Task 38582744

Name HIF2A_A01_A39_r0_1-QUICO_ATM_GAFF2_LOMAP_HIF2A-3-5-RND2173_0
Workunit 31547008
Created 13 Dec 2025, 10:55:15 UTC
Sent 13 Dec 2025, 10:55:21 UTC
Report deadline 18 Dec 2025, 10:55:21 UTC
Received 13 Dec 2025, 17:55:54 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 633519
Run time 4 hours 4 min 4 sec
CPU time 3 hours 56 min 57 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 10,951.87 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 465.79 MB
Peak swap size 6.48 GB
Peak disk usage 2.96 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
06:06:29 (30780): wrapper (7.9.26016): starting
06:06:29 (30780): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A39_0.pdb
QB_A01_A39_0.xml
QB_A01_A39_equil.pdb
QB_A01_A39.inpcrd
QB_A01_A39_input.yaml
QB_A01_A39_mdlambda.pdb
QB_A01_A39_min.pdb
QB_A01_A39_npt.pdb
QB_A01_A39.pdb
QB_A01_A39.prmtop
QB_A01_A39_sys.xml
QB_A01_A39_therm.pdb
run.bat
run.sh
06:06:30 (30780): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:06:30 (30780): 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\1\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\1\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
10:20:56 (30780): C:/Windows/system32/cmd.exe exited; CPU time 14217.437500
10:20:56 (30780): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 320726109 bytes.
Dumping objects ->
{3835602} normal block at 0x000002208AA4D960, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835591} normal block at 0x000002208AA4D570, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835580} normal block at 0x000002208AA4D7A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835569} normal block at 0x000002208AA4D5E0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835558} normal block at 0x0000022088CA48C0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835527} normal block at 0x000002208AA99500, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835516} normal block at 0x000002208AAAE730, 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) : {3835513} normal block at 0x0000022088C9D530, 8 bytes long.
 Data: <  0&#137;    > 00 00 30 89 20 02 00 00 
{3834712} normal block at 0x000002208AAAE9F0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x0000022088C9DE40, 8 bytes long.
 Data: <p&#213;&#200;     > 70 D5 C8 88 20 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000022088C91360, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000022088C91C90, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x0000022088CA5950, 16 bytes long.
 Data: <&#248;e&#202;             > F8 65 CA 88 20 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000022088CA5630, 16 bytes long.
 Data: <&#208;e&#202;             > D0 65 CA 88 20 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000022088CA1140, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x0000022088CA5770, 16 bytes long.
 Data: <&#168;e&#202;             > A8 65 CA 88 20 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000022088CA6260, 16 bytes long.
 Data: < e&#202;             > 80 65 CA 88 20 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000022088CA5B80, 16 bytes long.
 Data: <Xe&#202;             > 58 65 CA 88 20 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000022088CA54A0, 16 bytes long.
 Data: <0e&#202;             > 30 65 CA 88 20 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000022088CA4BD0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x0000022088CA5450, 16 bytes long.
 Data: <(&#179;&#200;             > 28 B3 C8 88 20 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000022088CA10E0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x0000022088CA5400, 16 bytes long.
 Data: < &#179;&#200;             > 00 B3 C8 88 20 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000022088CA55E0, 16 bytes long.
 Data: <&#216;&#178;&#200;             > D8 B2 C8 88 20 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000022088CA5C70, 16 bytes long.
 Data: <&#176;&#178;&#200;             > B0 B2 C8 88 20 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000022088CA5590, 16 bytes long.
 Data: < &#178;&#200;             > 88 B2 C8 88 20 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000022088CA5E50, 16 bytes long.
 Data: <`&#178;&#200;             > 60 B2 C8 88 20 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000022088CA5EF0, 16 bytes long.
 Data: <8&#178;&#200;             > 38 B2 C8 88 20 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000022088CA08A0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x0000022088CA5540, 16 bytes long.
 Data: < &#178;&#200;             > 10 B2 C8 88 20 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000022088C8B210, 320 bytes long.
 Data: <@U&#202;     &#160; &#202;     > 40 55 CA 88 20 02 00 00 A0 08 CA 88 20 02 00 00 
{274} normal block at 0x0000022088CA5B30, 16 bytes long.
 Data: < e&#202;             > 10 65 CA 88 20 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000022088CA53B0, 16 bytes long.
 Data: <&#232;d&#202;             > E8 64 CA 88 20 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000022088CA0840, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x0000022088CA6210, 16 bytes long.
 Data: <&#192;d&#202;             > C0 64 CA 88 20 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000022088CA0D20, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x0000022088CA5A90, 16 bytes long.
 Data: < d&#202;             > 08 64 CA 88 20 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000022088CA5AE0, 16 bytes long.
 Data: <&#224;c&#202;             > E0 63 CA 88 20 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000022088CA5720, 16 bytes long.
 Data: <&#184;c&#202;             > B8 63 CA 88 20 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000022088CA5E00, 16 bytes long.
 Data: < c&#202;             > 90 63 CA 88 20 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000022088CA5CC0, 16 bytes long.
 Data: <hc&#202;             > 68 63 CA 88 20 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000022088CA5810, 16 bytes long.
 Data: <@c&#202;             > 40 63 CA 88 20 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000022088CA5F40, 16 bytes long.
 Data: < G&#202;             > 00 47 CA 88 20 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000022088CA4700, 40 bytes long.
 Data: <@_&#202;      &#149;&#169;&#138;    > 40 5F CA 88 20 02 00 00 00 95 A9 8A 20 02 00 00 
{260} normal block at 0x0000022088CA5360, 16 bytes long.
 Data: < c&#202;             > 20 63 CA 88 20 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000022088CA5A40, 16 bytes long.
 Data: <&#248;b&#202;             > F8 62 CA 88 20 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000022088CA1380, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x0000022088CA59F0, 16 bytes long.
 Data: <&#208;b&#202;             > D0 62 CA 88 20 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000022088CA62D0, 992 bytes long.
 Data: <&#240;Y&#202;       &#202;     > F0 59 CA 88 20 02 00 00 80 13 CA 88 20 02 00 00 
{92} normal block at 0x0000022088CA07E0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x0000022088C9CF90, 16 bytes long.
 Data: < N&#202;             > 00 4E CA 88 20 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000022088CA4E00, 40 bytes long.
 Data: < &#207;&#201;     &#224; &#202;     > 90 CF C9 88 20 02 00 00 E0 07 CA 88 20 02 00 00 
{69} normal block at 0x0000022088C9D940, 16 bytes long.
 Data: < &#234;&#137;&#133;&#247;           > 80 EA 89 85 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000022088C9DC10, 16 bytes long.
 Data: <@&#233;&#137;&#133;&#247;           > 40 E9 89 85 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000022088C9DD00, 16 bytes long.
 Data: <&#248;W&#134;&#133;&#247;           > F8 57 86 85 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000022088C9DA80, 16 bytes long.
 Data: <&#216;W&#134;&#133;&#247;           > D8 57 86 85 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000022088C9D3F0, 16 bytes long.
 Data: <P &#134;&#133;&#247;           > 50 04 86 85 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000022088C9DC60, 16 bytes long.
 Data: <0 &#134;&#133;&#247;           > 30 04 86 85 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000022088C9DBC0, 16 bytes long.
 Data: <&#224; &#134;&#133;&#247;           > E0 02 86 85 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000022088C9D030, 16 bytes long.
 Data: <  &#134;&#133;&#247;           > 10 04 86 85 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000022088C9D080, 16 bytes long.
 Data: <p &#134;&#133;&#247;           > 70 04 86 85 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000022088C9D8F0, 16 bytes long.
 Data: < &#192;&#132;&#133;&#247;           > 18 C0 84 85 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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