643.2307    432.52704     18.20073    25.628766 
+  4300      40   -2572.9189   -2643.2307    432.52704     18.20073    25.628766 
-  4400      42   -2571.8961   -2644.0122    437.07886    18.667804    25.869776 
+  4400      41   -2571.8961   -2644.0122    437.07886    18.667804    25.869776 
-  4500      43   -2572.4669   -2641.0876    430.98608    17.762985    25.547174 
+  4500      42   -2572.4669   -2641.0876    430.98608    17.762985    25.547174 
-  4600      44   -2572.9128   -2643.1457    434.95838    18.180311      25.7575 
+  4600      43   -2572.9128   -2643.1457    434.95838    18.180311      25.7575 
-  4700      45   -2572.7779   -2644.3091    438.24406    18.516384    25.931471 
+  4700      44   -2572.7779   -2644.3091    438.24406    18.516384    25.931471 
-  4800      46   -2570.0191   -2640.9336    437.72427    18.356762    25.903949 
+  4800      45   -2570.0191   -2640.9336    437.72427    18.356762    25.903949 
-  4900      47   -2570.9577   -2643.6775    442.01839    18.824052    26.131315 
+  4900      45   -2570.9577   -2643.6775    442.01839    18.824052    26.131315 
-  5000      49   -2570.5553   -2642.7117    441.50654    18.678228    26.104213 
+  5000      46   -2570.5553   -2642.7117    441.50654    18.678228    26.104213 
-Loop time of 48.7128 on 4 procs for 5000 steps with 1440 atoms
+Loop time of 46.2914 on 4 procs for 5000 steps with 1440 atoms
 
-Pair  time (%) = 18.1427 (37.2443)
+Pair  time (%) = 17.7471 (38.3378)
-Neigh time (%) = 7.72091 (15.8499)
+Neigh time (%) = 7.43795 (16.0677)
-Comm  time (%) = 5.3681 (11.0199)
+Comm  time (%) = 3.98099 (8.59985)
-Outpt time (%) = 0.0359464 (0.0737925)
+Outpt time (%) = 0.0336209 (0.0726288)
-Other time (%) = 17.4451 (35.8121)
+Other time (%) = 17.0917 (36.9221)
 
 Nlocal:    360 ave 360 max 360 min
 Histogram: 4 0 0 0 0 0 0 0 0 0

examples/USER/atc/thermal/bar1d_flux.screen

@@ -20,53 +20,53 @@ Setting up run ...
 Memory usage per processor = 50.9732 Mbytes
 Step CPU TotEng PotEng AtC[1] Temp AtC[2] 
      0       0   -2573.6428   -2710.8793    412.06718    39.965279           20 
-    10    0.39   -2626.7498   -2695.4276    412.06718           20           20 
+    10   0.078   -2626.7498   -2695.4276    412.06718           20           20 
-    20    0.56   -2600.7022     -2669.38    412.06718           20           20 
+    20    0.15   -2600.7022     -2669.38    412.06718           20           20 
-    30    0.63   -2570.0142   -2638.6921    412.06718           20           20 
+    30    0.22   -2570.0142   -2638.6921    412.06718           20           20 
-    40     0.7   -2548.1494   -2616.8273    412.06718           20           20 
+    40     0.3   -2548.1494   -2616.8273    412.06718           20           20 
-    50    0.78   -2541.6409   -2610.3188    412.06718           20           20 
+    50    0.37   -2541.6409   -2610.3188    412.06718           20           20 
-    60    0.85   -2539.3355   -2608.0134    412.06718           20           20 
+    60    0.44   -2539.3355   -2608.0134    412.06718           20           20 
-    70    0.92   -2534.3684   -2603.0463    412.06718           20           20 
+    70    0.51   -2534.3684   -2603.0463    412.06718           20           20 
-    80       1   -2530.2415   -2598.9194    412.06718           20           20 
+    80    0.58   -2530.2415   -2598.9194    412.06718           20           20 
-    90     1.1   -2531.3411    -2600.019    412.06718           20           20 
+    90    0.66   -2531.3411    -2600.019    412.06718           20           20 
-   100     1.1   -2537.6764   -2606.3542    412.06718           20           20 
+   100    0.73   -2537.6764   -2606.3542    412.06718           20           20 
-   110     1.2    -2546.506   -2615.1838    412.06718           20           20 
+   110     0.8    -2546.506   -2615.1838    412.06718           20           20 
-   120     1.3   -2555.0937   -2623.7716    412.06718           20           20 
+   120    0.87   -2555.0937   -2623.7716    412.06718           20           20 
-   130     1.4   -2562.4178   -2631.0957    412.06718           20           20 
+   130    0.95   -2562.4178   -2631.0957    412.06718           20           20 
-   140     1.4   -2568.7827   -2637.4606    412.06718           20           20 
+   140       1   -2568.7827   -2637.4606    412.06718           20           20 
-   150     1.5   -2574.6292    -2643.307    412.06718           20           20 
+   150     1.1   -2574.6292    -2643.307    412.06718           20           20 
-   160     1.6   -2579.7542    -2648.432    412.06718           20           20 
+   160     1.2   -2579.7542    -2648.432    412.06718           20           20 
-   170     1.7   -2583.6629   -2652.3408    412.06718           20           20 
+   170     1.2   -2583.6629   -2652.3408    412.06718           20           20 
-   180     1.7   -2585.9113   -2654.5892    412.06718           20           20 
+   180     1.3   -2585.9113   -2654.5892    412.06718           20           20 
-   190     1.8   -2586.1786   -2654.8565    412.06718           20           20 
+   190     1.4   -2586.1786   -2654.8565    412.06718           20           20 
-   200     1.9   -2584.8754   -2653.5532    412.06718           20           20 
+   200     1.5   -2584.8754   -2653.5532    412.06718           20           20 
-   210       2   -2582.8956   -2651.5734    412.06718           20           20 
+   210     1.5   -2582.8956   -2651.5734    412.06718           20           20 
-   220     2.1   -2580.6882    -2649.366    412.06718           20           20 
+   220     1.6   -2580.6882    -2649.366    412.06718           20           20 
-   230     2.1     -2578.24   -2646.9179    412.06718           20           20 
+   230     1.7     -2578.24   -2646.9179    412.06718           20           20 
-   240     2.2   -2575.9058   -2644.5836    412.06718           20           20 
+   240     1.7   -2575.9058   -2644.5836    412.06718           20           20 
-   250     2.3   -2574.2875   -2642.9654    412.06718           20           20 
+   250     1.8   -2574.2875   -2642.9654    412.06718           20           20 
-   260     2.4   -2573.8273   -2642.5052    412.06718           20           20 
+   260     1.9   -2573.8273   -2642.5052    412.06718           20           20 
-   270     2.9   -2574.3017   -2642.9796    412.06718           20           20 
+   270       2   -2574.3017   -2642.9796    412.06718           20           20 
-   280     3.2   -2574.7059   -2643.3838    412.06718           20           20 
+   280       2   -2574.7059   -2643.3838    412.06718           20           20 
-   290     3.3   -2574.7745   -2643.4524    412.06718           20           20 
+   290     2.1   -2574.7745   -2643.4524    412.06718           20           20 
-   300     3.4   -2575.3126   -2643.9904    412.06718           20           20 
+   300     2.2   -2575.3126   -2643.9904    412.06718           20           20 
-   310     3.5   -2576.5002    -2645.178    412.06718           20           20 
+   310     2.3   -2576.5002    -2645.178    412.06718           20           20 
-   320     3.6   -2577.7411    -2646.419    412.06718           20           20 
+   320     2.4   -2577.7411    -2646.419    412.06718           20           20 
-   330     3.6   -2578.2283   -2646.9061    412.06718           20           20 
+   330     2.4   -2578.2283   -2646.9061    412.06718           20           20 
-   340     3.7   -2577.7485   -2646.4263    412.06718           20           20 
+   340     2.5   -2577.7485   -2646.4263    412.06718           20           20 
-   350     3.8   -2576.9631   -2645.6409    412.06718           20           20 
+   350     2.6   -2576.9631   -2645.6409    412.06718           20           20 
-   360     3.9   -2576.0309   -2644.7088    412.06718           20           20 
+   360     2.6   -2576.0309   -2644.7088    412.06718           20           20 
-   370     3.9   -2574.9309   -2643.6088    412.06718           20           20 
+   370     2.7   -2574.9309   -2643.6088    412.06718           20           20 
-   380       4   -2573.7943   -2642.4721    412.06718           20           20 
+   380     2.8   -2573.7943   -2642.4721    412.06718           20           20 
-   390     4.1   -2573.0353   -2641.7132    412.06718           20           20 
+   390     2.9   -2573.0353   -2641.7132    412.06718           20           20 
-   400     4.2   -2573.4199   -2642.0977    412.06718           20           20 
+   400     2.9   -2573.4199   -2642.0977    412.06718           20           20 
-Loop time of 4.1567 on 4 procs for 400 steps with 1440 atoms
+Loop time of 2.93441 on 4 procs for 400 steps with 1440 atoms
 
-Pair  time (%) = 1.51993 (36.5657)
+Pair  time (%) = 1.3853 (47.2089)
-Neigh time (%) = 0.622776 (14.9825)
+Neigh time (%) = 0.573146 (19.5319)
-Comm  time (%) = 0.838943 (20.1829)
+Comm  time (%) = 0.223141 (7.60431)
-Outpt time (%) = 0.0159447 (0.383589)
+Outpt time (%) = 0.0156444 (0.533136)
-Other time (%) = 1.15911 (27.8854)
+Other time (%) = 0.737174 (25.1217)
 
 Nlocal:    360 ave 360 max 360 min
 Histogram: 4 0 0 0 0 0 0 0 0 0
@@ -89,23 +89,23 @@ Setting up run ...
 Memory usage per processor = 55.72 Mbytes
 Step CPU TotEng PotEng AtC[1] Temp AtC[2] 
    400       0   -2573.4199   -2642.0977    412.06718           20           20 
-   410    0.14   -2573.3989   -2643.8456    433.15262    20.515086    21.713906 
+   410   0.085   -2573.3989   -2643.8456    433.15262    20.515086    21.713906 
-   420     0.3   -2573.4227   -2646.1086    438.04239    21.167211    21.932978 
+   420    0.16   -2573.4227   -2646.1086    438.04239    21.167211    21.932978 
-   430    0.38   -2573.4509   -2647.2056    440.59304    21.478451    22.047254 
+   430    0.24   -2573.4509   -2647.2056    440.59304    21.478451    22.047254 
-   440    0.47   -2573.4593   -2646.2699    439.10407    21.203492    21.980544 
+   440    0.32   -2573.4593   -2646.2699    439.10407    21.203492    21.980544 
-   450    0.55    -2573.477   -2644.3183    435.54519    20.630023    21.821098 
+   450     0.4    -2573.477   -2644.3183    435.54519    20.630023    21.821098 
-   460    0.63    -2573.492   -2643.0074    433.25785    20.243891     21.71862 
+   460    0.48    -2573.492   -2643.0074    433.25785    20.243891     21.71862 
-   470    0.71   -2573.4972   -2642.6209    432.83341     20.12985    21.699605 
+   470    0.56   -2573.4972   -2642.6209    432.83341     20.12985    21.699605 
-   480     0.8   -2573.5082   -2642.5684    433.06695    20.111322    21.710068 
+   480    0.64   -2573.5082   -2642.5684    433.06695    20.111322    21.710068 
-   490    0.88   -2573.5206   -2642.9262    434.12535    20.211932    21.757486 
+   490    0.72   -2573.5206   -2642.9262    434.12535    20.211932    21.757486 
-   500    0.96   -2573.5404   -2643.6737    435.95443     20.42383    21.839434 
+   500     0.8   -2573.5404   -2643.6737    435.95443     20.42383    21.839434 
-Loop time of 0.959478 on 4 procs for 100 steps with 1440 atoms
+Loop time of 0.796059 on 4 procs for 100 steps with 1440 atoms
 
-Pair  time (%) = 0.361798 (37.7078)
+Pair  time (%) = 0.345583 (43.4118)
-Neigh time (%) = 0.154118 (16.0626)
+Neigh time (%) = 0.143622 (18.0416)
-Comm  time (%) = 0.134391 (14.0067)
+Comm  time (%) = 0.0467576 (5.87363)
-Outpt time (%) = 0.00400424 (0.417335)
+Outpt time (%) = 0.00389647 (0.489471)
-Other time (%) = 0.305167 (31.8055)
+Other time (%) = 0.2562 (32.1835)
 
 Nlocal:    360 ave 360 max 360 min
 Histogram: 4 0 0 0 0 0 0 0 0 0
@@ -129,113 +129,113 @@ Setting up run ...
 Memory usage per processor = 55.72 Mbytes
 Step CPU TotEng PotEng AtC[1] Temp AtC[2] 
      0       0   -2573.5404   -2643.6737    435.95443     20.42383    21.839434 
-   100    0.82   -2573.5201   -2644.6896    441.36654    20.725607    22.081908 
+   100    0.79   -2573.5201   -2644.6896    441.36654    20.725607    22.081908 
    200     1.6   -2573.6986   -2641.8416    438.49489    19.844232    21.953252 
-   300     2.6   -2573.8026   -2646.5126     450.6649    21.174221    22.498496 
+   300     2.4   -2573.8026   -2646.5126     450.6649    21.174221    22.498496 
-   400     3.6   -2574.0076   -2641.6212    443.12147    19.690084    22.160533 
+   400     3.2   -2574.0076   -2641.6212    443.12147    19.690084    22.160533 
-   500     4.6   -2573.8428   -2644.4381    451.49978    20.558381      22.5359 
+   500     3.9   -2573.8428   -2644.4381    451.49978    20.558381      22.5359 
-   600     5.8   -2573.9961   -2641.9998    448.70746    19.803677    22.410798 
+   600     4.7   -2573.9961   -2641.9998    448.70746    19.803677    22.410798 
-   700     6.9   -2573.8774   -2643.3051    453.67192    20.218357    22.633217 
+   700     5.5   -2573.8774   -2643.3051    453.67192    20.218357    22.633217 
-   800       8   -2573.7077   -2642.9004    455.12598    20.149918    22.698362 
+   800     6.3   -2573.7077   -2642.9004    455.12598    20.149918    22.698362 
-   900       9    -2573.659   -2643.8164    458.91706    20.430858    22.868211 
+   900     8.3    -2573.659   -2643.8164    458.91706    20.430858    22.868211 
-  1000      10   -2573.6515   -2645.0297    463.27029    20.786373    23.063246 
+  1000     9.3   -2573.6515   -2645.0297    463.27029    20.786373    23.063246 
-  1100      11    -2573.739   -2643.1888    461.37312    20.224789    22.978248 
+  1100      10    -2573.739   -2643.1888    461.37312    20.224789    22.978248 
-  1200      12   -2573.8829   -2643.4916    463.51413    20.271065     23.07417 
+  1200      11   -2573.8829   -2643.4916    463.51413    20.271065     23.07417 
-  1300      13   -2573.6889   -2642.1642    462.75357    19.941028    23.040095 
+  1300      12   -2573.6889   -2642.1642    462.75357    19.941028    23.040095 
-  1400      15   -2573.6138   -2643.3131    466.83853    20.297442    23.223111 
+  1400      13   -2573.6138   -2643.3131    466.83853    20.297442    23.223111 
-  1500      16   -2573.6377    -2644.037    469.86295    20.501291    23.358612 
+  1500      14   -2573.6377    -2644.037    469.86295    20.501291    23.358612 
-  1600      17   -2573.7132   -2642.1741    467.56259    19.936825     23.25555 
+  1600      14   -2573.7132   -2642.1741    467.56259    19.936825     23.25555 
-  1700      18   -2573.6318   -2644.3408    473.44986    20.591494    23.519313 
+  1700      15   -2573.6318   -2644.3408    473.44986    20.591494    23.519313 
-  1800      19   -2573.5331   -2645.0402     476.4419    20.823916    23.653363 
+  1800      16   -2573.5331   -2645.0402     476.4419    20.823916    23.653363 
-  1900      20   -2573.4381   -2643.6765    475.25076    20.454439    23.599998 
+  1900      17   -2573.4381   -2643.6765    475.25076    20.454439    23.599998 
-  2000      21   -2573.2109   -2643.7709    477.03683    20.548116    23.680017 
+  2000      18   -2573.2109   -2643.7709    477.03683    20.548116    23.680017 
-  2100      22   -2572.7952   -2641.9155    475.13352    20.128847    23.594745 
+  2100      18   -2572.7952   -2641.9155    475.13352    20.128847    23.594745 
-  2200      23   -2572.3464   -2644.6346    482.39664    21.051379    23.920149 
+  2200      19   -2572.3464   -2644.6346    482.39664    21.051379    23.920149 
-  2300      23   -2572.1743   -2643.3235    481.25163    20.719688     23.86885 
+  2300      20   -2572.1743   -2643.3235    481.25163    20.719688     23.86885 
-  2400      24    -2572.003    -2641.285    478.59356    20.175918    23.749762 
+  2400      21    -2572.003    -2641.285    478.59356    20.175918    23.749762 
-  2500      25   -2571.9544   -2642.3789    482.04175    20.508634    23.904249 
+  2500      22   -2571.9544   -2642.3789    482.04175    20.508634    23.904249 
-  2600      26   -2571.5378   -2645.5591    490.12091    21.556075    24.266214 
+  2600      22   -2571.5378   -2645.5591    490.12091    21.556075    24.266214 
-  2700      26    -2571.194   -2643.2392    487.04142    20.980609    24.128245 
+  2700      23    -2571.194   -2643.2392    487.04142    20.980609    24.128245 
-  2800      28   -2570.7174   -2640.0345    482.27121    20.186156     23.91453 
+  2800      24   -2570.7174   -2640.0345    482.27121    20.186156     23.91453 
-  2900      29   -2570.1078   -2642.3194    488.64361    21.029079    24.200027 
+  2900      25   -2570.1078   -2642.3194    488.64361    21.029079    24.200027 
-  3000      30    -2569.629   -2639.2966    484.19967    20.288221    24.000929 
+  3000      26    -2569.629   -2639.2966    484.19967    20.288221    24.000929 
-  3100      31   -2569.2046    -2639.152    485.43842    20.369711    24.056428 
+  3100      28   -2569.2046    -2639.152    485.43842    20.369711    24.056428 
-  3200      32   -2568.7882   -2639.9226    488.49663    20.715389    24.193442 
+  3200      29   -2568.7882   -2639.9226    488.49663    20.715389    24.193442 
-  3300      33   -2568.3921   -2642.7345    495.61975    21.649606    24.512574 
+  3300      31   -2568.3921   -2642.7345    495.61975    21.649606    24.512574 
-  3400      33    -2567.891   -2642.4061    496.56031    21.699906    24.554713 
+  3400      32    -2567.891   -2642.4061    496.56031    21.699906    24.554713 
-  3500      36    -2567.427   -2639.0374    491.37897    20.853974    24.322578 
+  3500      32    -2567.427   -2639.0374    491.37897    20.853974    24.322578 
-  3600      37   -2566.8768   -2638.0079    490.88541    20.714401    24.300465 
+  3600      33   -2566.8768   -2638.0079    490.88541    20.714401    24.300465 
-  3700      37   -2566.2734   -2639.3392    495.18518    21.277842    24.493104 
+  3700      34   -2566.2734   -2639.3392    495.18518    21.277842    24.493104 
-  3800      39   -2565.7852   -2641.3533    500.73283    22.006534    24.741652 
+  3800      35   -2565.7852   -2641.3533    500.73283    22.006534    24.741652 
-  3900      40   -2565.7265   -2638.1821    495.43581    21.100134    24.504333 
+  3900      35   -2565.7265   -2638.1821    495.43581    21.100134    24.504333 
-  4000      40   -2565.6983   -2639.4683    499.03414    21.482923    24.665547 
+  4000      36   -2565.6983   -2639.4683    499.03414    21.482923    24.665547 
-  4100      41   -2565.7639   -2639.2719    499.53281    21.406617    24.687888 
+  4100      37   -2565.7639   -2639.2719    499.53281    21.406617    24.687888 
-  4200      42    -2565.625   -2640.6103    503.37081    21.836828    24.859839 
+  4200      38    -2565.625   -2640.6103    503.37081    21.836828    24.859839 
-  4300      43   -2565.4337   -2638.9291    501.16899     21.40294    24.761193 
+  4300      39   -2565.4337   -2638.9291    501.16899     21.40294    24.761193 
-  4400      44   -2565.2841   -2638.0978    500.53725    21.204407    24.732889 
+  4400      40   -2565.2841   -2638.0978    500.53725    21.204407    24.732889 
-  4500      44   -2564.9077   -2638.3346    502.30975    21.382989    24.812301 
+  4500      41   -2564.9077   -2638.3346    502.30975    21.382989    24.812301 
-  4600      45   -2564.6232   -2642.1774    511.25728     22.58494    25.213171 
+  4600      42   -2564.6232   -2642.1774    511.25728     22.58494    25.213171 
-  4700      46   -2564.1627    -2641.874    512.04261    22.630698    25.248355 
+  4700      43   -2564.1627    -2641.874    512.04261    22.630698    25.248355 
-  4800      47   -2563.7451   -2638.6352    506.82273    21.809095    25.014493 
+  4800      44   -2563.7451   -2638.6352    506.82273    21.809095    25.014493 
-  4900      48   -2563.1698   -2638.5762    508.19932    21.959455    25.076167 
+  4900      45   -2563.1698   -2638.5762    508.19932    21.959455    25.076167 
-  5000      48   -2562.7311   -2638.9256    510.23315    22.188955    25.167288 
+  5000      46   -2562.7311   -2638.9256    510.23315    22.188955    25.167288 
-  5100      49   -2562.1789   -2637.2983    508.42366    21.875875    25.086218 
+  5100      47   -2562.1789   -2637.2983    508.42366    21.875875    25.086218 
-  5200      50   -2561.8603   -2638.4362    511.81985    22.300012    25.238375 
+  5200      47   -2561.8603   -2638.4362    511.81985    22.300012    25.238375 
-  5300      51   -2561.4518   -2638.6128    513.46746    22.470413    25.312192 
+  5300      48   -2561.4518   -2638.6128    513.46746    22.470413    25.312192 
-  5400      52   -2561.0887   -2636.5462    510.54177    21.974325    25.181115 
+  5400      49   -2561.0887   -2636.5462    510.54177    21.974325    25.181115 
-  5500      53   -2560.7913    -2637.674    513.91855    22.389358    25.332402 
+  5500      50   -2560.7913    -2637.674    513.91855    22.389358    25.332402 
-  5600      53   -2560.4293   -2635.6344    511.01724    21.900824    25.202416 
+  5600      52   -2560.4293   -2635.6344    511.01724    21.900824    25.202416 
-  5700      54    -2559.956    -2638.664    518.41982    22.920936    25.534069 
+  5700      53    -2559.956    -2638.664    518.41982    22.920936    25.534069 
-  5800      55   -2559.5294   -2636.8718     516.0703    22.523257    25.428805 
+  5800      54   -2559.5294   -2636.8718     516.0703    22.523257    25.428805 
-  5900      56   -2559.2184   -2637.7882    518.98207    22.880675    25.559259 
+  5900      55   -2559.2184   -2637.7882    518.98207    22.880675    25.559259 
-  6000      57   -2558.7839    -2637.881    520.33211    23.034231    25.619744 
+  6000      56   -2558.7839    -2637.881    520.33211    23.034231    25.619744 
-  6100      57   -2558.2076   -2636.2274    518.42834    22.720496     25.53445 
+  6100      56   -2558.2076   -2636.2274    518.42834    22.720496     25.53445 
-  6200      60   -2557.7055   -2635.5853    518.46629    22.679729    25.536151 
+  6200      57   -2557.7055   -2635.5853    518.46629    22.679729    25.536151 
-  6300      61    -2557.275   -2635.3449    519.15358    22.735109    25.566943 
+  6300      58    -2557.275   -2635.3449    519.15358    22.735109    25.566943 
-  6400      62   -2556.9861   -2634.0119    517.55898    22.431055    25.495501 
+  6400      59   -2556.9861   -2634.0119    517.55898    22.431055    25.495501 
-  6500      63   -2556.6947   -2636.4319    523.44577    23.220628    25.759242 
+  6500      60   -2556.6947   -2636.4319    523.44577    23.220628    25.759242 
-  6600      63   -2556.3261   -2633.5874    518.88303    22.499641    25.554822 
+  6600      60   -2556.3261   -2633.5874    518.88303    22.499641    25.554822 
-  6700      64   -2556.0983   -2634.3646    521.38252    22.792298    25.666804 
+  6700      61   -2556.0983   -2634.3646    521.38252    22.792298    25.666804 
-  6800      65   -2555.7606   -2632.5328    518.78459    22.357197    25.550411 
+  6800      62   -2555.7606   -2632.5328    518.78459    22.357197    25.550411 
-  6900      66   -2555.2965   -2634.6317    524.15767    23.103559    25.791137 
+  6900      63   -2555.2965   -2634.6317    524.15767    23.103559    25.791137 
-  7000      67   -2554.8934    -2637.194    530.43216    23.967159    26.072249 
+  7000      64   -2554.8934    -2637.194    530.43216    23.967159    26.072249 
-  7100      68   -2554.5446     -2635.57    528.22644    23.595759    25.973427 
+  7100      64   -2554.5446     -2635.57    528.22644    23.595759    25.973427 
-  7200      68   -2554.0567   -2631.7969     521.8733    22.639092    25.688792 
+  7200      65   -2554.0567   -2631.7969     521.8733    22.639092    25.688792 
-  7300      69    -2553.516   -2636.3304    532.21316    24.116751    26.152042 
+  7300      66    -2553.516   -2636.3304    532.21316    24.116751    26.152042 
-  7400      70   -2553.2132   -2631.2954    523.12951    22.738664    25.745074 
+  7400      67   -2553.2132   -2631.2954    523.12951    22.738664    25.745074 
-  7500      71    -2552.826   -2635.2341    532.13047    23.998434    26.148337 
+  7500      68    -2552.826   -2635.2341    532.13047    23.998434    26.148337 
-  7600      72   -2552.5036   -2632.0088    526.65649    23.153076     25.90309 
+  7600      68   -2552.5036   -2632.0088    526.65649    23.153076     25.90309 
-  7700      72    -2552.022   -2632.2323    528.25595    23.358404     25.97475 
+  7700      69    -2552.022   -2632.2323    528.25595    23.358404     25.97475 
-  7800      73     -2551.57   -2633.2608    531.44638    23.789544    26.117688 
+  7800      71     -2551.57   -2633.2608    531.44638    23.789544    26.117688 
-  7900      74    -2551.255   -2632.3043    530.48366    23.602743    26.074556 
+  7900      72    -2551.255   -2632.3043    530.48366    23.602743    26.074556 
-  8000      75   -2550.8499   -2632.0816    531.11588    23.655854    26.102881 
+  8000      74   -2550.8499   -2632.0816    531.11588    23.655854    26.102881 
-  8100      76   -2550.5837   -2631.3645    530.61796    23.524571    26.080573 
+  8100      74   -2550.5837   -2631.3645    530.61796    23.524571    26.080573 
-  8200      76   -2550.5492   -2631.2585    531.09172    23.503718    26.101798 
+  8200      75   -2550.5492   -2631.2585    531.09172    23.503718    26.101798 
-  8300      77    -2550.571   -2631.4011    532.00391    23.538904    26.142667 
+  8300      76    -2550.571   -2631.4011    532.00391    23.538904    26.142667 
-  8400      78   -2550.5563   -2634.2103    538.29195    24.361265    26.424385 
+  8400      77   -2550.5563   -2634.2103    538.29195    24.361265    26.424385 
-  8500      80   -2550.3181   -2631.2702    533.28023    23.574444    26.199849 
+  8500      78   -2550.3181   -2631.2702    533.28023    23.574444    26.199849 
-  8600      81   -2549.8887   -2632.7932    537.36071    24.143017    26.382663 
+  8600      78   -2549.8887   -2632.7932    537.36071    24.143017    26.382663 
-  8700      82   -2549.4418    -2631.583    536.05745    23.920729    26.324274 
+  8700      80   -2549.4418    -2631.583    536.05745    23.920729    26.324274 
-  8800      83   -2549.0389   -2633.5074    540.85459    24.598449    26.539197 
+  8800      81   -2549.0389   -2633.5074    540.85459    24.598449    26.539197 
-  8900      84    -2548.632    -2630.007     534.9072     23.69757     26.27274 
+  8900      82    -2548.632    -2630.007     534.9072     23.69757     26.27274 
-  9000      84   -2548.5009   -2631.2347    538.06423    24.093293    26.414182 
+  9000      83   -2548.5009   -2631.2347    538.06423    24.093293    26.414182 
-  9100      85   -2548.1807   -2629.7776    536.11497    23.762211    26.326851 
+  9100      84   -2548.1807   -2629.7776    536.11497    23.762211    26.326851 
-  9200      86    -2548.013   -2628.7314    534.75002    23.506386    26.265699 
+  9200      85    -2548.013   -2628.7314    534.75002    23.506386    26.265699 
-  9300      87   -2547.7615   -2630.5208    539.22355    24.100708    26.466123 
+  9300      85   -2547.7615   -2630.5208    539.22355    24.100708    26.466123 
-  9400      88   -2547.3193   -2629.0508     537.3089    23.801401    26.380342 
+  9400      86   -2547.3193   -2629.0508     537.3089    23.801401    26.380342 
-  9500      89   -2546.9048   -2632.3171    544.87205    24.873305    26.719188 
+  9500      87   -2546.9048   -2632.3171    544.87205    24.873305    26.719188 
-  9600      90   -2546.4783   -2631.3151    543.83909    24.705735    26.672909 
+  9600      88   -2546.4783   -2631.3151    543.83909    24.705735    26.672909 
-  9700      91   -2546.0177   -2631.6459    545.58652    24.936195    26.751198 
+  9700      90   -2546.0177   -2631.6459    545.58652    24.936195    26.751198 
-  9800      92   -2545.5995   -2630.0939    543.46879    24.606005    26.656319 
+  9800      91   -2545.5995   -2630.0939    543.46879    24.606005    26.656319 
-  9900      94   -2545.3065   -2628.1317    540.38322    24.119904    26.518079 
+  9900      92   -2545.3065   -2628.1317    540.38322    24.119904    26.518079 
- 10000      94   -2545.0477   -2631.2427    547.46396    25.101238    26.835312 
+ 10000      93   -2545.0477   -2631.2427    547.46396    25.101238    26.835312 
-Loop time of 94.3615 on 4 procs for 10000 steps with 1440 atoms
+Loop time of 93.2357 on 4 procs for 10000 steps with 1440 atoms
 
-Pair  time (%) = 35.9225 (38.069)
+Pair  time (%) = 35.7152 (38.3064)
-Neigh time (%) = 15.185 (16.0924)
+Neigh time (%) = 15.0368 (16.1277)
-Comm  time (%) = 10.9149 (11.5672)
+Comm  time (%) = 10.2548 (10.9988)
-Outpt time (%) = 0.135885 (0.144004)
+Outpt time (%) = 0.10903 (0.11694)
-Other time (%) = 32.2032 (34.1275)
+Other time (%) = 32.1199 (34.4502)
 
 Nlocal:    360 ave 360 max 360 min
 Histogram: 4 0 0 0 0 0 0 0 0 0

examples/USER/atc/thermal/bar1d_frac_step.screen

@@ -20,17 +20,17 @@ Setting up run ...
 Memory usage per processor = 19.8816 Mbytes
 Step CPU TotEng PotEng AtC[1] Temp AtC[2] 
      0       0   -2573.6428   -2710.8793    154.52519    39.965279           24 
-   100     1.2   -2518.1866   -2595.4493    154.52519    22.500023           24 
+   100    0.64   -2518.1866   -2595.4493    154.52519    22.500023           24 
-   200     2.7   -2568.5847   -2645.8474    154.52519    22.500023           24 
+   200     1.3   -2568.5847   -2645.8474    154.52519    22.500023           24 
-   300     3.6   -2559.7999   -2637.0626    154.52519    22.500023           24 
+   300     1.9   -2559.7999   -2637.0626    154.52519    22.500023           24 
-   400     4.4   -2558.3822   -2635.6449    154.52519    22.500023           24 
+   400     2.5   -2558.3822   -2635.6449    154.52519    22.500023           24 
-Loop time of 4.43588 on 4 procs for 400 steps with 1440 atoms
+Loop time of 2.54687 on 4 procs for 400 steps with 1440 atoms
 
-Pair  time (%) = 1.62212 (36.5683)
+Pair  time (%) = 1.44878 (56.8846)
-Neigh time (%) = 0.677991 (15.2843)
+Neigh time (%) = 0.56928 (22.3522)
-Comm  time (%) = 1.55124 (34.9704)
+Comm  time (%) = 0.2899 (11.3826)
-Outpt time (%) = 0.000792623 (0.0178684)
+Outpt time (%) = 0.00078243 (0.0307213)
-Other time (%) = 0.583728 (13.1593)
+Other time (%) = 0.238129 (9.34988)
 
 Nlocal:    360 ave 360 max 360 min
 Histogram: 4 0 0 0 0 0 0 0 0 0
@@ -54,113 +54,113 @@ Setting up run ...
 Memory usage per processor = 26.532 Mbytes
 Step CPU TotEng PotEng AtC[1] Temp AtC[2] 
      0       0   -2558.3822   -2635.6449    154.52519    22.500023           24 
-   100    0.66   -2552.5043   -2632.8749    156.62853    23.405103     24.24501 
+   100    0.68   -2552.5043   -2632.8749    156.62853    23.405103     24.24501 
-   200     1.3   -2549.8719   -2634.1326    158.91067    24.537953    24.510846 
+   200     1.4   -2549.8719   -2634.1326    158.91067    24.537953    24.510846 
    300       2    -2545.083   -2628.7145    161.33532    24.354702    24.793283 
-   400     2.6   -2542.0333   -2630.2815    165.63086    25.699172    25.293653 
+   400     2.7   -2542.0333   -2630.2815    165.63086    25.699172    25.293653 
-   500     3.3   -2539.6855   -2626.4322    168.67671    25.261904    25.648452 
+   500     3.4   -2539.6855   -2626.4322    168.67671    25.261904    25.648452 
-   600     3.9    -2537.684   -2628.9976    171.74862    26.591857    26.006286 
+   600     4.1    -2537.684   -2628.9976    171.74862    26.591857    26.006286 
-   700     4.5   -2534.3129   -2623.8423    174.55244    26.072259    26.332891 
+   700     4.8   -2534.3129   -2623.8423    174.55244    26.072259    26.332891 
-   800     5.2   -2533.4405   -2621.8368    176.45846    25.742306    26.554915 
+   800     5.4   -2533.4405   -2621.8368    176.45846    25.742306    26.554915 
-   900     5.8   -2534.1228   -2623.6956    178.22609    26.084904    26.760819 
+   900     6.1   -2534.1228   -2623.6956    178.22609    26.084904    26.760819 
-  1000     6.5   -2531.8714   -2622.5054    179.14012    26.393948    26.867291 
+  1000     6.8   -2531.8714   -2622.5054    179.14012    26.393948    26.867291 
-  1100     7.1   -2532.8133   -2624.0546    180.82964     26.57081    27.064097 
+  1100     7.4   -2532.8133   -2624.0546    180.82964     26.57081    27.064097 
-  1200     7.8   -2529.4099   -2622.3883    182.33958    27.076676    27.239983 
+  1200     8.1   -2529.4099   -2622.3883    182.33958    27.076676    27.239983 
-  1300     8.4   -2530.8526    -2622.632    183.69362    26.727531     27.39771 
+  1300     9.8   -2530.8526    -2622.632    183.69362    26.727531     27.39771 
-  1400     9.1    -2524.224    -2618.001    185.22706    27.309211    27.576333 
+  1400      10    -2524.224    -2618.001    185.22706    27.309211    27.576333 
-  1500     9.7   -2528.5455   -2625.7848    186.81972    28.317519    27.761855 
+  1500      11   -2528.5455   -2625.7848    186.81972    28.317519    27.761855 
-  1600      10    -2525.517   -2623.0676    188.31399    28.408145    27.935918 
+  1600      12    -2525.517   -2623.0676    188.31399    28.408145    27.935918 
-  1700      11   -2525.1661   -2618.5626    188.27434    27.198421    27.931299 
+  1700      13   -2525.1661   -2618.5626    188.27434    27.198421    27.931299 
-  1800      12   -2524.8789   -2622.1289    189.17398    28.320604    28.036093 
+  1800      14   -2524.8789   -2622.1289    189.17398    28.320604    28.036093 
-  1900      12   -2521.3182   -2616.9976    189.99006    27.863221    28.131155 
+  1900      15   -2521.3182   -2616.9976    189.99006    27.863221    28.131155 
-  2000      13   -2524.9482   -2622.0399    191.26094    28.274519    28.279195 
+  2000      15   -2524.9482   -2622.0399    191.26094    28.274519    28.279195 
-  2100      14   -2519.3593    -2615.432     192.0516    27.977779    28.371295 
+  2100      16   -2519.3593    -2615.432     192.0516    27.977779    28.371295 
-  2200      16   -2520.8632   -2618.5921    192.79971    28.460108     28.45844 
+  2200      17   -2520.8632   -2618.5921    192.79971    28.460108     28.45844 
-  2300      19   -2517.3073   -2615.3736    193.39264     28.55832    28.527508 
+  2300      17   -2517.3073   -2615.3736    193.39264     28.55832    28.527508 
-  2400      19   -2520.0587   -2618.6888    194.56198    28.722533     28.66372 
+  2400      18   -2520.0587   -2618.6888    194.56198    28.722533     28.66372 
-  2500      20   -2523.7628   -2620.4444    193.95494    28.155125    28.593008 
+  2500      19   -2523.7628   -2620.4444    193.95494    28.155125    28.593008 
-  2600      20   -2520.3049   -2616.8463     193.8447    28.114265    28.580167 
+  2600      19   -2520.3049   -2616.8463     193.8447    28.114265    28.580167 
-  2700      21   -2518.6173     -2617.33    194.44248    28.746593    28.649799 
+  2700      20   -2518.6173     -2617.33    194.44248    28.746593    28.649799 
-  2800      22   -2519.9088   -2619.7533    195.22023    29.076198    28.740396 
+  2800      21   -2519.9088   -2619.7533    195.22023    29.076198    28.740396 
   2900      22   -2518.2877   -2617.8408    195.71077    28.991324    28.797537 
-  3000      23   -2519.7894   -2619.1288    196.33228    28.929071    28.869935 
+  3000      22   -2519.7894   -2619.1288    196.33228    28.929071    28.869935 
-  3100      24   -2517.6906   -2618.7609    196.62015    29.433147    28.903467 
+  3100      23   -2517.6906   -2618.7609    196.62015    29.433147    28.903467 
-  3200      25   -2520.7444   -2617.9402    196.13681    28.304817    28.847164 
+  3200      24   -2520.7444   -2617.9402    196.13681    28.304817    28.847164 
-  3300      26   -2519.6307   -2615.5967    196.07965    27.946722    28.840507 
+  3300      24   -2519.6307   -2615.5967    196.07965    27.946722    28.840507 
-  3400      28   -2518.1719   -2616.9329    196.66214     28.76065    28.908359 
+  3400      25   -2518.1719   -2616.9329    196.66214     28.76065    28.908359 
-  3500      29   -2518.6985   -2616.6925    196.59502    28.537311     28.90054 
+  3500      26   -2518.6985   -2616.6925    196.59502    28.537311     28.90054 
-  3600      30   -2519.0042   -2618.7537    197.35088    29.048524    28.988587 
+  3600      26   -2519.0042   -2618.7537    197.35088    29.048524    28.988587 
-  3700      32   -2518.3943   -2616.1502    196.85544    28.467961    28.930875 
+  3700      27   -2518.3943   -2616.1502    196.85544    28.467961    28.930875 
-  3800      33   -2514.9161   -2613.9237    197.35119    28.832463    28.988623 
+  3800      29   -2514.9161   -2613.9237    197.35119    28.832463    28.988623 
-  3900      34   -2518.3393   -2617.5157    197.36535    28.881624    28.990272 
+  3900      30   -2518.3393   -2617.5157    197.36535    28.881624    28.990272 
-  4000      36   -2519.4322   -2618.5633    196.14318    28.868422    28.847906 
+  4000      30   -2519.4322   -2618.5633    196.14318    28.868422    28.847906 
-  4100      37    -2519.058   -2616.3128    196.64923    28.322019    28.906854 
+  4100      32    -2519.058   -2616.3128    196.64923    28.322019    28.906854 
-  4200      38   -2518.7765   -2621.3015    197.08878    29.856777    28.958056 
+  4200      33   -2518.7765   -2621.3015    197.08878    29.856777    28.958056 
-  4300      39   -2518.2567   -2618.9544    197.14618    29.324669    28.964742 
+  4300      34   -2518.2567   -2618.9544    197.14618    29.324669    28.964742 
-  4400      39   -2514.8229   -2610.4412    198.37372    27.845463    29.107733 
+  4400      35   -2514.8229   -2610.4412    198.37372    27.845463    29.107733 
-  4500      40   -2518.6999   -2621.3277    199.20162    29.886727    29.204172 
+  4500      36   -2518.6999   -2621.3277    199.20162    29.886727    29.204172 
-  4600      41   -2517.9045   -2615.9276     198.4982    28.545758    29.122233 
+  4600      36   -2517.9045   -2615.9276     198.4982    28.545758    29.122233 
-  4700      41   -2516.7228   -2615.8136    198.68483    28.856684    29.143974 
+  4700      37   -2516.7228   -2615.8136    198.68483    28.856684    29.143974 
-  4800      42   -2520.2107    -2619.749     198.0603    28.986989    29.071224 
+  4800      38   -2520.2107    -2619.749     198.0603    28.986989    29.071224 
-  4900      43   -2517.4831   -2618.4664     198.0633    29.407828    29.071574 
+  4900      39   -2517.4831   -2618.4664     198.0633    29.407828    29.071574 
-  5000      43   -2518.3202   -2618.3372    198.00689    29.126411    29.065003 
+  5000      39   -2518.3202   -2618.3372    198.00689    29.126411    29.065003 
-  5100      44   -2517.7374   -2615.8784    198.14951    28.580106    29.081616 
+  5100      40   -2517.7374   -2615.8784    198.14951    28.580106    29.081616 
-  5200      45   -2519.2208   -2617.7451    197.42033    28.691739    28.996677 
+  5200      41   -2519.2208   -2617.7451    197.42033    28.691739    28.996677 
-  5300      45   -2517.6707   -2617.7618    197.94662    29.147992    29.057983 
+  5300      41   -2517.6707   -2617.7618    197.94662    29.147992    29.057983 
-  5400      46   -2516.8563   -2616.1453    196.81438    28.914436    28.926093 
+  5400      42   -2516.8563   -2616.1453    196.81438    28.914436    28.926093 
-  5500      47   -2518.1049   -2615.5854    196.97376    28.387729    28.944658 
+  5500      43   -2518.1049   -2615.5854    196.97376    28.387729    28.944658 
-  5600      47   -2519.4547   -2617.9107    196.82232     28.67181    28.927017 
+  5600      43   -2519.4547   -2617.9107    196.82232     28.67181    28.927017 
-  5700      48   -2515.4908   -2614.9193    198.10022    28.955028    29.075874 
+  5700      44   -2515.4908   -2614.9193    198.10022    28.955028    29.075874 
-  5800      49   -2517.5156   -2614.7566    199.09678    28.317986     29.19196 
+  5800      45   -2517.5156   -2614.7566    199.09678    28.317986     29.19196 
-  5900      49   -2514.4073    -2611.889    199.59808     28.38812    29.250354 
+  5900      46   -2514.4073    -2611.889    199.59808     28.38812    29.250354 
-  6000      50   -2515.9884   -2617.0167    199.84825    29.420913    29.279495 
+  6000      46   -2515.9884   -2617.0167    199.84825    29.420913    29.279495 
-  6100      50   -2519.0803   -2616.8917    198.58963    28.484096    29.132884 
+  6100      47   -2519.0803   -2616.8917    198.58963    28.484096    29.132884 
-  6200      51   -2520.7756   -2615.8458    196.59931    27.685828     28.90104 
+  6200      48   -2520.7756   -2615.8458    196.59931    27.685828     28.90104 
-  6300      52   -2523.3359   -2619.8562    195.68645    28.108116    28.794704 
+  6300      48   -2523.3359   -2619.8562    195.68645    28.108116    28.794704 
-  6400      52   -2520.2637   -2618.5459    195.57653    28.621217      28.7819 
+  6400      49   -2520.2637   -2618.5459    195.57653    28.621217      28.7819 
-  6500      53   -2517.5582    -2617.516    196.18102    29.109158    28.852314 
+  6500      50   -2517.5582    -2617.516    196.18102    29.109158    28.852314 
-  6600      54   -2517.2535   -2616.6764    196.40618    28.953418    28.878542 
+  6600      50   -2517.2535   -2616.6764    196.40618    28.953418    28.878542 
-  6700      55   -2519.3703    -2618.718    197.16334    28.931504    28.966741 
+  6700      51   -2519.3703    -2618.718    197.16334    28.931504    28.966741 
-  6800      56   -2518.4833   -2615.1878    197.01299    28.161747    28.949228 
+  6800      53   -2518.4833   -2615.1878    197.01299    28.161747    28.949228 
-  6900      57   -2520.6821   -2618.6087    196.52515    28.517655    28.892402 
+  6900      54   -2520.6821   -2618.6087    196.52515    28.517655    28.892402 
-  7000      59   -2520.5353   -2616.7065    195.86855    28.006459    28.815917 
+  7000      54   -2520.5353   -2616.7065    195.86855    28.006459    28.815917 
-  7100      59   -2517.9476   -2620.0888    195.84161    29.745001    28.812778 
+  7100      56   -2517.9476   -2620.0888    195.84161    29.745001    28.812778 
-  7200      60   -2520.3188   -2619.9923    196.29834    29.026379    28.865981 
+  7200      56   -2520.3188   -2619.9923    196.29834    29.026379    28.865981 
-  7300      61    -2520.019   -2617.5856    196.51155    28.412825    28.890817 
+  7300      57    -2520.019   -2617.5856    196.51155    28.412825    28.890817 
-  7400      61   -2517.3548   -2615.9011    196.63984    28.698129    28.905761 
+  7400      58   -2517.3548   -2615.9011    196.63984    28.698129    28.905761 
-  7500      62   -2519.1854   -2614.7882    197.14349     27.84093    28.964429 
+  7500      59   -2519.1854   -2614.7882    197.14349     27.84093    28.964429 
-  7600      63   -2520.2412   -2618.2459     196.4216    28.540386    28.880339 
+  7600      59   -2520.2412   -2618.2459     196.4216    28.540386    28.880339 
-  7700      63   -2519.5564   -2619.0182    196.41019    28.964734     28.87901 
+  7700      60   -2519.5564   -2619.0182    196.41019    28.964734     28.87901 
-  7800      64   -2515.8187   -2614.3055    196.96013    28.680787     28.94307 
+  7800      61   -2515.8187   -2614.3055    196.96013    28.680787     28.94307 
-  7900      65   -2517.7437   -2618.3389    197.99869    29.294776    29.064048 
+  7900      61   -2517.7437   -2618.3389    197.99869    29.294776    29.064048 
-  8000      65   -2516.1958   -2615.3797     198.1845    28.883784    29.085692 
+  8000      62   -2516.1958   -2615.3797     198.1845    28.883784    29.085692 
-  8100      66   -2512.7208   -2611.2195    199.13814    28.684256    29.196778 
+  8100      63   -2512.7208   -2611.2195    199.13814    28.684256    29.196778 
-  8200      67   -2512.9493   -2612.2569    199.29238     28.91983    29.214744 
+  8200      63   -2512.9493   -2612.2569    199.29238     28.91983    29.214744 
-  8300      67   -2513.7878   -2615.9616    199.93983    29.754506    29.290163 
+  8300      64   -2513.7878   -2615.9616    199.93983    29.754506    29.290163 
-  8400      68   -2513.8883   -2612.4143     200.2124    28.692219    29.321914 
+  8400      65   -2513.8883   -2612.4143     200.2124    28.692219    29.321914 
-  8500      69   -2513.5448   -2613.6577    201.25162    29.154345    29.442968 
+  8500      65   -2513.5448   -2613.6577    201.25162    29.154345    29.442968 
-  8600      69   -2514.0373   -2615.8877    201.30457    29.660325    29.449136 
+  8600      66   -2514.0373   -2615.8877    201.30457    29.660325    29.449136 
-  8700      70   -2516.4725   -2617.5851    202.01401    29.445459    29.531776 
+  8700      67   -2516.4725   -2617.5851    202.01401    29.445459    29.531776 
-  8800      71    -2512.447   -2613.6919     202.6094    29.483999    29.601131 
+  8800      68    -2512.447   -2613.6919     202.6094    29.483999    29.601131 
-  8900      71   -2511.2282   -2614.8801    203.35526     30.18495    29.688013 
+  8900      68   -2511.2282   -2614.8801    203.35526     30.18495    29.688013 
-  9000      72   -2513.6189   -2614.7829    203.42457    29.460443    29.696086 
+  9000      69   -2513.6189   -2614.7829    203.42457    29.460443    29.696086 
-  9100      73   -2516.2403   -2616.7038    203.00618    29.256458    29.647349 
+  9100      70   -2516.2403   -2616.7038    203.00618    29.256458    29.647349 
-  9200      73   -2513.5758   -2614.8621    202.67684    29.496061    29.608986 
+  9200      70   -2513.5758   -2614.8621    202.67684    29.496061    29.608986 
-  9300      74   -2511.9519    -2611.571    202.93946    29.010549    29.639577 
+  9300      72   -2511.9519    -2611.571    202.93946    29.010549    29.639577 
-  9400      75   -2512.0828   -2613.4151    202.91769    29.509457    29.637042 
+  9400      73   -2512.0828   -2613.4151    202.91769    29.509457    29.637042 
-  9500      75   -2513.3277   -2613.1558    203.15617    29.071383    29.664821 
+  9500      74   -2513.3277   -2613.1558    203.15617    29.071383    29.664821 
-  9600      76   -2511.4011   -2613.9597     203.2571    29.866546    29.676579 
+  9600      75   -2511.4011   -2613.9597     203.2571    29.866546    29.676579 
-  9700      77   -2512.7013   -2612.2983    202.78084    29.004111    29.621101 
+  9700      76   -2512.7013   -2612.2983    202.78084    29.004111    29.621101 
   9800      77    -2511.842   -2613.6997    203.42265    29.662439    29.695862 
-  9900      80   -2514.1908   -2615.9923    202.92404    29.646084    29.637782 
+  9900      77   -2514.1908   -2615.9923    202.92404    29.646084    29.637782 
- 10000      80   -2515.2188   -2615.5109    202.63891    29.206539    29.604568 
+ 10000      78   -2515.2188   -2615.5109    202.63891    29.206539    29.604568 
-Loop time of 80.3557 on 4 procs for 10000 steps with 1440 atoms
+Loop time of 78.1543 on 4 procs for 10000 steps with 1440 atoms
 
-Pair  time (%) = 35.726 (44.4599)
+Pair  time (%) = 36.871 (47.1772)
-Neigh time (%) = 14.7992 (18.4172)
+Neigh time (%) = 14.8362 (18.9832)
-Comm  time (%) = 12.8219 (15.9564)
+Comm  time (%) = 12.44 (15.9172)
-Outpt time (%) = 0.029608 (0.0368462)
+Outpt time (%) = 0.0314239 (0.0402076)
-Other time (%) = 16.9789 (21.1297)
+Other time (%) = 13.9757 (17.8822)
 
 Nlocal:    360 ave 360 max 360 min
 Histogram: 4 0 0 0 0 0 0 0 0 0

examples/USER/atc/thermal/bar1d_hoover.screen

@@ -23,17 +23,17 @@ Setting up run ...
 Memory usage per processor = 53.7491 Mbytes
 Step CPU TotEng PotEng AtC[1] Temp AtC[2] 
      0       0   -3635.4921   -3841.4065    412.06718    39.976852           20 
-   100       2   -3633.2821   -3735.9436    412.06718    19.931021           20 
+   100     1.1   -3633.2821   -3735.9436    412.06718    19.931021           20 
-   200     3.1   -3633.7032   -3745.5364    412.06718    21.711641           20 
+   200     2.2   -3633.7032   -3745.5364    412.06718    21.711641           20 
-   300     4.7   -3633.3886   -3737.9656    412.06718     20.30289           20 
+   300     3.2   -3633.3886   -3737.9656    412.06718     20.30289           20 
-   400     6.1    -3633.276   -3743.2469    412.06718    21.350106           20 
+   400     4.3    -3633.276   -3743.2469    412.06718    21.350106           20 
-Loop time of 6.05352 on 4 procs for 400 steps with 2016 atoms
+Loop time of 4.30212 on 4 procs for 400 steps with 2016 atoms
 
-Pair  time (%) = 2.52706 (41.7453)
+Pair  time (%) = 2.05799 (47.8366)
-Neigh time (%) = 1.08239 (17.8804)
+Neigh time (%) = 0.846571 (19.678)
-Comm  time (%) = 0.914778 (15.1115)
+Comm  time (%) = 0.427249 (9.93112)
-Outpt time (%) = 0.00159127 (0.0262866)
+Outpt time (%) = 0.00156498 (0.0363769)
-Other time (%) = 1.5277 (25.2366)
+Other time (%) = 0.968749 (22.5179)
 
 Nlocal:    504 ave 504 max 504 min
 Histogram: 4 0 0 0 0 0 0 0 0 0
@@ -57,39 +57,39 @@ Setting up run ...
 Memory usage per processor = 60.4959 Mbytes
 Step CPU TotEng PotEng AtC[1] Temp AtC[2] 
      0       0    -3633.276   -3743.2469    412.06718    21.350106           20 
-   100     1.5   -3633.0184   -3737.5606     433.0597    20.296137    21.709743 
+   100     1.1   -3633.0184   -3737.5606     433.0597    20.296137    21.709743 
-   200     2.7    -3630.978    -3736.759    437.07782    20.536657    21.889764 
+   200     2.3    -3630.978    -3736.759    437.07782    20.536657    21.889764 
-   300     3.8   -3630.2807   -3738.4664    441.08703    21.003524    22.069386 
+   300     3.4   -3630.2807   -3738.4664    441.08703    21.003524    22.069386 
-   400       5   -3628.7648    -3738.253    445.01494    21.256382    22.245365 
+   400     4.6   -3628.7648    -3738.253    445.01494    21.256382    22.245365 
-   500     6.1   -3628.6774   -3736.2098    448.44051    20.876689    22.398838 
+   500     5.7   -3628.6774   -3736.2098    448.44051    20.876689    22.398838 
-   600     7.3   -3629.0146   -3738.7086    451.21751    21.296345    22.523254 
+   600     7.4   -3629.0146   -3738.7086    451.21751    21.296345    22.523254 
-   700     8.4   -3629.4762   -3735.9701     453.6179    20.675069    22.630797 
+   700     8.6   -3629.4762   -3735.9701     453.6179    20.675069    22.630797 
-   800     9.6   -3628.5517   -3737.9603    455.96852    21.240918     22.73611 
+   800      10   -3628.5517   -3737.9603    455.96852    21.240918     22.73611 
    900      11   -3627.9946   -3734.9525    458.36001    20.765138    22.843254 
   1000      12   -3627.1175     -3734.63     460.8795    20.872814    22.956133 
   1100      13   -3625.5617   -3736.2377    463.50068    21.486986    23.073567 
-  1200      14   -3625.1174   -3735.9751       466.03    21.522261    23.186887 
+  1200      15   -3625.1174   -3735.9751       466.03    21.522261    23.186887 
-  1300      15   -3623.7322   -3738.0095    468.52626    22.186143    23.298725 
+  1300      16   -3623.7322   -3738.0095    468.52626    22.186143    23.298725 
   1400      17    -3622.477   -3733.4261    471.32308    21.540006    23.424029 
   1500      18   -3620.9818   -3734.3366    474.23412    22.007035     23.55445 
-  1600      20   -3619.2598   -3731.8302    477.03372    21.854767    23.679878 
+  1600      19   -3619.2598   -3731.8302    477.03372    21.854767    23.679878 
-  1700      22   -3617.6892    -3731.965    479.84714    22.185839    23.805926 
+  1700      20   -3617.6892    -3731.965    479.84714    22.185839    23.805926 
-  1800      23   -3616.4338   -3730.6552    482.89708    22.175296     23.94257 
+  1800      21   -3616.4338   -3730.6552    482.89708    22.175296     23.94257 
-  1900      24   -3614.9486   -3731.4426     485.8722    22.616502    24.075862 
+  1900      23   -3614.9486   -3731.4426     485.8722    22.616502    24.075862 
-  2000      25   -3612.9578   -3730.0656    488.82273    22.735673    24.208052 
+  2000      24   -3612.9578   -3730.0656    488.82273    22.735673    24.208052 
-  2100      26   -3611.6636   -3730.1037    491.71943    22.994329    24.337831 
+  2100      25   -3611.6636   -3730.1037    491.71943    22.994329    24.337831 
-  2200      27    -3609.638   -3726.0041    494.55968    22.591684    24.465081 
+  2200      28    -3609.638   -3726.0041    494.55968    22.591684    24.465081 
-  2300      29   -3607.7636   -3726.2043    497.44291    22.994443    24.594256 
+  2300      30   -3607.7636   -3726.2043    497.44291    22.994443    24.594256 
-  2400      30   -3606.1931   -3729.5114      500.355      23.9414    24.724724 
+  2400      31   -3606.1931   -3729.5114      500.355      23.9414    24.724724 
-  2500      31    -3605.654   -3728.5288    502.92122     23.85529    24.839697 
+  2500      32    -3605.654   -3728.5288    502.92122     23.85529    24.839697 
-  2600      32   -3604.6683   -3726.5822    505.03954    23.668739    24.934602 
+  2600      34   -3604.6683   -3726.5822    505.03954    23.668739    24.934602 
-  2700      33   -3603.4727   -3727.5047    507.08456    24.079967    25.026224 
+  2700      35   -3603.4727   -3727.5047    507.08456    24.079967    25.026224 
-  2800      34   -3601.3844   -3722.0574    509.55631     23.42783    25.136963 
+  2800      36   -3601.3844   -3722.0574    509.55631     23.42783    25.136963 
-  2900      35   -3599.1203   -3724.1692    512.37703    24.277383    25.263338 
+  2900      37   -3599.1203   -3724.1692    512.37703    24.277383    25.263338 
-  3000      37   -3597.4403    -3722.913    515.29334    24.359653    25.393995 
+  3000      38   -3597.4403    -3722.913    515.29334    24.359653    25.393995 
-  3100      38   -3596.4637   -3721.0822    517.95476    24.193817    25.513233 
+  3100      39   -3596.4637   -3721.0822    517.95476    24.193817    25.513233 
   3200      40   -3595.7063   -3720.5662    520.17135    24.240706    25.612541 
-  3300      41   -3594.7208   -3723.5103    522.05786    25.003593    25.697061 
+  3300      42   -3594.7208   -3723.5103    522.05786    25.003593    25.697061 
   3400      43   -3595.1342   -3723.1049    523.68038    24.844616    25.769754 
   3500      44   -3594.1992   -3722.8206    524.96184    24.970947    25.827166 
   3600      45    -3592.921   -3718.6757    526.62229    24.414414    25.901558 
@@ -97,23 +97,23 @@ Step CPU TotEng PotEng AtC[1] Temp AtC[2]
   3800      47   -3591.4326   -3720.3866     529.9943    25.035536    26.052632 
   3900      48   -3591.1339   -3719.2518    531.21478    24.873215    26.107312 
   4000      50   -3588.7466   -3717.6921    532.70635    25.033882    26.174138 
-  4100      51   -3586.8667   -3716.2661    534.88978    25.121998     26.27196 
+  4100      52   -3586.8667   -3716.2661    534.88978    25.121998     26.27196 
-  4200      52   -3585.4841   -3715.0705     537.1895    25.158292    26.374993 
+  4200      54   -3585.4841   -3715.0705     537.1895    25.158292    26.374993 
-  4300      53   -3583.4751   -3715.4056    539.48252    25.613395    26.477725 
+  4300      55   -3583.4751   -3715.4056    539.48252    25.613395    26.477725 
-  4400      54   -3582.8059   -3716.1375    541.63579    25.885404    26.574196 
+  4400      56   -3582.8059   -3716.1375    541.63579    25.885404    26.574196 
-  4500      55   -3582.2104   -3717.0156    543.25614    26.171504    26.646792 
+  4500      57   -3582.2104   -3717.0156    543.25614    26.171504    26.646792 
-  4600      57   -3580.8062   -3712.9347    545.04092     25.65184    26.726754 
+  4600      58   -3580.8062   -3712.9347    545.04092     25.65184    26.726754 
-  4700      59   -3579.0105    -3714.252    547.03816    26.256204    26.816235 
+  4700      60   -3579.0105    -3714.252    547.03816    26.256204    26.816235 
   4800      61    -3577.652   -3714.1416    549.10337     26.49851    26.908761 
   4900      62    -3576.446   -3714.0514    551.00751    26.715137    26.994071 
   5000      63   -3574.4655   -3713.6631    553.07998    27.024264    27.086922 
-Loop time of 63.3262 on 4 procs for 5000 steps with 2016 atoms
+Loop time of 63.0604 on 4 procs for 5000 steps with 2016 atoms
 
-Pair  time (%) = 26.0017 (41.06)
+Pair  time (%) = 25.9957 (41.2235)
-Neigh time (%) = 10.9812 (17.3406)
+Neigh time (%) = 10.9554 (17.3729)
-Comm  time (%) = 6.43289 (10.1583)
+Comm  time (%) = 7.17653 (11.3804)
-Outpt time (%) = 0.0581525 (0.0918301)
+Outpt time (%) = 0.074772 (0.118572)
-Other time (%) = 19.8522 (31.3492)
+Other time (%) = 18.858 (29.9046)
 
 Nlocal:    504 ave 504 max 504 min
 Histogram: 4 0 0 0 0 0 0 0 0 0

examples/USER/atc/thermal/bar1d_interpolate.screen

@@ -20,17 +20,17 @@ Setting up run ...
 Memory usage per processor = 50.9732 Mbytes
 Step CPU TotEng PotEng AtC[1] Temp AtC[2] 
      0       0   -2573.6428   -2710.8793    412.06718    39.965279           20 
-   100    0.88   -2537.6764   -2606.3542    412.06718           20           20 
+   100    0.72   -2537.6764   -2606.3542    412.06718           20           20 
-   200     1.6   -2584.8754   -2653.5532    412.06718           20           20 
+   200     1.4   -2584.8754   -2653.5532    412.06718           20           20 
-   300     2.3   -2575.3126   -2643.9904    412.06718           20           20 
+   300     2.1   -2575.3126   -2643.9904    412.06718           20           20 
-   400     3.1   -2573.4199   -2642.0977    412.06718           20           20 
+   400     2.9   -2573.4199   -2642.0977    412.06718           20           20 
-Loop time of 3.06855 on 4 procs for 400 steps with 1440 atoms
+Loop time of 2.86634 on 4 procs for 400 steps with 1440 atoms
 
-Pair  time (%) = 1.409 (45.9176)
+Pair  time (%) = 1.38492 (48.3165)
-Neigh time (%) = 0.584351 (19.0433)
+Neigh time (%) = 0.577389 (20.1438)
-Comm  time (%) = 0.296322 (9.65677)
+Comm  time (%) = 0.179717 (6.26989)
-Outpt time (%) = 0.00154495 (0.050348)
+Outpt time (%) = 0.00156289 (0.0545257)
-Other time (%) = 0.777323 (25.332)
+Other time (%) = 0.722756 (25.2153)
 
 Nlocal:    360 ave 360 max 360 min
 Histogram: 4 0 0 0 0 0 0 0 0 0
@@ -54,13 +54,13 @@ Memory usage per processor = 55.72 Mbytes
 Step CPU TotEng PotEng AtC[1] Temp AtC[2] 
    400       0   -2573.4199   -2642.0977    412.06718           20           20 
    500    0.86   -2573.5342   -2643.6832    433.11971    20.428433    21.712432 
-Loop time of 0.861384 on 4 procs for 100 steps with 1440 atoms
+Loop time of 0.8603 on 4 procs for 100 steps with 1440 atoms
 
-Pair  time (%) = 0.347519 (40.3442)
+Pair  time (%) = 0.347589 (40.4033)
-Neigh time (%) = 0.144495 (16.7747)
+Neigh time (%) = 0.145465 (16.9087)
-Comm  time (%) = 0.0460782 (5.34932)
+Comm  time (%) = 0.0560172 (6.51136)
-Outpt time (%) = 0.000386775 (0.0449015)
+Outpt time (%) = 0.000413001 (0.0480066)
-Other time (%) = 0.322906 (37.4868)
+Other time (%) = 0.310815 (36.1287)
 
 Nlocal:    360 ave 360 max 360 min
 Histogram: 4 0 0 0 0 0 0 0 0 0
@@ -84,113 +84,113 @@ Setting up run ...
 Memory usage per processor = 55.72 Mbytes
 Step CPU TotEng PotEng AtC[1] Temp AtC[2] 
      0       0   -2573.5342   -2643.6832    433.11971    20.428433    21.712432 
-   100       1   -2573.5097    -2644.702    436.57572    20.732249    21.867268 
+   100    0.86   -2573.5097    -2644.702    436.57572    20.732249    21.867268 
-   200     2.1   -2573.5112   -2641.7502    439.66841    19.872211    22.005828 
+   200     1.7   -2573.5112   -2641.7502    439.66841    19.872211    22.005828 
-   300       3   -2573.3491   -2646.3078    442.69161    21.246649    22.141274 
+   300     2.6   -2573.3491   -2646.3078    442.69161    21.246649    22.141274 
-   400     4.1   -2573.2822   -2641.2514    445.36751    19.793633    22.261161 
+   400     3.4   -2573.2822   -2641.2514    445.36751    19.793633    22.261161 
-   500     5.1   -2572.8845   -2643.9862    447.90976    20.705853    22.375059 
+   500     4.3   -2572.8845   -2643.9862    447.90976    20.705853    22.375059 
-   600       6   -2572.6755   -2641.3224    450.33699    19.990965    22.483804 
+   600     5.1   -2572.6755   -2641.3224    450.33699    19.990965    22.483804 
-   700     6.8   -2572.2821   -2642.5297      452.633    20.457107    22.586671 
+   700     5.9   -2572.2821   -2642.5297      452.633    20.457107    22.586671 
-   800     7.7   -2571.8547   -2641.9891    454.79418    20.424169    22.683497 
+   800     6.8   -2571.8547   -2641.9891    454.79418    20.424169    22.683497 
-   900     8.5   -2571.4933   -2642.7882    456.85387    20.762116    22.775775 
+   900     8.8   -2571.4933   -2642.7882    456.85387    20.762116    22.775775 
-  1000     9.4   -2571.0496   -2643.7527    458.82574    21.172182     22.86412 
+  1000      10   -2571.0496   -2643.7527    458.82574    21.172182     22.86412 
-  1100      10   -2570.5809     -2641.69    460.75038    20.708018    22.950348 
+  1100      11   -2570.5809     -2641.69    460.75038    20.708018    22.950348 
-  1200      11   -2570.1887   -2641.7751    462.58586    20.847009    23.032581 
+  1200      12   -2570.1887   -2641.7751    462.58586    20.847009    23.032581 
-  1300      12   -2569.6728   -2640.1746    464.33069    20.531153    23.110754 
+  1300      13   -2569.6728   -2640.1746    464.33069    20.531153    23.110754 
   1400      14   -2569.1102   -2641.2988    465.97998    21.022351    23.184646 
   1500      15   -2568.6933   -2641.6758    467.72853     21.25356    23.262985 
-  1600      17   -2568.3126   -2639.4799    469.33389    20.724972    23.334908 
+  1600      16   -2568.3126   -2639.4799    469.33389    20.724972    23.334908 
-  1700      18   -2567.8917   -2641.4173    470.85034    21.411743    23.402849 
+  1700      17   -2567.8917   -2641.4173    470.85034    21.411743    23.402849 
-  1800      19    -2567.416   -2642.3747     472.3574    21.829085    23.470369 
+  1800      17    -2567.416   -2642.3747     472.3574    21.829085    23.470369 
-  1900      20   -2567.0152   -2640.9335    473.92673    21.526078    23.540678 
+  1900      18   -2567.0152   -2640.9335    473.92673    21.526078    23.540678 
-  2000      21   -2566.5969   -2640.5435    475.40816    21.534312    23.607049 
+  2000      19   -2566.5969   -2640.5435    475.40816    21.534312    23.607049 
-  2100      22   -2566.1052   -2638.4679    476.80477    21.073068     23.66962 
+  2100      20   -2566.1052   -2638.4679    476.80477    21.073068     23.66962 
-  2200      23   -2565.5495   -2641.5032    478.14213    22.118844    23.729537 
+  2200      21   -2565.5495   -2641.5032    478.14213    22.118844    23.729537 
-  2300      24   -2565.1398   -2639.5956    479.53019    21.682594    23.791726 
+  2300      22   -2565.1398   -2639.5956    479.53019    21.682594    23.791726 
-  2400      24    -2564.732   -2637.9249    480.87877    21.314827    23.852145 
+  2400      22    -2564.732   -2637.9249    480.87877    21.314827    23.852145 
-  2500      25   -2564.3944   -2638.6441     482.2304    21.622593    23.912701 
+  2500      23   -2564.3944   -2638.6441     482.2304    21.622593    23.912701 
-  2600      26   -2563.8222   -2641.7424    483.47432    22.691525    23.968431 
+  2600      24   -2563.8222   -2641.7424    483.47432    22.691525    23.968431 
-  2700      27   -2563.3329   -2639.2173    484.77559    22.098628    24.026731 
+  2700      25   -2563.3329   -2639.2173    484.77559    22.098628    24.026731 
-  2800      28   -2562.8806   -2636.6059    486.01573    21.469866    24.082292 
+  2800      26   -2562.8806   -2636.6059    486.01573    21.469866    24.082292 
-  2900      29   -2562.3465   -2638.8817    487.25366    22.288159    24.137755 
+  2900      28   -2562.3465   -2638.8817    487.25366    22.288159    24.137755 
-  3000      30   -2561.8757   -2635.0869    488.43148    21.320176    24.190523 
+  3000      29   -2561.8757   -2635.0869    488.43148    21.320176    24.190523 
-  3100      31   -2561.4471   -2635.1227    489.60154    21.455403    24.242945 
+  3100      30   -2561.4471   -2635.1227    489.60154    21.455403    24.242945 
   3200      31   -2561.0263    -2636.215    490.82935    21.896066    24.297953 
   3300      32   -2560.5777   -2639.0266    491.97068    22.845446    24.349088 
   3400      33   -2560.0712   -2638.4176    493.06997    22.815602    24.398338 
   3500      34   -2559.6348   -2634.4135    494.16582    21.776629    24.447435 
   3600      35   -2559.1842   -2635.4811    495.30605    22.218778     24.49852 
-  3700      37   -2558.7086   -2636.2754    496.34541    22.588602    24.545086 
+  3700      35   -2558.7086   -2636.2754    496.34541    22.588602    24.545086 
-  3800      38   -2558.2562   -2636.6903    497.40496    22.841163    24.592556 
+  3800      36   -2558.2562   -2636.6903    497.40496    22.841163    24.592556 
-  3900      39   -2557.9356   -2635.0878    498.49911    22.467843    24.641576 
+  3900      38   -2557.9356   -2635.0878    498.49911    22.467843    24.641576 
-  4000      40   -2557.6063   -2635.2544    499.51434    22.612267    24.687061 
+  4000      39   -2557.6063   -2635.2544    499.51434    22.612267    24.687061 
   4100      41   -2557.2943   -2635.0249    500.49246    22.636293    24.730882 
   4200      42   -2556.9353   -2635.4961    501.50868    22.878043    24.776412 
-  4300      43   -2556.6277   -2635.8313    502.53051    23.065232    24.822192 
+  4300      44   -2556.6277   -2635.8313    502.53051    23.065232    24.822192 
-  4400      44   -2556.3739   -2632.5904    503.57744    22.195375    24.869096 
+  4400      45   -2556.3739   -2632.5904    503.57744    22.195375    24.869096 
-  4500      45   -2556.0212   -2633.6191    504.49147     22.59766    24.910047 
+  4500      46   -2556.0212   -2633.6191    504.49147     22.59766    24.910047 
   4600      46   -2555.6736   -2637.0356    505.44829    23.693808    24.952915 
   4700      47   -2555.3469   -2635.8282    506.40204    23.437311    24.995645 
   4800      48   -2555.0683   -2637.0806    507.39281    23.883194    25.040034 
-  4900      49   -2554.6933   -2634.0013    508.23979    23.095678     25.07798 
+  4900      52   -2554.6933   -2634.0013    508.23979    23.095678     25.07798 
-  5000      50   -2554.4138   -2634.5914    509.20047     23.34888    25.121021 
+  5000      53   -2554.4138   -2634.5914    509.20047     23.34888    25.121021 
-  5100      51   -2554.0316   -2631.8029    510.10292    22.648143    25.161453 
+  5100      54   -2554.0316   -2631.8029    510.10292    22.648143    25.161453 
-  5200      51   -2553.7548   -2635.4247    511.03731    23.783481    25.203316 
+  5200      55   -2553.7548   -2635.4247    511.03731    23.783481    25.203316 
-  5300      52   -2553.3812    -2634.282    511.87478    23.559504    25.240836 
+  5300      56   -2553.3812    -2634.282    511.87478    23.559504    25.240836 
-  5400      53   -2553.0678   -2632.9241    512.77374    23.255322    25.281111 
+  5400      57   -2553.0678   -2632.9241    512.77374    23.255322    25.281111 
-  5500      54   -2552.7082   -2634.3549     513.6816    23.776717    25.321786 
+  5500      58   -2552.7082   -2634.3549     513.6816    23.776717    25.321786 
-  5600      55   -2552.3171   -2634.1375    514.44071    23.827315    25.355796 
+  5600      58   -2552.3171   -2634.1375    514.44071    23.827315    25.355796 
-  5700      56   -2551.9607   -2631.5049    515.35773    23.164428     25.39688 
+  5700      59   -2551.9607   -2631.5049    515.35773    23.164428     25.39688 
-  5800      58    -2551.496   -2633.1155    516.19921    23.768789     25.43458 
+  5800      60    -2551.496   -2633.1155    516.19921    23.768789     25.43458 
-  5900      58   -2551.2035   -2632.1116    517.07471    23.561628    25.473805 
+  5900      61   -2551.2035   -2632.1116    517.07471    23.561628    25.473805 
-  6000      60   -2550.7722   -2637.2148    517.87274    25.173338    25.509558 
+  6000      62   -2550.7722   -2637.2148    517.87274    25.173338    25.509558 
-  6100      61   -2550.3729    -2635.223      518.677    24.709601    25.545591 
+  6100      64   -2550.3729    -2635.223      518.677    24.709601    25.545591 
-  6200      62   -2550.0239   -2633.7077    519.50465    24.369948    25.582672 
+  6200      65   -2550.0239   -2633.7077    519.50465    24.369948    25.582672 
-  6300      62   -2549.7022   -2634.9153    520.32051    24.815296    25.619224 
+  6300      65   -2549.7022   -2634.9153    520.32051    24.815296    25.619224 
-  6400      63   -2549.2302   -2630.2767    521.18099    23.601923    25.657775 
+  6400      66   -2549.2302   -2630.2767    521.18099    23.601923    25.657775 
-  6500      64   -2548.7701   -2632.1853      521.991    24.291732    25.694065 
+  6500      67   -2548.7701   -2632.1853      521.991    24.291732    25.694065 
-  6600      65   -2548.3382   -2629.8213    522.69988    23.729068    25.725825 
+  6600      68   -2548.3382   -2629.8213    522.69988    23.729068    25.725825 
-  6700      66   -2547.9544   -2634.3457    523.47285    25.158407    25.760456 
+  6700      69   -2547.9544   -2634.3457    523.47285    25.158407    25.760456 
-  6800      67   -2547.6099   -2632.3242    524.24129    24.670057    25.794884 
+  6800      71   -2547.6099   -2632.3242    524.24129    24.670057    25.794884 
-  6900      68   -2547.3857   -2630.1042     524.9806    24.088828    25.828006 
+  6900      72   -2547.3857   -2630.1042     524.9806    24.088828    25.828006 
-  7000      69   -2547.1211   -2631.9693     525.7776     24.70903    25.863714 
+  7000      74   -2547.1211   -2631.9693     525.7776     24.70903    25.863714 
-  7100      69   -2546.7539   -2631.6181    526.45984    24.713697     25.89428 
+  7100      74   -2546.7539   -2631.6181    526.45984    24.713697     25.89428 
-  7200      70   -2546.4777   -2629.7492    527.21059    24.249884    25.927915 
+  7200      75   -2546.4777   -2629.7492    527.21059    24.249884    25.927915 
-  7300      71   -2546.2406   -2629.7818    528.01912     24.32843    25.964139 
+  7300      76   -2546.2406   -2629.7818    528.01912     24.32843    25.964139 
-  7400      72   -2545.9694   -2632.4927    528.64586    25.196846    25.992218 
+  7400      77   -2545.9694   -2632.4927    528.64586    25.196846    25.992218 
-  7500      73   -2545.8619   -2630.0613    529.38653    24.520088    26.025402 
+  7500      78   -2545.8619   -2630.0613    529.38653    24.520088    26.025402 
-  7600      74   -2545.7138   -2632.8388    530.16874    25.372085    26.060447 
+  7600      79   -2545.7138   -2632.8388    530.16874    25.372085    26.060447 
-  7700      75   -2545.4529    -2628.921    530.86231    24.307131     26.09152 
+  7700      80   -2545.4529    -2628.921    530.86231    24.307131     26.09152 
-  7800      77    -2545.166   -2629.3814    531.58154    24.524736    26.123743 
+  7800      82    -2545.166   -2629.3814    531.58154    24.524736    26.123743 
-  7900      78   -2544.8001   -2625.4882    532.26268    23.497557     26.15426 
+  7900      83   -2544.8001   -2625.4882    532.26268    23.497557     26.15426 
-  8000      79   -2544.4118   -2628.3746     532.9236    24.451192    26.183871 
+  8000      84   -2544.4118   -2628.3746     532.9236    24.451192    26.183871 
-  8100      80   -2544.1166   -2629.2914    533.60356    24.804137    26.214334 
+  8100      86   -2544.1166   -2629.2914    533.60356    24.804137    26.214334 
-  8200      81   -2543.7942   -2627.1091    534.28788    24.262513    26.244994 
+  8200      87   -2543.7942   -2627.1091    534.28788    24.262513    26.244994 
-  8300      82   -2543.4804   -2630.0029    534.94382    25.196642    26.274381 
+  8300      88   -2543.4804   -2630.0029    534.94382    25.196642    26.274381 
-  8400      83    -2543.104   -2632.0263    535.55146    25.895456    26.301605 
+  8400      91    -2543.104   -2632.0263    535.55146    25.895456    26.301605 
-  8500      84   -2542.7117   -2627.3589    536.21003    24.650511     26.33111 
+  8500      92   -2542.7117   -2627.3589    536.21003    24.650511     26.33111 
-  8600      84   -2542.3628   -2627.7464    536.92095     24.86496    26.362961 
+  8600      93   -2542.3628   -2627.7464    536.92095     24.86496    26.362961 
-  8700      85   -2542.0845   -2628.3592    537.58922    25.124445    26.392901 
+  8700      94   -2542.0845   -2628.3592    537.58922    25.124445    26.392901 
-  8800      86   -2541.7327   -2628.2907    538.11331    25.206956    26.416381 
+  8800      95   -2541.7327   -2628.2907    538.11331    25.206956    26.416381 
-  8900      87   -2541.5205   -2628.8127    538.78583    25.420763    26.446512 
+  8900      96   -2541.5205   -2628.8127    538.78583    25.420763    26.446512 
-  9000      88   -2541.4308    -2628.532    539.48656     25.36513    26.477906 
+  9000      97   -2541.4308    -2628.532    539.48656     25.36513    26.477906 
-  9100      89   -2541.3427   -2624.8856    540.08761    24.328917    26.504834 
+  9100      99   -2541.3427   -2624.8856    540.08761    24.328917    26.504834 
-  9200      90   -2541.2405   -2626.8739    540.65481    24.937701    26.530246 
+  9200      99   -2541.2405   -2626.8739    540.65481    24.937701    26.530246 
-  9300      91   -2541.1638   -2628.2134    541.35281    25.350118    26.561518 
+  9300   1e+02   -2541.1638   -2628.2134    541.35281    25.350118    26.561518 
-  9400      91   -2541.0394   -2629.2501    541.97029    25.688239    26.589183 
+  9400   1e+02   -2541.0394   -2629.2501    541.97029    25.688239    26.589183 
-  9500      92   -2540.8064   -2629.0064    542.46763    25.685128    26.611465 
+  9500   1e+02   -2540.8064   -2629.0064    542.46763    25.685128    26.611465 
-  9600      93   -2540.6384   -2628.7742    543.13578    25.666436    26.641399 
+  9600   1e+02   -2540.6384   -2628.7742    543.13578    25.666436    26.641399 
-  9700      94   -2540.3957   -2628.1981     543.7668     25.56933    26.669671 
+  9700   1e+02   -2540.3957   -2628.1981     543.7668     25.56933    26.669671 
-  9800      95   -2540.1324   -2627.8582    544.32985    25.547048    26.694896 
+  9800   1e+02   -2540.1324   -2627.8582    544.32985    25.547048    26.694896 
-  9900      97   -2539.8497   -2629.5669    544.90695     26.12696    26.720752 
+  9900 1.1e+02   -2539.8497   -2629.5669    544.90695     26.12696    26.720752 
- 10000      98   -2539.5955   -2628.0303    545.50615    25.753491    26.747597 
+ 10000 1.1e+02   -2539.5955   -2628.0303    545.50615    25.753491    26.747597 
-Loop time of 97.6112 on 4 procs for 10000 steps with 1440 atoms
+Loop time of 106.688 on 4 procs for 10000 steps with 1440 atoms
 
-Pair  time (%) = 35.997 (36.8779)
+Pair  time (%) = 36.7562 (34.4519)
-Neigh time (%) = 15.2231 (15.5957)
+Neigh time (%) = 15.6305 (14.6506)
-Comm  time (%) = 8.83447 (9.05068)
+Comm  time (%) = 14.5129 (13.6031)
-Outpt time (%) = 0.0810515 (0.083035)
+Outpt time (%) = 0.0941951 (0.08829)
-Other time (%) = 37.4755 (38.3927)
+Other time (%) = 39.6945 (37.2061)
 
 Nlocal:    360 ave 360 max 360 min
 Histogram: 4 0 0 0 0 0 0 0 0 0

examples/USER/atc/thermal/bar1d_lumped.screen

@@ -73,17 +73,17 @@ Setting up run ...
 Memory usage per processor = 50.9732 Mbytes
 Step CPU TotEng PotEng AtC[1] Temp AtC[2] 
      0       0   -2573.6428   -2710.8793    412.06718    39.965279           20 
-   100     1.1   -2537.6764   -2606.3542    412.06718           20           20 
+   100    0.79   -2537.6764   -2606.3542    412.06718           20           20 
-   200     1.9   -2584.8754   -2653.5532    412.06718           20           20 
+   200     1.5   -2584.8754   -2653.5532    412.06718           20           20 
-   300     2.6   -2575.3126   -2643.9904    412.06718           20           20 
+   300     2.3   -2575.3126   -2643.9904    412.06718           20           20 
-   400     3.3   -2573.4199   -2642.0977    412.06718           20           20 
+   400       3   -2573.4199   -2642.0977    412.06718           20           20 
-Loop time of 3.29921 on 4 procs for 400 steps with 1440 atoms
+Loop time of 3.03669 on 4 procs for 400 steps with 1440 atoms
 
-Pair  time (%) = 1.44793 (43.887)
+Pair  time (%) = 1.44729 (47.66)
-Neigh time (%) = 0.592822 (17.9686)
+Neigh time (%) = 0.569864 (18.7659)
-Comm  time (%) = 0.52355 (15.8689)
+Comm  time (%) = 0.355778 (11.716)
-Outpt time (%) = 0.00160086 (0.0485226)
+Outpt time (%) = 0.00160599 (0.0528861)
-Other time (%) = 0.733312 (22.2269)
+Other time (%) = 0.662157 (21.8052)
 
 Nlocal:    360 ave 360 max 360 min
 Histogram: 4 0 0 0 0 0 0 0 0 0
@@ -124,23 +124,23 @@ Setting up run ...
 Memory usage per processor = 55.72 Mbytes
 Step CPU TotEng PotEng AtC[1] Temp AtC[2] 
    400       0   -2573.4199   -2642.0977    412.06718           20           20 
-   410   0.084   -2573.3989   -2643.8455    517.30661    20.515089    29.330348 
+   410   0.082   -2573.3989   -2643.8455    517.30661    20.515089    29.330348 
    420    0.16   -2573.4223   -2646.1083    519.64166     21.16724    29.434964 
    430    0.24   -2573.4498   -2647.2051    521.96898    21.478626    29.539233 
-   440    0.32   -2573.4569   -2646.2686    524.27182    21.203839    29.642406 
+   440    0.31   -2573.4569   -2646.2686    524.27182    21.203839    29.642406 
-   450     0.4   -2573.4737   -2644.3159    526.53414     20.63027    29.743762 
+   450    0.39   -2573.4737   -2644.3159    526.53414     20.63027    29.743762 
-   460    0.48   -2573.4879   -2643.0036    528.75499    20.243982    29.843261 
+   460    0.47   -2573.4879   -2643.0036    528.75499    20.243982    29.843261 
-   470    0.56   -2573.4922   -2642.6172    530.94429    20.130226    29.941347 
+   470    0.54   -2573.4922   -2642.6172    530.94429    20.130226    29.941347 
-   480    0.63   -2573.5022   -2642.5663    533.10876    20.112489     30.03832 
+   480    0.62   -2573.5022   -2642.5663    533.10876    20.112489     30.03832 
-   490    0.71   -2573.5141   -2642.9253    535.25201    20.213567    30.134343 
+   490     0.7   -2573.5141   -2642.9253    535.25201    20.213567    30.134343 
-   500    0.79   -2573.5321   -2643.6709    537.37935    20.425453    30.229652 
+   500    0.78   -2573.5321   -2643.6709    537.37935    20.425453    30.229652 
-Loop time of 0.790905 on 4 procs for 100 steps with 1440 atoms
+Loop time of 0.77617 on 4 procs for 100 steps with 1440 atoms
 
-Pair  time (%) = 0.349393 (44.1764)
+Pair  time (%) = 0.347254 (44.7394)
-Neigh time (%) = 0.144151 (18.2261)
+Neigh time (%) = 0.142641 (18.3775)
-Comm  time (%) = 0.0488155 (6.17212)
+Comm  time (%) = 0.047758 (6.15304)
-Outpt time (%) = 0.00401592 (0.507763)
+Outpt time (%) = 0.00385934 (0.497229)
-Other time (%) = 0.244529 (30.9177)
+Other time (%) = 0.234658 (30.2328)
 
 Nlocal:    360 ave 360 max 360 min
 Histogram: 4 0 0 0 0 0 0 0 0 0
@@ -172,113 +172,113 @@ Setting up run ...
 Memory usage per processor = 55.72 Mbytes
 Step CPU TotEng PotEng AtC[1] Temp AtC[2] 
      0       0   -2573.5321   -2643.6709    537.37935    20.425453    30.229652 
-   100    0.79   -2573.4714   -2644.6628    537.59712    20.731964    29.437439 
+   100    0.78   -2573.4714   -2644.6628    537.59712    20.731964    29.437439 
-   200     1.6   -2573.5166   -2641.7664    537.63735    19.875333    28.850231 
+   200     1.5   -2573.5166   -2641.7664    537.63735    19.875333    28.850231 
-   300     2.4   -2573.3454   -2646.2939     537.8469    21.243688    28.422511 
+   300     2.3   -2573.3454   -2646.2939     537.8469    21.243688    28.422511 
    400     3.1   -2573.0942   -2641.1809    537.90867    19.827861    28.095231 
    500     3.9   -2572.3083    -2643.707      538.005    20.792348    27.845793 
-   600     4.7   -2571.6518   -2640.8182    538.12895    20.142273    27.652618 
+   600     4.6   -2571.6518   -2640.8182    538.12895    20.142273    27.652618 
-   700     5.5   -2570.5731   -2641.7027    538.24696    20.713971    27.499382 
+   700     5.4   -2570.5731   -2641.7027    538.24696    20.713971    27.499382 
-   800     6.3   -2569.3231   -2640.7761    538.33555    20.808172    27.374616 
+   800     6.2   -2569.3231   -2640.7761    538.33555    20.808172    27.374616 
-   900     7.1   -2568.1073   -2641.2144    538.42259    21.289869     27.27217 
+   900       7   -2568.1073   -2641.2144    538.42259    21.289869     27.27217 
-  1000     7.9   -2566.8774   -2641.7627    538.50252    21.807716    27.186491 
+  1000     8.7   -2566.8774   -2641.7627    538.50252    21.807716    27.186491 
-  1100     9.8   -2565.6817   -2639.3847    538.60769    21.463413     27.11518 
+  1100     9.4   -2565.6817   -2639.3847    538.60769    21.463413     27.11518 
   1200      11   -2564.5291   -2639.0021     538.6921    21.687625    27.053351 
   1300      11    -2563.046   -2636.8175    538.75291    21.483334    26.998775 
-  1400      13   -2561.7374   -2637.9846    538.75622    22.204304    26.948354 
+  1400      12   -2561.7374   -2637.9846    538.75622    22.204304    26.948354 
   1500      13   -2560.5922   -2638.0152    538.92825    22.546707    26.911016 
   1600      14   -2559.5712   -2634.9079    538.98874    21.939138    26.873272 
   1700      15   -2558.4498   -2637.4043    539.01552    22.992706     26.83788 
   1800      16   -2557.3572   -2637.6783    539.06504    23.390689    26.806789 
   1900      17   -2556.3318   -2635.4587    539.21528    23.042919    26.783029 
-  2000      17   -2555.2491   -2634.8649     539.3077    23.185278    26.759119 
+  2000      19   -2555.2491   -2634.8649     539.3077    23.185278    26.759119 
-  2100      18   -2554.0813   -2632.5651    539.34324    22.855611    26.734792 
+  2100      20   -2554.0813   -2632.5651    539.34324    22.855611    26.734792 
-  2200      19   -2552.9667   -2635.7107    539.36679    24.096274    26.711802 
+  2200      22   -2552.9667   -2635.7107    539.36679    24.096274    26.711802 
-  2300      20   -2552.2327   -2633.1401    539.45717    23.561421    26.693468 
+  2300      23   -2552.2327   -2633.1401    539.45717    23.561421    26.693468 
-  2400      20   -2551.6044   -2632.5536    539.53752    23.573606    26.676165 
+  2400      24   -2551.6044   -2632.5536    539.53752    23.573606    26.676165 
-  2500      21   -2551.1734   -2631.6954    539.62757    23.449169    26.660623 
+  2500      25   -2551.1734   -2631.6954    539.62757    23.449169    26.660623 
-  2600      22    -2550.381    -2634.669    539.66971    24.545902    26.644129 
+  2600      26    -2550.381    -2634.669    539.66971    24.545902    26.644129 
-  2700      23    -2549.624   -2633.4682    539.75068     24.41666    26.630457 
+  2700      28    -2549.624   -2633.4682    539.75068     24.41666    26.630457 
-  2800      24   -2548.8206   -2630.6519    539.80156    23.830481    26.616417 
+  2800      29   -2548.8206   -2630.6519    539.80156    23.830481    26.616417 
-  2900      25   -2547.8861   -2632.5638    539.88361    24.659393    26.604667 
+  2900      31   -2547.8861   -2632.5638    539.88361    24.659393    26.604667 
-  3000      26    -2547.084    -2627.427     539.9225    23.397054      26.5918 
+  3000      31    -2547.084    -2627.427     539.9225    23.397054      26.5918 
-  3100      27    -2546.394   -2629.4378    539.94648    24.183576    26.579016 
+  3100      32    -2546.394   -2629.4378    539.94648    24.183576    26.579016 
-  3200      27   -2545.7683   -2629.3918    540.06149    24.352372       26.571 
+  3200      33   -2545.7683   -2629.3918    540.06149    24.352372       26.571 
-  3300      29   -2545.2615   -2631.3813    540.12465    25.079335      26.5613 
+  3300      34   -2545.2615   -2631.3813    540.12465    25.079335      26.5613 
-  3400      30   -2544.6024   -2630.0895    540.12814    24.895105    26.549518 
+  3400      35   -2544.6024   -2630.0895    540.12814    24.895105    26.549518 
-  3500      31   -2543.9337   -2628.4156    540.13502    24.602369     26.53844 
+  3500      35   -2543.9337   -2628.4156    540.13502    24.602369     26.53844 
-  3600      32   -2543.3099   -2628.0721    540.25751    24.684014    26.533053 
+  3600      36   -2543.3099   -2628.0721    540.25751    24.684014    26.533053 
-  3700      33   -2542.6958   -2628.8619    540.25488    25.092829    26.522541 
+  3700      37   -2542.6958   -2628.8619    540.25488    25.092829    26.522541 
-  3800      34    -2542.218   -2630.3008     540.2971    25.651004    26.514488 
+  3800      38    -2542.218   -2630.3008     540.2971    25.651004    26.514488 
-  3900      35   -2542.2329   -2626.6554    540.40242    24.585058    26.509685 
+  3900      38   -2542.2329   -2626.6554    540.40242    24.585058    26.509685 
-  4000      36    -2542.345   -2628.0992     540.4246    24.972878    26.501556 
+  4000      39    -2542.345   -2628.0992     540.4246    24.972878    26.501556 
-  4100      36    -2542.444   -2628.9863     540.4438    25.202383    26.493668 
+  4100      40    -2542.444   -2628.9863     540.4438    25.202383    26.493668 
-  4200      37   -2542.4625   -2630.9619    540.43077    25.772324    26.484689 
+  4200      41   -2542.4625   -2630.9619    540.43077    25.772324    26.484689 
-  4300      38   -2542.4932   -2628.6896    540.46659    25.101648     26.47823 
+  4300      42   -2542.4932   -2628.6896    540.46659    25.101648     26.47823 
-  4400      39   -2542.4649   -2626.3615    540.52486    24.431935    26.473089 
+  4400      42   -2542.4649   -2626.3615    540.52486    24.431935    26.473089 
-  4500      40   -2542.3848   -2629.9464    540.56942     25.49921    26.467627 
+  4500      43   -2542.3848   -2629.9464    540.56942     25.49921    26.467627 
-  4600      40   -2542.2156   -2630.1917    540.57345    25.619915    26.460625 
+  4600      44   -2542.2156   -2630.1917    540.57345    25.619915    26.460625 
-  4700      41   -2542.0968   -2628.4423    540.65789    25.145095    26.457485 
+  4700      45   -2542.0968   -2628.4423    540.65789    25.145095    26.457485 
-  4800      42   -2541.8766   -2630.6991    540.69403    25.866389    26.452428 
+  4800      46   -2541.8766   -2630.6991    540.69403    25.866389    26.452428 
-  4900      43   -2541.7652    -2628.337    540.65021    25.210979    26.444021 
+  4900      46   -2541.7652    -2628.337    540.65021    25.210979    26.444021 
-  5000      43    -2541.667   -2627.5891    540.75066    25.021773    26.442299 
+  5000      47    -2541.667   -2627.5891    540.75066    25.021773    26.442299 
-  5100      44   -2541.4455   -2626.9354    540.74526    24.895894    26.436045 
+  5100      48   -2541.4455   -2626.9354    540.74526    24.895894    26.436045 
-  5200      45   -2541.3524   -2626.9293    540.80011     24.92126    26.432691 
+  5200      49   -2541.3524   -2626.9293    540.80011     24.92126    26.432691 
-  5300      46   -2541.4921   -2627.9353    540.85481    25.173531    26.429523 
+  5300      50   -2541.4921   -2627.9353    540.85481    25.173531    26.429523 
-  5400      47   -2541.4091   -2627.4363    540.77756    25.052378    26.420627 
+  5400      52   -2541.4091   -2627.4363    540.77756    25.052378    26.420627 
-  5500      47   -2541.2364   -2627.0322     540.8409    24.985021    26.418205 
+  5500      53   -2541.2364   -2627.0322     540.8409    24.985021    26.418205 
-  5600      48   -2541.0146   -2626.1809    540.84749    24.801661     26.41341 
+  5600      54   -2541.0146   -2626.1809    540.84749    24.801661     26.41341 
-  5700      49   -2540.7658   -2626.3892    540.83392    24.934789    26.407875 
+  5700      55   -2540.7658   -2626.3892    540.83392    24.934789    26.407875 
-  5800      50   -2540.5557   -2625.5238    540.86784     24.74395    26.404623 
+  5800      56   -2540.5557   -2625.5238    540.86784     24.74395    26.404623 
-  5900      51   -2540.2613   -2628.8094    540.88157      25.7865    26.400618 
+  5900      57   -2540.2613   -2628.8094    540.88157      25.7865    26.400618 
-  6000      52    -2540.023   -2628.3564    540.89421    25.723987     26.39671 
+  6000      57    -2540.023   -2628.3564    540.89421    25.723987     26.39671 
-  6100      54   -2539.7369   -2626.2678     540.8886    25.199056    26.392126 
+  6100      58   -2539.7369   -2626.2678     540.8886    25.199056    26.392126 
-  6200      54   -2539.4247   -2626.9787    540.88107    25.496996    26.387593 
+  6200      59   -2539.4247   -2626.9787    540.88107    25.496996    26.387593 
-  6300      56   -2539.2795   -2628.1038    540.94239    25.866954    26.386278 
+  6300      60   -2539.2795   -2628.1038    540.94239    25.866954    26.386278 
-  6400      57   -2539.2702   -2625.3721    540.99133     25.07412    26.384539 
+  6400      61   -2539.2702   -2625.3721    540.99133     25.07412    26.384539 
-  6500      57   -2539.0339   -2627.6649    541.01851    25.810661    26.381951 
+  6500      61   -2539.0339   -2627.6649    541.01851    25.810661    26.381951 
-  6600      58   -2538.7604   -2630.2595    540.93819    26.645879     26.37467 
+  6600      62   -2538.7604   -2630.2595    540.93819    26.645879     26.37467 
-  6700      59   -2538.5609   -2627.2764    541.00702    25.835243    26.374189 
+  6700      63   -2538.5609   -2627.2764    541.00702    25.835243    26.374189 
-  6800      60   -2538.4781   -2628.4908    541.04647    26.213023    26.372508 
+  6800      64   -2538.4781   -2628.4908    541.04647    26.213023    26.372508 
-  6900      60   -2538.3363   -2626.3948     541.0421    25.643922    26.368975 
+  6900      65   -2538.3363   -2626.3948     541.0421    25.643922    26.368975 
-  7000      61   -2538.1096   -2624.3062    541.07424    25.101732    26.367185 
+  7000      66   -2538.1096   -2624.3062    541.07424    25.101732    26.367185 
-  7100      62   -2538.1297   -2625.2825    541.13737    25.380157    26.366889 
+  7100      67   -2538.1297   -2625.2825    541.13737    25.380157    26.366889 
-  7200      63   -2537.9558   -2625.6952    541.11622    25.550998    26.362917 
+  7200      68   -2537.9558   -2625.6952    541.11622    25.550998    26.362917 
-  7300      64   -2537.7777   -2623.8467    541.12479    25.064554    26.360375 
+  7300      69   -2537.7777   -2623.8467    541.12479    25.064554    26.360375 
-  7400      64    -2537.691    -2626.362    541.12857    25.822305    26.357713 
+  7400      71    -2537.691    -2626.362    541.12857    25.822305    26.357713 
-  7500      65   -2537.6017   -2627.6258    541.11665    26.216328    26.354439 
+  7500      72   -2537.6017   -2627.6258    541.11665    26.216328    26.354439 
-  7600      66   -2537.5881   -2626.5336    541.09525    25.902252    26.350828 
+  7600      74   -2537.5881   -2626.5336    541.09525    25.902252    26.350828 
-  7700      67   -2537.4503   -2626.5011    541.10444    25.932897    26.348674 
+  7700      75   -2537.4503   -2626.5011    541.10444    25.932897    26.348674 
-  7800      68   -2537.4247   -2625.6606    541.16841    25.695575    26.349056 
+  7800      76   -2537.4247   -2625.6606    541.16841    25.695575    26.349056 
-  7900      68    -2537.221   -2626.6494    541.16553    26.042851    26.346524 
+  7900      77    -2537.221   -2626.6494    541.16553    26.042851    26.346524 
-  8000      69   -2536.9786   -2624.3886    541.16948    25.455068    26.344375 
+  8000      78   -2536.9786   -2624.3886    541.16948    25.455068    26.344375 
-  8100      70   -2537.0091   -2626.1267    541.19675    25.952348    26.343346 
+  8100      79   -2537.0091   -2626.1267    541.19675    25.952348    26.343346 
-  8200      71   -2536.8966   -2626.9415    541.24047    26.222385    26.343126 
+  8200      80   -2536.8966   -2626.9415    541.24047    26.222385    26.343126 
-  8300      72   -2536.7301    -2627.422    541.17563      26.4108    26.338112 
+  8300      80   -2536.7301    -2627.422    541.17563      26.4108    26.338112 
-  8400      73   -2536.5639   -2626.9772    541.22236    26.329686    26.338165 
+  8400      81   -2536.5639   -2626.9772    541.22236    26.329686    26.338165 
-  8500      74   -2536.2761   -2623.6142    541.20754    25.434125    26.335526 
+  8500      82   -2536.2761   -2623.6142    541.20754    25.434125    26.335526 
-  8600      75   -2536.1413   -2624.8573     541.2923    25.835401    26.337411 
+  8600      83   -2536.1413   -2624.8573     541.2923    25.835401    26.337411 
-  8700      76   -2535.8015   -2627.0616      541.217    26.576282    26.332188 
+  8700      85   -2535.8015   -2627.0616      541.217    26.576282    26.332188 
-  8800      77    -2535.645   -2625.4677    541.22666    26.157671     26.33083 
+  8800      86    -2535.645   -2625.4677    541.22666    26.157671     26.33083 
-  8900      78   -2535.5467   -2622.6362    541.21146    25.361737    26.328417 
+  8900      87   -2535.5467   -2622.6362    541.21146    25.361737    26.328417 
-  9000      79   -2535.5706   -2622.2805    541.23307    25.251184     26.32771 
+  9000      88   -2535.5706   -2622.2805    541.23307    25.251184     26.32771 
-  9100      79   -2535.6698     -2627.18    541.28442    26.649119    26.328389 
+  9100      89   -2535.6698     -2627.18    541.28442    26.649119    26.328389 
-  9200      80   -2535.6724   -2623.9823    541.29366    25.717136    26.327233 
+  9200      91   -2535.6724   -2623.9823    541.29366    25.717136    26.327233 
-  9300      81   -2535.4543   -2624.9706    541.21196     26.06848    26.322051 
+  9300      92   -2535.4543   -2624.9706    541.21196     26.06848    26.322051 
-  9400      82   -2535.4415    -2625.439    541.31268     26.20861    26.325088 
+  9400      93   -2535.4415    -2625.439    541.31268     26.20861    26.325088 
-  9500      83   -2535.4949   -2622.6035    541.29414    25.367306    26.322824 
+  9500      94   -2535.4949   -2622.6035    541.29414    25.367306    26.322824 
-  9600      84   -2535.6083   -2623.7154    541.32785    25.658066    26.322941 
+  9600      95   -2535.6083   -2623.7154    541.32785    25.658066    26.322941 
-  9700      85    -2535.569   -2624.6231    541.28832    25.933859    26.319815 
+  9700      96    -2535.569   -2624.6231    541.28832    25.933859    26.319815 
-  9800      86   -2535.4348    -2624.787    541.27797    26.020648    26.318031 
+  9800      96   -2535.4348    -2624.787    541.27797    26.020648    26.318031 
-  9900      87   -2535.3781   -2626.4373    541.30541    26.517775    26.317973 
+  9900      97   -2535.3781   -2626.4373    541.30541    26.517775    26.317973 
- 10000      87   -2535.4286   -2624.7326    541.30648    26.006646    26.316764 
+ 10000      98   -2535.4286   -2624.7326    541.30648    26.006646    26.316764 
-Loop time of 87.3881 on 4 procs for 10000 steps with 1440 atoms
+Loop time of 98.1594 on 4 procs for 10000 steps with 1440 atoms
 
-Pair  time (%) = 35.8411 (41.0137)
+Pair  time (%) = 36.7141 (37.4025)
-Neigh time (%) = 15.0591 (17.2324)
+Neigh time (%) = 15.5394 (15.8308)
-Comm  time (%) = 8.24589 (9.43594)
+Comm  time (%) = 14.3532 (14.6223)
-Outpt time (%) = 0.0896827 (0.102626)
+Outpt time (%) = 0.104827 (0.106793)
-Other time (%) = 28.1524 (32.2153)
+Other time (%) = 31.4479 (32.0376)
 
 Nlocal:    360 ave 360 max 360 min
 Histogram: 4 0 0 0 0 0 0 0 0 0

examples/USER/atc/thermal/no_atoms.screen

@@ -54,113 +54,113 @@ Setting up run ...
 Memory usage per processor = 0.432198 Mbytes
 Step CPU AtC[1] AtC[2] 
        0            0    38.154369           20 
-     100   0.39788795    38.998362    20.402191 
+     100   0.11462879    38.998362    20.402191 
-     200   0.49715495    39.827109    20.797116 
+     200    0.1845839    39.827109    20.797116 
-     300   0.63614702    40.638112    21.183586 
+     300   0.25418282    40.638112    21.183586 
-     400   0.73500299    41.432837    21.562299 
+     400   0.32369781    41.432837    21.562299 
-     500   0.81400895    42.212497    21.933833 
+     500   0.39167786    42.212497    21.933833 
-     600   0.88282895    42.978107    22.298671 
+     600   0.45936799    42.978107    22.298671 
-     700   0.96159506    43.730523    22.657222 
+     700     0.527143    43.730523    22.657222 
-     800    1.0302451    44.470481    23.009836 
+     800   0.59482288    44.470481    23.009836 
-     900     1.098789    45.198615    23.356816 
+     900   0.66254878    45.198615    23.356816 
-    1000     1.168026    45.915477    23.698425 
+    1000   0.73093891    45.915477    23.698425 
-    1100    1.2364819    46.621553    24.034893 
+    1100   0.80055094    46.621553    24.034893 
-    1200    1.3044651    47.317274    24.366427 
+    1200   0.86860299    47.317274    24.366427 
-    1300     1.372417    48.003024     24.69321 
+    1300   0.93647599    48.003024     24.69321 
-    1400     1.441026    48.679146    25.015404 
+    1400    1.0045848    48.679146    25.015404 
-    1500     1.509335    49.345952    25.333159 
+    1500    1.0722778    49.345952    25.333159 
-    1600    1.5777409    50.003724     25.64661 
+    1600      1.14007    50.003724     25.64661 
-    1700     1.646153    50.652719    25.955877 
+    1700     1.207752    50.652719    25.955877 
-    1800    1.7149341    51.293174    26.261075 
+    1800    1.2754109    51.293174    26.261075 
-    1900    1.7831299    51.925305    26.562306 
+    1900    1.3434579    51.925305    26.562306 
-    2000     1.852035    52.549313    26.859667 
+    2000    1.4118109    52.549313    26.859667 
-    2100     1.920368    53.165384    27.153245 
+    2100    1.4814198    53.165384    27.153245 
-    2200    1.9887819    53.773691    27.443124 
+    2200    1.5510588    53.773691    27.443124 
-    2300    2.0572631    54.374397     27.72938 
+    2300    1.6199038    54.374397     27.72938 
-    2400     2.125757    54.967653    28.012086 
+    2400    1.6877439    54.967653    28.012086 
-    2500     2.194442    55.553601     28.29131 
+    2500    1.7553878    55.553601     28.29131 
-    2600    2.3308191    56.132378    28.567116 
+    2600    1.8230689    56.132378    28.567116 
-    2700    2.4721711     56.70411    28.839565 
+    2700    1.8907149     56.70411    28.839565 
-    2800    2.6192341    57.268918    29.108715 
+    2800    1.9583709    57.268918    29.108715 
-    2900    2.9212461    57.826919     29.37462 
+    2900    2.0259929    57.826919     29.37462 
-    3000     3.060657     58.37822    29.637334 
+    3000    2.0940669     58.37822    29.637334 
-    3100    3.1685159    58.922929    29.896906 
+    3100    2.1634998    58.922929    29.896906 
-    3200     3.307039    59.461146    30.153384 
+    3200     2.232724    59.461146    30.153384 
-    3300    3.4198341    59.992968    30.406815 
+    3300     2.305177    59.992968    30.406815 
-    3400    3.4885559    60.518488    30.657243 
+    3400    2.3744619    60.518488    30.657243 
-    3500    3.5572281    61.037798     30.90471 
+    3500     2.447747    61.037798     30.90471 
-    3600    3.6255291    61.550983     31.14926 
+    3600    2.5268888    61.550983     31.14926 
-    3700    3.6938851    62.058128    31.390932 
+    3700     2.595861    62.058128    31.390932 
-    3800    3.7622211    62.559317    31.629765 
+    3800     2.664855    62.559317    31.629765 
-    3900    3.8303709    63.054627    31.865797 
+    3900    2.7341828    63.054627    31.865797 
-    4000     3.899168    63.544138    32.099064 
+    4000     2.803988    63.544138    32.099064 
-    4100       3.9677    64.027924    32.329605 
+    4100    2.8741689    64.027924    32.329605 
-    4200     4.036674     64.50606    32.557452 
+    4200    2.9436028     64.50606    32.557452 
-    4300      4.10567    64.978617    32.782641 
+    4300    3.0113389    64.978617    32.782641 
-    4400     4.174649    65.445666    33.005206 
+    4400    3.0791719    65.445666    33.005206 
-    4500    4.2437871    65.907277    33.225178 
+    4500    3.1467938    65.907277    33.225178 
-    4600    4.3127871    66.363516    33.442591 
+    4600    3.2145889    66.363516    33.442591 
-    4700    4.3814931    66.814451    33.657477 
+    4700    3.2822988    66.814451    33.657477 
-    4800     4.450135    67.260145    33.869865 
+    4800     3.350215    67.260145    33.869865 
-    4900    4.5189929    67.700665    34.079787 
+    4900     3.418087    67.700665    34.079787 
-    5000    4.5888259    68.136071    34.287272 
+    5000    3.4861388    68.136071    34.287272 
-    5100     4.657429    68.566425    34.492351 
+    5100    3.5558589    68.566425    34.492351 
-    5200     4.726038     68.99179    34.695051 
+    5200    3.6254158     68.99179    34.695051 
-    5300    4.7942791    69.412224    34.895401 
+    5300    3.6951809    69.412224    34.895401 
-    5400    4.8625271    69.827786     35.09343 
+    5400    3.7646308    69.827786     35.09343 
-    5500    4.9309821    70.238534    35.289165 
+    5500    3.8342359    70.238534    35.289165 
-    5600     4.999454    70.644525    35.482634 
+    5600     3.904511    70.644525    35.482634 
-    5700    5.0681629    71.045816    35.673862 
+    5700    3.9738488    71.045816    35.673862 
-    5800    5.1366611    71.442462    35.862877 
+    5800     4.043252    71.442462    35.862877 
-    5900    5.2050209    71.834517    36.049704 
+    5900    4.1124709    71.834517    36.049704 
-    6000     5.274147    72.222037     36.23437 
+    6000    4.1823008    72.222037     36.23437 
-    6100    5.3424091    72.605073      36.4169 
+    6100    4.2515349    72.605073      36.4169 
-    6200    5.4106631    72.983679    36.597318 
+    6200    4.3209798    72.983679    36.597318 
-    6300     5.478775    73.357906     36.77565 
+    6300    4.3902938    73.357906     36.77565 
-    6400    5.5468211    73.727806    36.951919 
+    6400     4.459739    73.727806    36.951919 
-    6500     5.614938    74.093429     37.12615 
+    6500    4.5290308    74.093429     37.12615 
-    6600    5.6830611    74.454825    37.298367 
+    6600    4.5981529    74.454825    37.298367 
-    6700     5.751189    74.812042    37.468594 
+    6700    4.6673598    74.812042    37.468594 
-    6800    5.8190451    75.165131    37.636852 
+    6800    4.7366168    75.165131    37.636852 
-    6900    5.8927989    75.514139    37.803166 
+    6900    4.8059418    75.514139    37.803166 
-    7000     5.961446    75.859112    37.967557 
+    7000    4.8758919    75.859112    37.967557 
-    7100    6.0310919    76.200099    38.130048 
+    7100    4.9459519    76.200099    38.130048 
-    7200      6.09936    76.537145    38.290662 
+    7200    5.0157299    76.537145    38.290662 
-    7300     6.167551    76.870297     38.44942 
+    7300    5.0852959    76.870297     38.44942 
-    7400    6.2362411    77.199598    38.606343 
+    7400    5.1549008    77.199598    38.606343 
-    7500     6.305141    77.525095    38.761453 
+    7500    5.2244508    77.525095    38.761453 
-    7600    6.3739901     77.84683     38.91477 
+    7600    5.2941248     77.84683     38.91477 
-    7700    6.4428191    78.164848    39.066317 
+    7700     5.364023    78.164848    39.066317 
-    7800     6.511667    78.479192    39.216112 
+    7800    5.4336998    78.479192    39.216112 
-    7900    6.5907071    78.789904    39.364176 
+    7900    5.5032659    78.789904    39.364176 
-    8000     6.724232    79.097027     39.51053 
+    8000     5.573447    79.097027     39.51053 
-    8100    6.8225391    79.400601    39.655193 
+    8100     5.643106    79.400601    39.655193 
-    8200     6.900687    79.700668    39.798185 
+    8200    5.7110238    79.700668    39.798185 
-    8300    6.9988041    79.997268    39.939525 
+    8300    5.7790339    79.997268    39.939525 
-    8400    7.0969059    80.290442    40.079232 
+    8400    5.8469439    80.290442    40.079232 
-    8500     7.195164    80.580229    40.217325 
+    8500    5.9146979    80.580229    40.217325 
-    8600      7.30323    80.866668    40.353823 
+    8600     5.982461    80.866668    40.353823 
-    8700    7.3811481    81.149798    40.488744 
+    8700     6.050133    81.149798    40.488744 
-    8800    7.4793019    81.429658    40.622106 
+    8800    6.1176929    81.429658    40.622106 
-    8900    7.5473211    81.706285    40.753928 
+    8900    6.1854048    81.706285    40.753928 
-    9000     7.615984    81.979716    40.884227 
+    9000    6.2535899    81.979716    40.884227 
-    9100    7.6846321    82.249989    41.013021 
+    9100    6.3234138    82.249989    41.013021 
-    9200    7.7531769    82.517139    41.140327 
+    9200    6.3926919    82.517139    41.140327 
-    9300     7.821454    82.781204    41.266162 
+    9300    6.4604199    82.781204    41.266162 
-    9400     7.889782    83.042218    41.390544 
+    9400     6.528173    83.042218    41.390544 
-    9500     7.958111    83.300217     41.51349 
+    9500     6.596005    83.300217     41.51349 
-    9600    8.0263691    83.555236    41.635014 
+    9600     6.663847    83.555236    41.635014 
-    9700    8.0946791    83.807309    41.755136 
+    9700    6.7315619    83.807309    41.755136 
-    9800     8.163152    84.056471    41.873869 
+    9800    6.7992108    84.056471    41.873869 
-    9900     8.231528    84.302754    41.991231 
+    9900     6.866823    84.302754    41.991231 
-   10000    8.3004131    84.546192    42.107238 
+   10000    6.9349709    84.546192    42.107238 
-Loop time of 8.30076 on 4 procs for 10000 steps with 0 atoms
+Loop time of 6.93531 on 4 procs for 10000 steps with 0 atoms
 
 Pair  time (%) = 0 (0)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 0.00620985 (0.0748106)
+Comm  time (%) = 0.00582391 (0.0839748)
-Outpt time (%) = 0.0488294 (0.588252)
+Outpt time (%) = 0.0374462 (0.539936)
-Other time (%) = 8.24572 (99.3369)
+Other time (%) = 6.89204 (99.3761)
 
 Nlocal:    0 ave 0 max 0 min
 Histogram: 4 0 0 0 0 0 0 0 0 0
@@ -187,14 +187,14 @@ Setting up run ...
 Memory usage per processor = 0.432198 Mbytes
 Step CPU AtC[1] AtC[2] 
    10000            0    84.546192    42.107238 
-   10001 0.00083208084    38.154369           20 
+   10001 0.00071501732    38.154369           20 
-Loop time of 0.00115949 on 4 procs for 1 steps with 0 atoms
+Loop time of 0.00103927 on 4 procs for 1 steps with 0 atoms
 
 Pair  time (%) = 0 (0)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 7.15256e-07 (0.0616871)
+Comm  time (%) = 7.15256e-07 (0.0688231)
-Outpt time (%) = 0.000325739 (28.0934)
+Outpt time (%) = 0.000323892 (31.1654)
-Other time (%) = 0.000833035 (71.845)
+Other time (%) = 0.00071466 (68.7658)
 
 Nlocal:    0 ave 0 max 0 min
 Histogram: 4 0 0 0 0 0 0 0 0 0
@@ -229,113 +229,113 @@ Setting up run ...
 Memory usage per processor = 0.432198 Mbytes
 Step CPU AtC[1] AtC[2] 
        0            0    38.154369           20 
-     100  0.074691057    38.293317    20.125706 
+     100  0.076074839    38.293317    20.125706 
-     200   0.14964104    38.432963    20.241114 
+     200    0.1522069    38.432963    20.241114 
-     300   0.22440195     38.57261    20.348568 
+     300   0.22843981     38.57261    20.348568 
-     400   0.29957914    38.712256     20.45016 
+     400   0.30468678    38.712256     20.45016 
-     500   0.37440896    38.851902    20.547358 
+     500   0.38089895    38.851902    20.547358 
-     600   0.44927001    38.991549    20.641205 
+     600   0.45691895    38.991549    20.641205 
-     700    0.5244031    39.131195    20.732446 
+     700   0.53290701    39.131195    20.732446 
-     800   0.59940791    39.270841    20.821625 
+     800   0.60884285    39.270841    20.821625 
-     900   0.67445707    39.410488     20.90914 
+     900   0.68481588    39.410488     20.90914 
-    1000   0.75037408    39.550134     20.99529 
+    1000   0.76182985    39.550134     20.99529 
-    1100   0.82606006     39.68978    21.080301 
+    1100   0.83828998     39.68978    21.080301 
-    1200   0.90129113    39.829426    21.164346 
+    1200   0.91473579    39.829426    21.164346 
-    1300   0.97653103    39.969071    21.247561 
+    1300   0.99128985    39.969071    21.247561 
-    1400    1.0517421    40.108714    21.330051 
+    1400     1.067837    40.108714    21.330051 
-    1500    1.1269631    40.248357    21.411904 
+    1500     1.144305    40.248357    21.411904 
-    1600     1.202002    40.387997    21.493188 
+    1600     1.220814    40.387997    21.493188 
-    1700    1.2770131    40.527634     21.57396 
+    1700    1.3460829    40.527634     21.57396 
-    1800     1.352093    40.667266    21.654269 
+    1800    1.4901478    40.667266    21.654269 
-    1900     1.427525    40.806892    21.734154 
+    1900    1.6355999    40.806892    21.734154 
-    2000    1.5030839    40.946511    21.813649 
+    2000    1.7307289    40.946511    21.813649 
-    2100    1.5779941     41.08612    21.892782 
+    2100    1.8862939     41.08612    21.892782 
-    2200     1.652709    41.225716    21.971578 
+    2200     1.962333    41.225716    21.971578 
-    2300    1.7274911    41.365298    22.050059 
+    2300    2.0690398    41.365298    22.050059 
-    2400     1.802295    41.504861    22.128243 
+    2400    2.2077909    41.504861    22.128243 
-    2500    1.8770111    41.644403    22.206146 
+    2500    2.3623838    41.644403    22.206146 
-    2600     1.951659     41.78392    22.283782 
+    2600     2.515028     41.78392    22.283782 
-    2700     2.026412    41.923408    22.361164 
+    2700    2.5907788    41.923408    22.361164 
-    2800    2.1010699    42.062861    22.438302 
+    2800    2.6765089    42.062861    22.438302 
-    2900    2.1756341    42.202276    22.515205 
+    2900    2.8341849    42.202276    22.515205 
-    3000     2.251014    42.341647    22.591883 
+    3000    2.9874878    42.341647    22.591883 
-    3100     2.326412    42.480969    22.668342 
+    3100    3.0990129    42.480969    22.668342 
-    3200     2.401233    42.620236    22.744588 
+    3200     3.264015    42.620236    22.744588 
-    3300    2.4762599    42.759443    22.820628 
+    3300     3.380873    42.759443    22.820628 
-    3400    2.5513301    42.898584    22.896465 
+    3400    3.4845309    42.898584    22.896465 
-    3500     2.626359    43.037652    22.972105 
+    3500    3.6312158    43.037652    22.972105 
-    3600     2.701442    43.176641    23.047551 
+    3600    3.7271318    43.176641    23.047551 
-    3700     2.776989    43.315544    23.122806 
+    3700     3.985971    43.315544    23.122806 
-    3800    2.8522229    43.454355    23.197872 
+    3800    5.0941939    43.454355    23.197872 
-    3900    2.9273891    43.593068    23.272753 
+    3900    5.1732399    43.593068    23.272753 
-    4000     3.003252    43.731674    23.347449 
+    4000    5.2487998    43.731674    23.347449 
-    4100     3.078357    43.870169    23.421963 
+    4100     5.324991    43.870169    23.421963 
-    4200    3.1538751    44.008544    23.496296 
+    4200     5.401243    44.008544    23.496296 
-    4300     3.229089    44.146792    23.570449 
+    4300    5.4774609    44.146792    23.570449 
-    4400     3.361537    44.284907    23.644422 
+    4400     5.552043    44.284907    23.644422 
-    4500    3.5169501    44.422882    23.718217 
+    4500    5.6262848    44.422882    23.718217 
-    4600    3.6510451     44.56071    23.791833 
+    4600    5.7005498     44.56071    23.791833 
-    4700     3.726042    44.698385    23.865272 
+    4700    5.7747719    44.698385    23.865272 
-    4800     3.800982    44.835898    23.938532 
+    4800     5.848984    44.835898    23.938532 
-    4900     3.876025    44.973245    24.011614 
+    4900    5.9230728    44.973245    24.011614 
-    5000    3.9521041    45.110417    24.084519 
+    5000    5.9977889    45.110417    24.084519 
-    5100     4.057178    45.247409    24.157245 
+    5100    6.0736229    45.247409    24.157245 
-    5200    4.1521881    45.384214    24.229793 
+    5200    6.1493709    45.384214    24.229793 
-    5300    4.2873821    45.520826    24.302161 
+    5300    6.2251818    45.520826    24.302161 
-    5400     4.385608    45.657238     24.37435 
+    5400    6.3005898    45.657238     24.37435 
-    5500    4.4707391    45.793445     24.44636 
+    5500    6.3759918    45.793445     24.44636 
-    5600    4.5758271     45.92944    24.518189 
+    5600    6.4513278     45.92944    24.518189 
-    5700    4.6706221    46.065217    24.589837 
+    5700    6.5265918    46.065217    24.589837 
-    5800     4.765465    46.200772    24.661303 
+    5800    6.6019599    46.200772    24.661303 
-    5900     4.880121    46.336097    24.732587 
+    5900     6.677186    46.336097    24.732587 
-    6000     4.975982    46.471189    24.803688 
+    6000    6.7530448    46.471189    24.803688 
-    6100     5.120806     46.60604    24.874606 
+    6100    6.8270528     46.60604    24.874606 
-    6200     5.215425    46.740647     24.94534 
+    6200    6.9009979    46.740647     24.94534 
-    6300    5.3100591    46.875004    25.015889 
+    6300    7.0231998    46.875004    25.015889 
-    6400     5.444972    47.009107    25.086252 
+    6400    7.1829929    47.009107    25.086252 
-    6500    5.5396199     47.14295    25.156429 
+    6500    7.3444738     47.14295    25.156429 
-    6600    5.6142759    47.276528     25.22642 
+    6600    7.5504129    47.276528     25.22642 
-    6700     5.739603    47.409838    25.296223 
+    6700    7.6255069    47.409838    25.296223 
-    6800    5.8447909    47.542875    25.365838 
+    6800    7.7007158    47.542875    25.365838 
-    6900     5.919903    47.675634    25.435265 
+    6900    7.7758038    47.675634    25.435265 
-    7000    6.0255911    47.808113    25.504502 
+    7000    7.8515868    47.808113    25.504502 
-    7100      6.15065    47.940306     25.57355 
+    7100     7.927228    47.940306     25.57355 
-    7200    6.2253611    48.072209    25.642407 
+    7200    8.0028038    48.072209    25.642407 
-    7300    6.3149979     48.20382    25.711073 
+    7300    8.0783899     48.20382    25.711073 
-    7400     6.389462    48.335135    25.779548 
+    7400    8.1538808    48.335135    25.779548 
-    7500    6.5141521     48.46615    25.847831 
+    7500     8.229435     48.46615    25.847831 
-    7600    6.6492481    48.596861    25.915922 
+    7600     8.305023    48.596861    25.915922 
-    7700     6.724153    48.727267     25.98382 
+    7700    8.3801959    48.727267     25.98382 
-    7800    7.0480061    48.857363    26.051525 
+    7800    8.4552078    48.857363    26.051525 
-    7900    7.1936171    48.987147    26.119036 
+    7900    8.5301738    48.987147    26.119036 
-    8000     7.355957    49.116615    26.186353 
+    8000    8.6058118    49.116615    26.186353 
-    8100    7.5015841    49.245766    26.253475 
+    8100    8.6809649    49.245766    26.253475 
-    8200    7.6583509    49.374597    26.320403 
+    8200    8.7561569    49.374597    26.320403 
-    8300    7.7631471    49.503104    26.387136 
+    8300     8.831187    49.503104    26.387136 
-    8400    7.8379819    49.631286    26.453674 
+    8400    8.9062328    49.631286    26.453674 
-    8500    7.9124291    49.759141    26.520016 
+    8500     8.981437    49.759141    26.520016 
-    8600     7.986696    49.886666    26.586162 
+    8600    9.0564759    49.886666    26.586162 
-    8700    8.0611801    50.013859    26.652112 
+    8700    9.1316409    50.013859    26.652112 
-    8800     8.165652    50.140719    26.717866 
+    8800     9.206903    50.140719    26.717866 
-    8900    8.2601151    50.267243    26.783423 
+    8900    9.2820458    50.267243    26.783423 
-    9000    8.3655519    50.393429    26.848784 
+    9000    9.3581579    50.393429    26.848784 
-    9100    8.4629769    50.519276    26.913949 
+    9100    9.4342389    50.519276    26.913949 
-    9200    8.5374889    50.644783    26.978916 
+    9200     9.510057    50.644783    26.978916 
-    9300      8.61202    50.769947    27.043687 
+    9300    9.5856919    50.769947    27.043687 
-    9400    8.6865401    50.894768     27.10826 
+    9400    9.6612899    50.894768     27.10826 
-    9500    8.8111451    51.019243    27.172637 
+    9500    9.7367978    51.019243    27.172637 
-    9600    8.8857729    51.143372    27.236816 
+    9600     9.812305    51.143372    27.236816 
-    9700     8.960433    51.267153    27.300799 
+    9700    9.8879259    51.267153    27.300799 
-    9800    9.0351319    51.390586    27.364584 
+    9800     9.963516    51.390586    27.364584 
-    9900    9.1097481    51.513669    27.428173 
+    9900    10.039112    51.513669    27.428173 
-   10000      9.18536    51.636401    27.491564 
+   10000     10.11524    51.636401    27.491564 
-Loop time of 9.18571 on 4 procs for 10000 steps with 0 atoms
+Loop time of 10.1156 on 4 procs for 10000 steps with 0 atoms
 
 Pair  time (%) = 0 (0)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 0.00622296 (0.0677461)
+Comm  time (%) = 0.00623894 (0.0616765)
-Outpt time (%) = 0.0682393 (0.742885)
+Outpt time (%) = 0.0329583 (0.325817)
-Other time (%) = 9.11125 (99.1894)
+Other time (%) = 10.0764 (99.6125)
 
 Nlocal:    0 ave 0 max 0 min
 Histogram: 4 0 0 0 0 0 0 0 0 0

examples/USER/atc/two_temperature/bar1d_ttm.screen

@@ -424,13 +424,13 @@ Step Temp E_pair E_mol TotEng Press
     3980    27.430392   -6402.8753            0    -6120.378    -907.1389 
     3990    27.280815   -6400.7088            0   -6119.7519   -902.24647 
     4000    27.271626    -6399.937            0   -6119.0747   -900.07961 
-Loop time of 105.478 on 4 procs for 4000 steps with 3456 atoms
+Loop time of 96.2912 on 4 procs for 4000 steps with 3456 atoms
 
-Pair  time (%) = 37.2541 (35.3192)
+Pair  time (%) = 36.8754 (38.2957)
-Neigh time (%) = 16.1295 (15.2918)
+Neigh time (%) = 15.6221 (16.2238)
-Comm  time (%) = 9.43063 (8.94083)
+Comm  time (%) = 6.87021 (7.13482)
-Outpt time (%) = 0.251205 (0.238158)
+Outpt time (%) = 0.153298 (0.159203)
-Other time (%) = 42.4128 (40.21)
+Other time (%) = 36.7702 (38.1865)
 
 Nlocal:    864 ave 864 max 864 min
 Histogram: 4 0 0 0 0 0 0 0 0 0

examples/USER/atc/two_temperature/cutout.screen

@@ -30,7 +30,7 @@ boundary  f f p
 #write_restart cutout.rst
 
 pair_style lj/cut 13.5
-read_data cutout.data
+read_data cutout.init
 Reading data file ...
   orthogonal box = (-43.24 -32.43 0) to (43.24 32.43 16.215)
   2 by 2 by 1 MPI processor grid
@@ -66,13 +66,13 @@ Step Temp E_pair E_mol TotEng Press
      160    13.938224   -1802.0525            0   -1800.2382   -11790.033 
      180     12.23396      -1802.7            0   -1801.1076   -11276.872 
      200     11.42006   -1803.1286            0   -1801.6421   -10730.804 
-Loop time of 0.502778 on 4 procs for 200 steps with 1008 atoms
+Loop time of 0.514382 on 4 procs for 200 steps with 1008 atoms
 
-Pair  time (%) = 0.237499 (47.2372)
+Pair  time (%) = 0.238952 (46.4543)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 0.253378 (50.3956)
+Comm  time (%) = 0.259618 (50.4718)
-Outpt time (%) = 0.000604033 (0.120139)
+Outpt time (%) = 0.000905037 (0.175946)
-Other time (%) = 0.0112978 (2.24707)
+Other time (%) = 0.0149068 (2.89801)
 
 Nlocal:    252 ave 504 max 0 min
 Histogram: 2 0 0 0 0 0 0 0 0 2
@@ -131,13 +131,13 @@ Step Temp E_pair E_mol TotEng Press
      960     5.061993   -1802.6395            0   -1801.9806   -9381.0823 
      980    7.6242849   -1802.9731            0   -1801.9807   -9319.9173 
     1000     10.04544   -1803.2677            0   -1801.9601   -9298.5324 
-Loop time of 2.04672 on 4 procs for 800 steps with 1008 atoms
+Loop time of 2.07208 on 4 procs for 800 steps with 1008 atoms
 
-Pair  time (%) = 0.97197 (47.4891)
+Pair  time (%) = 0.973289 (46.9716)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 1.03118 (50.3822)
+Comm  time (%) = 1.04691 (50.5246)
-Outpt time (%) = 0.00185549 (0.0906569)
+Outpt time (%) = 0.00283754 (0.136942)
-Other time (%) = 0.0417113 (2.03796)
+Other time (%) = 0.0490429 (2.36684)
 
 Nlocal:    252 ave 504 max 0 min
 Histogram: 2 0 0 0 0 0 0 0 0 2
@@ -207,23 +207,23 @@ Setting up run ...
 Memory usage per processor = 52.1308 Mbytes
 Step CPU AtC[1] AtC[2] AtC[3] AtC[4] 
     1000            0 7.5905384e-06    13.650794 1.7918648e-05           30 
-    1020   0.33080316 8.0867497e-06    14.386397 0.00011143616    168.06236 
+    1020   0.33889794 8.0867497e-06    14.386397 0.00011143616    168.06236 
-    1040   0.65827703 8.2236256e-06    14.569133 0.00020569969    308.34605 
+    1040   0.67509794 8.2236256e-06    14.569133 0.00020569969    308.34605 
-    1060     0.984514 7.9547417e-06    14.139358 0.00029996263    448.62886 
+    1060     1.018688 7.9547417e-06    14.139358 0.00029996263    448.62886 
-    1080    1.3105199  7.47106e-06    13.387177 0.00039422497    588.91078 
+    1080     1.357929  7.47106e-06    13.387177 0.00039422497    588.91078 
-    1100     1.637655 6.9291851e-06    12.597525 0.00048848671    729.19182 
+    1100    1.6985869 6.9291851e-06    12.597525 0.00048848671    729.19182 
-    1120     1.964129 6.4666101e-06    11.970788 0.00058274785    869.47196 
+    1120    2.0350089 6.4666101e-06    11.970788 0.00058274785    869.47196 
-    1140     2.290158 6.1269287e-06    11.536337 0.0006770084    1009.7512 
+    1140     2.379997 6.1269287e-06    11.536337 0.0006770084    1009.7512 
-    1160    2.6155221 5.9463401e-06    11.304155 0.00077126834    1150.0296 
+    1160    2.7185371 5.9463401e-06    11.304155 0.00077126834    1150.0296 
-    1180     2.941644 5.7757317e-06    11.035914 0.0008655277     1290.307 
+    1180    3.0583279 5.7757317e-06    11.035914 0.0008655277     1290.307 
-    1200    3.2674952 5.6534832e-06    10.819941 0.00095978645    1430.5836 
+    1200    3.3986571 5.6534832e-06    10.819941 0.00095978645    1430.5836 
-Loop time of 3.27024 on 4 procs for 200 steps with 1008 atoms
+Loop time of 3.40151 on 4 procs for 200 steps with 1008 atoms
 
-Pair  time (%) = 0.373692 (11.4271)
+Pair  time (%) = 0.383495 (11.2742)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 0.390792 (11.9499)
+Comm  time (%) = 0.410931 (12.0808)
-Outpt time (%) = 0.0358569 (1.09646)
+Outpt time (%) = 0.0370863 (1.09029)
-Other time (%) = 2.4699 (75.5265)
+Other time (%) = 2.57 (75.5546)
 
 Nlocal:    252 ave 504 max 0 min
 Histogram: 2 0 0 0 0 0 0 0 0 2
@@ -246,23 +246,23 @@ Setting up run ...
 Memory usage per processor = 52.1308 Mbytes
 Step CPU AtC[1] AtC[2] AtC[3] AtC[4] 
     1200            0 5.6534832e-06    10.819941 0.00095978645    1430.5836 
-    1220   0.33050895 5.6247016e-06    10.745001 0.0009597804    1430.5746 
+    1220   0.33995414 5.6247016e-06    10.745001 0.0009597804    1430.5746 
-    1240   0.65727401 5.6705058e-06     10.77004 0.00095977436    1430.5656 
+    1240    0.6798811 5.6705058e-06     10.77004 0.00095977436    1430.5656 
-    1260   0.98301888 5.9348763e-06    11.132668 0.00095976831    1430.5566 
+    1260    1.0217681 5.9348763e-06    11.132668 0.00095976831    1430.5566 
-    1280     1.308939 6.3878919e-06    11.792006 0.00095976227    1430.5477 
+    1280    1.3635101 6.3878919e-06    11.792006 0.00095976227    1430.5477 
-    1300    1.6347151 6.8588119e-06    12.489994 0.00095975623    1430.5387 
+    1300     1.701472 6.8588119e-06    12.489994 0.00095975623    1430.5387 
-    1320    1.9612989 7.3682728e-06    13.289603 0.00095975019    1430.5297 
+    1320    2.0435491 7.3682728e-06    13.289603 0.00095975019    1430.5297 
-    1340    2.2869849 7.8680354e-06    14.125224 0.00095974416    1430.5207 
+    1340    2.3805511 7.8680354e-06    14.125224 0.00095974416    1430.5207 
-    1360     2.611145 8.1759187e-06    14.694182 0.00095973813    1430.5117 
+    1360    2.7158742 8.1759187e-06    14.694182 0.00095973813    1430.5117 
-    1380    2.9367969 8.187909e-06    14.802618 0.0009597321    1430.5028 
+    1380    3.0575681 8.187909e-06    14.802618 0.0009597321    1430.5028 
-    1400    3.2621989 7.7666161e-06    14.187723 0.00095972607    1430.4938 
+    1400    3.3946111 7.7666161e-06    14.187723 0.00095972607    1430.4938 
-Loop time of 3.2649 on 4 procs for 200 steps with 1008 atoms
+Loop time of 3.39733 on 4 procs for 200 steps with 1008 atoms
 
-Pair  time (%) = 0.370451 (11.3465)
+Pair  time (%) = 0.381928 (11.242)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 0.385387 (11.8039)
+Comm  time (%) = 0.41063 (12.0869)
-Outpt time (%) = 0.0357532 (1.09508)
+Outpt time (%) = 0.0367097 (1.08055)
-Other time (%) = 2.47331 (75.7545)
+Other time (%) = 2.56806 (75.5906)
 
 Nlocal:    252 ave 504 max 0 min
 Histogram: 2 0 0 0 0 0 0 0 0 2

examples/USER/atc/two_temperature/gaussianIC_ttm.screen

@@ -146,13 +146,13 @@ Step Temp PotEng AtC[2] AtC[4]
      380    17.078663   -6501.3555    20.478377    21.401648 
      390    16.828211   -6498.6205    20.179895    21.393129 
      400    16.644766   -6496.5243    19.968603      21.3825 
-Loop time of 9.70202 on 4 procs for 400 steps with 3456 atoms
+Loop time of 12.4544 on 4 procs for 400 steps with 3456 atoms
 
-Pair  time (%) = 3.57557 (36.8539)
+Pair  time (%) = 3.86317 (31.0185)
-Neigh time (%) = 1.52964 (15.7662)
+Neigh time (%) = 1.69422 (13.6034)
-Comm  time (%) = 0.507245 (5.22824)
+Comm  time (%) = 1.2364 (9.92742)
-Outpt time (%) = 0.0138204 (0.142449)
+Outpt time (%) = 0.0159944 (0.128423)
-Other time (%) = 4.07574 (42.0092)
+Other time (%) = 5.64463 (45.3223)
 
 Nlocal:    864 ave 864 max 864 min
 Histogram: 4 0 0 0 0 0 0 0 0 0

examples/USER/atc/two_temperature/in.cutout

@@ -35,7 +35,7 @@ boundary  f f p
 #write_restart cutout.rst
 
 pair_style lj/cut 13.5
-read_data cutout.data
+read_data cutout.init
 group   internal region FREE
 group   ghost subtract all internal
 

examples/USER/atc/two_temperature/in.uniform_exchange

@@ -18,7 +18,7 @@ lattice         fcc 5.405 origin 0.25 0.25 0.25
 
 pair_style  lj/cut 13.5
 
-read_data   uniform_exchange_init.data
+read_data   uniform_exchange.init
 
 region    simRegion block -12 12 -3 3 -3 3
 region     feRegion block -12 12 -3 3 -3 3

examples/USER/atc/two_temperature/in.uniform_heating

@@ -7,7 +7,7 @@ boundary	f p p
 # create domain
 #lattice	type reduced density rho* = 4*(sigma/a)^3, where N=4 for fcc, s = 3.405 A (Wagner) and a = 5.25 A (Ashcroft & Mermin, p. 70)
 pair_style	lj/cut 13.5
-read_data	uniform_heating_init.data
+read_data	uniform_heating.init
 lattice         fcc 5.405 origin 0.25 0.25 0.25
 region		mdRegion block   -8 8 -3 3 -3 3
 region		mdInternal block -6 6 -3 3 -3 3

examples/USER/atc/two_temperature/no_atoms.screen

@@ -54,33 +54,33 @@ Setting up run ...
 Memory usage per processor = 0.432198 Mbytes
 Step CPU AtC[1] AtC[2] AtC[3] AtC[4] 
        0            0     59.94586           20    1.7847722    21.567177 
-      20  0.093083858     59.95972     20.00454     1.770575     21.52456 
+      20   0.21672893     59.95972     20.00454     1.770575     21.52456 
-      40   0.18600297     59.97247    20.008795    1.7578608    21.370605 
+      40   0.43919897     59.97247    20.008795    1.7578608    21.370605 
-      60   0.27392006    59.983888    20.012606    1.7464745    21.232182 
+      60   0.53408194    59.983888    20.012606    1.7464745    21.232182 
-      80   0.35980105    59.994113    20.016019    1.7362775    21.108216 
+      80   0.62097001    59.994113    20.016019    1.7362775    21.108216 
-     100   0.44574904     60.00327    20.019076    1.7271457    20.997198 
+     100   0.70748687     60.00327    20.019076    1.7271457    20.997198 
-     120   0.53172183     60.01147    20.021814    1.7189676    20.897776 
+     120   0.80425286     60.01147    20.021814    1.7189676    20.897776 
-     140   0.61740303    60.018815    20.024266    1.7116438    20.808739 
+     140   0.89065695    60.018815    20.024266    1.7116438    20.808739 
-     160   0.70277095    60.025391    20.026462    1.7050849    20.729002 
+     160   0.97753191    60.025391    20.026462    1.7050849    20.729002 
-     180   0.78847384    60.031281    20.028429    1.6992111    20.657594 
+     180    1.0638988    60.031281    20.028429    1.6992111    20.657594 
-     200   0.87403202    60.036556    20.030191    1.6939509    20.593644 
+     200    1.1503758    60.036556    20.030191    1.6939509    20.593644 
-     220   0.95922804     60.04128    20.031768    1.6892401    20.536374 
+     220      1.29213     60.04128    20.031768    1.6892401    20.536374 
-     240    1.0445669    60.045511    20.033181    1.6850213    20.485086 
+     240    2.5613449    60.045511    20.033181    1.6850213    20.485086 
-     260    1.1309168    60.049299    20.034447    1.6812432    20.439154 
+     260    2.7046199    60.049299    20.034447    1.6812432    20.439154 
-     280     1.214602    60.052692    20.035581    1.6778597    20.398021 
+     280    2.7889409    60.052692    20.035581    1.6778597    20.398021 
-     300    1.3014228     60.05573    20.036596    1.6748297    20.361184 
+     300    2.8733959     60.05573    20.036596    1.6748297    20.361184 
-     320     1.386945    60.058451    20.037506    1.6721161    20.328194 
+     320    2.9569099    60.058451    20.037506    1.6721161    20.328194 
-     340    1.4716001    60.060888     20.03832    1.6696859    20.298651 
+     340     3.039948    60.060888     20.03832    1.6696859    20.298651 
-     360    1.5543559    60.063071     20.03905    1.6675096    20.272193 
+     360       3.1222    60.063071     20.03905    1.6675096    20.272193 
-     380    1.6401329    60.065025    20.039703    1.6655606    20.248499 
+     380    3.2058489    60.065025    20.039703    1.6655606    20.248499 
-     400    1.7226529    60.066775    20.040289    1.6638152    20.227279 
+     400     3.286515    60.066775    20.040289    1.6638152    20.227279 
-Loop time of 1.72338 on 4 procs for 400 steps with 0 atoms
+Loop time of 3.28723 on 4 procs for 400 steps with 0 atoms
 
 Pair  time (%) = 0 (0)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000303209 (0.0175938)
+Comm  time (%) = 0.000370324 (0.0112655)
-Outpt time (%) = 0.0183306 (1.06364)
+Outpt time (%) = 0.0192412 (0.585331)
-Other time (%) = 1.70475 (98.9188)
+Other time (%) = 3.26761 (99.4034)
 
 Nlocal:    0 ave 0 max 0 min
 Histogram: 4 0 0 0 0 0 0 0 0 0
@@ -113,33 +113,33 @@ Setting up run ...
 Memory usage per processor = 0.432198 Mbytes
 Step CPU AtC[1] AtC[2] AtC[3] AtC[4] 
      400            0    60.066775    20.040289    1.6638152    20.227279 
-     420  0.095864058    60.074057    20.042563    1.7526734    21.206964 
+     420  0.094398975    60.074057    20.042563    1.7526734    21.206964 
-     440   0.19254804     60.08642    20.046435    1.7697616    21.398727 
+     440   0.18896198     60.08642    20.046435    1.7697616    21.398727 
-     460   0.28919888    60.099602    20.050578    1.7726213     21.43082 
+     460    0.2839601    60.099602    20.050578    1.7726213     21.43082 
-     480   0.38318396    60.112889    20.054768    1.7731138    21.436346 
+     480     0.378968    60.112889    20.054768    1.7731138    21.436346 
-     500   0.47909498    60.126162    20.058968    1.7732124    21.437452 
+     500   0.47374201    60.126162    20.058968    1.7732124    21.437452 
-     520   0.57548499    60.139402    20.063168    1.7732452    21.437821 
+     520   0.56813097    60.139402    20.063168    1.7732452    21.437821 
-     540   0.67198586    60.152606    20.067367     1.773267    21.438066 
+     540   0.66245413    60.152606    20.067367     1.773267    21.438066 
-     560   0.76845694    60.165773    20.071564    1.7732869    21.438289 
+     560   0.75669718    60.165773    20.071564    1.7732869    21.438289 
-     580   0.86489606    60.178904    20.075757    1.7733063    21.438507 
+     580   0.85141897    60.178904    20.075757    1.7733063    21.438507 
-     600   0.95867586    60.191997    20.079946    1.7733256    21.438723 
+     600   0.94680715    60.191997    20.079946    1.7733256    21.438723 
-     620     1.052397    60.205055    20.084131    1.7733447    21.438937 
+     620     1.041806    60.205055    20.084131    1.7733447    21.438937 
-     640    1.1451309    60.218075     20.08831    1.7733637     21.43915 
+     640     1.136368    60.218075     20.08831    1.7733637     21.43915 
-     660     1.239929     60.23106    20.092484    1.7733825    21.439362 
+     660    1.2311029     60.23106    20.092484    1.7733825    21.439362 
-     680     1.336427    60.244008    20.096653    1.7734013    21.439572 
+     680     1.345823    60.244008    20.096653    1.7734013    21.439572 
-     700     1.432924    60.256919    20.100815    1.7734199    21.439781 
+     700      1.53423    60.256919    20.100815    1.7734199    21.439781 
-     720    1.5294719    60.269795     20.10497    1.7734384    21.439989 
+     720    2.0052781    60.269795     20.10497    1.7734384    21.439989 
-     740    1.6261199    60.282635    20.109119    1.7734568    21.440195 
+     740    2.0997751    60.282635    20.109119    1.7734568    21.440195 
-     760    1.7227199    60.295439     20.11326    1.7734751      21.4404 
+     760     2.194618    60.295439     20.11326    1.7734751      21.4404 
-     780    1.8193939    60.308207    20.117395    1.7734932    21.440604 
+     780    2.2894011    60.308207    20.117395    1.7734932    21.440604 
-     800    1.9161029    60.320939    20.121522    1.7735113    21.440807 
+     800     2.384608    60.320939    20.121522    1.7735113    21.440807 
-Loop time of 1.91684 on 4 procs for 400 steps with 0 atoms
+Loop time of 2.38533 on 4 procs for 400 steps with 0 atoms
 
 Pair  time (%) = 0 (0)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 0.00028652 (0.0149475)
+Comm  time (%) = 0.000333786 (0.0139933)
-Outpt time (%) = 0.0183779 (0.958762)
+Outpt time (%) = 0.0292544 (1.22643)
-Other time (%) = 1.89817 (99.0263)
+Other time (%) = 2.35574 (98.7596)
 
 Nlocal:    0 ave 0 max 0 min
 Histogram: 4 0 0 0 0 0 0 0 0 0
@@ -161,33 +161,33 @@ Setting up run ...
 Memory usage per processor = 0.432198 Mbytes
 Step CPU AtC[1] AtC[2] AtC[3] AtC[4] 
      800            0    60.320939    20.121522    1.7735113    21.440807 
-     820  0.094342947    60.326208    20.123317    1.6666305     20.24139 
+     820  0.094553947    60.326208    20.123317    1.6666305     20.24139 
-     840   0.18799996    60.326191    20.123452    1.6491438    20.045155 
+     840   0.18939185    60.326191    20.123452    1.6491438    20.045155 
-     860   0.28284502    60.325301    20.123302    1.6462322    20.012481 
+     860   0.28435683    60.325301    20.123302    1.6462322    20.012481 
-     880   0.37942195    60.324267    20.123096    1.6457454    20.007018 
+     880   0.37931991    60.324267    20.123096    1.6457454    20.007018 
-     900   0.47597599    60.323212    20.122873    1.6456621    20.006083 
+     900   0.47424889    60.323212    20.122873    1.6456621    20.006083 
-     920    0.5715971    60.322156    20.122641    1.6456459    20.005902 
+     920   0.56907797    60.322156    20.122641    1.6456459    20.005902 
-     940   0.66542196    60.321102    20.122402     1.645641    20.005846 
+     940   0.66369987    60.321102    20.122402     1.645641    20.005846 
-     960   0.75967312    60.320051    20.122158     1.645638    20.005813 
+     960   0.75868583    60.320051    20.122158     1.645638    20.005813 
-     980   0.85646296    60.319003    20.121908    1.6456354    20.005783 
+     980   0.85378599    60.319003    20.121908    1.6456354    20.005783 
-    1000   0.95331907    60.317957    20.121654    1.6456328    20.005754 
+    1000   0.94844198    60.317957    20.121654    1.6456328    20.005754 
-    1020     1.049902    60.316914    20.121396    1.6456303    20.005726 
+    1020    1.0428619    60.316914    20.121396    1.6456303    20.005726 
-    1040    1.1454291    60.315874    20.121135    1.6456279    20.005699 
+    1040    1.1369109    60.315874    20.121135    1.6456279    20.005699 
-    1060    1.2420609    60.314837    20.120871    1.6456255    20.005672 
+    1060     1.230839    60.314837    20.120871    1.6456255    20.005672 
-    1080    1.3387589    60.313803    20.120603    1.6456231    20.005645 
+    1080     1.324636    60.313803    20.120603    1.6456231    20.005645 
-    1100    1.4359031    60.312771    20.120334    1.6456208    20.005619 
+    1100    1.4191129    60.312771    20.120334    1.6456208    20.005619 
-    1120    1.5327749    60.311742    20.120061    1.6456185    20.005593 
+    1120    1.5130708    60.311742    20.120061    1.6456185    20.005593 
-    1140    1.6294301    60.310716    20.119787    1.6456162    20.005568 
+    1140    1.6070728    60.310716    20.119787    1.6456162    20.005568 
-    1160    1.7249069    60.309693    20.119511     1.645614    20.005543 
+    1160     1.701164    60.309693    20.119511     1.645614    20.005543 
-    1180    1.8187959    60.308673    20.119234    1.6456118    20.005519 
+    1180    1.7951388    60.308673    20.119234    1.6456118    20.005519 
-    1200    1.9112771    60.307655    20.118954    1.6456097    20.005495 
+    1200    1.8894219    60.307655    20.118954    1.6456097    20.005495 
-Loop time of 1.91197 on 4 procs for 400 steps with 0 atoms
+Loop time of 1.89014 on 4 procs for 400 steps with 0 atoms
 
 Pair  time (%) = 0 (0)
 Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000288725 (0.0151009)
+Comm  time (%) = 0.000364244 (0.0192707)
-Outpt time (%) = 0.0183105 (0.957682)
+Outpt time (%) = 0.0191811 (1.0148)
-Other time (%) = 1.89337 (99.0272)
+Other time (%) = 1.87059 (98.9659)
 
 Nlocal:    0 ave 0 max 0 min
 Histogram: 4 0 0 0 0 0 0 0 0 0

examples/USER/atc/two_temperature/restart.screen

@@ -28,13 +28,13 @@ Step Temp E_pair E_mol TotEng Press
      800    16.671491   -6503.8814            0   -6332.1868   -1228.9533 
      900    16.671491    -6505.846            0   -6334.1514   -1235.4657 
     1000    16.671491   -6504.4261            0   -6332.7314   -1231.2716 
-Loop time of 21.6885 on 4 procs for 1000 steps with 3456 atoms
+Loop time of 23.4272 on 4 procs for 1000 steps with 3456 atoms
 
-Pair  time (%) = 8.96213 (41.3221)
+Pair  time (%) = 9.36357 (39.9688)
-Neigh time (%) = 3.83331 (17.6744)
+Neigh time (%) = 3.93938 (16.8154)
-Comm  time (%) = 1.81188 (8.35411)
+Comm  time (%) = 2.73969 (11.6945)
-Outpt time (%) = 0.000838339 (0.00386537)
+Outpt time (%) = 0.0506954 (0.216396)
-Other time (%) = 7.08033 (32.6456)
+Other time (%) = 7.33384 (31.3049)
 
 Nlocal:    864 ave 864 max 864 min
 Histogram: 4 0 0 0 0 0 0 0 0 0
@@ -76,13 +76,13 @@ Step Temp E_pair E_mol TotEng Press
     1800    21.314998   -6465.4549            0   -6245.9382   -1104.9574 
     1900    21.353208   -6458.9075            0   -6238.9973   -1085.5335 
     2000    21.394021    -6453.327            0   -6232.9964    -1069.954 
-Loop time of 50.0521 on 4 procs for 2000 steps with 3456 atoms
+Loop time of 49.0651 on 4 procs for 2000 steps with 3456 atoms
 
-Pair  time (%) = 18.3171 (36.5961)
+Pair  time (%) = 18.3817 (37.4639)
-Neigh time (%) = 7.84265 (15.669)
+Neigh time (%) = 7.85155 (16.0023)
-Comm  time (%) = 3.58356 (7.15965)
+Comm  time (%) = 3.80993 (7.76504)
-Outpt time (%) = 0.0244664 (0.0488819)
+Outpt time (%) = 0.00193298 (0.00393962)
-Other time (%) = 20.2843 (40.5264)
+Other time (%) = 19.02 (38.7648)
 
 Nlocal:    864 ave 864 max 864 min
 Histogram: 4 0 0 0 0 0 0 0 0 0
@@ -137,13 +137,13 @@ Step Temp E_pair E_mol TotEng Press
     1800    27.343301   -6410.2665            0   -6128.6661   -928.15556 
     1900    27.586019   -6407.6536            0   -6123.5535   -917.44798 
     2000    27.450662   -6401.9839            0   -6119.2778   -903.28749 
-Loop time of 52.4423 on 4 procs for 2000 steps with 3456 atoms
+Loop time of 46.7856 on 4 procs for 2000 steps with 3456 atoms
 
-Pair  time (%) = 18.6275 (35.52)
+Pair  time (%) = 17.9989 (38.471)
-Neigh time (%) = 7.95142 (15.1622)
+Neigh time (%) = 7.6469 (16.3446)
-Comm  time (%) = 4.52928 (8.6367)
+Comm  time (%) = 2.80464 (5.99468)
-Outpt time (%) = 0.00900048 (0.0171626)
+Outpt time (%) = 0.00892645 (0.0190795)
-Other time (%) = 21.325 (40.6639)
+Other time (%) = 18.3262 (39.1707)
 
 Nlocal:    864 ave 864 max 864 min
 Histogram: 4 0 0 0 0 0 0 0 0 0

examples/USER/atc/two_temperature/uniform_exchange.screen

@@ -67,13 +67,13 @@ Step PotEng Temp AtC[2] AtC[4]
      480   -6591.7933    19.843386           20           30 
      490   -6589.9573    19.837677           20           30 
      500   -6587.2689    19.832888           20           30 
-Loop time of 9.58745 on 4 procs for 500 steps with 3456 atoms
+Loop time of 9.73246 on 4 procs for 500 steps with 3456 atoms
 
-Pair  time (%) = 4.79318 (49.9943)
+Pair  time (%) = 4.82022 (49.5273)
-Neigh time (%) = 2.06719 (21.5615)
+Neigh time (%) = 2.1062 (21.6409)
-Comm  time (%) = 0.506811 (5.2862)
+Comm  time (%) = 0.575479 (5.91299)
-Outpt time (%) = 0.00355291 (0.037058)
+Outpt time (%) = 0.00457436 (0.047001)
-Other time (%) = 2.21671 (23.121)
+Other time (%) = 2.22599 (22.8718)
 
 Nlocal:    864 ave 864 max 864 min
 Histogram: 4 0 0 0 0 0 0 0 0 0
@@ -595,13 +595,13 @@ Step PotEng Temp AtC[2] AtC[4]
     5480   -6538.0259    25.322264    25.372916    25.302183 
     5490   -6538.1544      25.3361    25.386454    25.302798 
     5500   -6536.8742    25.212636    25.393996    25.303497 
-Loop time of 127.046 on 4 procs for 5000 steps with 3456 atoms
+Loop time of 113.484 on 4 procs for 5000 steps with 3456 atoms
 
-Pair  time (%) = 50.4994 (39.749)
+Pair  time (%) = 47.9073 (42.2152)
-Neigh time (%) = 22.1389 (17.4259)
+Neigh time (%) = 21.0072 (18.5112)
-Comm  time (%) = 8.53682 (6.71948)
+Comm  time (%) = 4.75303 (4.18829)
-Outpt time (%) = 0.271518 (0.213716)
+Outpt time (%) = 0.0703849 (0.062022)
-Other time (%) = 45.5992 (35.8919)
+Other time (%) = 39.7458 (35.0233)
 
 Nlocal:    864 ave 864 max 864 min
 Histogram: 4 0 0 0 0 0 0 0 0 0

examples/USER/atc/two_temperature/uniform_heating.screen

@@ -5,7 +5,7 @@ boundary	f p p
 # create domain
 #lattice	type reduced density rho* = 4*(sigma/a)^3, where N=4 for fcc, s = 3.405 A (Wagner) and a = 5.25 A (Ashcroft & Mermin, p. 70)
 pair_style	lj/cut 13.5
-read_data	uniform_heating_init.data
+read_data	uniform_heating.init
 Reading data file ...
   orthogonal box = (-43.24 -16.215 -16.215) to (43.24 16.215 16.215)
   4 by 1 by 1 MPI processor grid
@@ -52,17 +52,17 @@ Setting up run ...
 Memory usage per processor = 52.5067 Mbytes
 Step CPU PotEng TotEng Temp AtC[1] AtC[2] 
        0            0   -4406.6687   -4200.7544    29.995658    206.60693           20 
-     100    1.3325791   -4258.7421   -4155.7253    15.006513    206.60693           20 
+     100    2.8438239   -4258.7421   -4155.7253    15.006513    206.60693           20 
-     200    2.6486051   -4317.7651   -4214.7483    15.006513    206.60693           20 
+     200     4.753485   -4317.7651   -4214.7483    15.006513    206.60693           20 
-     300    3.9597011   -4308.7092   -4205.6924    15.006513    206.60693           20 
+     300    6.1143401   -4308.7092   -4205.6924    15.006513    206.60693           20 
-     400    5.2682781   -4305.0489   -4202.0322    15.006513    206.60693           20 
+     400    7.4910901   -4305.0489   -4202.0322    15.006513    206.60693           20 
-Loop time of 5.26857 on 4 procs for 400 steps with 2304 atoms
+Loop time of 7.4914 on 4 procs for 400 steps with 2304 atoms
 
-Pair  time (%) = 2.31049 (43.8542)
+Pair  time (%) = 2.53297 (33.8117)
-Neigh time (%) = 0.985664 (18.7084)
+Neigh time (%) = 1.11307 (14.858)
-Comm  time (%) = 0.475472 (9.02469)
+Comm  time (%) = 1.14751 (15.3177)
-Outpt time (%) = 0.0012936 (0.0245532)
+Outpt time (%) = 0.00149006 (0.0198902)
-Other time (%) = 1.49565 (28.3881)
+Other time (%) = 2.69636 (35.9928)
 
 Nlocal:    576 ave 576 max 576 min
 Histogram: 4 0 0 0 0 0 0 0 0 0
@@ -101,23 +101,23 @@ Setting up run ...
 Memory usage per processor = 54.7588 Mbytes
 Step CPU PotEng TotEng Temp AtC[1] AtC[2] 
        0            0   -4305.0489   -4202.0322    15.006513    206.60693           20 
-     100    1.4715371   -4284.0298    -4161.843    17.799025     245.0222    23.187441 
+     100    1.5343108   -4284.0298    -4161.843    17.799025     245.0222    23.187441 
-     200     2.933769   -4271.7421   -4126.3033    21.186144    291.62707    27.054401 
+     200    3.0329528   -4271.7421   -4126.3033    21.186144    291.62707    27.054401 
-     300    4.3956921   -4252.1549   -4092.7431    23.221609     319.6337    29.378203 
+     300     4.551013   -4252.1549   -4092.7431    23.221609     319.6337    29.378203 
-     400    6.0637021   -4243.1541   -4066.5034    25.732803    354.18694    32.245198 
+     400    6.0637488   -4243.1541   -4066.5034    25.732803    354.18694    32.245198 
-     500     7.543499   -4220.6621   -4038.0194    26.605675    366.20291    33.242203 
+     500     7.588115   -4220.6621   -4038.0194    26.605675    366.20291    33.242203 
-     600     9.032043   -4216.5541   -4017.5256    28.992598    399.04557    35.967267 
+     600    9.1019678   -4216.5541   -4017.5256    28.992598    399.04557    35.967267 
-     700    11.389319   -4214.2511   -3996.8158    31.673922     435.9421    39.028693 
+     700    10.791688   -4214.2511   -3996.8158    31.673922     435.9421    39.028693 
-     800    13.271666   -4198.8979   -3978.4057    32.119215    442.05328    39.535758 
+     800    12.306653   -4198.8979   -3978.4057    32.119215    442.05328    39.535758 
-     900    15.191497   -4186.3755   -3963.2872      32.4974    447.23922    39.966052 
+     900    15.032845   -4186.3755   -3963.2872      32.4974    447.23922    39.966052 
-    1000     16.70467   -4182.9374   -3949.4046    34.018855    468.17471    41.703139 
+    1000    16.660335   -4182.9374   -3949.4046    34.018855    468.17471    41.703139 
-Loop time of 16.705 on 4 procs for 1000 steps with 2304 atoms
+Loop time of 16.6606 on 4 procs for 1000 steps with 2304 atoms
 
-Pair  time (%) = 5.95934 (35.6741)
+Pair  time (%) = 6.05064 (36.317)
-Neigh time (%) = 2.55454 (15.2921)
+Neigh time (%) = 2.53237 (15.1997)
-Comm  time (%) = 1.71944 (10.293)
+Comm  time (%) = 1.74134 (10.4518)
-Outpt time (%) = 0.0443344 (0.265396)
+Outpt time (%) = 0.00644922 (0.0387094)
-Other time (%) = 6.4273 (38.4754)
+Other time (%) = 6.32982 (37.9927)
 
 Nlocal:    576 ave 576 max 576 min
 Histogram: 4 0 0 0 0 0 0 0 0 0