Task 38613611

Name hif2a_A02_A35_r0_1-QUICO_ATM_GAFF2_NAGL_hif2a-5-6-RND4664_0
Workunit 31566065
Created 16 Apr 2026, 22:35:27 UTC
Sent 16 Apr 2026, 22:35:35 UTC
Report deadline 21 Apr 2026, 22:35:35 UTC
Received 17 Apr 2026, 12:55:45 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 429162
Run time 3 hours 47 min 46 sec
CPU time 3 hours 31 min 15 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 13,282.19 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 395.93 MB
Peak swap size 3.46 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
00:37:17 (13740): wrapper (7.9.26016): starting
00:37:17 (13740): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A35_0.pdb
QB_A02_A35_0.xml
QB_A02_A35.inpcrd
QB_A02_A35_input.yaml
QB_A02_A35.pdb
QB_A02_A35.prmtop
QB_A02_A35_sys.xml
run.bat
run.sh
00:37:18 (13740): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:37:18 (13740): 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 'D:\ProgramData\BOINC\slots\5\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 'D:\ProgramData\BOINC\slots\5\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) : {3835187} normal block at 0x00000158E3E47880, 8 bytes long.
 Data: <    X   > 00 00 8A E5 58 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833954} normal block at 0x00000158E589DC20, 1080 bytes long.
 Data: <        8       > 0C 11 00 00 CD CD CD CD 38 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x00000158E3E53060, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
09:21:36 (15184): wrapper (7.9.26016): starting
09:21:36 (15184): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ya existe el subdirectorio o el archivo D:\ProgramData\BOINC\slots\5\tmp.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1537} normal block at 0x00000221DCEA3C60, 8 bytes long.
 Data: <  r !   > 00 00 72 DE 21 02 00 00 
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x00000221DCEA4F40, 1080 bytes long.
 Data: <dD      D       > 64 44 00 00 CD CD CD CD 44 01 00 00 00 00 00 00 
Object dump complete.
10:16:23 (18380): wrapper (7.9.26016): starting
10:16:23 (18380): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ya existe el subdirectorio o el archivo D:\ProgramData\BOINC\slots\5\tmp.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1537} normal block at 0x00000189235B3D50, 8 bytes long.
 Data: <  T#    > 00 00 54 23 89 01 00 00 
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x00000189235B5300, 1080 bytes long.
 Data: < >      L       > C0 3E 00 00 CD CD CD CD 4C 01 00 00 00 00 00 00 
Object dump complete.
10:26:14 (14508): wrapper (7.9.26016): starting
10:26:14 (14508): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ya existe el subdirectorio o el archivo D:\ProgramData\BOINC\slots\5\tmp.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1537} normal block at 0x00000133E4794600, 8 bytes long.
 Data: <    3   > 00 00 06 E6 33 01 00 00 
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x00000133E4795200, 1080 bytes long.
 Data: <0;      D       > 30 3B 00 00 CD CD CD CD 44 01 00 00 00 00 00 00 
Object dump complete.
11:07:35 (5248): wrapper (7.9.26016): starting
11:07:35 (5248): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ya existe el subdirectorio o el archivo D:\ProgramData\BOINC\slots\5\tmp.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
14:55:19 (5248): C:/Windows/system32/cmd.exe exited; CPU time 12675.625000
14:55:19 (5248): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 223257237 bytes.
Dumping objects ->
{1626} normal block at 0x000002666C7D22A0, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{1615} normal block at 0x000002666C7D21C0, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{1604} normal block at 0x000002666C7D2150, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1593} normal block at 0x000002666C7D23F0, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{1582} normal block at 0x000002666C7D25B0, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{1551} normal block at 0x000002666C7B6F10, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{1540} normal block at 0x000002666C7D1DA0, 85 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) : {1537} normal block at 0x000002666C7D6DF0, 8 bytes long.
 Data: <   nf   > 00 00 1A 6E 66 02 00 00 
{912} normal block at 0x000002666C7B68A0, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{305} normal block at 0x000002666C7D7A70, 8 bytes long.
 Data: <`}}lf   > 60 7D 7D 6C 66 02 00 00 
{296} normal block at 0x000002666C7BB6D0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x000002666C7D7200, 16 bytes long.
 Data: <  }lf           > A8 1C 7D 6C 66 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002666C7D71B0, 16 bytes long.
 Data: <  }lf           > 80 1C 7D 6C 66 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002666C7D02B0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000002666C7D6DA0, 16 bytes long.
 Data: <X }lf           > 58 1C 7D 6C 66 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002666C7D73E0, 16 bytes long.
 Data: <0 }lf           > 30 1C 7D 6C 66 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002666C7D7A20, 16 bytes long.
 Data: <  }lf           > 08 1C 7D 6C 66 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002666C7D78E0, 16 bytes long.
 Data: <  }lf           > E0 1B 7D 6C 66 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002666C7D2070, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000002666C7D7840, 16 bytes long.
 Data: <8h{lf           > 38 68 7B 6C 66 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002666C7CFD70, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000002666C7D7CA0, 16 bytes long.
 Data: < h{lf           > 10 68 7B 6C 66 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002666C7D7160, 16 bytes long.
 Data: < g{lf           > E8 67 7B 6C 66 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002666C7D7480, 16 bytes long.
 Data: < g{lf           > C0 67 7B 6C 66 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002666C7D7110, 16 bytes long.
 Data: < g{lf           > 98 67 7B 6C 66 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002666C7D70C0, 16 bytes long.
 Data: <pg{lf           > 70 67 7B 6C 66 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002666C7D7750, 16 bytes long.
 Data: <Hg{lf           > 48 67 7B 6C 66 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002666C7CFBF0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x000002666C7D7C50, 16 bytes long.
 Data: < g{lf           > 20 67 7B 6C 66 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002666C7B6720, 320 bytes long.
 Data: <P|}lf     |lf   > 50 7C 7D 6C 66 02 00 00 F0 FB 7C 6C 66 02 00 00 
{275} normal block at 0x000002666C7D77F0, 16 bytes long.
 Data: <  }lf           > C0 1B 7D 6C 66 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002666C7D7250, 16 bytes long.
 Data: <  }lf           > 98 1B 7D 6C 66 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002666C7CF950, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000002666C7D7CF0, 16 bytes long.
 Data: <p }lf           > 70 1B 7D 6C 66 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002666C7D0250, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000002666C7D79D0, 16 bytes long.
 Data: <  }lf           > B8 1A 7D 6C 66 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002666C7D6FD0, 16 bytes long.
 Data: <  }lf           > 90 1A 7D 6C 66 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002666C7D7980, 16 bytes long.
 Data: <h }lf           > 68 1A 7D 6C 66 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002666C7D7890, 16 bytes long.
 Data: <@ }lf           > 40 1A 7D 6C 66 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002666C7D7700, 16 bytes long.
 Data: <  }lf           > 18 1A 7D 6C 66 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002666C7D7930, 16 bytes long.
 Data: <  }lf           > F0 19 7D 6C 66 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002666C7D7070, 16 bytes long.
 Data: < #}lf           > 10 23 7D 6C 66 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002666C7D2310, 40 bytes long.
 Data: <pp}lf    o{lf   > 70 70 7D 6C 66 02 00 00 10 6F 7B 6C 66 02 00 00 
{261} normal block at 0x000002666C7D6F30, 16 bytes long.
 Data: <  }lf           > D0 19 7D 6C 66 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002666C7D7BB0, 16 bytes long.
 Data: <  }lf           > A8 19 7D 6C 66 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002666C7D01F0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000002666C7D7340, 16 bytes long.
 Data: <  }lf           > 80 19 7D 6C 66 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002666C7D1980, 992 bytes long.
 Data: <@s}lf     }lf   > 40 73 7D 6C 66 02 00 00 F0 01 7D 6C 66 02 00 00 
{93} normal block at 0x000002666C7CFC50, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000002666C7CADE0, 16 bytes long.
 Data: <0"}lf           > 30 22 7D 6C 66 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000002666C7D2230, 40 bytes long.
 Data: <  |lf   P |lf   > E0 AD 7C 6C 66 02 00 00 50 FC 7C 6C 66 02 00 00 
{70} normal block at 0x000002666C7CAD40, 16 bytes long.
 Data: <   (            > 80 EA 91 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002666C7CB330, 16 bytes long.
 Data: <@  (            > 40 E9 91 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002666C7CA8E0, 16 bytes long.
 Data: < W (            > F8 57 8E 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002666C7CACF0, 16 bytes long.
 Data: < W (            > D8 57 8E 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002666C7CAF70, 16 bytes long.
 Data: <P  (            > 50 04 8E 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002666C7CB2E0, 16 bytes long.
 Data: <0  (            > 30 04 8E 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002666C7CB510, 16 bytes long.
 Data: <   (            > E0 02 8E 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002666C7CB290, 16 bytes long.
 Data: <   (            > 10 04 8E 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002666C7CB240, 16 bytes long.
 Data: <p  (            > 70 04 8E 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002666C7CA840, 16 bytes long.
 Data: <   (            > 18 C0 8C 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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