Task 38622140

Name p38_2_A05_A33_r0_1-QUICO_ATM_OpenFF_NAGL_p38_2-4-6-RND8238_1
Workunit 31572521
Created 20 Apr 2026, 14:27:00 UTC
Sent 20 Apr 2026, 14:27:06 UTC
Report deadline 25 Apr 2026, 14:27:06 UTC
Received 22 Apr 2026, 2:14:41 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 638898
Run time 4 hours 5 min 6 sec
CPU time 4 hours 2 min 34 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 35,492.46 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 666.06 MB
Peak swap size 8.44 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
22:27:13 (43788): wrapper (7.9.26016): starting
22:27:13 (43788): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A33_0.pdb
QB_A05_A33_0.xml
QB_A05_A33.inpcrd
QB_A05_A33_input.yaml
QB_A05_A33.pdb
QB_A05_A33.prmtop
QB_A05_A33_sys.xml
run.bat
run.sh
22:27:14 (43788): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:27:14 (43788): 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.
08:05:30 (7116): wrapper (7.9.26016): starting
08:05:30 (7116): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
&#131;T&#131;u&#131;f&#131;B&#131;&#140;&#131;N&#131;g&#131;&#138;&#130;&#220;&#130;&#189;&#130;&#205;&#131;t&#131;@&#131;C&#131;&#139; C:\ProgramData\BOINC\slots\0\tmp &#130;&#205;&#138;&#249;&#130;&#201;&#145;&#182;&#141;&#221;&#130;&#181;&#130;&#220;&#130;&#183;&#129;B
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
11:14:01 (7116): C:/Windows/system32/cmd.exe exited; CPU time 11253.875000
11:14:01 (7116): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 259143840 bytes.
Dumping objects ->
{1781} normal block at 0x0000021225727A50, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1770} normal block at 0x0000021225727B30, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1759} normal block at 0x0000021225727900, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1748} normal block at 0x0000021225727CF0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1737} normal block at 0x0000021225727AC0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1706} normal block at 0x0000021225713130, 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) : {1693} normal block at 0x0000021225729880, 8 bytes long.
 Data: <  i%    > 00 00 69 25 12 02 00 00 
{309} normal block at 0x00000212257292E0, 8 bytes long.
 Data: <0 r%    > 30 A5 72 25 12 02 00 00 
{300} normal block at 0x0000021225715760, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x00000212257296A0, 16 bytes long.
 Data: <8 r%            > 38 A4 72 25 12 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002122572A050, 16 bytes long.
 Data: <  r%            > 10 A4 72 25 12 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000021225723990, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x0000021225729C90, 16 bytes long.
 Data: <  r%            > E8 A3 72 25 12 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000021225729B50, 16 bytes long.
 Data: <  r%            > C0 A3 72 25 12 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000212257293D0, 16 bytes long.
 Data: <  r%            > 98 A3 72 25 12 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000021225729A60, 16 bytes long.
 Data: <p r%            > 70 A3 72 25 12 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000021225727F90, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x0000021225729330, 16 bytes long.
 Data: <h$q%            > 68 24 71 25 12 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000021225723FF0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x00000212257299C0, 16 bytes long.
 Data: <@$q%            > 40 24 71 25 12 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000021225729920, 16 bytes long.
 Data: < $q%            > 18 24 71 25 12 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000021225729560, 16 bytes long.
 Data: < #q%            > F0 23 71 25 12 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000021225729830, 16 bytes long.
 Data: < #q%            > C8 23 71 25 12 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000021225729600, 16 bytes long.
 Data: < #q%            > A0 23 71 25 12 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000021225729790, 16 bytes long.
 Data: <x#q%            > 78 23 71 25 12 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000021225723F30, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x0000021225729F60, 16 bytes long.
 Data: <P#q%            > 50 23 71 25 12 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000021225712350, 320 bytes long.
 Data: <` r%    0?r%    > 60 9F 72 25 12 02 00 00 30 3F 72 25 12 02 00 00 
{279} normal block at 0x0000021225729970, 16 bytes long.
 Data: <P r%            > 50 A3 72 25 12 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000212257296F0, 16 bytes long.
 Data: <( r%            > 28 A3 72 25 12 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000021225723E10, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x00000212257297E0, 16 bytes long.
 Data: <  r%            > 00 A3 72 25 12 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000021225723870, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x0000021225729290, 16 bytes long.
 Data: <H r%            > 48 A2 72 25 12 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000021225729E70, 16 bytes long.
 Data: <  r%            > 20 A2 72 25 12 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000021225729F10, 16 bytes long.
 Data: <  r%            > F8 A1 72 25 12 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000021225729650, 16 bytes long.
 Data: <  r%            > D0 A1 72 25 12 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000021225729E20, 16 bytes long.
 Data: <  r%            > A8 A1 72 25 12 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000212257295B0, 16 bytes long.
 Data: <  r%            > 80 A1 72 25 12 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000021225729AB0, 16 bytes long.
 Data: < yr%            > E0 79 72 25 12 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000212257279E0, 40 bytes long.
 Data: <  r%    01q%    > B0 9A 72 25 12 02 00 00 30 31 71 25 12 02 00 00 
{265} normal block at 0x0000021225729380, 16 bytes long.
 Data: <` r%            > 60 A1 72 25 12 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000212257291F0, 16 bytes long.
 Data: <8 r%            > 38 A1 72 25 12 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000021225723DB0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x000002122572A000, 16 bytes long.
 Data: <  r%            > 10 A1 72 25 12 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002122572A110, 992 bytes long.
 Data: <  r%     =r%    > 00 A0 72 25 12 02 00 00 B0 3D 72 25 12 02 00 00 
{97} normal block at 0x0000021225723390, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x000002122571DFA0, 16 bytes long.
 Data: <pyr%            > 70 79 72 25 12 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x0000021225727970, 40 bytes long.
 Data: <  q%     3r%    > A0 DF 71 25 12 02 00 00 90 33 72 25 12 02 00 00 
{72} normal block at 0x000002122571E4A0, 16 bytes long.
 Data: <                > 80 EA 8B BC F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002122571E310, 16 bytes long.
 Data: <@               > 40 E9 8B BC F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002122571D7D0, 16 bytes long.
 Data: < W              > F8 57 88 BC F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002122571D9B0, 16 bytes long.
 Data: < W              > D8 57 88 BC F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002122571DCD0, 16 bytes long.
 Data: <P               > 50 04 88 BC F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002122571DBE0, 16 bytes long.
 Data: <0               > 30 04 88 BC F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002122571D780, 16 bytes long.
 Data: <                > E0 02 88 BC F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002122571DC80, 16 bytes long.
 Data: <                > 10 04 88 BC F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002122571DA50, 16 bytes long.
 Data: <p               > 70 04 88 BC F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002122571DB90, 16 bytes long.
 Data: <                > 18 C0 86 BC F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra