Task 38581373

Name HIF2A_A16_A02_r0_2-QUICO_ATM_GAFF2_LOMAP_HIF2A-0-5-RND6617_0
Workunit 31545897
Created 12 Dec 2025, 10:46:09 UTC
Sent 12 Dec 2025, 10:46:24 UTC
Report deadline 17 Dec 2025, 10:46:24 UTC
Received 12 Dec 2025, 21:07:45 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 629236
Run time 8 hours 5 min 39 sec
CPU time 7 hours 47 min 59 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 13,387.60 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 444.99 MB
Peak swap size 4.97 GB
Peak disk usage 4.35 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
14:02:12 (9780): wrapper (7.9.26016): starting
14:02:12 (9780): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A02_0.pdb
QB_A16_A02_0.xml
QB_A16_A02_equil.pdb
QB_A16_A02.inpcrd
QB_A16_A02_input.yaml
QB_A16_A02_mdlambda.pdb
QB_A16_A02_min.pdb
QB_A16_A02_npt.pdb
QB_A16_A02.pdb
QB_A16_A02.prmtop
QB_A16_A02_sys.xml
QB_A16_A02_therm.pdb
run.bat
run.sh
14:02:15 (9780): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:02:15 (9780): 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\7\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\7\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
22:06:10 (9780): C:/Windows/system32/cmd.exe exited; CPU time 28079.640625
22:06:10 (9780): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 442615542 bytes.
Dumping objects ->
{3835278} normal block at 0x000002330D7D0D10, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835267} normal block at 0x000002330D7D0AE0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835256} normal block at 0x000002330D7D0920, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835245} normal block at 0x000002330D7D1020, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835234} normal block at 0x000002330D7D0D80, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835203} normal block at 0x000002330D8DD000, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835192} normal block at 0x000002330D860890, 85 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) : {3835189} normal block at 0x000002330BD76790, 8 bytes long.
 Data: <  ~ 3   > 00 00 7E 0D 33 02 00 00 
{3834561} normal block at 0x000002330D8604D0, 85 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 0x000002330BD77190, 8 bytes long.
 Data: <&#208;O} 3   > D0 4F 7D 0D 33 02 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000002330BD83380, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002330BD6B0A0, 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 0x000002330BD847D0, 16 bytes long.
 Data: <&#184;U&#216; 3           > B8 55 D8 0B 33 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002330BD84EB0, 16 bytes long.
 Data: < U&#216; 3           > 90 55 D8 0B 33 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002330BD7D200, 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 0x000002330BD84730, 16 bytes long.
 Data: <hU&#216; 3           > 68 55 D8 0B 33 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002330BD846E0, 16 bytes long.
 Data: <@U&#216; 3           > 40 55 D8 0B 33 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002330BD84410, 16 bytes long.
 Data: < U&#216; 3           > 18 55 D8 0B 33 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002330BD84FF0, 16 bytes long.
 Data: <&#240;T&#216; 3           > F0 54 D8 0B 33 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002330BD7B2F0, 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 0x000002330BD84C30, 16 bytes long.
 Data: < &#200;&#215; 3           > 88 C8 D7 0B 33 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002330BD7D560, 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 0x000002330BD84AA0, 16 bytes long.
 Data: <`&#200;&#215; 3           > 60 C8 D7 0B 33 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002330BD84370, 16 bytes long.
 Data: <8&#200;&#215; 3           > 38 C8 D7 0B 33 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002330BD843C0, 16 bytes long.
 Data: < &#200;&#215; 3           > 10 C8 D7 0B 33 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002330BD84A50, 16 bytes long.
 Data: <&#232;&#199;&#215; 3           > E8 C7 D7 0B 33 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002330BD842D0, 16 bytes long.
 Data: <&#192;&#199;&#215; 3           > C0 C7 D7 0B 33 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002330BD84BE0, 16 bytes long.
 Data: < &#199;&#215; 3           > 98 C7 D7 0B 33 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002330BD7CD20, 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 0x000002330BD851D0, 16 bytes long.
 Data: <p&#199;&#215; 3           > 70 C7 D7 0B 33 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002330BD7C770, 320 bytes long.
 Data: <&#208;Q&#216; 3    &#205;&#215; 3   > D0 51 D8 0B 33 02 00 00 20 CD D7 0B 33 02 00 00 
{271} normal block at 0x000002330BD84690, 16 bytes long.
 Data: <&#208;T&#216; 3           > D0 54 D8 0B 33 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002330BD84DC0, 16 bytes long.
 Data: <&#168;T&#216; 3           > A8 54 D8 0B 33 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002330BD7D800, 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 0x000002330BD84550, 16 bytes long.
 Data: < T&#216; 3           > 80 54 D8 0B 33 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002330BD7D4A0, 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 0x000002330BD84A00, 16 bytes long.
 Data: <&#200;S&#216; 3           > C8 53 D8 0B 33 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002330BD84500, 16 bytes long.
 Data: <&#160;S&#216; 3           > A0 53 D8 0B 33 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002330BD84D20, 16 bytes long.
 Data: <xS&#216; 3           > 78 53 D8 0B 33 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002330BD84D70, 16 bytes long.
 Data: <PS&#216; 3           > 50 53 D8 0B 33 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002330BD848C0, 16 bytes long.
 Data: <(S&#216; 3           > 28 53 D8 0B 33 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002330BD84780, 16 bytes long.
 Data: < S&#216; 3           > 00 53 D8 0B 33 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002330BD85130, 16 bytes long.
 Data: <0&#184;&#215; 3           > 30 B8 D7 0B 33 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002330BD7B830, 40 bytes long.
 Data: <0Q&#216; 3    &#208;  3   > 30 51 D8 0B 33 02 00 00 00 D0 8D 0D 33 02 00 00 
{257} normal block at 0x000002330BD85090, 16 bytes long.
 Data: <&#224;R&#216; 3           > E0 52 D8 0B 33 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002330BD84320, 16 bytes long.
 Data: <&#184;R&#216; 3           > B8 52 D8 0B 33 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002330BD7D1A0, 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 0x000002330BD84460, 16 bytes long.
 Data: < R&#216; 3           > 90 52 D8 0B 33 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000002330BD85290, 992 bytes long.
 Data: <`D&#216; 3   &#160;&#209;&#215; 3   > 60 44 D8 0B 33 02 00 00 A0 D1 D7 0B 33 02 00 00 
{89} normal block at 0x000002330BD7CF60, 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 0x000002330BD76560, 16 bytes long.
 Data: <@&#180;&#215; 3           > 40 B4 D7 0B 33 02 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000002330BD7B440, 40 bytes long.
 Data: <`e&#215; 3   `&#207;&#215; 3   > 60 65 D7 0B 33 02 00 00 60 CF D7 0B 33 02 00 00 
{66} normal block at 0x000002330BD77370, 16 bytes long.
 Data: < &#234;&#184;&#209;&#246;           > 80 EA B8 D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002330BD76740, 16 bytes long.
 Data: <@&#233;&#184;&#209;&#246;           > 40 E9 B8 D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002330BD76BF0, 16 bytes long.
 Data: <&#248;W&#181;&#209;&#246;           > F8 57 B5 D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002330BD76EC0, 16 bytes long.
 Data: <&#216;W&#181;&#209;&#246;           > D8 57 B5 D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002330BD770A0, 16 bytes long.
 Data: <P &#181;&#209;&#246;           > 50 04 B5 D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002330BD770F0, 16 bytes long.
 Data: <0 &#181;&#209;&#246;           > 30 04 B5 D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002330BD77320, 16 bytes long.
 Data: <&#224; &#181;&#209;&#246;           > E0 02 B5 D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002330BD77410, 16 bytes long.
 Data: <  &#181;&#209;&#246;           > 10 04 B5 D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002330BD76600, 16 bytes long.
 Data: <p &#181;&#209;&#246;           > 70 04 B5 D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002330BD76B50, 16 bytes long.
 Data: < &#192;&#179;&#209;&#246;           > 18 C0 B3 D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2025 Universitat Pompeu Fabra