Task 38582934

Name HIF2A_A03_A42_r0_3-QUICO_ATM_GAFF2_LOMAP_HIF2A-2-5-RND4582_1
Workunit 31546584
Created 13 Dec 2025, 15:13:39 UTC
Sent 13 Dec 2025, 15:13:43 UTC
Report deadline 18 Dec 2025, 15:13:43 UTC
Received 14 Dec 2025, 11:11:55 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648089
Run time 4 hours 40 min 40 sec
CPU time 3 hours 32 min 57 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 48,745.73 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 466.38 MB
Peak swap size 6.62 GB
Peak disk usage 3.46 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
00:09:37 (7648): wrapper (7.9.26016): starting
00:09:37 (7648): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A42_0.pdb
QB_A03_A42_0.xml
QB_A03_A42_equil.pdb
QB_A03_A42.inpcrd
QB_A03_A42_input.yaml
QB_A03_A42_mdlambda.pdb
QB_A03_A42_min.pdb
QB_A03_A42_npt.pdb
QB_A03_A42.pdb
QB_A03_A42.prmtop
QB_A03_A42_sys.xml
QB_A03_A42_therm.pdb
run.bat
run.sh
00:09:39 (7648): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:09:39 (7648): 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
04:48:53 (7648): C:/Windows/system32/cmd.exe exited; CPU time 12777.843750
04:48:53 (7648): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 230483613 bytes.
Dumping objects ->
{3835564} normal block at 0x000001FF69BB1E70, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835553} normal block at 0x000001FF69BB1930, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835542} normal block at 0x000001FF69BB1E00, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835531} normal block at 0x000001FF69BB18C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835520} normal block at 0x000001FF69BB1A10, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835489} normal block at 0x000001FF69CAACC0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835478} normal block at 0x000001FF67FEB670, 235 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) : {3835475} normal block at 0x000001FF67FFD170, 8 bytes long.
 Data: <  Wh&#255;   > 00 00 57 68 FF 01 00 00 
{3834699} normal block at 0x000001FF67FEB3E0, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833951} normal block at 0x000001FF67FFD850, 8 bytes long.
 Data: <&#192;&#210;&#254;g&#255;   > C0 D2 FE 67 FF 01 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000001FF67FF0930, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001FF67FF2130, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x000001FF68005180, 16 bytes long.
 Data: <&#168;Z h&#255;           > A8 5A 00 68 FF 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001FF68004B90, 16 bytes long.
 Data: < Z h&#255;           > 80 5A 00 68 FF 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001FF68000680, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x000001FF68005220, 16 bytes long.
 Data: <XZ h&#255;           > 58 5A 00 68 FF 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001FF68004B40, 16 bytes long.
 Data: <0Z h&#255;           > 30 5A 00 68 FF 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001FF68004CD0, 16 bytes long.
 Data: < Z h&#255;           > 08 5A 00 68 FF 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001FF68004DC0, 16 bytes long.
 Data: <&#224;Y h&#255;           > E0 59 00 68 FF 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001FF67FEC230, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x000001FF68004AF0, 16 bytes long.
 Data: < &#238;&#254;g&#255;           > 18 EE FE 67 FF 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001FF68000D40, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x000001FF680045F0, 16 bytes long.
 Data: <&#240;&#237;&#254;g&#255;           > F0 ED FE 67 FF 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001FF68005130, 16 bytes long.
 Data: <&#200;&#237;&#254;g&#255;           > C8 ED FE 67 FF 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001FF68004D20, 16 bytes long.
 Data: <&#160;&#237;&#254;g&#255;           > A0 ED FE 67 FF 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001FF680043C0, 16 bytes long.
 Data: <x&#237;&#254;g&#255;           > 78 ED FE 67 FF 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001FF68004E60, 16 bytes long.
 Data: <P&#237;&#254;g&#255;           > 50 ED FE 67 FF 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001FF680051D0, 16 bytes long.
 Data: <(&#237;&#254;g&#255;           > 28 ED FE 67 FF 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001FF68000B60, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x000001FF68004910, 16 bytes long.
 Data: < &#237;&#254;g&#255;           > 00 ED FE 67 FF 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001FF67FEED00, 320 bytes long.
 Data: < I h&#255;   `  h&#255;   > 10 49 00 68 FF 01 00 00 60 0B 00 68 FF 01 00 00 
{271} normal block at 0x000001FF680048C0, 16 bytes long.
 Data: <&#192;Y h&#255;           > C0 59 00 68 FF 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001FF680052C0, 16 bytes long.
 Data: < Y h&#255;           > 98 59 00 68 FF 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001FF680004A0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x000001FF68004EB0, 16 bytes long.
 Data: <pY h&#255;           > 70 59 00 68 FF 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001FF68000860, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x000001FF68004500, 16 bytes long.
 Data: <&#184;X h&#255;           > B8 58 00 68 FF 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001FF68005040, 16 bytes long.
 Data: < X h&#255;           > 90 58 00 68 FF 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001FF68004BE0, 16 bytes long.
 Data: <hX h&#255;           > 68 58 00 68 FF 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001FF68004D70, 16 bytes long.
 Data: <@X h&#255;           > 40 58 00 68 FF 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001FF68004AA0, 16 bytes long.
 Data: < X h&#255;           > 18 58 00 68 FF 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001FF68004870, 16 bytes long.
 Data: <&#240;W h&#255;           > F0 57 00 68 FF 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001FF68004730, 16 bytes long.
 Data: <&#224;&#222;&#254;g&#255;           > E0 DE FE 67 FF 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001FF67FEDEE0, 40 bytes long.
 Data: <0G h&#255;   &#192;&#172;&#202;i&#255;   > 30 47 00 68 FF 01 00 00 C0 AC CA 69 FF 01 00 00 
{257} normal block at 0x000001FF68004A50, 16 bytes long.
 Data: <&#208;W h&#255;           > D0 57 00 68 FF 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001FF68004820, 16 bytes long.
 Data: <&#168;W h&#255;           > A8 57 00 68 FF 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001FF680008C0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x000001FF68004A00, 16 bytes long.
 Data: < W h&#255;           > 80 57 00 68 FF 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001FF68005780, 992 bytes long.
 Data: < J h&#255;   &#192;  h&#255;   > 00 4A 00 68 FF 01 00 00 C0 08 00 68 FF 01 00 00 
{89} normal block at 0x000001FF680003E0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x000001FF67FFD670, 16 bytes long.
 Data: <`Q&#255;g&#255;           > 60 51 FF 67 FF 01 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000001FF67FF5160, 40 bytes long.
 Data: <p&#214;&#255;g&#255;   &#224;  h&#255;   > 70 D6 FF 67 FF 01 00 00 E0 03 00 68 FF 01 00 00 
{66} normal block at 0x000001FF67FFD580, 16 bytes long.
 Data: < &#234;&#147;&#192;&#247;           > 80 EA 93 C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001FF67FFCCC0, 16 bytes long.
 Data: <@&#233;&#147;&#192;&#247;           > 40 E9 93 C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001FF67FFCE00, 16 bytes long.
 Data: <&#248;W &#192;&#247;           > F8 57 90 C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001FF67FFD3A0, 16 bytes long.
 Data: <&#216;W &#192;&#247;           > D8 57 90 C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001FF67FFD800, 16 bytes long.
 Data: <P  &#192;&#247;           > 50 04 90 C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001FF67FFCBD0, 16 bytes long.
 Data: <0  &#192;&#247;           > 30 04 90 C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001FF67FFCEF0, 16 bytes long.
 Data: <&#224;  &#192;&#247;           > E0 02 90 C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001FF67FFD080, 16 bytes long.
 Data: <   &#192;&#247;           > 10 04 90 C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001FF67FFD620, 16 bytes long.
 Data: <p  &#192;&#247;           > 70 04 90 C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001FF67FFD530, 16 bytes long.
 Data: < &#192;&#142;&#192;&#247;           > 18 C0 8E C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2025 Universitat Pompeu Fabra