Use device 0 as 0th gpu Startfile from command line: start.taxol.blyp *********************************************************** * TeraChem v1.93P-Dev * * Hg Version: a4fef561d31d * * Development Version * * Compiled without textures * * Chemistry at the Speed of Graphics! * *********************************************************** * This program may only be used in connection with * * a valid license from PetaChem, LLC. Use of this program * * or results thereof indicates acceptance of all terms * * and conditions stated in the license and that a valid * * license agreement between the user and PetaChem, LLC * * exists. PetaChem, LLC does not warrant the correctness * * of results or their suitability for any purpose. * * Please email bugs, suggestions, and comments to * * help@petachem.com * * * *********************************************************** *********************************************************** * Compiled by toddmtz Mon Sep 4 11:11:57 PDT 2017 * * Supported architectures: sm_35 sm_60 * * Cuda compilation tools, release 8.0, V8.0.61 * *********************************************************** Job started Mon Sep 4 15:58:41 2017 On xs-0033 (available memory: 213554 MB) ######################################### RUNTIME INFO ########################################## /home/stanford/toddmtz/users/toddmtz/production/build/bin/terachem -g0 start.taxol.blyp NVRM version: NVIDIA UNIX x86_64 Kernel Module 375.66 Mon May 1 15:29:16 PDT 2017 GCC version: gcc version 4.4.7 20120313 (Red Hat 4.4.7-18) (GCC) linux-vdso.so.1 => (0x00007f4f5b3b0000) libcurl.so.4 => /usr/lib64/libcurl.so.4 (0x00007f4f5b15a000) libintbox.so.1 => /home/stanford/toddmtz/users/toddmtz/production/build/lib/libintbox.so.1 (0x00007f4f4db15000) libthcbox.so.1 => /home/stanford/toddmtz/users/toddmtz/production/build/lib/libthcbox.so.1 (0x00007f4f4cd68000) libgridbox.so.1 => /home/stanford/toddmtz/users/toddmtz/production/build/lib/libgridbox.so.1 (0x00007f4f4c9b7000) libdftbox.so.1 => /home/stanford/toddmtz/users/toddmtz/production/build/lib/libdftbox.so.1 (0x00007f4f4c6d4000) libcuda.so.1 => /usr/lib64/libcuda.so.1 (0x00007f4f4bceb000) libcudart.so.8.0 => /home/stanford/toddmtz/users/toddmtz/production/build/lib/libcudart.so.8.0 (0x00007f4f4ba85000) libcublas.so.8.0 => /home/stanford/toddmtz/users/toddmtz/production/build/lib/libcublas.so.8.0 (0x00007f4f48fec000) libcufft.so.8.0 => /home/stanford/toddmtz/users/toddmtz/production/build/lib/libcufft.so.8.0 (0x00007f4f4019d000) libcrypto.so.10 => /usr/lib64/libcrypto.so.10 (0x00007f4f3fdb8000) libssl.so.10 => /usr/lib64/libssl.so.10 (0x00007f4f3fb4b000) libm.so.6 => /lib64/libm.so.6 (0x00007f4f3f8ae000) libcilkrts.so.5 => /home/stanford/toddmtz/users/toddmtz/production/build/lib/libcilkrts.so.5 (0x00007f4f3f66d000) libstdc++.so.6 => /usr/lib64/libstdc++.so.6 (0x00007f4f3f366000) libgcc_s.so.1 => /lib64/libgcc_s.so.1 (0x00007f4f3f150000) libpthread.so.0 => /lib64/libpthread.so.0 (0x00007f4f3ef33000) libc.so.6 => /lib64/libc.so.6 (0x00007f4f3eb9e000) /lib64/ld-linux-x86-64.so.2 (0x00007f4f5b3b1000) libdl.so.2 => /lib64/libdl.so.2 (0x00007f4f3e99a000) libidn.so.11 => /lib64/libidn.so.11 (0x0000003a76a00000) libldap-2.4.so.2 => /usr/lib64/libldap-2.4.so.2 (0x00007f4f3e748000) librt.so.1 => /lib64/librt.so.1 (0x00007f4f3e540000) libgssapi_krb5.so.2 => /lib64/libgssapi_krb5.so.2 (0x00007f4f3e2fc000) libkrb5.so.3 => /lib64/libkrb5.so.3 (0x00007f4f3e014000) libk5crypto.so.3 => /lib64/libk5crypto.so.3 (0x00007f4f3dde8000) libcom_err.so.2 => /lib64/libcom_err.so.2 (0x00007f4f3dbe4000) libz.so.1 => /lib64/libz.so.1 (0x0000003a6a200000) libssl3.so => /usr/lib64/libssl3.so (0x00007f4f3d996000) libsmime3.so => /usr/lib64/libsmime3.so (0x00007f4f3d76a000) libnss3.so => /usr/lib64/libnss3.so (0x00007f4f3d426000) libnssutil3.so => /usr/lib64/libnssutil3.so (0x00007f4f3d1f9000) libplds4.so => /usr/lib64/libplds4.so (0x00007f4f3cff5000) libplc4.so => /usr/lib64/libplc4.so (0x00007f4f3cdef000) libnspr4.so => /usr/lib64/libnspr4.so (0x00007f4f3cbb1000) libssh2.so.1 => /usr/lib64/libssh2.so.1 (0x00007f4f3c989000) libnvidia-fatbinaryloader.so.375.66 => /usr/lib64/nvidia/libnvidia-fatbinaryloader.so.375.66 (0x00007f4f3c73c000) libresolv.so.2 => /lib64/libresolv.so.2 (0x00007f4f3c522000) liblber-2.4.so.2 => /usr/lib64/liblber-2.4.so.2 (0x00007f4f3c312000) libsasl2.so.2 => /usr/lib64/libsasl2.so.2 (0x00007f4f3c0f8000) libkrb5support.so.0 => /lib64/libkrb5support.so.0 (0x00007f4f3beec000) libkeyutils.so.1 => /lib64/libkeyutils.so.1 (0x00007f4f3bce9000) libcrypt.so.1 => /lib64/libcrypt.so.1 (0x00007f4f3bab1000) libselinux.so.1 => /lib64/libselinux.so.1 (0x00007f4f3b892000) libfreebl3.so => /usr/lib64/libfreebl3.so (0x00007f4f3b68f000) ################################################################################################# Cannot find license.dat file in the TeraChem installation directory /home/stanford/toddmtz/users/toddmtz/production/build TRYING THE NETWORK LICENSE... Connecting to license server '54.208.252.40' port '8877'... Connected! Checking your license... ************************************************************** Greetings, Martinez Group! You have 1000 licenses in total IN USE: 36 AVAILABLE: 964 ************************************************************** Scratch directory: ./scr Random number seed: 1907526097 XYZ coordinates taxol.xyz Molden File Output: ./scr/taxol.molden Using basis set: 6-31gs Spin multiplicity: 1 DIIS will use up to 10 vectors. WF convergence threshold: 3.00e-05 Using DIIS algorithm to converge WF Maximum number of SCF iterations: 100 Incremental fock with rebuild every 8 iterations Will switch to conventional Fock if diffuse functions are detected X-matrix tolerance: 1.00e-04 PRECISION: DYNAMIC DFT Functional requested: blyp Method: BLYP Becke 1988 exchange functional: 1.0 Lee-Yang-Parr correlation functional: 1.0 Wavefunction: RESTRICTED DFT grid type: 1 Using dynamic DFT grids. Initial guess generated by maximum overlap ******************************************** **** SINGLE POINT GRADIENT CALCULATIONS **** ******************************************** SCF: Initial guess is taken from previous step using 1 out of 1 CUDA devices Device 0: Tesla K80, 11439MB, CC 3.7 -- CPU THREAD 0 ------------------------------------------------------------------- Compiled with MAGMA support. MAGMA parameters: Matrices larger than 1000 square will be treated with MAGMA (Change by setting the MagmaMinN environment variable) Magma will use 1 out of 1 GPUs (Change by setting the MagmaNGPUs environment variable) ------------------------------------------------------------------- CPU Memory Available: 32232.62 MegaWords GPU Memory Available: 1173.98 MegaWords Maximum recommended basis set size: 12200 basis functions (limited by GPU memory) ------------------------------------------------------------------- Using d-functions. Configuring GPUs accordingly. 0: CUBLAS initialized, available GPU memory: 9506MB Basis set: 6-31gs Total atoms: 110 Total charge: 0 Total electrons: 446 (223-alpha, 223-beta) Number electrons modeled by ECPs: 0 Total orbitals: 1013 Total AO shells: 464 (281 S-shells; 122 P-shells; 61 D-shells; 0 F-shells; 0 G-shells) Spin multiplicity: 1 Nuclear repulsion energy (QM atoms): 9667.070617268610 a.u. Guess time: 0.142 Setting up the DFT grid... time to set the grid = 0.11 s DFT grid points: 102352 (930 points/atom) Setting up the DFT grid... time to set the grid = 0.22 s DFT grid points: 287255 (2611 points/atom) *** Start SCF Iterations *** Iter DIIS Error Energy change Electrons XC Energy J K LA DFT Energy Time(s) ------------------------------------------------------------------------------------------------------------------------------- >>> Purifying P... IDMP = 2.42e-14 <<< THRESPDP set to 1.00e+00 >>> SWITCHING TO GRID 1 <<< 1 0.3330478159 -2908.5350499146 446.0020649968 -383.4579263082 0.96 0.00 0.58 2.53 -2908.5350499146 4.23 >>> SWITCHING TO GRID 0 <<< 2 0.4321199139 +28.5853890013 445.9843552737 -410.0880205481 0.96 0.00 0.52 1.29 -2879.9496609133 2.78 3 0.5082522079 +154.5291807912 445.9720252418 -403.2460969664 0.99 0.00 0.53 1.27 -2725.4204801220 2.79 4 0.3756500976 -173.9153872552 445.9808800834 -403.7031144622 0.97 0.00 0.44 1.28 -2899.3358673772 2.70 5 0.7454669228 +243.0191440876 445.9514439743 -395.7166737549 0.97 0.00 0.49 1.32 -2656.3167232897 2.79 6 0.1704783805 -254.4090785252 445.9723395662 -398.7118523449 0.94 0.00 0.50 1.34 -2910.7258018149 2.78 7 0.2918607505 +6.8364349069 445.9760197937 -396.3014237827 0.90 0.00 0.59 1.17 -2903.8893669080 2.66 8 0.0636717821 -21.7239473528 445.9728138384 -397.8892900616 0.87 0.00 0.64 1.22 -2925.6133142608 2.74 THRESPDP set to 4.12e-04 9 0.0597008410 +0.0106291491 445.9730487540 -397.6492715011 0.99 0.00 0.55 1.41 -2925.6026851117 2.96 10 0.0198206477 -0.4257530499 445.9739077361 -397.9346160115 0.80 0.00 0.55 1.40 -2926.0284381616 2.76 11 0.0080371305 -0.0583440398 445.9737108832 -397.8890543183 0.73 0.00 0.54 1.47 -2926.0867822014 2.73 >>> SWITCHING TO GRID 1 <<< 12 0.0044317189 -0.0062801797 446.0014099158 -397.8117963896 0.66 0.00 0.66 2.91 -2926.0930623811 4.23 13 0.0020823643 -0.0022010249 446.0014128426 -397.8224647189 0.63 0.00 0.58 2.91 -2926.0952634061 4.12 14 0.0015137968 -0.0002713329 446.0014162153 -397.8308276266 0.58 0.00 0.52 2.87 -2926.0955347390 3.98 15 0.0005018030 -0.0001093636 446.0014211581 -397.8288840685 0.56 0.00 0.61 2.93 -2926.0956441025 4.10 16 0.0004737645 -0.0000143214 446.0014236314 -397.8265594970 0.52 0.00 0.49 2.84 -2926.0956584239 3.86 17 0.0002904804 -0.0000164724 446.0014234444 -397.8263246957 1.00 0.00 0.53 2.92 -2926.0956748963 4.46 18 0.0001084076 -0.0000060495 446.0014229701 -397.8274581575 0.45 0.00 0.61 2.92 -2926.0956809458 3.99 19 0.0000502277 -0.0000010482 446.0014229688 -397.8273759764 0.39 0.00 0.49 2.96 -2926.0956819940 3.85 20 0.0000341258 -0.0000003805 446.0014229234 -397.8272156780 0.37 0.00 0.55 2.96 -2926.0956823745 3.89 21 0.0000060935 +0.0000000475 446.0014228685 -397.8271846304 0.33 0.00 0.21 2.93 -2926.0956823270 3.47 ------------------------------------------------------------------------------------------------------------------------------- FINAL ENERGY: -2926.0956823270 a.u. CENTER OF MASS: {-0.003355, -0.007663, -0.004474} ANGS DIPOLE MOMENT: {-1.651504, -8.176019, 0.556394} (|D| = 8.359685) DEBYE Running Mulliken population analysis... Gradient: K elapsed time: 0.00 sec Gradient: 1E elapsed time: 0.07 sec Gradient: 1E(ECP) elapsed time: 0.00 sec Gradient: NUC elapsed time: 0.00 sec Gradient: CL elapsed time: 1.05 sec Gradient (XC): Time to pack points: 0.03 sec Gradient (XC): Time to compute density: 0.98 sec Gradient (XC): Time to compute functional: 0.10 sec Gradient (XC): Time to compute grid gradient: 0.39 sec Gradient (XC): Time to repack points: 0.01 sec GPU Memory: 9397 Mb Gradient (XC): Time to compute gradient: 2.44 sec Gradient: XC elapsed time: 3.96 sec Writing out molden info Gradient units are Hartree/Bohr --------------------------------------------------- dE/dX dE/dY dE/dZ -0.0095303596 0.0026018858 -0.0004339938 -0.0024857721 -0.0142495640 0.0108281319 0.0068349148 0.0050003135 -0.0180006943 -0.0018907356 -0.0079309015 0.0119016806 0.0040593701 0.0046088018 0.0027260374 0.0098544045 0.0134026268 0.0043845071 0.0035233113 0.0111143349 -0.0036594144 -0.0102417769 0.0197918689 0.0159319595 -0.0098158969 -0.0116968174 0.0064513235 0.0094337405 -0.0016826996 -0.0205458707 0.0181919762 0.0073258316 0.0108767935 0.0010114234 0.0156579307 -0.0095282813 0.0223463572 -0.0086380189 -0.0089625371 -0.0275910597 -0.0008980684 0.0142645288 0.0197624476 -0.0144535119 -0.0262609540 -0.0132588242 -0.0057370103 -0.0097794757 -0.0005458854 -0.0129634592 -0.0054322066 0.0033859063 0.0025711803 -0.0111672065 -0.0098184309 -0.0019978148 -0.0137574215 0.0000830350 -0.0050366244 0.0252396779 0.0076148342 0.0174827009 -0.0298632515 0.0007568572 0.0042683791 -0.0078788262 0.0084148555 -0.0267746733 -0.0053453098 -0.0019081259 -0.0000520465 0.0061169612 -0.0118422936 -0.0032201644 0.0052212655 0.0095917897 0.0015018012 0.0308263872 0.0041477509 0.0084048361 -0.0266827088 -0.0127199819 -0.0208833185 0.0284698324 0.0133540082 0.0062148177 0.0042977349 -0.0004869275 0.0079503048 -0.0005043615 0.0134759124 0.0133406222 -0.0090700682 0.0084166291 0.0119123916 -0.0042221403 -0.0099923909 -0.0316233590 0.0219011755 0.0045665154 -0.0004955916 -0.0087193750 -0.0038576186 0.0098309454 -0.0114593777 0.0104942008 -0.0109419651 0.0014936300 0.0041530779 0.0057276208 -0.0008370610 0.0010074594 0.0030902070 -0.0009346278 -0.0037380607 0.0030518095 0.0001512538 -0.0059045403 0.0002828689 0.0005137408 -0.0041954964 -0.0039254608 0.0011284154 -0.0181590172 -0.0031924840 -0.0096277585 -0.0016709340 0.0053852650 0.0019944850 0.0009514119 0.0047094794 0.0151406916 -0.0078060147 -0.0220199788 -0.0214002415 -0.0091480911 0.0042812814 -0.0178852569 -0.0025035654 0.0059681150 0.0074063824 -0.0013632276 -0.0007719786 0.0019991132 -0.0009078580 0.0050192738 0.0061429943 0.0043142020 -0.0111795269 -0.0003662992 0.0034028229 -0.0110882904 -0.0008907411 0.0032462591 -0.0030030567 0.0049064998 -0.0032035852 0.0009173593 0.0238054010 0.0101199009 -0.0119439441 0.0089388328 -0.0000180757 0.0021755686 -0.0115305966 0.0003135844 0.0004282131 -0.0053317947 -0.0026088099 0.0047592533 -0.0033134473 -0.0023682112 0.0035871359 0.0034280723 -0.0022046509 0.0052904977 0.0075599877 0.0114916195 -0.0068495746 0.0032574068 -0.0072534484 0.0041441323 0.0082874736 -0.0058655224 -0.0059747803 0.0115933828 0.0002745108 0.0057644931 -0.0148038355 0.0082184056 0.0042879871 -0.0122014108 0.0030015474 -0.0116451733 0.0089636461 0.0152674556 0.0016773291 -0.0027543308 -0.0115975320 -0.0076425846 0.0073773076 0.0009741937 0.0023324512 0.0133156284 -0.0143804975 -0.0074886643 -0.0048860225 -0.0001074983 0.0042165906 -0.0172293002 -0.0015436882 0.0012333500 0.0123770817 -0.0066002341 0.0187671488 -0.0002233018 -0.0096978395 -0.0090040334 0.0122501642 -0.0049577887 -0.0007629037 0.0142034358 0.0063787120 -0.0113318239 -0.0010385560 0.0081896044 0.0083581106 0.0001128707 0.0091652506 0.0144636876 -0.0019884280 -0.0128368118 0.0043463494 0.0081921886 0.0092050994 0.0005801811 -0.0060354298 -0.0017634843 0.0069247685 -0.0080803623 0.0080842065 -0.0062804338 -0.0046222817 -0.0172980862 -0.0135779228 -0.0038352978 0.0002728870 -0.0043152961 -0.0113502838 0.0052835553 -0.0119211204 0.0066438471 -0.0046571073 0.0000107952 0.0010189285 0.0012306157 0.0128322194 0.0068584580 0.0011748686 -0.0033425440 0.0142570618 0.0143292721 0.0046330093 -0.0019627599 0.0040928020 0.0167264681 -0.0030105789 -0.0124752793 0.0121503559 0.0002192403 -0.0157271400 -0.0043053921 0.0026326352 -0.0035531525 -0.0150146718 0.0028594750 0.0125755513 0.0031063167 0.0028158756 -0.0012281766 -0.0010381669 -0.0125771214 -0.0095980110 0.0124301536 -0.0017779967 -0.0034540639 0.0107729977 0.0133905677 0.0069856246 -0.0039975668 0.0166573113 0.0060795330 -0.0109757382 0.0021741389 0.0022004005 -0.0080410707 -0.0105206491 0.0071721298 -0.0105779565 -0.0090865820 -0.0004134229 0.0013364124 -0.0151472563 -0.0078755135 0.0126319563 -0.0066276151 -0.0070089443 0.0110896905 0.0094693267 0.0009410077 -0.0017426220 0.0153330625 -0.0116947334 -0.0062506308 -0.0063627996 -0.0033635065 0.0094353389 0.0064267485 0.0050106625 0.0082155670 -0.0121166182 0.0035036560 0.0084493285 -0.0002143418 0.0134572109 -0.0081192691 -0.0012429040 -0.0046516402 -0.0019724417 -0.0116473973 --------------------------------------------------- Net gradient: 6.703984e-10 2.521080e-11 -4.438419e-10 Net torque: -7.946464e-03 2.941530e-03 -1.596104e-03 Total processing time: 78.76 sec Job finished: Mon Sep 4 16:00:05 2017