RUNNING , /home/giannozz/q-e-pseudolib/test-suite/..//bin/cp.x -input o2-us-para-pbe-4.in Program CP v.6.5 starts on 24Apr2020 at 20:25:18 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 1 processors MPI processes distributed on 1 nodes Fft bands division: nmany = 1 Reading input from o2-us-para-pbe-4.in Job Title: O2 Crystal Atomic Pseudopotentials Parameters ---------------------------------- Reading pseudopotential for specie # 1 from file : /home/giannozz/q-e-pseudolib/test-suite/..//pseudo/O.pbe-rrkjus.UPF file type is UPF v.2 file O.pbe-rrkjus.UPF: wavefunction(s) 2S renormalized Main Simulation Parameters (from input) --------------------------------------- Restart Mode = 1 restart Number of MD Steps = 50 Print out every 10 MD Steps Reads from unit = 53 Writes to unit = 53 MD Simulation time step = 12.00 Electronic fictitious mass (emass) = 900.00 emass cut-off = 2.80 Simulation Cell Parameters (from input) external pressure = 0.00 [KBar] wmass (calculated) = 4432.73 [AU] ibrav = 14 alat = 12.00000000 a1 = 12.00000000 0.00000000 0.00000000 a2 = 0.00000000 12.00000000 0.00000000 a3 = 0.00000000 0.00000000 12.00000000 b1 = 0.08333333 0.00000000 0.00000000 b2 = 0.00000000 0.08333333 0.00000000 b3 = 0.00000000 0.00000000 0.08333333 omega = 1728.00000000 Energy Cut-offs --------------- Ecutwfc = 30.0 Ry, Ecutrho = 240.0 Ry, Ecuts = 120.0 Ry Gcutwfc = 10.5 , Gcutrho = 29.6 Gcuts = 20.9 NOTA BENE: refg, mmx = 0.050000 5760 Eigenvalues calculated without the kinetic term contribution Orthog. with lagrange multipliers : eps = 0.10E-08, max = 30 verlet algorithm for electron dynamics with friction frice = 0.1000 , grease = 1.0000 Electron dynamics : the temperature is not controlled Electronic states ----------------- Local Spin Density calculation Number of Electrons= 12 Spins up = 7, occupations: 1.00 1.00 1.00 1.00 1.00 1.00 1.00 Spins down = 5, occupations: 1.00 1.00 1.00 1.00 1.00 Exchange and correlations functionals ------------------------------------- Exchange-correlation= SLA PW PBE PBE ( 1 4 3 4 0 0 0) Ions Simulation Parameters -------------------------- Ions are not allowed to move Initial random displacement of ionic coordinates specie amplitude 1 0.600000 Ionic position (from input) sorted by specie, and converted to real a.u. coordinates Species 1 atoms = 2 mass = 29166.22 (a.u.), 16.00 (amu) rcmax = 1.00 (a.u.) 3.260309 2.287244 5.163090 3.260309 2.287244 7.479148 Ionic position will be re-read from restart file Cell Dynamics Parameters (from STDIN) ------------------------------------- internal stress tensor calculated Starting cell generated from CELLDM Cell parameters will be re-read from restart file Constant VOLUME Molecular dynamics cell parameters are not allowed to move Verbosity: iverbosity = 1 Simulation dimensions initialization ------------------------------------ unit vectors of full simulation cell in real space: in reciprocal space (units 2pi/alat): 1 12.0000 0.0000 0.0000 1.0000 0.0000 0.0000 2 0.0000 12.0000 0.0000 0.0000 1.0000 0.0000 3 0.0000 0.0000 12.0000 0.0000 0.0000 1.0000 G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 2749 1369 349 108671 38401 4801 Real Mesh --------- Global Dimensions Local Dimensions Processor Grid .X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z. 60 60 60 60 60 60 1 1 1 Array leading dimensions ( nr1x, nr2x, nr3x ) = 60 60 60 Local number of cell to store the grid ( nrxx ) = 216000 Number of x-y planes for each processors: | 60, 60 | Smooth Real Mesh ---------------- Global Dimensions Local Dimensions Processor Grid .X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z. 45 45 45 45 45 45 1 1 1 Array leading dimensions ( nr1x, nr2x, nr3x ) = 45 45 45 Local number of cell to store the grid ( nrxx ) = 91125 Number of x-y planes for each processors: | 45, 45 | Small Box Real Mesh ------------------- Global Dimensions Local Dimensions Processor Grid .X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z. 24 24 24 24 24 24 1 1 1 Array leading dimensions ( nr1x, nr2x, nr3x ) = 24 24 24 Local number of cell to store the grid ( nrxx ) = 13824 unit vectors of box grid cell in real space: in reciprocal space: 4.8000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 4.8000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 4.8000 0.0000 0.0000 1.0000 Reciprocal Space Mesh --------------------- Large Mesh Global(ngm_g) MinLocal MaxLocal Average 54336 54336 54336 54336.00 Smooth Mesh Global(ngms_g) MinLocal MaxLocal Average 19201 19201 19201 19201.00 Wave function Mesh Global(ngw_g) MinLocal MaxLocal Average 2401 2401 2401 2401.00 Small box Mesh ngb = 3490 not distributed to processors System geometry initialization ------------------------------ cell parameters read from restart file ibrav = 14 cell parameters cell at current step : h(t) 12.00000 0.00000 0.00000 0.00000 12.00000 0.00000 0.00000 0.00000 12.00000 cell at previous step : h(t-dt) 12.00000 0.00000 0.00000 0.00000 12.00000 0.00000 0.00000 0.00000 12.00000 unit vectors of box grid cell in real space: in reciprocal space: 4.8000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 4.8000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 4.8000 0.0000 0.0000 1.0000 Matrix Multiplication Performances ortho mmul, time for parallel driver = 0.00000 with 1 procs Constraints matrixes will be distributed block like on ortho sub-group = 1* 1 procs Pseudopotentials initialization ------------------------------- is, nh(is), ngb, kkbeta, lmaxq = 1 8 3490 865 3 qqq -0.1022 0.5410 0.0000 0.0000 0.5410 -2.5883 0.0000 0.0000 0.0000 0.0000 0.2297 0.2861 0.0000 0.0000 0.2861 0.3565 Common initialization Specie: 1 1 indv= 1 ang. mom= 0 2 indv= 2 ang. mom= 0 3 indv= 3 ang. mom= 1 4 indv= 3 ang. mom= 1 5 indv= 3 ang. mom= 1 6 indv= 4 ang. mom= 1 7 indv= 4 ang. mom= 1 8 indv= 4 ang. mom= 1 dion 0.4798 -1.3236 0.0000 0.0000 -1.3236 2.2757 0.0000 0.0000 0.0000 0.0000 0.6278 0.8512 0.0000 0.0000 0.8512 1.1500 Cell parameters from input file are used in electron mass preconditioning init_tpiba2= 0.27415568 Short Legend and Physical Units in the Output --------------------------------------------- NFI [int] - step index EKINC [HARTREE A.U.] - kinetic energy of the fictitious electronic dynamics TEMPH [K] - Temperature of the fictitious cell dynamics TEMP [K] - Ionic temperature ETOT [HARTREE A.U.] - Scf total energy (Kohn-Sham hamiltonian) ENTHAL [HARTREE A.U.] - Enthalpy ( ETOT + P * V ) ECONS [HARTREE A.U.] - Enthalpy + kinetic energy of ions and cell ECONT [HARTREE A.U.] - Constant of motion for the CP lagrangian Randomization of SCALED ionic coordinates Old Positions New Positions 0.271689 0.190595 0.429348 0.270708 0.168133 0.408664 0.271696 0.190612 0.624172 0.249080 0.214969 0.634706 formf: eself= 28.72384 formf: vps(g=0)= -0.0087653 rhops(g=0)= -0.0034722 formf: vps(g=0)= -0.0084059 rhops(g=0)= -0.0032422 formf: vps(g=0)= -0.0084059 rhops(g=0)= -0.0032422 formf: vps(g=0)= -0.0084059 rhops(g=0)= -0.0032422 formf: vps(g=0)= -0.0080624 rhops(g=0)= -0.0030274 formf: sum_g vps(g)= -2.4887968 sum_g rhops(g)= -0.5404975 Delta V(G=0): 0.021817Ry, 0.593660eV nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 161 0.335802130258224 0.0 0.00 -29.203402964150 -29.203402964150 -29.203402964150 -28.867600833892 0.0000 0.0000 0.0000 0.0000 162 0.792575510564474 0.0 0.00 -30.312433723630 -30.312433723630 -30.312433723630 -29.519858213065 0.0000 0.0000 0.0000 0.0000 163 1.032601626883975 0.0 0.00 -31.123556247010 -31.123556247010 -31.123556247010 -30.090954620126 0.0000 0.0000 0.0000 0.0000 164 1.041412616674776 0.0 0.00 -31.564829753566 -31.564829753566 -31.564829753566 -30.523417136891 0.0000 0.0000 0.0000 0.0000 165 0.723986356449049 0.0 0.00 -31.573623784867 -31.573623784867 -31.573623784867 -30.849637428418 0.0000 0.0000 0.0000 0.0000 166 0.358563508555860 0.0 0.00 -31.391665016489 -31.391665016489 -31.391665016489 -31.033101507933 0.0000 0.0000 0.0000 0.0000 167 0.145877946089591 0.0 0.00 -31.263484822721 -31.263484822721 -31.263484822721 -31.117606876632 0.0000 0.0000 0.0000 0.0000 168 0.112762221238181 0.0 0.00 -31.284225810842 -31.284225810842 -31.284225810842 -31.171463589604 0.0000 0.0000 0.0000 0.0000 169 0.172710005770193 0.0 0.00 -31.412857952619 -31.412857952619 -31.412857952619 -31.240147946849 0.0000 0.0000 0.0000 0.0000 170 0.224069927370560 0.0 0.00 -31.553802213914 -31.553802213914 -31.553802213914 -31.329732286544 0.0000 0.0000 0.0000 0.0000 171 0.215516290641553 0.0 0.00 -31.635807883659 -31.635807883659 -31.635807883659 -31.420291593017 0.0000 0.0000 0.0000 0.0000 172 0.157617968979145 0.0 0.00 -31.648428391539 -31.648428391539 -31.648428391539 -31.490810422560 0.0000 0.0000 0.0000 0.0000 173 0.092098498463225 0.0 0.00 -31.627155014079 -31.627155014079 -31.627155014079 -31.535056515615 0.0000 0.0000 0.0000 0.0000 174 0.051851687944531 0.0 0.00 -31.612769685547 -31.612769685547 -31.612769685547 -31.560917997602 0.0000 0.0000 0.0000 0.0000 175 0.041901326614288 0.0 0.00 -31.622120168570 -31.622120168570 -31.622120168570 -31.580218841955 0.0000 0.0000 0.0000 0.0000 176 0.047059268840094 0.0 0.00 -31.647099491162 -31.647099491162 -31.647099491162 -31.600040222322 0.0000 0.0000 0.0000 0.0000 177 0.050491182030652 0.0 0.00 -31.671433517947 -31.671433517947 -31.671433517947 -31.620942335916 0.0000 0.0000 0.0000 0.0000 178 0.045448396881569 0.0 0.00 -31.685668839409 -31.685668839409 -31.685668839409 -31.640220442528 0.0000 0.0000 0.0000 0.0000 179 0.034790662472501 0.0 0.00 -31.690403014626 -31.690403014626 -31.690403014626 -31.655612352154 0.0000 0.0000 0.0000 0.0000 180 0.024260731824539 0.0 0.00 -31.691055307694 -31.691055307694 -31.691055307694 -31.666794575869 0.0000 0.0000 0.0000 0.0000 181 0.017200546824254 0.0 0.00 -31.692040937650 -31.692040937650 -31.692040937650 -31.674840390826 0.0000 0.0000 0.0000 0.0000 182 0.013574691823622 0.0 0.00 -31.694624390642 -31.694624390642 -31.694624390642 -31.681049698819 0.0000 0.0000 0.0000 0.0000 183 0.011723643202371 0.0 0.00 -31.697956836388 -31.697956836388 -31.697956836388 -31.686233193185 0.0000 0.0000 0.0000 0.0000 184 0.010246951127318 0.0 0.00 -31.700922520751 -31.700922520751 -31.700922520751 -31.690675569623 0.0000 0.0000 0.0000 0.0000 185 0.008690373373969 0.0 0.00 -31.703122234717 -31.703122234717 -31.703122234717 -31.694431861343 0.0000 0.0000 0.0000 0.0000 186 0.007209093055047 0.0 0.00 -31.704774348312 -31.704774348312 -31.704774348312 -31.697565255257 0.0000 0.0000 0.0000 0.0000 187 0.005997000438760 0.0 0.00 -31.706186822557 -31.706186822557 -31.706186822557 -31.700189822118 0.0000 0.0000 0.0000 0.0000 188 0.005032358722640 0.0 0.00 -31.707438012622 -31.707438012622 -31.707438012622 -31.702405653900 0.0000 0.0000 0.0000 0.0000 189 0.004172345632860 0.0 0.00 -31.708427825300 -31.708427825300 -31.708427825300 -31.704255479668 0.0000 0.0000 0.0000 0.0000 190 0.003337569112880 0.0 0.00 -31.709084984364 -31.709084984364 -31.709084984364 -31.705747415251 0.0000 0.0000 0.0000 0.0000 191 0.002574928927033 0.0 0.00 -31.709480356528 -31.709480356528 -31.709480356528 -31.706905427601 0.0000 0.0000 0.0000 0.0000 192 0.001982263170069 0.0 0.00 -31.709776691707 -31.709776691707 -31.709776691707 -31.707794428537 0.0000 0.0000 0.0000 0.0000 193 0.001603241353467 0.0 0.00 -31.710106497302 -31.710106497302 -31.710106497302 -31.708503255948 0.0000 0.0000 0.0000 0.0000 194 0.001388795025808 0.0 0.00 -31.710496163220 -31.710496163220 -31.710496163220 -31.709107368195 0.0000 0.0000 0.0000 0.0000 195 0.001238244662867 0.0 0.00 -31.710881562900 -31.710881562900 -31.710881562900 -31.709643318237 0.0000 0.0000 0.0000 0.0000 196 0.001069360420926 0.0 0.00 -31.711179965646 -31.711179965646 -31.711179965646 -31.710110605225 0.0000 0.0000 0.0000 0.0000 197 0.000860717131122 0.0 0.00 -31.711354575572 -31.711354575572 -31.711354575572 -31.710493858441 0.0000 0.0000 0.0000 0.0000 198 0.000645035143913 0.0 0.00 -31.711431586426 -31.711431586426 -31.711431586426 -31.710786551282 0.0000 0.0000 0.0000 0.0000 199 0.000470697869092 0.0 0.00 -31.711472056772 -31.711472056772 -31.711472056772 -31.711001358903 0.0000 0.0000 0.0000 0.0000 * Physical Quantities at step: 200 from rhoofr: total integrated electronic density spin up in g-space = 7.000000 in r-space = 7.000000 spin down in g-space = 5.000000 in r-space = 5.000000 Total Electronic Pressure (GPa) -10.12121 200 Pressure of Nuclei (GPa) 0.00000 200 Pressure Total (GPa) -2.51317 200 Spin contamination: s(s+1)= 2.01 (Slater) 2.03 (Becke) 2.00 (expected) total energy = -31.71152869334 Hartree a.u. kinetic energy = 12.92871 Hartree a.u. electrostatic energy = -28.58238 Hartree a.u. esr = 0.06985 Hartree a.u. eself = 28.72384 Hartree a.u. pseudopotential energy = -16.22393 Hartree a.u. n-l pseudopotential energy = 6.81590 Hartree a.u. exchange-correlation energy = -6.64983 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -28.71 -22.27 -12.65 -11.70 -11.70 -8.27 -8.27 Eigenvalues (eV), kp = 1 , spin = 2 -27.27 -20.40 -11.91 -9.72 -9.71 CELL_PARAMETERS 12.00000000 0.00000000 0.00000000 0.00000000 12.00000000 0.00000000 0.00000000 0.00000000 12.00000000 System Density [g/cm^3] : 0.2075203704 System Volume [A.U.^3] : 1728.0000000000 Center of mass square displacement (a.u.): 0.023884 Total stress (GPa) -0.06933890 0.12214803 0.63558090 0.12214803 -0.27000691 -1.36671525 0.63558259 -1.36671894 -7.20016956 ATOMIC_POSITIONS O 0.32484902671778E+01 0.20176019628132E+01 0.49039634471675E+01 O 0.29889586561100E+01 0.25796289383465E+01 0.76164737755484E+01 ATOMIC_VELOCITIES O 0.33085582400244E-06 0.15941785316568E-06 -0.36498202412604E-05 O 0.29702960232108E-06 0.14139840105720E-06 0.37669076837376E-05 Forces acting on atoms (au): O -0.11831336870714E-01 0.21531410721690E-01 0.15154746993647E+00 O 0.82412063921803E-02 -0.22484577228144E-01 -0.15854669835288E+00 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 0.00E+00 1.3510E-01 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 200 0.000364194987046 0.0 0.00 -31.711528693340 -31.711528693340 -31.711528693340 -31.711164498353 0.0000 0.0000 0.0000 0.0000 writing restart file (with schema): ./o2_53.save/ restart : 0.00s CPU 0.01s WALL ( 1 calls) 201 0.000316533174420 0.0 0.00 -31.711618449069 -31.711618449069 -31.711618449069 -31.711301915894 0.0000 0.0000 0.0000 0.0000 202 0.000295567507579 0.0 0.00 -31.711723698651 -31.711723698651 -31.711723698651 -31.711428131144 0.0000 0.0000 0.0000 0.0000 203 0.000269794552137 0.0 0.00 -31.711813957089 -31.711813957089 -31.711813957089 -31.711544162537 0.0000 0.0000 0.0000 0.0000 204 0.000225881889432 0.0 0.00 -31.711869405790 -31.711869405790 -31.711869405790 -31.711643523901 0.0000 0.0000 0.0000 0.0000 205 0.000170641777652 0.0 0.00 -31.711891356892 -31.711891356892 -31.711891356892 -31.711720715115 0.0000 0.0000 0.0000 0.0000 206 0.000120262935111 0.0 0.00 -31.711896473312 -31.711896473312 -31.711896473312 -31.711776210377 0.0000 0.0000 0.0000 0.0000 207 0.000086924326066 0.0 0.00 -31.711902958054 -31.711902958054 -31.711902958054 -31.711816033728 0.0000 0.0000 0.0000 0.0000 208 0.000071878487966 0.0 0.00 -31.711919645400 -31.711919645400 -31.711919645400 -31.711847766912 0.0000 0.0000 0.0000 0.0000 209 0.000067459211756 0.0 0.00 -31.711944043086 -31.711944043086 -31.711944043086 -31.711876583874 0.0000 0.0000 0.0000 0.0000 * Physical Quantities at step: 210 Pressure of Nuclei (GPa) 0.00000 210 Pressure Total (GPa) -2.60450 210 Spin contamination: s(s+1)= 2.01 (Slater) 2.03 (Becke) 2.00 (expected) total energy = -31.71196791949 Hartree a.u. kinetic energy = 12.92027 Hartree a.u. electrostatic energy = -28.58136 Hartree a.u. esr = 0.06985 Hartree a.u. eself = 28.72384 Hartree a.u. pseudopotential energy = -16.21679 Hartree a.u. n-l pseudopotential energy = 6.81333 Hartree a.u. exchange-correlation energy = -6.64742 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -28.75 -22.29 -12.69 -11.73 -11.73 -8.30 -8.29 Eigenvalues (eV), kp = 1 , spin = 2 -27.31 -20.42 -11.95 -9.74 -9.74 CELL_PARAMETERS 12.00000000 0.00000000 0.00000000 0.00000000 12.00000000 0.00000000 0.00000000 0.00000000 12.00000000 System Density [g/cm^3] : 0.2075203704 System Volume [A.U.^3] : 1728.0000000000 Center of mass square displacement (a.u.): 0.023884 Total stress (GPa) -0.35451652 0.09158583 0.62108335 0.09158583 -0.55227876 -1.33014670 0.62108504 -1.33015035 -6.90669974 ATOMIC_POSITIONS O 0.32484902671778E+01 0.20176019628132E+01 0.49039634471675E+01 O 0.29889586561100E+01 0.25796289383465E+01 0.76164737755484E+01 ATOMIC_VELOCITIES O 0.33085582400244E-06 0.15941785316568E-06 -0.36498202412604E-05 O 0.29702960232108E-06 0.14139840105720E-06 0.37669076837376E-05 Forces acting on atoms (au): O -0.12439202046669E-01 0.31845597543043E-01 0.14599565542162E+00 O 0.15848168177776E-01 -0.31669513226132E-01 -0.14442534868118E+00 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 0.00E+00 1.3510E-01 210 0.000064075240129 0.0 0.00 -31.711967919493 -31.711967919493 -31.711967919493 -31.711903844253 0.0000 0.0000 0.0000 0.0000 writing restart file (with schema): ./o2_53.save/ restart : 0.01s CPU 0.02s WALL ( 2 calls) Averaged Physical Quantities accumulated this run ekinc : 0.31728 0.11605 (AU) ekin : 13.16855 13.00270 (AU) epot : -50.78345 -51.34948 (AU) total energy : -30.86582 -31.56933 (AU) temperature : 0.16754 0.00000 (K ) enthalpy : -30.86582 -31.56933 (AU) econs : -30.86582 -31.56933 (AU) pressure : 1.66620 -1.77380 (Gpa) volume : 1728.00000 1728.00000 (AU) Called by MAIN_LOOP: initialize : 1.31s CPU 1.33s WALL ( 1 calls) main_loop : 13.97s CPU 15.03s WALL ( 50 calls) cpr_total : 13.98s CPU 15.05s WALL ( 1 calls) Called by INIT_RUN: init_readfil : 0.01s CPU 0.01s WALL ( 1 calls) Called by CPR: cpr_md : 13.98s CPU 15.05s WALL ( 50 calls) move_electro : 13.81s CPU 14.86s WALL ( 50 calls) Called by move_electrons: rhoofr : 2.89s CPU 2.95s WALL ( 50 calls) vofrho : 8.97s CPU 9.95s WALL ( 50 calls) dforce : 0.52s CPU 0.52s WALL ( 300 calls) calphi : 0.01s CPU 0.01s WALL ( 50 calls) newd : 1.35s CPU 1.35s WALL ( 50 calls) nlfl : 0.00s CPU 0.00s WALL ( 50 calls) Called by ortho: ortho_iter : 0.00s CPU 0.00s WALL ( 100 calls) rsg : 0.01s CPU 0.01s WALL ( 100 calls) rhoset : 0.00s CPU 0.00s WALL ( 100 calls) sigset : 0.00s CPU 0.00s WALL ( 100 calls) tauset : 0.00s CPU 0.00s WALL ( 100 calls) ortho : 0.04s CPU 0.04s WALL ( 50 calls) updatc : 0.00s CPU 0.00s WALL ( 50 calls) Small boxes: rhov : 0.19s CPU 0.19s WALL ( 50 calls) fftb : 0.78s CPU 0.78s WALL ( 4902 calls) Low-level routines: prefor : 0.01s CPU 0.01s WALL ( 51 calls) nlfq : 0.03s CPU 0.03s WALL ( 50 calls) nlsm1 : 0.01s CPU 0.01s WALL ( 51 calls) nlsm2 : 0.03s CPU 0.03s WALL ( 50 calls) fft : 1.89s CPU 1.93s WALL ( 1152 calls) ffts : 0.07s CPU 0.07s WALL ( 100 calls) fftw : 0.65s CPU 0.66s WALL ( 900 calls) betagx : 0.69s CPU 0.69s WALL ( 1 calls) qradx : 0.47s CPU 0.47s WALL ( 1 calls) nlinit : 1.26s CPU 1.27s WALL ( 1 calls) init_dim : 0.01s CPU 0.01s WALL ( 1 calls) newnlinit : 0.02s CPU 0.03s WALL ( 1 calls) from_restart : 0.00s CPU 0.00s WALL ( 1 calls) strucf : 0.00s CPU 0.00s WALL ( 1 calls) calbec : 0.01s CPU 0.01s WALL ( 51 calls) CP : 15.40s CPU 16.50s WALL This run was terminated on: 20:25:35 24Apr2020 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=