Task 38582455

Name HIF2A_A29_A02_r0_2-QUICO_ATM_GAFF2_LOMAP_HIF2A-2-5-RND4892_0
Workunit 31546765
Created 13 Dec 2025, 5:13:52 UTC
Sent 13 Dec 2025, 5:13:57 UTC
Report deadline 18 Dec 2025, 5:13:57 UTC
Received 13 Dec 2025, 13:08:30 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 518555
Run time 2 hours 50 min 32 sec
CPU time 2 hours 39 min 28 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 7,470.60 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 449.07 MB
Peak swap size 3.42 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>7.16.7</core_client_version>
<![CDATA[
<stderr_txt>
05:17:37 (16896): wrapper (7.9.26016): starting
05:17:37 (16896): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A29_A02_0.pdb
QB_A29_A02_0.xml
QB_A29_A02_equil.pdb
QB_A29_A02.inpcrd
QB_A29_A02_input.yaml
QB_A29_A02_mdlambda.pdb
QB_A29_A02_min.pdb
QB_A29_A02_npt.pdb
QB_A29_A02.pdb
QB_A29_A02.prmtop
QB_A29_A02_sys.xml
QB_A29_A02_therm.pdb
run.bat
run.sh
05:17:38 (16896): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:17:38 (16896): 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\0\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\0\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
08:07:30 (16896): C:/Windows/system32/cmd.exe exited; CPU time 9568.656250
08:07:30 (16896): 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: 218506487 bytes.
Dumping objects ->
{3835264} normal block at 0x00000284BC51DD10, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835253} normal block at 0x00000284BC51E170, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835242} normal block at 0x00000284BAA04A30, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835231} normal block at 0x00000284BAA04F00, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835220} normal block at 0x00000284BAA04E20, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835189} normal block at 0x00000284BC568B30, 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) : {3835176} normal block at 0x00000284BA9FDA90, 8 bytes long.
 Data: <  &#214;&#186;&#132;   > 00 00 D6 BA 84 02 00 00 
{3833969} normal block at 0x00000284BA9FDE00, 8 bytes long.
 Data: < 5_&#188;&#132;   > 10 35 5F BC 84 02 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x00000284BA9F1390, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x00000284BA9F1FD0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{300} normal block at 0x00000284BAA06690, 16 bytes long.
 Data: <xj&#160;&#186;&#132;           > 78 6A A0 BA 84 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x00000284BAA05CE0, 16 bytes long.
 Data: <Pj&#160;&#186;&#132;           > 50 6A A0 BA 84 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000284BA9FFBE0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{297} normal block at 0x00000284BAA06190, 16 bytes long.
 Data: <(j&#160;&#186;&#132;           > 28 6A A0 BA 84 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000284BAA06140, 16 bytes long.
 Data: < j&#160;&#186;&#132;           > 00 6A A0 BA 84 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000284BAA05970, 16 bytes long.
 Data: <&#216;i&#160;&#186;&#132;           > D8 69 A0 BA 84 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000284BAA06550, 16 bytes long.
 Data: <&#176;i&#160;&#186;&#132;           > B0 69 A0 BA 84 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000284BAA04F70, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{292} normal block at 0x00000284BAA060A0, 16 bytes long.
 Data: <X &#159;&#186;&#132;           > 58 08 9F BA 84 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000284BA9FFEE0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{290} normal block at 0x00000284BAA06640, 16 bytes long.
 Data: <0 &#159;&#186;&#132;           > 30 08 9F BA 84 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000284BAA061E0, 16 bytes long.
 Data: <  &#159;&#186;&#132;           > 08 08 9F BA 84 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000284BAA05AB0, 16 bytes long.
 Data: <&#224; &#159;&#186;&#132;           > E0 07 9F BA 84 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000284BAA05FB0, 16 bytes long.
 Data: <&#184; &#159;&#186;&#132;           > B8 07 9F BA 84 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000284BAA05F60, 16 bytes long.
 Data: <  &#159;&#186;&#132;           > 90 07 9F BA 84 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000284BAA05E70, 16 bytes long.
 Data: <h &#159;&#186;&#132;           > 68 07 9F BA 84 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000284BA9FFB80, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{282} normal block at 0x00000284BAA05BF0, 16 bytes long.
 Data: <@ &#159;&#186;&#132;           > 40 07 9F BA 84 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000284BA9F0740, 320 bytes long.
 Data: <&#240;[&#160;&#186;&#132;    &#251;&#159;&#186;&#132;   > F0 5B A0 BA 84 02 00 00 80 FB 9F BA 84 02 00 00 
{280} normal block at 0x00000284BAA060F0, 16 bytes long.
 Data: < i&#160;&#186;&#132;           > 90 69 A0 BA 84 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000284BAA05DD0, 16 bytes long.
 Data: <hi&#160;&#186;&#132;           > 68 69 A0 BA 84 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000284BA9FF5E0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{277} normal block at 0x00000284BAA06050, 16 bytes long.
 Data: <@i&#160;&#186;&#132;           > 40 69 A0 BA 84 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000284BA9FF880, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{275} normal block at 0x00000284BAA06500, 16 bytes long.
 Data: < h&#160;&#186;&#132;           > 88 68 A0 BA 84 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000284BAA05F10, 16 bytes long.
 Data: <`h&#160;&#186;&#132;           > 60 68 A0 BA 84 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000284BAA05D80, 16 bytes long.
 Data: <8h&#160;&#186;&#132;           > 38 68 A0 BA 84 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000284BAA064B0, 16 bytes long.
 Data: < h&#160;&#186;&#132;           > 10 68 A0 BA 84 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000284BAA06230, 16 bytes long.
 Data: <&#232;g&#160;&#186;&#132;           > E8 67 A0 BA 84 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000284BAA06000, 16 bytes long.
 Data: <&#192;g&#160;&#186;&#132;           > C0 67 A0 BA 84 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000284BAA05C90, 16 bytes long.
 Data: <&#208;L&#160;&#186;&#132;           > D0 4C A0 BA 84 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000284BAA04CD0, 40 bytes long.
 Data: < \&#160;&#186;&#132;   0&#139;V&#188;&#132;   > 90 5C A0 BA 84 02 00 00 30 8B 56 BC 84 02 00 00 
{266} normal block at 0x00000284BAA06410, 16 bytes long.
 Data: <&#160;g&#160;&#186;&#132;           > A0 67 A0 BA 84 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000284BAA063C0, 16 bytes long.
 Data: <xg&#160;&#186;&#132;           > 78 67 A0 BA 84 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000284BAA00300, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{263} normal block at 0x00000284BAA05920, 16 bytes long.
 Data: <Pg&#160;&#186;&#132;           > 50 67 A0 BA 84 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000284BAA06750, 992 bytes long.
 Data: < Y&#160;&#186;&#132;     &#160;&#186;&#132;   > 20 59 A0 BA 84 02 00 00 00 03 A0 BA 84 02 00 00 
{98} normal block at 0x00000284BA9FF940, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{97} normal block at 0x00000284BA9FD1D0, 16 bytes long.
 Data: < &#224;&#158;&#186;&#132;           > 00 E0 9E BA 84 02 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x00000284BA9EE000, 40 bytes long.
 Data: <&#208;&#209;&#159;&#186;&#132;   @&#249;&#159;&#186;&#132;   > D0 D1 9F BA 84 02 00 00 40 F9 9F BA 84 02 00 00 
{75} normal block at 0x00000284BA9FDA40, 16 bytes long.
 Data: < &#234; &#239;&#247;           > 80 EA 03 EF F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x00000284BA9FD2C0, 16 bytes long.
 Data: <@&#233; &#239;&#247;           > 40 E9 03 EF F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x00000284BA9FDE50, 16 bytes long.
 Data: <&#248;W &#239;&#247;           > F8 57 00 EF F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x00000284BA9FD270, 16 bytes long.
 Data: <&#216;W &#239;&#247;           > D8 57 00 EF F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000284BA9FDF40, 16 bytes long.
 Data: <P  &#239;&#247;           > 50 04 00 EF F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000284BA9FD950, 16 bytes long.
 Data: <0  &#239;&#247;           > 30 04 00 EF F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000284BA9FE0D0, 16 bytes long.
 Data: <&#224;  &#239;&#247;           > E0 02 00 EF F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000284BA9FD6D0, 16 bytes long.
 Data: <   &#239;&#247;           > 10 04 00 EF F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000284BA9FD900, 16 bytes long.
 Data: <p  &#239;&#247;           > 70 04 00 EF F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000284BA9FD8B0, 16 bytes long.
 Data: < &#192;&#254;&#238;&#247;           > 18 C0 FE EE F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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