Task 38625107

Name HIF2A_2_A39_A05_r0_3-QUICO_ATM_GAFF2_NAGL_hif2a_2-3-6-RND1868_0
Workunit 31575410
Created 23 Apr 2026, 9:07:31 UTC
Sent 23 Apr 2026, 9:07:42 UTC
Report deadline 28 Apr 2026, 9:07:42 UTC
Received 23 Apr 2026, 11:26:26 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648183
Run time 2 hours 18 min 44 sec
CPU time 2 hours 18 min 59 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 22,863.35 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 445.42 MB
Peak swap size 6.51 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
05:09:47 (33156): wrapper (7.9.26016): starting
05:09:47 (33156): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A39_A05_0.pdb
QB_A39_A05_0.xml
QB_A39_A05.inpcrd
QB_A39_A05_input.yaml
QB_A39_A05.pdb
QB_A39_A05.prmtop
QB_A39_A05_sys.xml
run.bat
run.sh
05:09:48 (33156): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:09:48 (33156): 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
07:25:56 (33156): C:/Windows/system32/cmd.exe exited; CPU time 8339.359375
07:25:56 (33156): 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: 125174381 bytes.
Dumping objects ->
{3835190} normal block at 0x0000020D52E3ADA0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835179} normal block at 0x0000020D52E3A9B0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835168} normal block at 0x0000020D52E3B0B0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835157} normal block at 0x0000020D52E3B4A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835146} normal block at 0x0000020D52E3B040, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835115} normal block at 0x0000020D54A7F110, 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) : {3835102} normal block at 0x0000020D52E0F020, 8 bytes long.
 Data: <  &#190;T    > 00 00 BE 54 0D 02 00 00 
{3833963} normal block at 0x0000020D52E0EFD0, 8 bytes long.
 Data: <@&#235; T    > 40 EB 9D 54 0D 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000020D52E02920, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000020D52E00180, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x0000020D52E175B0, 16 bytes long.
 Data: <&#216;&#132;&#225;R            > D8 84 E1 52 0D 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000020D52E176A0, 16 bytes long.
 Data: <&#176;&#132;&#225;R            > B0 84 E1 52 0D 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000020D52E120A0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x0000020D52E17C40, 16 bytes long.
 Data: < &#132;&#225;R            > 88 84 E1 52 0D 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000020D52E17BF0, 16 bytes long.
 Data: <`&#132;&#225;R            > 60 84 E1 52 0D 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000020D52E17790, 16 bytes long.
 Data: <8&#132;&#225;R            > 38 84 E1 52 0D 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000020D52E174C0, 16 bytes long.
 Data: < &#132;&#225;R            > 10 84 E1 52 0D 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000020D52E13220, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x0000020D52E17420, 16 bytes long.
 Data: <H &#224;R            > 48 0D E0 52 0D 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000020D52E119E0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x0000020D52E17EC0, 16 bytes long.
 Data: <  &#224;R            > 20 0D E0 52 0D 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000020D52E172E0, 16 bytes long.
 Data: <&#248; &#224;R            > F8 0C E0 52 0D 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000020D52E18000, 16 bytes long.
 Data: <&#208; &#224;R            > D0 0C E0 52 0D 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000020D52E17240, 16 bytes long.
 Data: <&#168; &#224;R            > A8 0C E0 52 0D 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000020D52E17880, 16 bytes long.
 Data: <  &#224;R            > 80 0C E0 52 0D 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000020D52E17AB0, 16 bytes long.
 Data: <X &#224;R            > 58 0C E0 52 0D 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000020D52E11E00, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x0000020D52E180A0, 16 bytes long.
 Data: <0 &#224;R            > 30 0C E0 52 0D 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000020D52E00C30, 320 bytes long.
 Data: <&#160; &#225;R      &#225;R    > A0 80 E1 52 0D 02 00 00 00 1E E1 52 0D 02 00 00 
{277} normal block at 0x0000020D52E171F0, 16 bytes long.
 Data: <&#240;&#131;&#225;R            > F0 83 E1 52 0D 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000020D52E17B00, 16 bytes long.
 Data: <&#200;&#131;&#225;R            > C8 83 E1 52 0D 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000020D52E112C0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x0000020D52E17B50, 16 bytes long.
 Data: <&#160;&#131;&#225;R            > A0 83 E1 52 0D 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000020D52E118C0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x0000020D52E17600, 16 bytes long.
 Data: <&#232;&#130;&#225;R            > E8 82 E1 52 0D 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000020D52E17A60, 16 bytes long.
 Data: <&#192;&#130;&#225;R            > C0 82 E1 52 0D 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000020D52E17470, 16 bytes long.
 Data: < &#130;&#225;R            > 98 82 E1 52 0D 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000020D52E17830, 16 bytes long.
 Data: <p&#130;&#225;R            > 70 82 E1 52 0D 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000020D52E17FB0, 16 bytes long.
 Data: <H&#130;&#225;R            > 48 82 E1 52 0D 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000020D52E176F0, 16 bytes long.
 Data: < &#130;&#225;R            > 20 82 E1 52 0D 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000020D52E17A10, 16 bytes long.
 Data: < 2&#225;R            > 90 32 E1 52 0D 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000020D52E13290, 40 bytes long.
 Data: < z&#225;R     &#241;&#167;T    > 10 7A E1 52 0D 02 00 00 10 F1 A7 54 0D 02 00 00 
{263} normal block at 0x0000020D52E17740, 16 bytes long.
 Data: < &#130;&#225;R            > 00 82 E1 52 0D 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000020D52E179C0, 16 bytes long.
 Data: <&#216; &#225;R            > D8 81 E1 52 0D 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000020D52E11C80, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x0000020D52E17650, 16 bytes long.
 Data: <&#176; &#225;R            > B0 81 E1 52 0D 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000020D52E181B0, 992 bytes long.
 Data: <Pv&#225;R      &#225;R    > 50 76 E1 52 0D 02 00 00 80 1C E1 52 0D 02 00 00 
{95} normal block at 0x0000020D52E11B60, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x0000020D52E0EC10, 16 bytes long.
 Data: <&#176;1&#225;R            > B0 31 E1 52 0D 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000020D52E131B0, 40 bytes long.
 Data: < &#236;&#224;R    ` &#225;R    > 10 EC E0 52 0D 02 00 00 60 1B E1 52 0D 02 00 00 
{72} normal block at 0x0000020D52E0F340, 16 bytes long.
 Data: < &#234;&#187;{&#246;           > 80 EA BB 7B F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000020D52E0F570, 16 bytes long.
 Data: <@&#233;&#187;{&#246;           > 40 E9 BB 7B F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000020D52E0F3E0, 16 bytes long.
 Data: <&#248;W&#184;{&#246;           > F8 57 B8 7B F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000020D52E0F660, 16 bytes long.
 Data: <&#216;W&#184;{&#246;           > D8 57 B8 7B F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000020D52E0F1B0, 16 bytes long.
 Data: <P &#184;{&#246;           > 50 04 B8 7B F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000020D52E0F6B0, 16 bytes long.
 Data: <0 &#184;{&#246;           > 30 04 B8 7B F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000020D52E0F610, 16 bytes long.
 Data: <&#224; &#184;{&#246;           > E0 02 B8 7B F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000020D52E0F430, 16 bytes long.
 Data: <  &#184;{&#246;           > 10 04 B8 7B F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000020D52E0F8E0, 16 bytes long.
 Data: <p &#184;{&#246;           > 70 04 B8 7B F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000020D52E0F160, 16 bytes long.
 Data: < &#192;&#182;{&#246;           > 18 C0 B6 7B F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra