Task 38581939

Name PFKFB3_A23_A32_r0_2-QUICO_ATM_GAFF2_LOMAP_PFKFB3-1-5-RND8879_0
Workunit 31546327
Created 12 Dec 2025, 17:39:55 UTC
Sent 12 Dec 2025, 17:40:10 UTC
Report deadline 17 Dec 2025, 17:40:10 UTC
Received 13 Dec 2025, 5:11:11 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 526681
Run time 10 hours 37 min 54 sec
CPU time 10 hours 37 min 54 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 41,935.84 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 808.85 MB
Peak swap size 16.14 GB
Peak disk usage 4.23 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
09:49:25 (18992): wrapper (7.9.26016): starting
09:49:25 (18992): 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
09:49:40 (18992): Library/usr/bin/tar.exe exited; CPU time 0.906250
09:49:40 (18992): 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\66\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\66\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
20:46:45 (18992): C:/Windows/system32/cmd.exe exited; CPU time 38274.046875
20:46:45 (18992): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 bytes in 8 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 834118705 bytes.
Dumping objects ->
{3835249} normal block at 0x00000205FAB418D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835238} normal block at 0x00000205FAB41630, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835227} normal block at 0x00000205FAB41860, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835216} normal block at 0x00000205FAB41BE0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835205} normal block at 0x00000205F8C28FD0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835174} normal block at 0x00000205FAAF33C0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835163} normal block at 0x00000205FAB06E50, 102 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) : {3835160} normal block at 0x00000205F8C2E6C0, 8 bytes long.
 Data: <  &#186;&#248;    > 00 00 BA F8 05 02 00 00 
{3834545} normal block at 0x00000205FAB06C40, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833949} normal block at 0x00000205F8C2E850, 8 bytes long.
 Data: <0 &#180;&#250;    > 30 03 B4 FA 05 02 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x00000205F8C1DB40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000205F8C19800, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x00000205F8C2E7B0, 16 bytes long.
 Data: <&#184;&#248;&#194;&#248;            > B8 F8 C2 F8 05 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000205F8C2EA80, 16 bytes long.
 Data: < &#248;&#194;&#248;            > 90 F8 C2 F8 05 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000205F8C2A340, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x00000205F8C2E760, 16 bytes long.
 Data: <h&#248;&#194;&#248;            > 68 F8 C2 F8 05 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000205F8C2EC10, 16 bytes long.
 Data: <@&#248;&#194;&#248;            > 40 F8 C2 F8 05 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000205F8C2E800, 16 bytes long.
 Data: < &#248;&#194;&#248;            > 18 F8 C2 F8 05 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000205F8C2EFD0, 16 bytes long.
 Data: <&#240;&#247;&#194;&#248;            > F0 F7 C2 F8 05 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000205F8C28CC0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x00000205F8C2F2A0, 16 bytes long.
 Data: <8&#135;&#193;&#248;            > 38 87 C1 F8 05 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000205F8C2AA00, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x00000205F8C2ED50, 16 bytes long.
 Data: < &#135;&#193;&#248;            > 10 87 C1 F8 05 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000205F8C2E710, 16 bytes long.
 Data: <&#232;&#134;&#193;&#248;            > E8 86 C1 F8 05 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000205F8C2F200, 16 bytes long.
 Data: <&#192;&#134;&#193;&#248;            > C0 86 C1 F8 05 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000205F8C2EA30, 16 bytes long.
 Data: < &#134;&#193;&#248;            > 98 86 C1 F8 05 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000205F8C2EC60, 16 bytes long.
 Data: <p&#134;&#193;&#248;            > 70 86 C1 F8 05 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000205F8C2F520, 16 bytes long.
 Data: <H&#134;&#193;&#248;            > 48 86 C1 F8 05 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000205F8C2A520, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x00000205F8C2F110, 16 bytes long.
 Data: < &#134;&#193;&#248;            > 20 86 C1 F8 05 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000205F8C18620, 320 bytes long.
 Data: < &#241;&#194;&#248;     &#165;&#194;&#248;    > 10 F1 C2 F8 05 02 00 00 20 A5 C2 F8 05 02 00 00 
{270} normal block at 0x00000205F8C2E670, 16 bytes long.
 Data: <&#208;&#247;&#194;&#248;            > D0 F7 C2 F8 05 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000205F8C2F4D0, 16 bytes long.
 Data: <&#168;&#247;&#194;&#248;            > A8 F7 C2 F8 05 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000205F8C2A4C0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x00000205F8C2E620, 16 bytes long.
 Data: < &#247;&#194;&#248;            > 80 F7 C2 F8 05 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000205F8C2AC40, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x00000205F8C2F2F0, 16 bytes long.
 Data: <&#200;&#246;&#194;&#248;            > C8 F6 C2 F8 05 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000205F8C2F070, 16 bytes long.
 Data: <&#160;&#246;&#194;&#248;            > A0 F6 C2 F8 05 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000205F8C2F1B0, 16 bytes long.
 Data: <x&#246;&#194;&#248;            > 78 F6 C2 F8 05 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000205F8C2F3E0, 16 bytes long.
 Data: <P&#246;&#194;&#248;            > 50 F6 C2 F8 05 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000205F8C2EDF0, 16 bytes long.
 Data: <(&#246;&#194;&#248;            > 28 F6 C2 F8 05 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000205F8C2F160, 16 bytes long.
 Data: < &#246;&#194;&#248;            > 00 F6 C2 F8 05 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000205F8C2F020, 16 bytes long.
 Data: <@ &#194;&#248;            > 40 90 C2 F8 05 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000205F8C29040, 40 bytes long.
 Data: < &#240;&#194;&#248;    &#192;3&#175;&#250;    > 20 F0 C2 F8 05 02 00 00 C0 33 AF FA 05 02 00 00 
{256} normal block at 0x00000205F8C2ED00, 16 bytes long.
 Data: <&#224;&#245;&#194;&#248;            > E0 F5 C2 F8 05 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000205F8C2F480, 16 bytes long.
 Data: <&#184;&#245;&#194;&#248;            > B8 F5 C2 F8 05 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000205F8C2AB20, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x00000205F8C2EB70, 16 bytes long.
 Data: < &#245;&#194;&#248;            > 90 F5 C2 F8 05 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x00000205F8C2F590, 992 bytes long.
 Data: <p&#235;&#194;&#248;     &#171;&#194;&#248;    > 70 EB C2 F8 05 02 00 00 20 AB C2 F8 05 02 00 00 
{88} normal block at 0x00000205F8C2AD60, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x00000205F8C1C570, 16 bytes long.
 Data: <P&#140;&#194;&#248;            > 50 8C C2 F8 05 02 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x00000205F8C28C50, 40 bytes long.
 Data: <p&#197;&#193;&#248;    `&#173;&#194;&#248;    > 70 C5 C1 F8 05 02 00 00 60 AD C2 F8 05 02 00 00 
{65} normal block at 0x00000205F8C1C340, 16 bytes long.
 Data: < &#234;Pd&#246;           > 80 EA 50 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000205F8C1C0C0, 16 bytes long.
 Data: <@&#233;Pd&#246;           > 40 E9 50 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000205F8C1BF80, 16 bytes long.
 Data: <&#248;WMd&#246;           > F8 57 4D 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000205F8C1BD50, 16 bytes long.
 Data: <&#216;WMd&#246;           > D8 57 4D 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000205F8C1B8A0, 16 bytes long.
 Data: <P Md&#246;           > 50 04 4D 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000205F8C1C3E0, 16 bytes long.
 Data: <0 Md&#246;           > 30 04 4D 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000205F8C1BD00, 16 bytes long.
 Data: <&#224; Md&#246;           > E0 02 4D 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000205F8C1BF30, 16 bytes long.
 Data: <  Md&#246;           > 10 04 4D 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000205F8C1C4D0, 16 bytes long.
 Data: <p Md&#246;           > 70 04 4D 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000205F8C1BA80, 16 bytes long.
 Data: < &#192;Kd&#246;           > 18 C0 4B 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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