Task 38583172

Name PFKFB3_A12_A14_r0_4-QUICO_ATM_GAFF2_LOMAP_PFKFB3-3-5-RND9815_0
Workunit 31547351
Created 13 Dec 2025, 21:27:59 UTC
Sent 13 Dec 2025, 21:28:06 UTC
Report deadline 18 Dec 2025, 21:28:06 UTC
Received 14 Dec 2025, 5:25:35 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 585156
Run time 7 hours 40 min 51 sec
CPU time 7 hours 40 min 26 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 43,947.45 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 788.50 MB
Peak swap size 7.09 GB
Peak disk usage 3.68 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
22:35:40 (36112): wrapper (7.9.26016): starting
22:35:40 (36112): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A14_0.pdb
QB_A12_A14_0.xml
QB_A12_A14_equil.pdb
QB_A12_A14.inpcrd
QB_A12_A14_input.yaml
QB_A12_A14_mdlambda.pdb
QB_A12_A14_min.pdb
QB_A12_A14_npt.pdb
QB_A12_A14.pdb
QB_A12_A14.prmtop
QB_A12_A14_sys.xml
QB_A12_A14_therm.pdb
run.bat
run.sh
22:35:43 (36112): Library/usr/bin/tar.exe exited; CPU time 0.015625
22:35:43 (36112): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
  WARNING: The script pyaml.exe is installed in 'C:\ProgramData\BOINC\slots\4\Scripts' which is not on PATH.
  Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
  WARNING: The scripts abfe_production.exe, abfe_structprep.exe, make_atm_system_from_amber.exe, make_atm_system_from_pdb.exe, make_atm_system_from_rcpt_lig.exe, rbfe_production.exe and rbfe_structprep.exe are installed in 'C:\ProgramData\BOINC\slots\4\Scripts' which is not on PATH.
  Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
06:15:18 (36112): C:/Windows/system32/cmd.exe exited; CPU time 27626.453125
06:15:18 (36112): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 bytes in 8 Normal Blocks.
1144 bytes in 1 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 585908220 bytes.
Dumping objects ->
{3835239} normal block at 0x000002839E437330, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835228} normal block at 0x000002839E437800, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835217} normal block at 0x000002839E437E20, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835206} normal block at 0x000002839E437790, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835195} normal block at 0x000002839C76D720, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835164} normal block at 0x000002839E34EC40, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835153} normal block at 0x000002839E34F3F0, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
..\api\boinc_api.cpp(309) : {3835150} normal block at 0x000002839C767480, 8 bytes long.
 Data: <  i&#156;&#131;   > 00 00 69 9C 83 02 00 00 
{3834544} normal block at 0x000002839E34F710, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x000002839C766E90, 8 bytes long.
 Data: <`&#212;"&#158;&#131;   > 60 D4 22 9E 83 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000002839C773FC0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002839C756110, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000002839C775C80, 16 bytes long.
 Data: <&#184;`w&#156;&#131;           > B8 60 77 9C 83 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002839C775B40, 16 bytes long.
 Data: < `w&#156;&#131;           > 90 60 77 9C 83 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002839C76BC60, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000002839C775500, 16 bytes long.
 Data: <h`w&#156;&#131;           > 68 60 77 9C 83 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002839C775410, 16 bytes long.
 Data: <@`w&#156;&#131;           > 40 60 77 9C 83 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002839C775AA0, 16 bytes long.
 Data: < `w&#156;&#131;           > 18 60 77 9C 83 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002839C7753C0, 16 bytes long.
 Data: <&#240;_w&#156;&#131;           > F0 5F 77 9C 83 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002839C76D790, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000002839C775A50, 16 bytes long.
 Data: <&#168;`u&#156;&#131;           > A8 60 75 9C 83 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002839C76B9C0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000002839C775780, 16 bytes long.
 Data: < `u&#156;&#131;           > 80 60 75 9C 83 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002839C775730, 16 bytes long.
 Data: <X`u&#156;&#131;           > 58 60 75 9C 83 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002839C774E20, 16 bytes long.
 Data: <0`u&#156;&#131;           > 30 60 75 9C 83 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002839C7758C0, 16 bytes long.
 Data: < `u&#156;&#131;           > 08 60 75 9C 83 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002839C775870, 16 bytes long.
 Data: <&#224;_u&#156;&#131;           > E0 5F 75 9C 83 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002839C775C30, 16 bytes long.
 Data: <&#184;_u&#156;&#131;           > B8 5F 75 9C 83 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002839C76C140, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x000002839C775140, 16 bytes long.
 Data: < _u&#156;&#131;           > 90 5F 75 9C 83 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002839C755F90, 320 bytes long.
 Data: <@Qw&#156;&#131;   @&#193;v&#156;&#131;   > 40 51 77 9C 83 02 00 00 40 C1 76 9C 83 02 00 00 
{276} normal block at 0x000002839C7754B0, 16 bytes long.
 Data: <&#208;_w&#156;&#131;           > D0 5F 77 9C 83 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002839C7756E0, 16 bytes long.
 Data: <&#168;_w&#156;&#131;           > A8 5F 77 9C 83 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002839C76C380, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000002839C774F10, 16 bytes long.
 Data: < _w&#156;&#131;           > 80 5F 77 9C 83 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002839C76C320, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000002839C775460, 16 bytes long.
 Data: <&#200;^w&#156;&#131;           > C8 5E 77 9C 83 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002839C774FB0, 16 bytes long.
 Data: <&#160;^w&#156;&#131;           > A0 5E 77 9C 83 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002839C775370, 16 bytes long.
 Data: <x^w&#156;&#131;           > 78 5E 77 9C 83 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002839C7752D0, 16 bytes long.
 Data: <P^w&#156;&#131;           > 50 5E 77 9C 83 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002839C775AF0, 16 bytes long.
 Data: <(^w&#156;&#131;           > 28 5E 77 9C 83 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002839C774E70, 16 bytes long.
 Data: < ^w&#156;&#131;           > 00 5E 77 9C 83 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002839C775BE0, 16 bytes long.
 Data: <&#240;&#219;v&#156;&#131;           > F0 DB 76 9C 83 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002839C76DBF0, 40 bytes long.
 Data: <&#224;[w&#156;&#131;   @&#236;4&#158;&#131;   > E0 5B 77 9C 83 02 00 00 40 EC 34 9E 83 02 00 00 
{262} normal block at 0x000002839C775A00, 16 bytes long.
 Data: <&#224;]w&#156;&#131;           > E0 5D 77 9C 83 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002839C7755A0, 16 bytes long.
 Data: <&#184;]w&#156;&#131;           > B8 5D 77 9C 83 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002839C76BD80, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000002839C774F60, 16 bytes long.
 Data: < ]w&#156;&#131;           > 90 5D 77 9C 83 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002839C775D90, 992 bytes long.
 Data: <`Ow&#156;&#131;    &#189;v&#156;&#131;   > 60 4F 77 9C 83 02 00 00 80 BD 76 9C 83 02 00 00 
{94} normal block at 0x000002839C76BE40, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000002839C7674D0, 16 bytes long.
 Data: < &#219;v&#156;&#131;           > 80 DB 76 9C 83 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000002839C76DB80, 40 bytes long.
 Data: <&#208;tv&#156;&#131;   @&#190;v&#156;&#131;   > D0 74 76 9C 83 02 00 00 40 BE 76 9C 83 02 00 00 
{71} normal block at 0x000002839C766BC0, 16 bytes long.
 Data: < &#234;&#190;&#167;&#246;           > 80 EA BE A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002839C767110, 16 bytes long.
 Data: <@&#233;&#190;&#167;&#246;           > 40 E9 BE A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002839C767610, 16 bytes long.
 Data: <&#248;W&#187;&#167;&#246;           > F8 57 BB A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002839C767840, 16 bytes long.
 Data: <&#216;W&#187;&#167;&#246;           > D8 57 BB A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002839C766CB0, 16 bytes long.
 Data: <P &#187;&#167;&#246;           > 50 04 BB A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002839C7672F0, 16 bytes long.
 Data: <0 &#187;&#167;&#246;           > 30 04 BB A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002839C7672A0, 16 bytes long.
 Data: <&#224; &#187;&#167;&#246;           > E0 02 BB A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002839C766B70, 16 bytes long.
 Data: <  &#187;&#167;&#246;           > 10 04 BB A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002839C767070, 16 bytes long.
 Data: <p &#187;&#167;&#246;           > 70 04 BB A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002839C7679D0, 16 bytes long.
 Data: < &#192;&#185;&#167;&#246;           > 18 C0 B9 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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