Task 38622075

Name p38_2_A24_A31_r0_1-QUICO_ATM_GAFF2_NAGL_p38_2-1-6-RND7771_0
Workunit 31572890
Created 20 Apr 2026, 13:34:19 UTC
Sent 20 Apr 2026, 13:34:24 UTC
Report deadline 25 Apr 2026, 13:34:24 UTC
Received 23 Apr 2026, 11:22:30 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 491403
Run time 4 hours 8 min 48 sec
CPU time 4 hours 8 min 48 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 22,335.04 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 687.90 MB
Peak swap size 12.85 GB
Peak disk usage 3.06 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
15:03:43 (22756): wrapper (7.9.26016): starting
15:03:43 (22756): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A31_0.pdb
QB_A24_A31_0.xml
QB_A24_A31.inpcrd
QB_A24_A31_input.yaml
QB_A24_A31.pdb
QB_A24_A31.prmtop
QB_A24_A31_sys.xml
run.bat
run.sh
15:03:44 (22756): Library/usr/bin/tar.exe exited; CPU time 0.015625
15:03:44 (22756): 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 0x0000018A44CAD570, 8 bytes long.
 Data: <   E    > 00 00 07 45 8A 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833962} normal block at 0x0000018A469E3310, 1080 bytes long.
 Data: <                > 08 18 00 00 CD CD CD CD A0 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000018A44CA1A50, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
12:19:54 (22304): wrapper (7.9.26016): starting
12:19:54 (22304): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Sottodirectory o file C:\ProgramData\BOINC\slots\0\tmp gi&#133; esistente.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
13:22:10 (22304): C:/Windows/system32/cmd.exe exited; CPU time 3721.656250
13:22:10 (22304): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 58041956 bytes.
Dumping objects ->
{1625} normal block at 0x0000029CCCD63D10, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1614} normal block at 0x0000029CCCD64250, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1603} normal block at 0x0000029CCCD641E0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1592} normal block at 0x0000029CCCD63DF0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1581} normal block at 0x0000029CCCD64100, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1550} normal block at 0x0000029CCCD4B660, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1539} normal block at 0x0000029CCCD4EFF0, 102 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) : {1536} normal block at 0x0000029CCCD65F50, 8 bytes long.
 Data: <  %     > 00 00 25 CD 9C 02 00 00 
{912} normal block at 0x0000029CCCD4D3E0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{307} normal block at 0x0000029CCCD66720, 8 bytes long.
 Data: <@m      > 40 6D D6 CC 9C 02 00 00 
{298} normal block at 0x0000029CCCD52430, 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 0x0000029CCCD664A0, 16 bytes long.
 Data: <Hl              > 48 6C D6 CC 9C 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000029CCCD665E0, 16 bytes long.
 Data: < l              > 20 6C D6 CC 9C 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000029CCCD60DA0, 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 0x0000029CCCD66450, 16 bytes long.
 Data: < k              > F8 6B D6 CC 9C 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000029CCCD66400, 16 bytes long.
 Data: < k              > D0 6B D6 CC 9C 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000029CCCD663B0, 16 bytes long.
 Data: < k              > A8 6B D6 CC 9C 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000029CCCD65B40, 16 bytes long.
 Data: < k              > 80 6B D6 CC 9C 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000029CCCD64020, 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 0x0000029CCCD66360, 16 bytes long.
 Data: <                > E8 F3 D4 CC 9C 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000029CCCD616A0, 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 0x0000029CCCD660E0, 16 bytes long.
 Data: <                > C0 F3 D4 CC 9C 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000029CCCD65F00, 16 bytes long.
 Data: <                > 98 F3 D4 CC 9C 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000029CCCD66310, 16 bytes long.
 Data: <p               > 70 F3 D4 CC 9C 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000029CCCD65FA0, 16 bytes long.
 Data: <H               > 48 F3 D4 CC 9C 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000029CCCD66540, 16 bytes long.
 Data: <                > 20 F3 D4 CC 9C 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000029CCCD66090, 16 bytes long.
 Data: <                > F8 F2 D4 CC 9C 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000029CCCD60D40, 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 0x0000029CCCD66220, 16 bytes long.
 Data: <                > D0 F2 D4 CC 9C 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000029CCCD4F2D0, 320 bytes long.
 Data: < b      @       > 20 62 D6 CC 9C 02 00 00 40 0D D6 CC 9C 02 00 00 
{277} normal block at 0x0000029CCCD65BE0, 16 bytes long.
 Data: <`k              > 60 6B D6 CC 9C 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000029CCCD662C0, 16 bytes long.
 Data: <8k              > 38 6B D6 CC 9C 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000029CCCD60CE0, 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 0x0000029CCCD65EB0, 16 bytes long.
 Data: < k              > 10 6B D6 CC 9C 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000029CCCD60C80, 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 0x0000029CCCD664F0, 16 bytes long.
 Data: <Xj              > 58 6A D6 CC 9C 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000029CCCD65960, 16 bytes long.
 Data: <0j              > 30 6A D6 CC 9C 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000029CCCD65AA0, 16 bytes long.
 Data: < j              > 08 6A D6 CC 9C 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000029CCCD65E60, 16 bytes long.
 Data: < i              > E0 69 D6 CC 9C 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000029CCCD668B0, 16 bytes long.
 Data: < i              > B8 69 D6 CC 9C 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000029CCCD66040, 16 bytes long.
 Data: < i              > 90 69 D6 CC 9C 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000029CCCD65A00, 16 bytes long.
 Data: < @              > 90 40 D6 CC 9C 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000029CCCD64090, 40 bytes long.
 Data: < Z      `       > 00 5A D6 CC 9C 02 00 00 60 B6 D4 CC 9C 02 00 00 
{263} normal block at 0x0000029CCCD661D0, 16 bytes long.
 Data: <pi              > 70 69 D6 CC 9C 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000029CCCD65A50, 16 bytes long.
 Data: <Hi              > 48 69 D6 CC 9C 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000029CCCD61B80, 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 0x0000029CCCD65FF0, 16 bytes long.
 Data: < i              > 20 69 D6 CC 9C 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000029CCCD66920, 992 bytes long.
 Data: < _              > F0 5F D6 CC 9C 02 00 00 80 1B D6 CC 9C 02 00 00 
{95} normal block at 0x0000029CCCD610A0, 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 0x0000029CCCD5D9F0, 16 bytes long.
 Data: <pA              > 70 41 D6 CC 9C 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000029CCCD64170, 40 bytes long.
 Data: <                > F0 D9 D5 CC 9C 02 00 00 A0 10 D6 CC 9C 02 00 00 
{72} normal block at 0x0000029CCCD5D180, 16 bytes long.
 Data: <                > 80 EA F8 F1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000029CCCD5D4F0, 16 bytes long.
 Data: <@               > 40 E9 F8 F1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000029CCCD5D3B0, 16 bytes long.
 Data: < W              > F8 57 F5 F1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000029CCCD5D7C0, 16 bytes long.
 Data: < W              > D8 57 F5 F1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000029CCCD5DE50, 16 bytes long.
 Data: <P               > 50 04 F5 F1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000029CCCD5D860, 16 bytes long.
 Data: <0               > 30 04 F5 F1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000029CCCD5D9A0, 16 bytes long.
 Data: <                > E0 02 F5 F1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000029CCCD5D4A0, 16 bytes long.
 Data: <                > 10 04 F5 F1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000029CCCD5DDB0, 16 bytes long.
 Data: <p               > 70 04 F5 F1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000029CCCD5D450, 16 bytes long.
 Data: <                > 18 C0 F3 F1 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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