diff --git a/doc/src/Fortran.rst b/doc/src/Fortran.rst index 10947bfef9..d20c9d1df5 100644 --- a/doc/src/Fortran.rst +++ b/doc/src/Fortran.rst @@ -47,7 +47,8 @@ Fortran code in order to uses the Fortran interface. A working example can be found together with equivalent examples in C and C++ in the ``examples/COUPLE/simple`` folder of the LAMMPS distribution. -.. admonitions:: Fortran compiler compatibility +.. admonition:: Fortran compiler compatibility + :class: note A fully Fortran 2003 compatible Fortran compiler is required. This means that currently only GNU Fortran 9 and later are diff --git a/doc/src/neb.rst b/doc/src/neb.rst index 4703cc7f60..a959eee01b 100644 --- a/doc/src/neb.rst +++ b/doc/src/neb.rst @@ -8,7 +8,7 @@ Syntax .. parsed-literal:: - neb etol ftol N1 N2 Nevery file-style arg keyword + neb etol ftol N1 N2 Nevery file-style arg keyword values * etol = stopping tolerance for energy (energy units) * ftol = stopping tolerance for force (force units) @@ -29,7 +29,15 @@ Syntax *none* arg = no argument all replicas assumed to already have their initial coords -* keyword = *verbose* or *terse* +* zero or more keyword/value pairs may be appended +* keyword = *verbosity* + + .. parsed-literal:: + + *verbosity* value = *verbose* or *default* or *terse* + *verbose* = very detailed per-replica output + *default* = some per-replica output + *terse* = only global state output Examples """""""" @@ -304,12 +312,26 @@ and restart files. When running with multiple partitions (each of which is a replica in this case), the print-out to the screen and master log.lammps file -contains a line of output, printed once every *Nevery* timesteps. It -contains the timestep, the maximum force per replica, the maximum -force per atom (in any replica), potential gradients in the initial, -final, and climbing replicas, the forward and backward energy -barriers, the total reaction coordinate (RDT), and the normalized -reaction coordinate and potential energy of each replica. +contains a line of output, printed once every *Nevery* timesteps. The +amount of information printed in this line can be selected with the +*verbosity* keyword. Available options are *terse*, *default*, and +*verbose*. + +With the *terse* setting, it contains the timestep, the maximum force of +a replica, the maximum force per atom (in any replica), potential +gradients in the initial, final, and climbing replicas, the forward and +backward energy barriers, the total reaction coordinate (RDT). + +With the *default* setting, additionally the normalized +reaction coordinate and potential energy of each replica are printed. + +With the *verbose* setting, additional per-replica properties are +printed: the "path angle" (pathangle), the angle between the 3N-length +tangent vector and the 3N-length force vector at image *i* +(angletangrad), the angle between the 3N-length energy gradient vector +of replica *i* and that of replica *i*\ +1 (anglegrad), the norm of the +energy gradient (gradV), the the two-norm of the 3N-length force vector +(RepForce), and the maximum force component of any atom (MaxAtomForce). The "maximum force per replica" is the two-norm of the 3N-length force vector for the atoms in each replica, maximized across replicas, which @@ -332,28 +354,21 @@ the fix neb command. The forward (reverse) energy barrier is the potential energy of the highest replica minus the energy of the first (last) replica. -Supplementary information for all replicas can be printed out by adding -the *verbose* keyword. This information include the following. The -"path angle" (pathangle) for the replica i which is the angle between -the 3N-length vectors :math:`(R_{i-1} - R_i)` and :math:`(R_{i+1} - -R_i)` (where :math:`R_i` is the atomic coordinates of replica *i*). A -"path angle" of 180 indicates that replicas *i*-1, *i* and *i*+1 are -aligned. "angletangrad" is the angle between the 3N-length tangent -vector and the 3N-length force vector at image *i*. The tangent vector -is calculated as in :ref:`(HenkelmanA) ` for all -intermediate replicas and at R2 - R1 and RM - RM-1 for the first and -last replica, respectively. "anglegrad" is the angle between the -3N-length energy gradient vector of replica *i* and that of replica -*i*+1. It is not defined for the final replica and reads nan. gradV is -the norm of the energy gradient of image *i* (:math:`\nabla V`). -ReplicaForce is the two-norm of the 3N-length force vector (including -nudging forces) for replica *i*. MaxAtomForce is the maximum force -component of any atom in replica *i*. - -Alternatively, a restricted print out can be obtained by adding the -*terse* keyword, which omits per-replica information. This typically -fits on one line of a command terminal, aiding visual inspection of -an ongoing NEB calculation. +The "path angle" (pathangle) for the replica i which is the angle +between the 3N-length vectors :math:`(R_{i-1} - R_i)` and +:math:`(R_{i+1} - R_i)` (where :math:`R_i` is the atomic coordinates of +replica *i*). A "path angle" of 180 indicates that replicas *i*\ -1, *i* +and *i*\ +1 are aligned. "angletangrad" is the angle between the +3N-length tangent vector and the 3N-length force vector at image +*i*. The tangent vector is calculated as in :ref:`(HenkelmanA) +` for all intermediate replicas and at R2 - R1 and RM - RM-1 +for the first and last replica, respectively. "anglegrad" is the angle +between the 3N-length energy gradient vector of replica *i* and that of +replica *i*\ +1. It is not defined for the final replica and reads nan. +gradV is the norm of the energy gradient of image *i* (:math:`\nabla +V`). ReplicaForce is the two-norm of the 3N-length force vector +(including nudging forces) for replica *i*. MaxAtomForce is the maximum +force component of any atom in replica *i*. When a NEB calculation does not converge properly, the supplementary information can help understanding what is going wrong. For instance @@ -435,7 +450,7 @@ Related commands Default """"""" -none +*verbosity* = *default* ---------- diff --git a/examples/neb/log.14Jan23.neb.hop1.end.g++.4 b/examples/neb/log.14Jan23.neb.hop1.end.g++.4 new file mode 100644 index 0000000000..b9dcc3cdd9 --- /dev/null +++ b/examples/neb/log.14Jan23.neb.hop1.end.g++.4 @@ -0,0 +1,11 @@ +LAMMPS (22 Dec 2022) +Running on 4 partitions of processors + Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 RD3 PE3 RD4 PE4 + 0 229.26196 21515.76 2.9774577 4.4127369 233.11559 0.023301843 0.0224626 1.4763579 0 -3.048332 0.33333333 -3.0250302 0.66666667 -3.0291888 1 -3.0474928 + 100 0.11027532 0.0072949206 3.0967938 0.024201563 0.38551033 0.0017583261 0.0021866943 1.7710358 0 -3.0483469 0.31192818 -3.0465886 0.61093022 -3.0466143 1 -3.0487752 + 130 0.09954083 0.0056973977 3.0927626 0.015664388 0.37491833 0.0017573704 0.0021913201 1.7713726 0 -3.048342 0.31428487 -3.0465846 0.61762817 -3.0466296 1 -3.048776 +Climbing replica = 2 + Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 RD3 PE3 RD4 PE4 + 130 0.37838747 0.12267051 3.0927626 0.015664388 0.37491833 0.0017573704 0.0021913201 1.7713726 0 -3.048342 0.31428487 -3.0465846 0.61762817 -3.0466296 1 -3.048776 + 230 0.14827532 0.015635771 3.1230352 0.0083310795 0.14070676 0.0018353858 0.0022776729 1.769345 0 -3.0483349 0.39530832 -3.0464995 0.64330942 -3.046694 1 -3.0487772 + 279 0.099842536 0.0074295981 3.1400424 0.0068603912 0.095180758 0.0018424455 0.0022860594 1.7685036 0 -3.0483338 0.41228692 -3.0464914 0.65522525 -3.0467282 1 -3.0487775 diff --git a/examples/neb/log.14Jan23.neb.hop1.end.g++.8 b/examples/neb/log.14Jan23.neb.hop1.end.g++.8 new file mode 100644 index 0000000000..bb31e10924 --- /dev/null +++ b/examples/neb/log.14Jan23.neb.hop1.end.g++.8 @@ -0,0 +1,10 @@ +LAMMPS (22 Dec 2022) +Running on 8 partitions of processors + Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 RD3 PE3 RD4 PE4 RD5 PE5 RD6 PE6 RD7 PE7 RD8 PE8 + 0 353.31221 52709.758 2.9774577 4.4127369 354.16808 0.035499368 0.034660125 1.4763579 0 -3.048332 0.14285714 -3.0450092 0.28571429 -3.0318848 0.42857143 -3.0128327 0.57142857 -3.0157894 0.71428571 -3.0354827 0.85714286 -3.0458819 1 -3.0474928 + 100 0.18371802 0.016897952 3.0181603 0.026618267 0.11111596 0.0018567895 0.0022827846 1.8009397 0 -3.0483491 0.13062498 -3.0471842 0.26462893 -3.0466755 0.40763124 -3.0464923 0.53986455 -3.0465208 0.68351825 -3.0468184 0.81489539 -3.0476023 1 -3.0487751 + 182 0.099603091 0.0039050116 3.0068142 0.010832038 0.074630455 0.001848721 0.0022882994 1.8108868 0 -3.0483371 0.13698322 -3.0471393 0.27599082 -3.0466464 0.41841798 -3.0464884 0.55670019 -3.046546 0.69926219 -3.0469046 0.83686246 -3.0478727 1 -3.0487767 +Climbing replica = 4 + Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 RD3 PE3 RD4 PE4 RD5 PE5 RD6 PE6 RD7 PE7 RD8 PE8 + 182 0.093479786 0.0046539741 3.0068142 0.010832038 0.074630455 0.001848721 0.0022882994 1.8108868 0 -3.0483371 0.13698322 -3.0471393 0.27599082 -3.0466464 0.41841798 -3.0464884 0.55670019 -3.046546 0.69926219 -3.0469046 0.83686246 -3.0478727 1 -3.0487767 + 183 0.093479786 0.0046539741 3.0068142 0.010832038 0.074630455 0.001848721 0.0022882994 1.8108868 0 -3.0483371 0.13698322 -3.0471393 0.27599082 -3.0466464 0.41841798 -3.0464884 0.55670019 -3.046546 0.69926219 -3.0469046 0.83686246 -3.0478727 1 -3.0487767 diff --git a/examples/neb/log.14Jan23.neb.hop1.g++.4 b/examples/neb/log.14Jan23.neb.hop1.g++.4 new file mode 100644 index 0000000000..8e48a7c9a4 --- /dev/null +++ b/examples/neb/log.14Jan23.neb.hop1.g++.4 @@ -0,0 +1,9 @@ +LAMMPS (22 Dec 2022) +Running on 4 partitions of processors + Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 RD3 PE3 RD4 PE4 + 0 4327.2753 7542371.4 0.082169072 4.9967651 4514.5424 0.42933428 0.42323635 1.8941131 0 -3.0535948 0.33333333 -2.6242605 0.66666667 -2.7623811 1 -3.0474969 + 87 0.095951502 0.0027794936 0.005588927 0.065110105 0.12467831 0.0071014928 0.0022798007 2.3003372 0 -3.0535967 0.32435271 -3.0473127 0.62805027 -3.0464952 1 -3.048775 +Climbing replica = 3 + Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 RD3 PE3 RD4 PE4 + 87 0.14137277 0.012340886 0.005588927 0.065110105 0.12467831 0.0071014928 0.0022798007 2.3003372 0 -3.0535967 0.32435271 -3.0473127 0.62805027 -3.0464952 1 -3.048775 + 124 0.099583263 0.0073851506 0.0044220372 0.023873795 0.091308308 0.0071061754 0.0022863931 2.308121 0 -3.0535968 0.32223905 -3.0473329 0.61673898 -3.0464906 1 -3.048777 diff --git a/examples/neb/log.14Jan23.neb.hop1.g++.8 b/examples/neb/log.14Jan23.neb.hop1.g++.8 new file mode 100644 index 0000000000..43b5325f34 --- /dev/null +++ b/examples/neb/log.14Jan23.neb.hop1.g++.8 @@ -0,0 +1,10 @@ +LAMMPS (22 Dec 2022) +Running on 8 partitions of processors + Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 RD3 PE3 RD4 PE4 RD5 PE5 RD6 PE6 RD7 PE7 RD8 PE8 + 0 12172.47 48315818 0.082169072 4.9967651 12254.987 1.1034547 1.0973568 1.8941131 0 -3.0535948 0.14285714 -3.0398884 0.28571429 -2.8426874 0.42857143 -1.9501401 0.57142857 -2.1439119 0.71428571 -2.9187789 0.85714286 -3.0422538 1 -3.0474969 + 100 0.14433533 0.0056834028 0.0051714625 0.047051976 0.11774619 0.0071018066 0.002280994 2.3772214 0 -3.0535967 0.12651739 -3.0512933 0.26516133 -3.0480936 0.41814034 -3.0467867 0.55534109 -3.0464949 0.69779433 -3.0465932 0.83399724 -3.0472934 1 -3.0487759 + 147 0.098667494 0.0031400895 0.0040851637 0.017209593 0.096695061 0.007103925 0.002284434 2.3892288 0 -3.0535968 0.13266908 -3.051146 0.27206276 -3.0479976 0.42113052 -3.046774 0.55968697 -3.0464929 0.7017833 -3.0466074 0.8397451 -3.0473745 1 -3.0487774 +Climbing replica = 5 + Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 RD3 PE3 RD4 PE4 RD5 PE5 RD6 PE6 RD7 PE7 RD8 PE8 + 147 0.10065405 0.0077673218 0.0040851637 0.017209593 0.096695061 0.007103925 0.002284434 2.3892288 0 -3.0535968 0.13266908 -3.051146 0.27206276 -3.0479976 0.42113052 -3.046774 0.55968697 -3.0464929 0.7017833 -3.0466074 0.8397451 -3.0473745 1 -3.0487774 + 150 0.099859382 0.0075603521 0.0040615957 0.016809825 0.096007238 0.0071040699 0.0022845963 2.3894645 0 -3.0535969 0.13277764 -3.0511437 0.27216411 -3.0479964 0.42112067 -3.0467741 0.55997348 -3.0464928 0.70181216 -3.0466076 0.83985415 -3.0473761 1 -3.0487774 diff --git a/examples/neb/log.14Jan23.neb.hop2.g++.4 b/examples/neb/log.14Jan23.neb.hop2.g++.4 new file mode 100644 index 0000000000..c608a35ca8 --- /dev/null +++ b/examples/neb/log.14Jan23.neb.hop2.g++.4 @@ -0,0 +1,9 @@ +LAMMPS (22 Dec 2022) +Running on 4 partitions of processors + Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 RD3 PE3 RD4 PE4 + 0 14.104748 108.56876 0.1227071 4.999238 8.2087606 0.0018276223 0.00064050211 0.98401186 0 -3.0514921 0.33333333 -3.0496673 0.66666667 -3.0496645 1 -3.050305 + 46 0.049691778 0.001449144 0.0041836599 0.0070455894 0.94610709 0.0014279446 0.0014276971 1.1698782 0 -3.0514942 0.3026746 -3.0502925 0.63457326 -3.0500662 1 -3.0514939 +Climbing replica = 3 + Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 RD3 PE3 RD4 PE4 + 46 0.94646532 0.8692782 0.0041836599 0.0070455894 0.94610709 0.0014279446 0.0014276971 1.1698782 0 -3.0514942 0.3026746 -3.0502925 0.63457326 -3.0500662 1 -3.0514939 + 88 0.042941386 0.00046017358 0.0021155242 0.0031463438 0.0095074767 0.0016016953 0.0016016258 1.1725045 0 -3.0514943 0.26292929 -3.0504854 0.50610293 -3.0498926 1 -3.0514943 diff --git a/examples/neb/log.14Jan23.neb.hop2.g++.8 b/examples/neb/log.14Jan23.neb.hop2.g++.8 new file mode 100644 index 0000000000..65f071d8b4 --- /dev/null +++ b/examples/neb/log.14Jan23.neb.hop2.g++.8 @@ -0,0 +1,9 @@ +LAMMPS (22 Dec 2022) +Running on 8 partitions of processors + Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 RD3 PE3 RD4 PE4 RD5 PE5 RD6 PE6 RD7 PE7 RD8 PE8 + 0 15.805883 137.15721 0.1227071 4.999238 15.828539 0.0021830032 0.00099588309 0.98401186 0 -3.0514921 0.14285714 -3.0509383 0.28571429 -3.049949 0.42857143 -3.0493091 0.57142857 -3.0493602 0.71428571 -3.0498345 0.85714286 -3.0502192 1 -3.050305 + 73 0.049714315 0.0011853232 0.0036385263 0.0057874304 0.079285231 0.0016005788 0.001600399 1.2115403 0 -3.0514942 0.13043211 -3.0512538 0.25481496 -3.0505642 0.37535798 -3.0500676 0.49844851 -3.0498936 0.63571599 -3.0500698 0.80272589 -3.0508376 1 -3.051494 +Climbing replica = 5 + Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 RD3 PE3 RD4 PE4 RD5 PE5 RD6 PE6 RD7 PE7 RD8 PE8 + 73 0.079737673 0.0060506501 0.0036385263 0.0057874304 0.079285231 0.0016005788 0.001600399 1.2115403 0 -3.0514942 0.13043211 -3.0512538 0.25481496 -3.0505642 0.37535798 -3.0500676 0.49844851 -3.0498936 0.63571599 -3.0500698 0.80272589 -3.0508376 1 -3.051494 + 82 0.046923812 0.00207513 0.0033938491 0.0054082765 0.046102157 0.0016015266 0.0016013694 1.2125153 0 -3.0514942 0.13012408 -3.0512565 0.25462869 -3.0505663 0.37576663 -3.0500667 0.50363184 -3.0498927 0.63838032 -3.0500776 0.80516707 -3.0508541 1 -3.0514941 diff --git a/examples/neb/log.14Jan23.neb.sivac.g++.4 b/examples/neb/log.14Jan23.neb.sivac.g++.4 new file mode 100644 index 0000000000..b2e5250229 --- /dev/null +++ b/examples/neb/log.14Jan23.neb.sivac.g++.4 @@ -0,0 +1,18 @@ +LAMMPS (22 Dec 2022) +Running on 4 partitions of processors + Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 RD3 PE3 RD4 PE4 + 0 7.5525391 2.671788 0.16683659 7.5525391 7.5525391 1.5383951 0 1.6207355 0 -2213.3343 0.33333333 -2212.7428 0.66666667 -2212.2247 1 -2211.7959 + 10 0.24005275 0.0013324036 0.036483049 0.24005275 0.68351722 0.42916118 0.41794425 1.6989349 0 -2213.3365 0.32909183 -2212.9587 0.65386736 -2212.9073 1 -2213.3253 + 20 0.07940898 0.00026889621 0.024706844 0.07940898 0.71637784 0.41387872 0.41157886 1.7343662 0 -2213.3369 0.32478734 -2212.9621 0.65348766 -2212.923 1 -2213.3346 + 30 0.094973706 6.994258e-05 0.015145947 0.035267404 0.7535772 0.40072717 0.40024605 1.7504612 0 -2213.3372 0.32705584 -2212.9584 0.65894506 -2212.9365 1 -2213.3367 + 40 0.027727472 1.9827557e-05 0.011618173 0.022562656 0.76133752 0.39614635 0.39591731 1.7547519 0 -2213.3373 0.32873163 -2212.9562 0.66124255 -2212.9411 1 -2213.337 + 50 0.019429351 9.0662903e-06 0.0087135562 0.015391975 0.76952681 0.39274846 0.3926388 1.7578616 0 -2213.3373 0.33022595 -2212.9543 0.66307279 -2212.9446 1 -2213.3372 + 60 0.018992557 2.6317454e-06 0.005342608 0.0086165759 0.777596 0.38936859 0.38933361 1.7610433 0 -2213.3374 0.33187549 -2212.9523 0.66497619 -2212.948 1 -2213.3373 + 63 0.0097571737 1.6189866e-06 0.0047788465 0.0076143824 0.77864965 0.38888882 0.3888615 1.7615283 0 -2213.3374 0.33212054 -2212.952 0.66525325 -2212.9485 1 -2213.3373 +Climbing replica = 3 + Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 RD3 PE3 RD4 PE4 + 63 0.77864965 0.096633568 0.0047788465 0.0076143824 0.77864965 0.38888882 0.3888615 1.7615283 0 -2213.3374 0.33212054 -2212.952 0.66525325 -2212.9485 1 -2213.3373 + 73 0.098863403 0.0011310488 0.0027890076 0.0042744972 0.036283915 0.5102483 0.51023975 1.76072 0 -2213.3374 0.2757098 -2213.0417 0.50430234 -2212.8271 1 -2213.3374 + 83 0.031748825 0.00015683838 0.0020809514 0.0031533485 0.0099572603 0.51014575 0.51014111 1.7602531 0 -2213.3374 0.26034606 -2213.0674 0.50354802 -2212.8272 1 -2213.3374 + 93 0.011560904 6.778749e-06 0.0013983005 0.0020949841 0.0052524482 0.51011026 0.51010823 1.7601164 0 -2213.3374 0.2537964 -2213.0786 0.50388122 -2212.8273 1 -2213.3374 + 96 0.0080547159 4.4226058e-06 0.001318412 0.0019726613 0.0048040798 0.510108 0.5101062 1.7601158 0 -2213.3374 0.25347618 -2213.0792 0.50393582 -2212.8273 1 -2213.3374 diff --git a/examples/neb/log.14Jan23.neb.sivac.g++.8 b/examples/neb/log.14Jan23.neb.sivac.g++.8 new file mode 100644 index 0000000000..b699c6f14c --- /dev/null +++ b/examples/neb/log.14Jan23.neb.sivac.g++.8 @@ -0,0 +1,20 @@ +LAMMPS (22 Dec 2022) +Running on 8 partitions of processors + Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 RD3 PE3 RD4 PE4 RD5 PE5 RD6 PE6 RD7 PE7 RD8 PE8 + 0 7.5525391 2.671788 0.16683659 7.5525391 7.5525391 1.5383951 0 1.6207355 0 -2213.3343 0.14285714 -2213.1848 0.28571429 -2212.8577 0.42857143 -2212.5353 0.57142857 -2212.3131 0.71428571 -2212.192 0.85714286 -2212.0797 1 -2211.7959 + 10 0.45237221 0.0038899054 0.043713415 0.45237221 0.33984237 0.50434364 0.47974444 1.681593 0 -2213.3362 0.145972 -2213.2393 0.28963267 -2213.0224 0.43234899 -2212.8512 0.57436617 -2212.8319 0.71564291 -2212.9699 0.85294239 -2213.1766 1 -2213.3116 + 20 0.17466055 0.00038449492 0.027733064 0.16054263 0.29142661 0.49877454 0.49547267 1.7524163 0 -2213.3369 0.14387205 -2213.2456 0.28439667 -2213.0291 0.42233932 -2212.8573 0.5588361 -2212.8381 0.69513708 -2212.9781 0.83702043 -2213.2011 1 -2213.3336 + 30 0.045422642 0.00010721083 0.01818213 0.045422642 0.28112975 0.49759387 0.49675173 1.7746784 0 -2213.3371 0.14290957 -2213.2488 0.28281709 -2213.0326 0.41989281 -2212.859 0.55582211 -2212.8395 0.69368801 -2212.9853 0.83973606 -2213.2161 1 -2213.3363 + 40 0.038021578 6.0627173e-05 0.013142053 0.027303941 0.28657705 0.49667648 0.49635337 1.7848045 0 -2213.3372 0.1420496 -2213.2509 0.28169834 -2213.0351 0.41895631 -2212.8598 0.55576002 -2212.8406 0.69554601 -2212.9918 0.84293215 -2213.2247 1 -2213.3369 + 50 0.023478387 2.5440651e-05 0.0094370881 0.017117841 0.2948129 0.4956627 0.49552819 1.7913648 0 -2213.3373 0.14130551 -2213.2524 0.28080367 -2213.0371 0.41862494 -2212.8601 0.55666336 -2212.8417 0.69796419 -2212.9977 0.84561062 -2213.2308 1 -2213.3372 + 60 0.015568348 1.3385057e-05 0.0065356733 0.010880239 0.30476692 0.49454143 0.49448589 1.7961707 0 -2213.3374 0.14069048 -2213.2537 0.28018046 -2213.0385 0.41875119 -2212.86 0.55806463 -2212.8428 0.70047903 -2213.0032 0.84789117 -2213.2356 1 -2213.3373 + 70 0.011117036 8.589416e-06 0.0046665959 0.0074340441 0.31343723 0.4935777 0.49355166 1.7991441 0 -2213.3374 0.14033265 -2213.2544 0.27992696 -2213.0392 0.41915513 -2212.8596 0.55940642 -2212.8438 0.7024513 -2213.0073 0.8494878 -2213.2387 1 -2213.3373 + 77 0.0095032996 6.4872648e-06 0.003778822 0.0059131255 0.31843187 0.49301961 0.49300316 1.8005356 0 -2213.3374 0.14019726 -2213.2547 0.27989276 -2213.0394 0.41949002 -2212.8594 0.56021116 -2212.8444 0.70351827 -2213.0094 0.85030233 -2213.2402 1 -2213.3374 +Climbing replica = 5 + Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 RD3 PE3 RD4 PE4 RD5 PE5 RD6 PE6 RD7 PE7 RD8 PE8 + 77 0.31843187 0.016533023 0.003778822 0.0059131255 0.31843187 0.49301961 0.49300316 1.8005356 0 -2213.3374 0.14019726 -2213.2547 0.27989276 -2213.0394 0.41949002 -2212.8594 0.56021116 -2212.8444 0.70351827 -2213.0094 0.85030233 -2213.2402 1 -2213.3374 + 87 0.068521294 0.00041696849 0.002590902 0.0039658354 0.024993269 0.51001428 0.51000692 1.8017659 0 -2213.3374 0.13988527 -2213.2554 0.27815879 -2213.0427 0.4060317 -2212.8709 0.50551576 -2212.8274 0.69112296 -2212.99 0.84991798 -2213.2398 1 -2213.3374 + 97 0.031487615 0.00015286198 0.0020335677 0.0030841188 0.0070128682 0.51009653 0.51009209 1.8020354 0 -2213.3374 0.13898618 -2213.2569 0.27382107 -2213.0504 0.39686059 -2212.8798 0.50256203 -2212.8273 0.68247072 -2212.9764 0.84621774 -2213.2346 1 -2213.3374 + 107 0.016814587 4.4986184e-05 0.0013659976 0.0020482331 0.0024996635 0.51009833 0.51009639 1.8028763 0 -2213.3374 0.13616152 -2213.2608 0.26706798 -2213.0624 0.38875801 -2212.8885 0.50194006 -2212.8273 0.67498881 -2212.9648 0.84072701 -2213.2269 1 -2213.3374 + 117 0.013420011 2.244148e-05 0.00091637825 0.0013624439 0.0016781664 0.51009641 0.51009556 1.8036672 0 -2213.3374 0.13322116 -2213.2647 0.26208966 -2213.0712 0.38454183 -2212.8933 0.50207828 -2212.8273 0.67150999 -2212.9596 0.83745606 -2213.2222 1 -2213.3374 + 127 0.0091080864 1.3208992e-05 0.00070311367 0.0010407514 0.0013146017 0.5100957 0.5100952 1.804094 0 -2213.3374 0.13160053 -2213.2667 0.25966338 -2213.0755 0.38274006 -2212.8954 0.50217662 -2212.8273 0.6702885 -2212.9577 0.83622287 -2213.2204 1 -2213.3374 diff --git a/examples/neb/log.19Jun17.neb.hop1.end.g++.4 b/examples/neb/log.19Jun17.neb.hop1.end.g++.4 deleted file mode 100644 index 4878b86566..0000000000 --- a/examples/neb/log.19Jun17.neb.hop1.end.g++.4 +++ /dev/null @@ -1,11 +0,0 @@ -LAMMPS (19 May 2017) -Running on 4 partitions of processors -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -0 229.26196 146.68251 2.9774577 4.4127369 233.11559 0.023301843 0.0224626 1.4763579 0 -3.048332 0.33333333 -3.0250302 0.66666667 -3.0291888 1 -3.0474928 -100 0.11027532 0.085410308 3.0967938 0.024201563 0.38551033 0.0017583261 0.0021866943 1.7710358 0 -3.0483469 0.31192818 -3.0465886 0.61093022 -3.0466143 1 -3.0487752 -130 0.09954083 0.075481108 3.0927626 0.015664388 0.37491833 0.0017573704 0.0021913201 1.7713726 0 -3.048342 0.31428487 -3.0465846 0.61762817 -3.0466296 1 -3.048776 -Climbing replica = 2 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -130 0.37838747 0.3502435 3.0927626 0.015664388 0.37491833 0.0017573704 0.0021913201 1.7713726 0 -3.048342 0.31428487 -3.0465846 0.61762817 -3.0466296 1 -3.048776 -230 0.22757286 0.12027481 3.1250243 0.0081260569 0.14019507 0.0018364585 0.002278918 1.76926 0 -3.0483347 0.39730698 -3.0464983 0.64450769 -3.0466973 1 -3.0487772 -278 0.096184498 0.085088496 3.1405655 0.0068164307 0.093861113 0.0018426056 0.002286256 1.7684765 0 -3.0483338 0.41277997 -3.0464912 0.65562984 -3.0467294 1 -3.0487775 diff --git a/examples/neb/log.19Jun17.neb.hop1.end.g++.8 b/examples/neb/log.19Jun17.neb.hop1.end.g++.8 deleted file mode 100644 index 62344b3da5..0000000000 --- a/examples/neb/log.19Jun17.neb.hop1.end.g++.8 +++ /dev/null @@ -1,11 +0,0 @@ -LAMMPS (19 May 2017) -Running on 4 partitions of processors -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -0 229.26196 146.68251 2.9774577 4.4127369 233.11559 0.023301843 0.0224626 1.4763579 0 -3.048332 0.33333333 -3.0250302 0.66666667 -3.0291888 1 -3.0474928 -100 0.11375359 0.085350745 3.0966418 0.0236765 0.38531777 0.0017582606 0.0021868783 1.7710738 0 -3.0483467 0.31201141 -3.0465884 0.61117406 -3.0466149 1 -3.0487753 -119 0.09996986 0.078639268 3.0937691 0.017444108 0.3780308 0.0017574935 0.0021899317 1.7713574 0 -3.0483433 0.31354192 -3.0465858 0.61555533 -3.0466249 1 -3.0487758 -Climbing replica = 2 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -119 0.3793192 0.35281863 3.0937691 0.017444108 0.3780308 0.0017574935 0.0021899317 1.7713574 0 -3.0483433 0.31354192 -3.0465858 0.61555533 -3.0466249 1 -3.0487758 -219 0.20159133 0.12247026 3.1244061 0.0085896057 0.13938632 0.0018362816 0.0022783681 1.7693295 0 -3.048335 0.39646633 -3.0464988 0.64277703 -3.0466925 1 -3.0487771 -266 0.099868725 0.086180598 3.1401661 0.0070922949 0.095128081 0.001842608 0.002286044 1.7685191 0 -3.048334 0.41231024 -3.0464914 0.65425179 -3.0467252 1 -3.0487774 diff --git a/examples/neb/log.19Jun17.neb.hop1.g++.4 b/examples/neb/log.19Jun17.neb.hop1.g++.4 deleted file mode 100644 index e2984c031c..0000000000 --- a/examples/neb/log.19Jun17.neb.hop1.g++.4 +++ /dev/null @@ -1,9 +0,0 @@ -LAMMPS (19 May 2017) -Running on 4 partitions of processors -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -0 4327.2753 2746.3378 0.082169072 4.9967651 4514.5424 0.42933428 0.42323635 1.8941131 0 -3.0535948 0.33333333 -2.6242605 0.66666667 -2.7623811 1 -3.0474969 -87 0.095951502 0.052720903 0.005588927 0.065110105 0.12467831 0.0071014928 0.0022798007 2.3003372 0 -3.0535967 0.32435271 -3.0473127 0.62805027 -3.0464952 1 -3.048775 -Climbing replica = 3 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -87 0.14137277 0.11108954 0.005588927 0.065110105 0.12467831 0.0071014928 0.0022798007 2.3003372 0 -3.0535967 0.32435271 -3.0473127 0.62805027 -3.0464952 1 -3.048775 -124 0.099583263 0.085936899 0.0044220372 0.023873795 0.091308308 0.0071061754 0.0022863931 2.308121 0 -3.0535968 0.32223905 -3.0473329 0.61673898 -3.0464906 1 -3.048777 diff --git a/examples/neb/log.19Jun17.neb.hop1.g++.8 b/examples/neb/log.19Jun17.neb.hop1.g++.8 deleted file mode 100644 index d1be1284fa..0000000000 --- a/examples/neb/log.19Jun17.neb.hop1.g++.8 +++ /dev/null @@ -1,9 +0,0 @@ -LAMMPS (19 May 2017) -Running on 4 partitions of processors -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -0 4327.2753 2746.3378 0.082169072 4.9967651 4514.5424 0.42933428 0.42323635 1.8941131 0 -3.0535948 0.33333333 -2.6242605 0.66666667 -2.7623811 1 -3.0474969 -87 0.095951792 0.052720902 0.0055889267 0.065110091 0.12467831 0.0071014928 0.0022798007 2.3003372 0 -3.0535967 0.32435271 -3.0473127 0.62805027 -3.0464952 1 -3.048775 -Climbing replica = 3 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -87 0.14137297 0.11108954 0.0055889267 0.065110091 0.12467831 0.0071014928 0.0022798007 2.3003372 0 -3.0535967 0.32435271 -3.0473127 0.62805027 -3.0464952 1 -3.048775 -124 0.099582186 0.08593683 0.0044220345 0.023873731 0.091308197 0.0071061754 0.0022863931 2.3081211 0 -3.0535968 0.32223904 -3.0473329 0.61673896 -3.0464906 1 -3.048777 diff --git a/examples/neb/log.19Jun17.neb.hop2.g++.4 b/examples/neb/log.19Jun17.neb.hop2.g++.4 deleted file mode 100644 index c6b6cbe2ce..0000000000 --- a/examples/neb/log.19Jun17.neb.hop2.g++.4 +++ /dev/null @@ -1,12 +0,0 @@ -LAMMPS (19 May 2017) -Running on 4 partitions of processors -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -0 14.104748 10.419633 0.1227071 4.999238 8.2087606 0.0018276223 0.00064050211 0.98401186 0 -3.0514921 0.33333333 -3.0496673 0.66666667 -3.0496645 1 -3.050305 -100 0.24646695 0.10792196 0.0077146918 0.058733261 0.63504706 0.001516756 0.0015151635 1.165391 0 -3.0514939 0.2890334 -3.0503533 0.59718494 -3.0499771 1 -3.0514923 -200 0.061777741 0.050288749 0.0047486883 0.0095236035 0.88698597 0.0014465772 0.0014462528 1.1692938 0 -3.0514941 0.29975094 -3.0503052 0.62768286 -3.0500476 1 -3.0514938 -261 0.048699591 0.038138604 0.0040083594 0.0074854409 0.95722712 0.0014243579 0.0014241377 1.1696848 0 -3.0514942 0.30525481 -3.0502812 0.6357998 -3.0500698 1 -3.051494 -Climbing replica = 3 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -261 0.95753855 0.94297239 0.0040083594 0.0074854409 0.95722712 0.0014243579 0.0014241377 1.1696848 0 -3.0514942 0.30525481 -3.0502812 0.6357998 -3.0500698 1 -3.051494 -361 0.072509627 0.06580631 0.0027545765 0.0044749366 0.016746483 0.0016018879 0.0016017805 1.1704611 0 -3.0514943 0.28176307 -3.0503855 0.50355454 -3.0498924 1 -3.0514942 -381 0.04884836 0.040787876 0.0023445904 0.0035162935 0.017959209 0.0016017716 0.0016016898 1.1713862 0 -3.0514943 0.27120138 -3.0504399 0.50428218 -3.0498925 1 -3.0514942 diff --git a/examples/neb/log.19Jun17.neb.hop2.g++.8 b/examples/neb/log.19Jun17.neb.hop2.g++.8 deleted file mode 100644 index c6b6cbe2ce..0000000000 --- a/examples/neb/log.19Jun17.neb.hop2.g++.8 +++ /dev/null @@ -1,12 +0,0 @@ -LAMMPS (19 May 2017) -Running on 4 partitions of processors -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -0 14.104748 10.419633 0.1227071 4.999238 8.2087606 0.0018276223 0.00064050211 0.98401186 0 -3.0514921 0.33333333 -3.0496673 0.66666667 -3.0496645 1 -3.050305 -100 0.24646695 0.10792196 0.0077146918 0.058733261 0.63504706 0.001516756 0.0015151635 1.165391 0 -3.0514939 0.2890334 -3.0503533 0.59718494 -3.0499771 1 -3.0514923 -200 0.061777741 0.050288749 0.0047486883 0.0095236035 0.88698597 0.0014465772 0.0014462528 1.1692938 0 -3.0514941 0.29975094 -3.0503052 0.62768286 -3.0500476 1 -3.0514938 -261 0.048699591 0.038138604 0.0040083594 0.0074854409 0.95722712 0.0014243579 0.0014241377 1.1696848 0 -3.0514942 0.30525481 -3.0502812 0.6357998 -3.0500698 1 -3.051494 -Climbing replica = 3 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -261 0.95753855 0.94297239 0.0040083594 0.0074854409 0.95722712 0.0014243579 0.0014241377 1.1696848 0 -3.0514942 0.30525481 -3.0502812 0.6357998 -3.0500698 1 -3.051494 -361 0.072509627 0.06580631 0.0027545765 0.0044749366 0.016746483 0.0016018879 0.0016017805 1.1704611 0 -3.0514943 0.28176307 -3.0503855 0.50355454 -3.0498924 1 -3.0514942 -381 0.04884836 0.040787876 0.0023445904 0.0035162935 0.017959209 0.0016017716 0.0016016898 1.1713862 0 -3.0514943 0.27120138 -3.0504399 0.50428218 -3.0498925 1 -3.0514942 diff --git a/examples/neb/log.19Jun17.neb.sivac.g++.4 b/examples/neb/log.19Jun17.neb.sivac.g++.4 deleted file mode 100644 index 0d9880ca81..0000000000 --- a/examples/neb/log.19Jun17.neb.sivac.g++.4 +++ /dev/null @@ -1,17 +0,0 @@ -LAMMPS (19 May 2017) -Running on 4 partitions of processors -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -0 7.5525391 1.6345605 0.16683659 7.5525391 7.5525391 1.5383951 0 1.6207355 0 -2213.3343 0.33333333 -2212.7428 0.66666667 -2212.2247 1 -2211.7959 -10 0.24005275 0.036502104 0.036483049 0.24005275 0.68351722 0.42916118 0.41794425 1.6989349 0 -2213.3365 0.32909183 -2212.9587 0.65386736 -2212.9073 1 -2213.3253 -20 0.07940898 0.016398055 0.024706844 0.07940898 0.71637784 0.41387872 0.41157886 1.7343662 0 -2213.3369 0.32478734 -2212.9621 0.65348766 -2212.923 1 -2213.3346 -30 0.094973707 0.0083631681 0.015145947 0.035267404 0.7535772 0.40072717 0.40024605 1.7504612 0 -2213.3372 0.32705584 -2212.9584 0.65894506 -2212.9365 1 -2213.3367 -40 0.027727472 0.0044528145 0.011618173 0.022562656 0.76133752 0.39614635 0.39591731 1.7547519 0 -2213.3373 0.32873163 -2212.9562 0.66124255 -2212.9411 1 -2213.337 -50 0.019429348 0.0030110281 0.0087135563 0.015391975 0.76952681 0.39274846 0.3926388 1.7578616 0 -2213.3373 0.33022595 -2212.9543 0.66307279 -2212.9446 1 -2213.3372 -60 0.019009471 0.0016234562 0.0053426307 0.0086166186 0.77759617 0.38936861 0.38933364 1.7610433 0 -2213.3374 0.33187548 -2212.9523 0.66497617 -2212.948 1 -2213.3373 -63 0.0097365134 0.0012734598 0.004777604 0.0076121987 0.77865149 0.38888778 0.38886047 1.7615294 0 -2213.3374 0.33212107 -2212.952 0.66525385 -2212.9485 1 -2213.3373 -Climbing replica = 3 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -63 0.77865149 0.31085821 0.004777604 0.0076121987 0.77865149 0.38888778 0.38886047 1.7615294 0 -2213.3374 0.33212107 -2212.952 0.66525385 -2212.9485 1 -2213.3373 -73 0.098175496 0.033609035 0.0027886955 0.0042742148 0.036594003 0.51024838 0.51023983 1.7607181 0 -2213.3374 0.27574151 -2213.0416 0.50432348 -2212.8271 1 -2213.3374 -83 0.03341862 0.012760857 0.0020868177 0.0031625649 0.010189924 0.51014634 0.51014168 1.7602562 0 -2213.3374 0.26045338 -2213.0672 0.50355193 -2212.8272 1 -2213.3374 -93 0.0097374358 0.0028416114 0.0014003718 0.0020986584 0.0053485291 0.51011052 0.51010848 1.7601202 0 -2213.3374 0.25397887 -2213.0783 0.50388111 -2212.8273 1 -2213.3374 diff --git a/examples/neb/log.19Jun17.neb.sivac.g++.8 b/examples/neb/log.19Jun17.neb.sivac.g++.8 deleted file mode 100644 index 260eb9e18b..0000000000 --- a/examples/neb/log.19Jun17.neb.sivac.g++.8 +++ /dev/null @@ -1,18 +0,0 @@ -LAMMPS (19 May 2017) -Running on 4 partitions of processors -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -0 7.5525391 1.6345605 0.16683659 7.5525391 7.5525391 1.5383951 0 1.6207355 0 -2213.3343 0.33333333 -2212.7428 0.66666667 -2212.2247 1 -2211.7959 -10 0.24005275 0.036502104 0.036483049 0.24005275 0.68351722 0.42916118 0.41794425 1.6989349 0 -2213.3365 0.32909183 -2212.9587 0.65386736 -2212.9073 1 -2213.3253 -20 0.07940898 0.016398055 0.024706844 0.07940898 0.71637784 0.41387872 0.41157886 1.7343662 0 -2213.3369 0.32478734 -2212.9621 0.65348766 -2212.923 1 -2213.3346 -30 0.094973708 0.0083631681 0.015145947 0.035267404 0.7535772 0.40072717 0.40024605 1.7504612 0 -2213.3372 0.32705584 -2212.9584 0.65894506 -2212.9365 1 -2213.3367 -40 0.027727472 0.0044528144 0.011618173 0.022562656 0.76133752 0.39614635 0.39591731 1.7547519 0 -2213.3373 0.32873163 -2212.9562 0.66124255 -2212.9411 1 -2213.337 -50 0.019429341 0.0030110281 0.0087135565 0.015391975 0.7695268 0.39274846 0.3926388 1.7578616 0 -2213.3373 0.33022595 -2212.9543 0.66307279 -2212.9446 1 -2213.3372 -60 0.019048963 0.0016262345 0.0053426844 0.0086167196 0.77759655 0.38936867 0.3893337 1.7610433 0 -2213.3374 0.33187545 -2212.9523 0.66497615 -2212.948 1 -2213.3373 -63 0.0097037048 0.0012761841 0.0047749367 0.0076075138 0.77865545 0.38888554 0.38885827 1.7615318 0 -2213.3374 0.33212221 -2212.952 0.66525512 -2212.9485 1 -2213.3373 -Climbing replica = 3 -Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN -63 0.77865545 0.3108551 0.0047749367 0.0076075138 0.77865545 0.38888554 0.38885827 1.7615318 0 -2213.3374 0.33212221 -2212.952 0.66525512 -2212.9485 1 -2213.3373 -73 0.098595989 0.033659485 0.0027927196 0.0042813387 0.038224344 0.51024759 0.51023901 1.7607156 0 -2213.3374 0.27595612 -2213.0413 0.50453988 -2212.8271 1 -2213.3374 -83 0.033344977 0.012868685 0.0020880608 0.0031645847 0.010250413 0.51014677 0.5101421 1.7602601 0 -2213.3374 0.26053624 -2213.067 0.50358775 -2212.8272 1 -2213.3374 -93 0.013254873 0.0038176141 0.0014928226 0.0022407967 0.0058577818 0.51011371 0.51011138 1.7601272 0 -2213.3374 0.25452741 -2213.0774 0.50382161 -2212.8273 1 -2213.3374 -95 0.0099964951 0.0031053214 0.0014131665 0.0021184362 0.0053683638 0.51011105 0.51010897 1.7601232 0 -2213.3374 0.2540975 -2213.0781 0.50387313 -2212.8273 1 -2213.3374 diff --git a/src/REPLICA/neb.cpp b/src/REPLICA/neb.cpp index 2e89e0047e..26ceb3a5fd 100644 --- a/src/REPLICA/neb.cpp +++ b/src/REPLICA/neb.cpp @@ -40,7 +40,7 @@ using namespace MathConst; #define CHUNK 1024 #define ATTRIBUTE_PERLINE 4 -enum { NORMAL, TERSE, VERBOSE }; +enum { DEFAULT, TERSE, VERBOSE }; /* ---------------------------------------------------------------------- */ @@ -149,16 +149,18 @@ void NEB::command(int narg, char **arg) // process file-style setting to setup initial configs for all replicas int iarg = 5; int filecmd = 0; - print_mode = NORMAL; // normal + print_mode = DEFAULT; while (iarg < narg) { if (strcmp(arg[iarg], "final") == 0) { - if (iarg + 2 > narg) error->universe_all(FLERR, "Illegal NEB command: missing arguments"); + if (iarg + 2 > narg) + error->universe_all(FLERR, "Illegal NEB final command: missing arguments"); inpfile = arg[iarg + 1]; readfile(inpfile, 0); filecmd = 1; iarg += 2; } else if (strcmp(arg[iarg], "each") == 0) { - if (iarg + 2 > narg) error->universe_all(FLERR, "Illegal NEB command: missing arguments"); + if (iarg + 2 > narg) + error->universe_all(FLERR, "Illegal NEB each command: missing arguments"); inpfile = arg[iarg + 1]; readfile(inpfile, 1); filecmd = 1; @@ -166,12 +168,18 @@ void NEB::command(int narg, char **arg) } else if (strcmp(arg[iarg], "none") == 0) { filecmd = 1; ++iarg; - } else if (strcmp(arg[iarg], "verbose") == 0) { - print_mode = VERBOSE; - ++iarg; - } else if (strcmp(arg[iarg], "terse") == 0) { - print_mode = TERSE; - ++iarg; + } else if (strcmp(arg[iarg], "verbosity") == 0) { + if (iarg + 2 > narg) + error->universe_all(FLERR, "Illegal NEB verbosity command: missing arguments"); + if (strcmp(arg[iarg+1], "verbose") == 0) + print_mode = VERBOSE; + else if (strcmp(arg[iarg+1], "default") == 0) + print_mode = DEFAULT; + else if (strcmp(arg[iarg+1], "terse") == 0) + print_mode = TERSE; + else + error->universe_all(FLERR, fmt::format("Unknown NEB verbosity option {}", arg[iarg+1])); + iarg += 2; } else error->universe_all(FLERR, fmt::format("Unknown NEB command keyword: {}", arg[iarg])); }