Task 38582965

Name HIF2A_A32_A23_r0_1-QUICO_ATM_GAFF2_LOMAP_HIF2A-3-5-RND0347_0
Workunit 31547185
Created 13 Dec 2025, 15:56:13 UTC
Sent 13 Dec 2025, 15:56:16 UTC
Report deadline 18 Dec 2025, 15:56:16 UTC
Received 13 Dec 2025, 23:22:23 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 618046
Run time 1 hours 59 min 54 sec
CPU time 1 hours 55 min 29 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 45,121.10 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 481.95 MB
Peak swap size 11.12 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
22:22:24 (11492): wrapper (7.9.26016): starting
22:22:24 (11492): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A32_A23_0.pdb
QB_A32_A23_0.xml
QB_A32_A23_equil.pdb
QB_A32_A23.inpcrd
QB_A32_A23_input.yaml
QB_A32_A23_mdlambda.pdb
QB_A32_A23_min.pdb
QB_A32_A23_npt.pdb
QB_A32_A23.pdb
QB_A32_A23.prmtop
QB_A32_A23_sys.xml
QB_A32_A23_therm.pdb
run.bat
run.sh
22:22:25 (11492): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:22:25 (11492): 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
00:21:34 (11492): C:/Windows/system32/cmd.exe exited; CPU time 6929.328125
00:21:34 (11492): 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: 147579759 bytes.
Dumping objects ->
{3835276} normal block at 0x0000019C688455E0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835265} normal block at 0x0000019C688453B0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835254} normal block at 0x0000019C68845340, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835243} normal block at 0x0000019C68845260, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835232} normal block at 0x0000019C688456C0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835201} normal block at 0x0000019C6A576E30, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835190} normal block at 0x0000019C6A58F920, 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) : {3835187} normal block at 0x0000019C6883D7D0, 8 bytes long.
 Data: <   h&#156;   > 00 00 7F 68 9C 01 00 00 
{3834566} normal block at 0x0000019C6A58F870, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x0000019C6883D8C0, 8 bytes long.
 Data: <p&#218;&#130;h&#156;   > 70 DA 82 68 9C 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000019C688314A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000019C68831D10, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x0000019C68845EF0, 16 bytes long.
 Data: <&#184;n&#132;h&#156;           > B8 6E 84 68 9C 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000019C68845E50, 16 bytes long.
 Data: < n&#132;h&#156;           > 90 6E 84 68 9C 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000019C688401F0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x0000019C688463A0, 16 bytes long.
 Data: <hn&#132;h&#156;           > 68 6E 84 68 9C 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000019C68845C70, 16 bytes long.
 Data: <@n&#132;h&#156;           > 40 6E 84 68 9C 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000019C68846AD0, 16 bytes long.
 Data: < n&#132;h&#156;           > 18 6E 84 68 9C 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000019C68845BD0, 16 bytes long.
 Data: <&#240;m&#132;h&#156;           > F0 6D 84 68 9C 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000019C68844FC0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x0000019C68846760, 16 bytes long.
 Data: <&#200;&#245;&#130;h&#156;           > C8 F5 82 68 9C 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000019C6883FBF0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x0000019C68846530, 16 bytes long.
 Data: <&#160;&#245;&#130;h&#156;           > A0 F5 82 68 9C 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000019C68845EA0, 16 bytes long.
 Data: <x&#245;&#130;h&#156;           > 78 F5 82 68 9C 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000019C68846350, 16 bytes long.
 Data: <P&#245;&#130;h&#156;           > 50 F5 82 68 9C 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000019C68846080, 16 bytes long.
 Data: <(&#245;&#130;h&#156;           > 28 F5 82 68 9C 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000019C68846670, 16 bytes long.
 Data: < &#245;&#130;h&#156;           > 00 F5 82 68 9C 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000019C688466C0, 16 bytes long.
 Data: <&#216;&#244;&#130;h&#156;           > D8 F4 82 68 9C 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000019C688406D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x0000019C68846B20, 16 bytes long.
 Data: <&#176;&#244;&#130;h&#156;           > B0 F4 82 68 9C 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000019C6882F4B0, 320 bytes long.
 Data: < k&#132;h&#156;   &#208; &#132;h&#156;   > 20 6B 84 68 9C 01 00 00 D0 06 84 68 9C 01 00 00 
{276} normal block at 0x0000019C688464E0, 16 bytes long.
 Data: <&#208;m&#132;h&#156;           > D0 6D 84 68 9C 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000019C68846710, 16 bytes long.
 Data: <&#168;m&#132;h&#156;           > A8 6D 84 68 9C 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000019C68840190, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x0000019C688462B0, 16 bytes long.
 Data: < m&#132;h&#156;           > 80 6D 84 68 9C 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000019C68840490, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x0000019C68845FE0, 16 bytes long.
 Data: <&#200;l&#132;h&#156;           > C8 6C 84 68 9C 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000019C68845E00, 16 bytes long.
 Data: <&#160;l&#132;h&#156;           > A0 6C 84 68 9C 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000019C68846260, 16 bytes long.
 Data: <xl&#132;h&#156;           > 78 6C 84 68 9C 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000019C68846210, 16 bytes long.
 Data: <Pl&#132;h&#156;           > 50 6C 84 68 9C 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000019C68845DB0, 16 bytes long.
 Data: <(l&#132;h&#156;           > 28 6C 84 68 9C 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000019C68845F90, 16 bytes long.
 Data: < l&#132;h&#156;           > 00 6C 84 68 9C 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000019C68846170, 16 bytes long.
 Data: <PV&#132;h&#156;           > 50 56 84 68 9C 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000019C68845650, 40 bytes long.
 Data: <pa&#132;h&#156;   0nWj&#156;   > 70 61 84 68 9C 01 00 00 30 6E 57 6A 9C 01 00 00 
{262} normal block at 0x0000019C68846120, 16 bytes long.
 Data: <&#224;k&#132;h&#156;           > E0 6B 84 68 9C 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000019C68845F40, 16 bytes long.
 Data: <&#184;k&#132;h&#156;           > B8 6B 84 68 9C 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000019C68840250, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x0000019C688465D0, 16 bytes long.
 Data: < k&#132;h&#156;           > 90 6B 84 68 9C 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000019C68846B90, 992 bytes long.
 Data: <&#208;e&#132;h&#156;   P &#132;h&#156;   > D0 65 84 68 9C 01 00 00 50 02 84 68 9C 01 00 00 
{94} normal block at 0x0000019C68840010, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x0000019C6883D5F0, 16 bytes long.
 Data: <&#208;&#213;&#130;h&#156;           > D0 D5 82 68 9C 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000019C6882D5D0, 40 bytes long.
 Data: <&#240;&#213;&#131;h&#156;     &#132;h&#156;   > F0 D5 83 68 9C 01 00 00 10 00 84 68 9C 01 00 00 
{71} normal block at 0x0000019C6883E1D0, 16 bytes long.
 Data: < &#234;  &#246;           > 80 EA 06 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000019C6883D730, 16 bytes long.
 Data: <@&#233;  &#246;           > 40 E9 06 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000019C6883D6E0, 16 bytes long.
 Data: <&#248;W  &#246;           > F8 57 03 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000019C6883DF50, 16 bytes long.
 Data: <&#216;W  &#246;           > D8 57 03 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000019C6883E130, 16 bytes long.
 Data: <P   &#246;           > 50 04 03 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000019C6883E450, 16 bytes long.
 Data: <0   &#246;           > 30 04 03 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000019C6883E0E0, 16 bytes long.
 Data: <&#224;   &#246;           > E0 02 03 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000019C6883DBE0, 16 bytes long.
 Data: <    &#246;           > 10 04 03 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000019C6883D780, 16 bytes long.
 Data: <p   &#246;           > 70 04 03 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000019C6883DA00, 16 bytes long.
 Data: < &#192;  &#246;           > 18 C0 01 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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