Task 38603446

Name MCL1_A26_A08_r0_1-QUICO_ATM_GAFF2_NAGL_MCL1-5-6-RND7379_0
Workunit 31557712
Created 10 Apr 2026, 18:46:14 UTC
Sent 10 Apr 2026, 18:46:21 UTC
Report deadline 15 Apr 2026, 18:46:21 UTC
Received 16 Apr 2026, 11:37:28 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 598374
Run time 1 days 0 hours 18 min 21 sec
CPU time 23 hours 0 min 17 sec
Validate state Task was reported too late to validate
Credit 0.00
Device peak FLOPS 10,948.71 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 462.71 MB
Peak swap size 6.52 GB
Peak disk usage 4.15 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
14:53:18 (22852): wrapper (7.9.26016): starting
14:53:18 (22852): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A08_0.pdb
QB_A26_A08_0.xml
QB_A26_A08.inpcrd
QB_A26_A08_input.yaml
QB_A26_A08.pdb
QB_A26_A08.prmtop
QB_A26_A08_sys.xml
run.bat
run.sh
14:53:24 (22852): Library/usr/bin/tar.exe exited; CPU time 0.093750
14:53:24 (22852): 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\16\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\16\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) : {3835574} normal block at 0x000002AC13A5DD30, 8 bytes long.
 Data: <  ;     > 00 00 3B 15 AC 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833962} normal block at 0x000002AC13A4D740, 1080 bytes long.
 Data: <Pc              > 50 63 00 00 CD CD CD CD F0 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000002AC13A50DB0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
20:39:57 (9196): wrapper (7.9.26016): starting
20:39:57 (9196): 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\16\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
13:36:16 (9196): C:/Windows/system32/cmd.exe exited; CPU time 58744.281250
13:36:16 (9196): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 943404519 bytes.
Dumping objects ->
{3850346} normal block at 0x000002277B7ED3F0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850335} normal block at 0x0000022779B14F60, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850324} normal block at 0x0000022779B14EF0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3850313} normal block at 0x0000022779B14E80, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850302} normal block at 0x0000022779B14E10, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3850271} normal block at 0x000002277B836270, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850260} normal block at 0x000002277B6FEDA0, 235 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) : {3850257} normal block at 0x0000022779B0D560, 8 bytes long.
 Data: <   z'   > 00 00 12 7A 27 02 00 00 
{3849430} normal block at 0x000002277B6FEC70, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3848646} normal block at 0x0000022779B0DE20, 8 bytes long.
 Data: <@&#215;&#175;y'   > 40 D7 AF 79 27 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000022779B012B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000022779B020A0, 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 0x0000022779B155C0, 16 bytes long.
 Data: <&#168;h&#177;y'           > A8 68 B1 79 27 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000022779B15DE0, 16 bytes long.
 Data: < h&#177;y'           > 80 68 B1 79 27 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000022779B0F640, 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 0x0000022779B160B0, 16 bytes long.
 Data: <Xh&#177;y'           > 58 68 B1 79 27 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000022779B16510, 16 bytes long.
 Data: <0h&#177;y'           > 30 68 B1 79 27 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000022779B16420, 16 bytes long.
 Data: < h&#177;y'           > 08 68 B1 79 27 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000022779B157F0, 16 bytes long.
 Data: <&#224;g&#177;y'           > E0 67 B1 79 27 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000022779B14BE0, 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 0x0000022779B15A70, 16 bytes long.
 Data: <x &#176;y'           > 78 07 B0 79 27 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000022779B0FC40, 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 0x0000022779B15840, 16 bytes long.
 Data: <P &#176;y'           > 50 07 B0 79 27 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000022779B15D40, 16 bytes long.
 Data: <( &#176;y'           > 28 07 B0 79 27 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000022779B15A20, 16 bytes long.
 Data: <  &#176;y'           > 00 07 B0 79 27 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000022779B15890, 16 bytes long.
 Data: <&#216; &#176;y'           > D8 06 B0 79 27 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000022779B159D0, 16 bytes long.
 Data: <&#176; &#176;y'           > B0 06 B0 79 27 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000022779B16150, 16 bytes long.
 Data: <  &#176;y'           > 88 06 B0 79 27 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000022779B102A0, 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 0x0000022779B16240, 16 bytes long.
 Data: <` &#176;y'           > 60 06 B0 79 27 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000022779B00660, 320 bytes long.
 Data: <@b&#177;y'   &#160; &#177;y'   > 40 62 B1 79 27 02 00 00 A0 02 B1 79 27 02 00 00 
{277} normal block at 0x0000022779B15930, 16 bytes long.
 Data: <&#192;g&#177;y'           > C0 67 B1 79 27 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000022779B163D0, 16 bytes long.
 Data: < g&#177;y'           > 98 67 B1 79 27 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000022779B0F460, 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 0x0000022779B15C00, 16 bytes long.
 Data: <pg&#177;y'           > 70 67 B1 79 27 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000022779B10240, 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 0x0000022779B15CA0, 16 bytes long.
 Data: <&#184;f&#177;y'           > B8 66 B1 79 27 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000022779B15D90, 16 bytes long.
 Data: < f&#177;y'           > 90 66 B1 79 27 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000022779B16380, 16 bytes long.
 Data: <hf&#177;y'           > 68 66 B1 79 27 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000022779B16010, 16 bytes long.
 Data: <@f&#177;y'           > 40 66 B1 79 27 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000022779B156B0, 16 bytes long.
 Data: < f&#177;y'           > 18 66 B1 79 27 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000022779B162E0, 16 bytes long.
 Data: <&#240;e&#177;y'           > F0 65 B1 79 27 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000022779B164C0, 16 bytes long.
 Data: <&#208;O&#177;y'           > D0 4F B1 79 27 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000022779B14FD0, 40 bytes long.
 Data: <&#192;d&#177;y'   pb {'   > C0 64 B1 79 27 02 00 00 70 62 83 7B 27 02 00 00 
{263} normal block at 0x0000022779B16470, 16 bytes long.
 Data: <&#208;e&#177;y'           > D0 65 B1 79 27 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000022779B15980, 16 bytes long.
 Data: <&#168;e&#177;y'           > A8 65 B1 79 27 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000022779B0F7C0, 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 0x0000022779B15B60, 16 bytes long.
 Data: < e&#177;y'           > 80 65 B1 79 27 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000022779B16580, 992 bytes long.
 Data: <`[&#177;y'   &#192;&#247;&#176;y'   > 60 5B B1 79 27 02 00 00 C0 F7 B0 79 27 02 00 00 
{95} normal block at 0x0000022779B0FA60, 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 0x0000022779B0DD80, 16 bytes long.
 Data: <0&#229;&#175;y'           > 30 E5 AF 79 27 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000022779AFE530, 40 bytes long.
 Data: < &#221;&#176;y'   `&#250;&#176;y'   > 80 DD B0 79 27 02 00 00 60 FA B0 79 27 02 00 00 
{72} normal block at 0x0000022779B0D5B0, 16 bytes long.
 Data: < &#234;&#173;@&#246;           > 80 EA AD 40 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000022779B0D290, 16 bytes long.
 Data: <@&#233;&#173;@&#246;           > 40 E9 AD 40 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000022779B0DF60, 16 bytes long.
 Data: <&#248;W&#170;@&#246;           > F8 57 AA 40 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000022779B0DA10, 16 bytes long.
 Data: <&#216;W&#170;@&#246;           > D8 57 AA 40 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000022779B0D1F0, 16 bytes long.
 Data: <P &#170;@&#246;           > 50 04 AA 40 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000022779B0DA60, 16 bytes long.
 Data: <0 &#170;@&#246;           > 30 04 AA 40 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000022779B0D380, 16 bytes long.
 Data: <&#224; &#170;@&#246;           > E0 02 AA 40 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000022779B0D0B0, 16 bytes long.
 Data: <  &#170;@&#246;           > 10 04 AA 40 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000022779B0D100, 16 bytes long.
 Data: <p &#170;@&#246;           > 70 04 AA 40 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000022779B0DBA0, 16 bytes long.
 Data: < &#192;&#168;@&#246;           > 18 C0 A8 40 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra