Task 38582584

Name HIF2A_A33_A02_r0_2-QUICO_ATM_GAFF2_LOMAP_HIF2A-4-5-RND0672_0
Workunit 31546878
Created 13 Dec 2025, 7:39:36 UTC
Sent 13 Dec 2025, 7:39:44 UTC
Report deadline 18 Dec 2025, 7:39:44 UTC
Received 13 Dec 2025, 16:57:12 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 631829
Run time 9 hours 14 min 15 sec
CPU time 9 hours 9 min 49 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 2,184.74 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 437.20 MB
Peak swap size 4.89 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
08:42:40 (22280): wrapper (7.9.26016): starting
08:42:40 (22280): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A33_A02_0.pdb
QB_A33_A02_0.xml
QB_A33_A02_equil.pdb
QB_A33_A02.inpcrd
QB_A33_A02_input.yaml
QB_A33_A02_mdlambda.pdb
QB_A33_A02_min.pdb
QB_A33_A02_npt.pdb
QB_A33_A02.pdb
QB_A33_A02.prmtop
QB_A33_A02_sys.xml
QB_A33_A02_therm.pdb
run.bat
run.sh
08:42:41 (22280): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:42:41 (22280): 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\27\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\27\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
17:56:48 (22280): C:/Windows/system32/cmd.exe exited; CPU time 32989.765625
17:56:48 (22280): 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: 547190943 bytes.
Dumping objects ->
{3835196} normal block at 0x0000013CA52F13A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835185} normal block at 0x0000013CA52F14F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835174} normal block at 0x0000013CA52F1250, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835163} normal block at 0x0000013CA52F0F40, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835152} normal block at 0x0000013CA52F0CA0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835121} normal block at 0x0000013CA539C890, 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) : {3835108} normal block at 0x0000013CA3885990, 8 bytes long.
 Data: <  P&#165;<   > 00 00 50 A5 3C 01 00 00 
{3833949} normal block at 0x0000013CA3885850, 8 bytes long.
 Data: <&#208;&#234;&#150;&#163;<   > D0 EA 96 A3 3C 01 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x0000013CA3891D00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000013CA3875D60, 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 0x0000013CA3893A60, 16 bytes long.
 Data: <&#168;?&#137;&#163;<           > A8 3F 89 A3 3C 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000013CA3893970, 16 bytes long.
 Data: < ?&#137;&#163;<           > 80 3F 89 A3 3C 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000013CA388C450, 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 0x0000013CA3893920, 16 bytes long.
 Data: <X?&#137;&#163;<           > 58 3F 89 A3 3C 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000013CA3893060, 16 bytes long.
 Data: <0?&#137;&#163;<           > 30 3F 89 A3 3C 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000013CA3892CF0, 16 bytes long.
 Data: < ?&#137;&#163;<           > 08 3F 89 A3 3C 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000013CA3893830, 16 bytes long.
 Data: <&#224;>&#137;&#163;<           > E0 3E 89 A3 3C 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000013CA388A7D0, 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 0x0000013CA38931F0, 16 bytes long.
 Data: <&#248;\&#135;&#163;<           > F8 5C 87 A3 3C 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000013CA388BC70, 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 0x0000013CA3893790, 16 bytes long.
 Data: <&#208;\&#135;&#163;<           > D0 5C 87 A3 3C 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000013CA3892CA0, 16 bytes long.
 Data: <&#168;\&#135;&#163;<           > A8 5C 87 A3 3C 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000013CA38930B0, 16 bytes long.
 Data: < \&#135;&#163;<           > 80 5C 87 A3 3C 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000013CA3893470, 16 bytes long.
 Data: <X\&#135;&#163;<           > 58 5C 87 A3 3C 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000013CA3892B60, 16 bytes long.
 Data: <0\&#135;&#163;<           > 30 5C 87 A3 3C 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000013CA3892BB0, 16 bytes long.
 Data: < \&#135;&#163;<           > 08 5C 87 A3 3C 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000013CA388BF10, 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 0x0000013CA3893880, 16 bytes long.
 Data: <&#224;[&#135;&#163;<           > E0 5B 87 A3 3C 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000013CA3875BE0, 320 bytes long.
 Data: < 8&#137;&#163;<    &#191; &#163;<   > 80 38 89 A3 3C 01 00 00 10 BF 88 A3 3C 01 00 00 
{270} normal block at 0x0000013CA38934C0, 16 bytes long.
 Data: <&#192;>&#137;&#163;<           > C0 3E 89 A3 3C 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000013CA38932E0, 16 bytes long.
 Data: < >&#137;&#163;<           > 98 3E 89 A3 3C 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000013CA388BAF0, 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 0x0000013CA3892FC0, 16 bytes long.
 Data: <p>&#137;&#163;<           > 70 3E 89 A3 3C 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000013CA388BD30, 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 0x0000013CA38939C0, 16 bytes long.
 Data: <&#184;=&#137;&#163;<           > B8 3D 89 A3 3C 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000013CA38935B0, 16 bytes long.
 Data: < =&#137;&#163;<           > 90 3D 89 A3 3C 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000013CA38936F0, 16 bytes long.
 Data: <h=&#137;&#163;<           > 68 3D 89 A3 3C 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000013CA3893560, 16 bytes long.
 Data: <@=&#137;&#163;<           > 40 3D 89 A3 3C 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000013CA3893010, 16 bytes long.
 Data: < =&#137;&#163;<           > 18 3D 89 A3 3C 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000013CA38931A0, 16 bytes long.
 Data: <&#240;<&#137;&#163;<           > F0 3C 89 A3 3C 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000013CA3893420, 16 bytes long.
 Data: <`&#167; &#163;<           > 60 A7 88 A3 3C 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000013CA388A760, 40 bytes long.
 Data: < 4&#137;&#163;<    &#200;9&#165;<   > 20 34 89 A3 3C 01 00 00 90 C8 39 A5 3C 01 00 00 
{256} normal block at 0x0000013CA3893A10, 16 bytes long.
 Data: <&#208;<&#137;&#163;<           > D0 3C 89 A3 3C 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000013CA3892D40, 16 bytes long.
 Data: <&#168;<&#137;&#163;<           > A8 3C 89 A3 3C 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000013CA388B850, 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 0x0000013CA3892B10, 16 bytes long.
 Data: < <&#137;&#163;<           > 80 3C 89 A3 3C 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000013CA3893C80, 992 bytes long.
 Data: < +&#137;&#163;<   P&#184; &#163;<   > 10 2B 89 A3 3C 01 00 00 50 B8 88 A3 3C 01 00 00 
{88} normal block at 0x0000013CA388BFD0, 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 0x0000013CA3885760, 16 bytes long.
 Data: <&#224;&#163; &#163;<           > E0 A3 88 A3 3C 01 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x0000013CA388A3E0, 40 bytes long.
 Data: <`W &#163;<   &#208;&#191; &#163;<   > 60 57 88 A3 3C 01 00 00 D0 BF 88 A3 3C 01 00 00 
{65} normal block at 0x0000013CA3885670, 16 bytes long.
 Data: < &#234;"&#231;&#246;           > 80 EA 22 E7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000013CA3885FD0, 16 bytes long.
 Data: <@&#233;"&#231;&#246;           > 40 E9 22 E7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000013CA3885580, 16 bytes long.
 Data: <&#248;W &#231;&#246;           > F8 57 1F E7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000013CA3885D50, 16 bytes long.
 Data: <&#216;W &#231;&#246;           > D8 57 1F E7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000013CA3885F80, 16 bytes long.
 Data: <P  &#231;&#246;           > 50 04 1F E7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000013CA3885E90, 16 bytes long.
 Data: <0  &#231;&#246;           > 30 04 1F E7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000013CA3885710, 16 bytes long.
 Data: <&#224;  &#231;&#246;           > E0 02 1F E7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000013CA38856C0, 16 bytes long.
 Data: <   &#231;&#246;           > 10 04 1F E7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000013CA3885D00, 16 bytes long.
 Data: <p  &#231;&#246;           > 70 04 1F E7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000013CA38861B0, 16 bytes long.
 Data: < &#192; &#231;&#246;           > 18 C0 1D E7 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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