Task 38644824

Name shp2_A26_A17_r0_3-QUICO_ATM_GAFF2_NAGL_shp2-5-6-RND4188_2
Workunit 31590117
Created 9 May 2026, 21:39:02 UTC
Sent 9 May 2026, 21:39:05 UTC
Report deadline 14 May 2026, 21:39:05 UTC
Received 13 May 2026, 16:31:16 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 647027
Run time 1 days 22 hours 54 min 29 sec
CPU time 1 days 22 hours 54 min 29 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 6,814.20 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 821.21 MB
Peak swap size 12.92 GB
Peak disk usage 4.17 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
19:52:27 (400): wrapper (7.9.26016): starting
19:52:27 (400): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A17_0.pdb
QB_A26_A17_0.xml
QB_A26_A17.inpcrd
QB_A26_A17_input.yaml
QB_A26_A17.pdb
QB_A26_A17.prmtop
QB_A26_A17_sys.xml
run.bat
run.sh
19:52:30 (400): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:52:30 (400): 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\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:\ProgramData\BOINC\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
18:29:36 (400): C:/Windows/system32/cmd.exe exited; CPU time 168869.203125
18:29:36 (400): called boinc_finish(0)
0 bytes in 0 Free Blocks.
496 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: 1873041633 bytes.
Dumping objects ->
{3835249} normal block at 0x000002EE0EC50D80, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835238} normal block at 0x000002EE0EC507D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835227} normal block at 0x000002EE0EC50920, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835216} normal block at 0x000002EE0EC51330, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835205} normal block at 0x000002EE0EC50840, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835174} normal block at 0x000002EE0ED437A0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835163} normal block at 0x000002EE0EDD0F00, 120 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) : {3835160} normal block at 0x000002EE0CF97AB0, 8 bytes long.
 Data: <  &#247; &#238;   > 00 00 F7 0C EE 02 00 00 
{3834551} normal block at 0x000002EE0EDD12C0, 120 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833949} normal block at 0x000002EE0CF97F60, 8 bytes long.
 Data: <&#240;&&#218; &#238;   > F0 26 DA 0E EE 02 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000002EE0CFA2140, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002EE0CF8CEE0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x000002EE0CFA3220, 16 bytes long.
 Data: <&#184;D&#250; &#238;           > B8 44 FA 0C EE 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002EE0CFA34F0, 16 bytes long.
 Data: < D&#250; &#238;           > 90 44 FA 0C EE 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002EE0CF9DE80, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x000002EE0CFA31D0, 16 bytes long.
 Data: <hD&#250; &#238;           > 68 44 FA 0C EE 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002EE0CFA3D60, 16 bytes long.
 Data: <@D&#250; &#238;           > 40 44 FA 0C EE 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002EE0CFA4120, 16 bytes long.
 Data: < D&#250; &#238;           > 18 44 FA 0C EE 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002EE0CFA3540, 16 bytes long.
 Data: <&#240;C&#250; &#238;           > F0 43 FA 0C EE 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002EE0CF9C380, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x000002EE0CFA3590, 16 bytes long.
 Data: <&#216;[&#248; &#238;           > D8 5B F8 0C EE 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002EE0CF9DD00, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x000002EE0CFA3360, 16 bytes long.
 Data: <&#176;[&#248; &#238;           > B0 5B F8 0C EE 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002EE0CFA3E00, 16 bytes long.
 Data: < [&#248; &#238;           > 88 5B F8 0C EE 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002EE0CFA3270, 16 bytes long.
 Data: <`[&#248; &#238;           > 60 5B F8 0C EE 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002EE0CFA34A0, 16 bytes long.
 Data: <8[&#248; &#238;           > 38 5B F8 0C EE 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002EE0CFA3BD0, 16 bytes long.
 Data: < [&#248; &#238;           > 10 5B F8 0C EE 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002EE0CFA3D10, 16 bytes long.
 Data: <&#232;Z&#248; &#238;           > E8 5A F8 0C EE 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002EE0CF9DBE0, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{272} normal block at 0x000002EE0CFA3B30, 16 bytes long.
 Data: <&#192;Z&#248; &#238;           > C0 5A F8 0C EE 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002EE0CF85AC0, 320 bytes long.
 Data: <0;&#250; &#238;   &#224;&#219;&#249; &#238;   > 30 3B FA 0C EE 02 00 00 E0 DB F9 0C EE 02 00 00 
{270} normal block at 0x000002EE0CFA3A90, 16 bytes long.
 Data: <&#208;C&#250; &#238;           > D0 43 FA 0C EE 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002EE0CFA3450, 16 bytes long.
 Data: <&#168;C&#250; &#238;           > A8 43 FA 0C EE 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002EE0CF9DE20, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x000002EE0CFA3CC0, 16 bytes long.
 Data: < C&#250; &#238;           > 80 43 FA 0C EE 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002EE0CF9E120, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x000002EE0CFA3C70, 16 bytes long.
 Data: <&#200;B&#250; &#238;           > C8 42 FA 0C EE 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002EE0CFA40D0, 16 bytes long.
 Data: <&#160;B&#250; &#238;           > A0 42 FA 0C EE 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002EE0CFA3FE0, 16 bytes long.
 Data: <xB&#250; &#238;           > 78 42 FA 0C EE 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002EE0CFA3400, 16 bytes long.
 Data: <PB&#250; &#238;           > 50 42 FA 0C EE 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002EE0CFA33B0, 16 bytes long.
 Data: <(B&#250; &#238;           > 28 42 FA 0C EE 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002EE0CFA3720, 16 bytes long.
 Data: < B&#250; &#238;           > 00 42 FA 0C EE 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002EE0CFA4030, 16 bytes long.
 Data: <&#160;&#194;&#249; &#238;           > A0 C2 F9 0C EE 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002EE0CF9C2A0, 40 bytes long.
 Data: <0@&#250; &#238;   &#160;7&#212; &#238;   > 30 40 FA 0C EE 02 00 00 A0 37 D4 0E EE 02 00 00 
{256} normal block at 0x000002EE0CFA3B80, 16 bytes long.
 Data: <&#224;A&#250; &#238;           > E0 41 FA 0C EE 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002EE0CFA39A0, 16 bytes long.
 Data: <&#184;A&#250; &#238;           > B8 41 FA 0C EE 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000002EE0CF9D7C0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x000002EE0CFA37C0, 16 bytes long.
 Data: < A&#250; &#238;           > 90 41 FA 0C EE 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000002EE0CFA4190, 992 bytes long.
 Data: <&#192;7&#250; &#238;   &#192;&#215;&#249; &#238;   > C0 37 FA 0C EE 02 00 00 C0 D7 F9 0C EE 02 00 00 
{88} normal block at 0x000002EE0CF9D8E0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x000002EE0CF97A60, 16 bytes long.
 Data: < &#195;&#249; &#238;           > 10 C3 F9 0C EE 02 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000002EE0CF9C310, 40 bytes long.
 Data: <`z&#249; &#238;   &#224;&#216;&#249; &#238;   > 60 7A F9 0C EE 02 00 00 E0 D8 F9 0C EE 02 00 00 
{65} normal block at 0x000002EE0CF972E0, 16 bytes long.
 Data: < &#234;&#202;&#145;&#247;           > 80 EA CA 91 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002EE0CF97BF0, 16 bytes long.
 Data: <@&#233;&#202;&#145;&#247;           > 40 E9 CA 91 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002EE0CF97290, 16 bytes long.
 Data: <&#248;W&#199;&#145;&#247;           > F8 57 C7 91 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002EE0CF97C40, 16 bytes long.
 Data: <&#216;W&#199;&#145;&#247;           > D8 57 C7 91 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002EE0CF97F10, 16 bytes long.
 Data: <P &#199;&#145;&#247;           > 50 04 C7 91 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002EE0CF97A10, 16 bytes long.
 Data: <0 &#199;&#145;&#247;           > 30 04 C7 91 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002EE0CF97970, 16 bytes long.
 Data: <&#224; &#199;&#145;&#247;           > E0 02 C7 91 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002EE0CF97E20, 16 bytes long.
 Data: <  &#199;&#145;&#247;           > 10 04 C7 91 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002EE0CF97E70, 16 bytes long.
 Data: <p &#199;&#145;&#247;           > 70 04 C7 91 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000002EE0CF97600, 16 bytes long.
 Data: < &#192;&#197;&#145;&#247;           > 18 C0 C5 91 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra