Task 38639063

Name p38_3_A05_A33_r0_2-QUICO_ATM_OpenFF_NAGL_p38_3-2-6-RND9143_0
Workunit 31586707
Created 30 Apr 2026, 14:06:40 UTC
Sent 30 Apr 2026, 14:06:50 UTC
Report deadline 5 May 2026, 14:06:50 UTC
Received 1 May 2026, 13:40:53 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651977
Run time 4 hours 13 min 17 sec
CPU time 4 hours 6 min 11 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 84,050.92 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 702.55 MB
Peak swap size 13.13 GB
Peak disk usage 3.06 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
10:43:00 (41920): wrapper (7.9.26016): starting
10:43:00 (41920): 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
10:43:01 (41920): Library/usr/bin/tar.exe exited; CPU time 0.015625
10:43:01 (41920): 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:\BOINC\004\slots\2\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:\BOINC\004\slots\2\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
15:40:00 (41920): C:/Windows/system32/cmd.exe exited; CPU time 14771.218750
15:40:00 (41920): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 482398647 bytes.
Dumping objects ->
{3835245} normal block at 0x0000021795525FC0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835234} normal block at 0x00000217973F0340, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835223} normal block at 0x00000217973EF620, 32 bytes long.
 Data: <TMP=c:\boinc\004> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 34 
{3835212} normal block at 0x00000217973EED80, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835201} normal block at 0x00000217973EEF00, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835170} normal block at 0x0000021795526340, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835159} normal block at 0x000002179556F750, 140 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) : {3835156} normal block at 0x000002179551DAD0, 8 bytes long.
 Data: <  &#165;&#149;    > 00 00 A5 95 17 02 00 00 
{3834543} normal block at 0x000002179556F680, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833941} normal block at 0x000002179551DBC0, 8 bytes long.
 Data: < &#213;P&#149;    > 00 D5 50 95 17 02 00 00 
..\zip\boinc_zip.cpp(122) : {302} normal block at 0x0000021795510B40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000021795512190, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{286} normal block at 0x00000217955252B0, 16 bytes long.
 Data: < ^R&#149;            > 08 5E 52 95 17 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000021795525490, 16 bytes long.
 Data: <&#224;]R&#149;            > E0 5D 52 95 17 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000021795520800, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{283} normal block at 0x0000021795525620, 16 bytes long.
 Data: <&#184;]R&#149;            > B8 5D 52 95 17 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000021795524E00, 16 bytes long.
 Data: < ]R&#149;            > 90 5D 52 95 17 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000021795524E50, 16 bytes long.
 Data: <h]R&#149;            > 68 5D 52 95 17 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000021795525440, 16 bytes long.
 Data: <@]R&#149;            > 40 5D 52 95 17 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000021795526030, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{278} normal block at 0x0000021795524770, 16 bytes long.
 Data: <&#232;&#235;P&#149;            > E8 EB 50 95 17 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000217955210A0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{276} normal block at 0x0000021795525080, 16 bytes long.
 Data: <&#192;&#235;P&#149;            > C0 EB 50 95 17 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000021795524F90, 16 bytes long.
 Data: < &#235;P&#149;            > 98 EB 50 95 17 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000021795524B30, 16 bytes long.
 Data: <p&#235;P&#149;            > 70 EB 50 95 17 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000021795525530, 16 bytes long.
 Data: <H&#235;P&#149;            > 48 EB 50 95 17 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000021795525300, 16 bytes long.
 Data: < &#235;P&#149;            > 20 EB 50 95 17 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000021795525260, 16 bytes long.
 Data: <&#248;&#234;P&#149;            > F8 EA 50 95 17 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000217955206E0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{268} normal block at 0x00000217955250D0, 16 bytes long.
 Data: <&#208;&#234;P&#149;            > D0 EA 50 95 17 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002179550EAD0, 320 bytes long.
 Data: <&#208;PR&#149;    &#224; R&#149;    > D0 50 52 95 17 02 00 00 E0 06 52 95 17 02 00 00 
{266} normal block at 0x0000021795524EF0, 16 bytes long.
 Data: < ]R&#149;            > 20 5D 52 95 17 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000217955253A0, 16 bytes long.
 Data: <&#248;\R&#149;            > F8 5C 52 95 17 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000021795520560, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{263} normal block at 0x00000217955251C0, 16 bytes long.
 Data: <&#208;\R&#149;            > D0 5C 52 95 17 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000021795520680, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{261} normal block at 0x0000021795524A90, 16 bytes long.
 Data: < \R&#149;            > 18 5C 52 95 17 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000021795525210, 16 bytes long.
 Data: <&#240;[R&#149;            > F0 5B 52 95 17 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000021795525350, 16 bytes long.
 Data: <&#200;[R&#149;            > C8 5B 52 95 17 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000021795524AE0, 16 bytes long.
 Data: <&#160;[R&#149;            > A0 5B 52 95 17 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000021795524900, 16 bytes long.
 Data: <x[R&#149;            > 78 5B 52 95 17 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000217955249F0, 16 bytes long.
 Data: <P[R&#149;            > 50 5B 52 95 17 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000217955249A0, 16 bytes long.
 Data: <`&#208;P&#149;            > 60 D0 50 95 17 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000002179550D060, 40 bytes long.
 Data: <&#160;IR&#149;    @cR&#149;    > A0 49 52 95 17 02 00 00 40 63 52 95 17 02 00 00 
{252} normal block at 0x0000021795525170, 16 bytes long.
 Data: <0[R&#149;            > 30 5B 52 95 17 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x0000021795524950, 16 bytes long.
 Data: < [R&#149;            > 08 5B 52 95 17 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x0000021795521280, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{249} normal block at 0x0000021795525120, 16 bytes long.
 Data: <&#224;ZR&#149;            > E0 5A 52 95 17 02 00 00 00 00 00 00 00 00 00 00 
{248} normal block at 0x0000021795525AE0, 992 bytes long.
 Data: < QR&#149;      R&#149;    > 20 51 52 95 17 02 00 00 80 12 52 95 17 02 00 00 
{84} normal block at 0x0000021795520AA0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{83} normal block at 0x000002179551D850, 16 bytes long.
 Data: <0&#218;P&#149;            > 30 DA 50 95 17 02 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x000002179550DA30, 40 bytes long.
 Data: <P&#216;Q&#149;    &#160; R&#149;    > 50 D8 51 95 17 02 00 00 A0 0A 52 95 17 02 00 00 
{61} normal block at 0x000002179551D8A0, 16 bytes long.
 Data: < &#234;&#140;+&#246;           > 80 EA 8C 2B F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002179551D7B0, 16 bytes long.
 Data: <@&#233;&#140;+&#246;           > 40 E9 8C 2B F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002179551DB70, 16 bytes long.
 Data: <&#248;W&#137;+&#246;           > F8 57 89 2B F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002179551CE50, 16 bytes long.
 Data: <&#216;W&#137;+&#246;           > D8 57 89 2B F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002179551D490, 16 bytes long.
 Data: <P &#137;+&#246;           > 50 04 89 2B F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000002179551D0D0, 16 bytes long.
 Data: <0 &#137;+&#246;           > 30 04 89 2B F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000002179551D3F0, 16 bytes long.
 Data: <&#224; &#137;+&#246;           > E0 02 89 2B F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000002179551CE00, 16 bytes long.
 Data: <  &#137;+&#246;           > 10 04 89 2B F6 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x000002179551DD00, 16 bytes long.
 Data: <p &#137;+&#246;           > 70 04 89 2B F6 7F 00 00 00 00 00 00 00 00 00 00 
{52} normal block at 0x000002179551D350, 16 bytes long.
 Data: < &#192;&#135;+&#246;           > 18 C0 87 2B F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra