Task 38623669

Name hif2a_2_A01_A37_r0_2-QUICO_ATM_OpenFF_NAGL_hif2a_2-4-6-RND8730_0
Workunit 31574244
Created 21 Apr 2026, 19:25:21 UTC
Sent 21 Apr 2026, 19:25:30 UTC
Report deadline 26 Apr 2026, 19:25:30 UTC
Received 22 Apr 2026, 8:54:31 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 594178
Run time 3 hours 53 min 46 sec
CPU time 1 hours 44 min 42 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 13,495.86 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 431.32 MB
Peak swap size 9.48 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
23:10:43 (2502668): wrapper (7.9.26016): starting
23:10:43 (2502668): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A37_0.pdb
QB_A01_A37_0.xml
QB_A01_A37.inpcrd
QB_A01_A37_input.yaml
QB_A01_A37.pdb
QB_A01_A37.prmtop
QB_A01_A37_sys.xml
run.bat
run.sh
23:10:45 (2502668): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:10:45 (2502668): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835192} normal block at 0x0000028EB516BD60, 8 bytes long.
 Data: <        > 00 00 CE B6 8E 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833956} normal block at 0x0000028EB515C9E0, 1080 bytes long.
 Data: <`Y$             > 60 59 24 00 CD CD CD CD 10 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000028EB515FB70, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
01:02:50 (2631916): wrapper (7.9.26016): starting
01:02:50 (2631916): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
04:54:07 (2631916): C:/Windows/system32/cmd.exe exited; CPU time 6282.968750
04:54:07 (2631916): 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: 222325622 bytes.
Dumping objects ->
{3849963} normal block at 0x00000207EBC81410, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849952} normal block at 0x00000207EBC812C0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849941} normal block at 0x00000207EBC813A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3849930} normal block at 0x00000207EBC80B50, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849919} normal block at 0x00000207EBC80D10, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3849888} normal block at 0x00000207EBD2D440, 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) : {3849875} normal block at 0x00000207E9F8C4E0, 8 bytes long.
 Data: <  &#171;&#235;    > 00 00 AB EB 07 02 00 00 
{3848640} normal block at 0x00000207E9F8BE50, 8 bytes long.
 Data: <&#224;&#201;&#247;&#233;    > E0 C9 F7 E9 07 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000207E9F801B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000207E9F7C670, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x00000207E9F948A0, 16 bytes long.
 Data: <&#184;R&#249;&#233;            > B8 52 F9 E9 07 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000207E9F947B0, 16 bytes long.
 Data: < R&#249;&#233;            > 90 52 F9 E9 07 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000207E9F90110, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x00000207E9F94850, 16 bytes long.
 Data: <hR&#249;&#233;            > 68 52 F9 E9 07 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000207E9F93DB0, 16 bytes long.
 Data: <@R&#249;&#233;            > 40 52 F9 E9 07 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000207E9F943F0, 16 bytes long.
 Data: < R&#249;&#233;            > 18 52 F9 E9 07 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000207E9F94A30, 16 bytes long.
 Data: <&#240;Q&#249;&#233;            > F0 51 F9 E9 07 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000207E9F8E2D0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x00000207E9F946C0, 16 bytes long.
 Data: < &#229;&#247;&#233;            > 98 E5 F7 E9 07 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000207E9F908F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x00000207E9F93E00, 16 bytes long.
 Data: <p&#229;&#247;&#233;            > 70 E5 F7 E9 07 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000207E9F93CC0, 16 bytes long.
 Data: <H&#229;&#247;&#233;            > 48 E5 F7 E9 07 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000207E9F943A0, 16 bytes long.
 Data: < &#229;&#247;&#233;            > 20 E5 F7 E9 07 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000207E9F93EA0, 16 bytes long.
 Data: <&#248;&#228;&#247;&#233;            > F8 E4 F7 E9 07 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000207E9F94620, 16 bytes long.
 Data: <&#208;&#228;&#247;&#233;            > D0 E4 F7 E9 07 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000207E9F944E0, 16 bytes long.
 Data: <&#168;&#228;&#247;&#233;            > A8 E4 F7 E9 07 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000207E9F90B90, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x00000207E9F94530, 16 bytes long.
 Data: < &#228;&#247;&#233;            > 80 E4 F7 E9 07 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000207E9F7E480, 320 bytes long.
 Data: <0E&#249;&#233;      &#249;&#233;    > 30 45 F9 E9 07 02 00 00 90 0B F9 E9 07 02 00 00 
{274} normal block at 0x00000207E9F94030, 16 bytes long.
 Data: <&#208;Q&#249;&#233;            > D0 51 F9 E9 07 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000207E9F93C70, 16 bytes long.
 Data: <&#168;Q&#249;&#233;            > A8 51 F9 E9 07 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000207E9F90290, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x00000207E9F93C20, 16 bytes long.
 Data: < Q&#249;&#233;            > 80 51 F9 E9 07 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000207E9F90D70, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x00000207E9F94350, 16 bytes long.
 Data: <&#200;P&#249;&#233;            > C8 50 F9 E9 07 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000207E9F94490, 16 bytes long.
 Data: <&#160;P&#249;&#233;            > A0 50 F9 E9 07 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000207E9F945D0, 16 bytes long.
 Data: <xP&#249;&#233;            > 78 50 F9 E9 07 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000207E9F94300, 16 bytes long.
 Data: <PP&#249;&#233;            > 50 50 F9 E9 07 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000207E9F94170, 16 bytes long.
 Data: <(P&#249;&#233;            > 28 50 F9 E9 07 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000207E9F93BD0, 16 bytes long.
 Data: < P&#249;&#233;            > 00 50 F9 E9 07 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000207E9F94440, 16 bytes long.
 Data: < &#225;&#248;&#233;            > 80 E1 F8 E9 07 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000207E9F8E180, 40 bytes long.
 Data: <@D&#249;&#233;    @&#212;&#210;&#235;    > 40 44 F9 E9 07 02 00 00 40 D4 D2 EB 07 02 00 00 
{260} normal block at 0x00000207E9F94260, 16 bytes long.
 Data: <&#224;O&#249;&#233;            > E0 4F F9 E9 07 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000207E9F94800, 16 bytes long.
 Data: <&#184;O&#249;&#233;            > B8 4F F9 E9 07 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000207E9F902F0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x00000207E9F94670, 16 bytes long.
 Data: < O&#249;&#233;            > 90 4F F9 E9 07 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000207E9F94F90, 992 bytes long.
 Data: <pF&#249;&#233;    &#240; &#249;&#233;    > 70 46 F9 E9 07 02 00 00 F0 02 F9 E9 07 02 00 00 
{92} normal block at 0x00000207E9F90B30, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x00000207E9F8C440, 16 bytes long.
 Data: <0&#224;&#248;&#233;            > 30 E0 F8 E9 07 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x00000207E9F8E030, 40 bytes long.
 Data: <@&#196;&#248;&#233;    0 &#249;&#233;    > 40 C4 F8 E9 07 02 00 00 30 0B F9 E9 07 02 00 00 
{69} normal block at 0x00000207E9F8C3F0, 16 bytes long.
 Data: < &#234;m&#162;&#246;           > 80 EA 6D A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000207E9F8C350, 16 bytes long.
 Data: <@&#233;m&#162;&#246;           > 40 E9 6D A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000207E9F8B7C0, 16 bytes long.
 Data: <&#248;Wj&#162;&#246;           > F8 57 6A A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000207E9F8BF40, 16 bytes long.
 Data: <&#216;Wj&#162;&#246;           > D8 57 6A A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000207E9F8C120, 16 bytes long.
 Data: <P j&#162;&#246;           > 50 04 6A A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000207E9F8C3A0, 16 bytes long.
 Data: <0 j&#162;&#246;           > 30 04 6A A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000207E9F8C210, 16 bytes long.
 Data: <&#224; j&#162;&#246;           > E0 02 6A A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000207E9F8BE00, 16 bytes long.
 Data: <  j&#162;&#246;           > 10 04 6A A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000207E9F8B8B0, 16 bytes long.
 Data: <p j&#162;&#246;           > 70 04 6A A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000207E9F8C300, 16 bytes long.
 Data: < &#192;h&#162;&#246;           > 18 C0 68 A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra