Task 38603836

Name MCL1_A11_A07_r0_2-QUICO_ATM_GAFF2_NAGL_MCL1-2-6-RND0456_0
Workunit 31558042
Created 11 Apr 2026, 4:46:15 UTC
Sent 11 Apr 2026, 4:46:20 UTC
Report deadline 16 Apr 2026, 4:46:20 UTC
Received 11 Apr 2026, 6:53:30 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 638290
Run time 2 hours 5 min 26 sec
CPU time 2 hours 1 min 53 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 52,232.87 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 515.67 MB
Peak swap size 12.72 GB
Peak disk usage 2.92 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
00:47:59 (22376): wrapper (7.9.26016): starting
00:47:59 (22376): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A11_A07_0.pdb
QB_A11_A07_0.xml
QB_A11_A07.inpcrd
QB_A11_A07_input.yaml
QB_A11_A07.pdb
QB_A11_A07.prmtop
QB_A11_A07_sys.xml
run.bat
run.sh
00:48:00 (22376): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:48:00 (22376): 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\32\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\32\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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
02:52:34 (22376): C:/Windows/system32/cmd.exe exited; CPU time 7313.687500
02:52:34 (22376): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 139357409 bytes.
Dumping objects ->
{3835270} normal block at 0x0000028B94CDEF20, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835259} normal block at 0x0000028B92F25D70, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835248} normal block at 0x0000028B92F25D00, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835237} normal block at 0x0000028B92F25C90, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835226} normal block at 0x0000028B92F25B40, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835195} normal block at 0x0000028B94D27910, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835184} normal block at 0x0000028B92F8B630, 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) : {3835181} normal block at 0x0000028B92F1E3E0, 8 bytes long.
 Data: <  ?&#147;&#139;   > 00 00 3F 93 8B 02 00 00 
{3834563} normal block at 0x0000028B92F8AE10, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x0000028B92F1E200, 8 bytes long.
 Data: <PW&#216;&#148;&#139;   > 50 57 D8 94 8B 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000028B92F10500, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000028B92F12490, 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 0x0000028B92F26D60, 16 bytes long.
 Data: <Xu&#242;&#146;&#139;           > 58 75 F2 92 8B 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000028B92F262C0, 16 bytes long.
 Data: <0u&#242;&#146;&#139;           > 30 75 F2 92 8B 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000028B92F222C0, 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 0x0000028B92F26270, 16 bytes long.
 Data: < u&#242;&#146;&#139;           > 08 75 F2 92 8B 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000028B92F271C0, 16 bytes long.
 Data: <&#224;t&#242;&#146;&#139;           > E0 74 F2 92 8B 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000028B92F26E00, 16 bytes long.
 Data: <&#184;t&#242;&#146;&#139;           > B8 74 F2 92 8B 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000028B92F26D10, 16 bytes long.
 Data: < t&#242;&#146;&#139;           > 90 74 F2 92 8B 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000028B92F260F0, 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 0x0000028B92F26CC0, 16 bytes long.
 Data: <h &#241;&#146;&#139;           > 68 16 F1 92 8B 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000028B92F22260, 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 0x0000028B92F26630, 16 bytes long.
 Data: <@ &#241;&#146;&#139;           > 40 16 F1 92 8B 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000028B92F26C70, 16 bytes long.
 Data: <  &#241;&#146;&#139;           > 18 16 F1 92 8B 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000028B92F269F0, 16 bytes long.
 Data: <&#240; &#241;&#146;&#139;           > F0 15 F1 92 8B 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000028B92F264A0, 16 bytes long.
 Data: <&#200; &#241;&#146;&#139;           > C8 15 F1 92 8B 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000028B92F263B0, 16 bytes long.
 Data: <&#160; &#241;&#146;&#139;           > A0 15 F1 92 8B 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000028B92F26F40, 16 bytes long.
 Data: <x &#241;&#146;&#139;           > 78 15 F1 92 8B 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000028B92F21D20, 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 0x0000028B92F26DB0, 16 bytes long.
 Data: <P &#241;&#146;&#139;           > 50 15 F1 92 8B 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000028B92F11550, 320 bytes long.
 Data: <&#176;m&#242;&#146;&#139;     &#242;&#146;&#139;   > B0 6D F2 92 8B 02 00 00 20 1D F2 92 8B 02 00 00 
{274} normal block at 0x0000028B92F26AE0, 16 bytes long.
 Data: <pt&#242;&#146;&#139;           > 70 74 F2 92 8B 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000028B92F26C20, 16 bytes long.
 Data: <Ht&#242;&#146;&#139;           > 48 74 F2 92 8B 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000028B92F22140, 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 0x0000028B92F270D0, 16 bytes long.
 Data: < t&#242;&#146;&#139;           > 20 74 F2 92 8B 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000028B92F21900, 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 0x0000028B92F268B0, 16 bytes long.
 Data: <hs&#242;&#146;&#139;           > 68 73 F2 92 8B 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000028B92F26770, 16 bytes long.
 Data: <@s&#242;&#146;&#139;           > 40 73 F2 92 8B 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000028B92F27120, 16 bytes long.
 Data: < s&#242;&#146;&#139;           > 18 73 F2 92 8B 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000028B92F269A0, 16 bytes long.
 Data: <&#240;r&#242;&#146;&#139;           > F0 72 F2 92 8B 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000028B92F26540, 16 bytes long.
 Data: <&#200;r&#242;&#146;&#139;           > C8 72 F2 92 8B 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000028B92F26900, 16 bytes long.
 Data: <&#160;r&#242;&#146;&#139;           > A0 72 F2 92 8B 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000028B92F26B30, 16 bytes long.
 Data: <&#160;_&#242;&#146;&#139;           > A0 5F F2 92 8B 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000028B92F25FA0, 40 bytes long.
 Data: <0k&#242;&#146;&#139;    y&#210;&#148;&#139;   > 30 6B F2 92 8B 02 00 00 10 79 D2 94 8B 02 00 00 
{260} normal block at 0x0000028B92F27030, 16 bytes long.
 Data: < r&#242;&#146;&#139;           > 80 72 F2 92 8B 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000028B92F26A90, 16 bytes long.
 Data: <Xr&#242;&#146;&#139;           > 58 72 F2 92 8B 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000028B92F221A0, 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 0x0000028B92F27170, 16 bytes long.
 Data: <0r&#242;&#146;&#139;           > 30 72 F2 92 8B 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000028B92F27230, 992 bytes long.
 Data: <pq&#242;&#146;&#139;   &#160;!&#242;&#146;&#139;   > 70 71 F2 92 8B 02 00 00 A0 21 F2 92 8B 02 00 00 
{92} normal block at 0x0000028B92F21780, 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 0x0000028B92F1E700, 16 bytes long.
 Data: <P&#199;&#240;&#146;&#139;           > 50 C7 F0 92 8B 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000028B92F0C750, 40 bytes long.
 Data: < &#231;&#241;&#146;&#139;     &#242;&#146;&#139;   > 00 E7 F1 92 8B 02 00 00 80 17 F2 92 8B 02 00 00 
{69} normal block at 0x0000028B92F1E020, 16 bytes long.
 Data: < &#234; &#229;&#247;           > 80 EA 1C E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000028B92F1EB60, 16 bytes long.
 Data: <@&#233; &#229;&#247;           > 40 E9 1C E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000028B92F1EAC0, 16 bytes long.
 Data: <&#248;W &#229;&#247;           > F8 57 19 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000028B92F1E160, 16 bytes long.
 Data: <&#216;W &#229;&#247;           > D8 57 19 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000028B92F1DF30, 16 bytes long.
 Data: <P  &#229;&#247;           > 50 04 19 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000028B92F1E110, 16 bytes long.
 Data: <0  &#229;&#247;           > 30 04 19 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000028B92F1E7A0, 16 bytes long.
 Data: <&#224;  &#229;&#247;           > E0 02 19 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000028B92F1EC00, 16 bytes long.
 Data: <   &#229;&#247;           > 10 04 19 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000028B92F1E610, 16 bytes long.
 Data: <p  &#229;&#247;           > 70 04 19 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000028B92F1E0C0, 16 bytes long.
 Data: < &#192; &#229;&#247;           > 18 C0 17 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra