Task 38581184

Name PFKFB3_A23_A32_r0_5-QUICO_ATM_GAFF2_LOMAP_PFKFB3-0-5-RND3847_0
Workunit 31545710
Created 12 Dec 2025, 10:37:53 UTC
Sent 12 Dec 2025, 10:38:16 UTC
Report deadline 17 Dec 2025, 10:38:16 UTC
Received 13 Dec 2025, 8:10:48 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 605927
Run time 10 hours 45 min 59 sec
CPU time 9 hours 22 min 10 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 83,564.04 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 785.57 MB
Peak swap size 7.61 GB
Peak disk usage 3.64 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
22:25:13 (43864): wrapper (7.9.26016): starting
22:25:13 (43864): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A23_A32_0.pdb
QB_A23_A32_0.xml
QB_A23_A32_equil.pdb
QB_A23_A32.inpcrd
QB_A23_A32_input.yaml
QB_A23_A32_mdlambda.pdb
QB_A23_A32_min.pdb
QB_A23_A32_npt.pdb
QB_A23_A32.pdb
QB_A23_A32.prmtop
QB_A23_A32_sys.xml
QB_A23_A32_therm.pdb
run.bat
run.sh
22:25:20 (43864): Library/usr/bin/tar.exe exited; CPU time 0.015625
22:25:20 (43864): 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\17\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\17\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
09:08:43 (43864): C:/Windows/system32/cmd.exe exited; CPU time 33730.234375
09:08:43 (43864): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 795150573 bytes.
Dumping objects ->
{3835386} normal block at 0x000001C792771330, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835375} normal block at 0x000001C792771410, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835364} normal block at 0x000001C792770BC0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835353} normal block at 0x000001C792770B50, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835342} normal block at 0x000001C792770C30, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835311} normal block at 0x000001C790A51060, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835298} normal block at 0x000001C790A4EDF0, 8 bytes long.
 Data: <  Q&#146;&#199;   > 00 00 51 92 C7 01 00 00 
{3833981} normal block at 0x000001C790A4F340, 8 bytes long.
 Data: <&#208;&#230;&#163; &#199;   > D0 E6 A3 90 C7 01 00 00 
..\zip\boinc_zip.cpp(122) : {322} normal block at 0x000001C790A41E90, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{307} normal block at 0x000001C790A428F0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{306} normal block at 0x000001C790A58E80, 16 bytes long.
 Data: <&#184;&#146;&#165; &#199;           > B8 92 A5 90 C7 01 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x000001C790A58A70, 16 bytes long.
 Data: < &#146;&#165; &#199;           > 90 92 A5 90 C7 01 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x000001C790A53E50, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{303} normal block at 0x000001C790A583E0, 16 bytes long.
 Data: <h&#146;&#165; &#199;           > 68 92 A5 90 C7 01 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x000001C790A58430, 16 bytes long.
 Data: <@&#146;&#165; &#199;           > 40 92 A5 90 C7 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001C790A587A0, 16 bytes long.
 Data: < &#146;&#165; &#199;           > 18 92 A5 90 C7 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001C790A58C00, 16 bytes long.
 Data: <&#240;&#145;&#165; &#199;           > F0 91 A5 90 C7 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001C790A53360, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{298} normal block at 0x000001C790A58660, 16 bytes long.
 Data: <&#184;/&#165; &#199;           > B8 2F A5 90 C7 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001C790A543F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{296} normal block at 0x000001C790A581B0, 16 bytes long.
 Data: < /&#165; &#199;           > 90 2F A5 90 C7 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001C790A58AC0, 16 bytes long.
 Data: <h/&#165; &#199;           > 68 2F A5 90 C7 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001C790A580C0, 16 bytes long.
 Data: <@/&#165; &#199;           > 40 2F A5 90 C7 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001C790A58DE0, 16 bytes long.
 Data: < /&#165; &#199;           > 18 2F A5 90 C7 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001C790A58390, 16 bytes long.
 Data: <&#240;.&#165; &#199;           > F0 2E A5 90 C7 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001C790A58570, 16 bytes long.
 Data: <&#200;.&#165; &#199;           > C8 2E A5 90 C7 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001C790A53D30, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{288} normal block at 0x000001C790A587F0, 16 bytes long.
 Data: <&#160;.&#165; &#199;           > A0 2E A5 90 C7 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001C790A52EA0, 320 bytes long.
 Data: <&#240;&#135;&#165; &#199;   0=&#165; &#199;   > F0 87 A5 90 C7 01 00 00 30 3D A5 90 C7 01 00 00 
{286} normal block at 0x000001C790A58340, 16 bytes long.
 Data: <&#208;&#145;&#165; &#199;           > D0 91 A5 90 C7 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001C790A58930, 16 bytes long.
 Data: <&#168;&#145;&#165; &#199;           > A8 91 A5 90 C7 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001C790A53CD0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{283} normal block at 0x000001C790A58980, 16 bytes long.
 Data: < &#145;&#165; &#199;           > 80 91 A5 90 C7 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001C790A54690, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{281} normal block at 0x000001C790A58D90, 16 bytes long.
 Data: <&#200; &#165; &#199;           > C8 90 A5 90 C7 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001C790A58F20, 16 bytes long.
 Data: <&#160; &#165; &#199;           > A0 90 A5 90 C7 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001C790A58070, 16 bytes long.
 Data: <x &#165; &#199;           > 78 90 A5 90 C7 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001C790A58840, 16 bytes long.
 Data: <P &#165; &#199;           > 50 90 A5 90 C7 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001C790A58610, 16 bytes long.
 Data: <( &#165; &#199;           > 28 90 A5 90 C7 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001C790A582A0, 16 bytes long.
 Data: <  &#165; &#199;           > 00 90 A5 90 C7 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001C790A58020, 16 bytes long.
 Data: < 6&#165; &#199;           > 00 36 A5 90 C7 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001C790A53600, 40 bytes long.
 Data: <  &#165; &#199;   ` &#165; &#199;   > 20 80 A5 90 C7 01 00 00 60 10 A5 90 C7 01 00 00 
{272} normal block at 0x000001C790A58750, 16 bytes long.
 Data: <&#224; &#165; &#199;           > E0 8F A5 90 C7 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001C790A58160, 16 bytes long.
 Data: <&#184; &#165; &#199;           > B8 8F A5 90 C7 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001C790A547B0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{269} normal block at 0x000001C790A585C0, 16 bytes long.
 Data: <  &#165; &#199;           > 90 8F A5 90 C7 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001C790A58F90, 992 bytes long.
 Data: <&#192;&#133;&#165; &#199;   &#176;G&#165; &#199;   > C0 85 A5 90 C7 01 00 00 B0 47 A5 90 C7 01 00 00 
{104} normal block at 0x000001C790A54330, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{103} normal block at 0x000001C790A4E760, 16 bytes long.
 Data: < 2&#165; &#199;           > 10 32 A5 90 C7 01 00 00 00 00 00 00 00 00 00 00 
{102} normal block at 0x000001C790A53210, 40 bytes long.
 Data: <`&#231;&#164; &#199;   0C&#165; &#199;   > 60 E7 A4 90 C7 01 00 00 30 43 A5 90 C7 01 00 00 
{81} normal block at 0x000001C790A4E6C0, 16 bytes long.
 Data: < &#234; &#235;&#246;           > 80 EA 18 EB F6 7F 00 00 00 00 00 00 00 00 00 00 
{80} normal block at 0x000001C790A4EEE0, 16 bytes long.
 Data: <@&#233; &#235;&#246;           > 40 E9 18 EB F6 7F 00 00 00 00 00 00 00 00 00 00 
{79} normal block at 0x000001C790A4F200, 16 bytes long.
 Data: <&#248;W &#235;&#246;           > F8 57 15 EB F6 7F 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x000001C790A4EB70, 16 bytes long.
 Data: <&#216;W &#235;&#246;           > D8 57 15 EB F6 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x000001C790A4F2F0, 16 bytes long.
 Data: <P  &#235;&#246;           > 50 04 15 EB F6 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x000001C790A4E670, 16 bytes long.
 Data: <0  &#235;&#246;           > 30 04 15 EB F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000001C790A4E990, 16 bytes long.
 Data: <&#224;  &#235;&#246;           > E0 02 15 EB F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001C790A4E580, 16 bytes long.
 Data: <   &#235;&#246;           > 10 04 15 EB F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001C790A4EC10, 16 bytes long.
 Data: <p  &#235;&#246;           > 70 04 15 EB F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001C790A4EBC0, 16 bytes long.
 Data: < &#192; &#235;&#246;           > 18 C0 13 EB F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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