Task 38608271

Name p38_A27_A06_r0_5-QUICO_ATM_OpenFF_p38-0-6-RND5563_1
Workunit 31561583
Created 14 Apr 2026, 15:18:36 UTC
Sent 14 Apr 2026, 15:24:29 UTC
Report deadline 19 Apr 2026, 15:24:29 UTC
Received 16 Apr 2026, 13:38:18 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 605863
Run time 9 hours 52 min 18 sec
CPU time 9 hours 23 min 57 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 6,146.55 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 625.01 MB
Peak swap size 8.36 GB
Peak disk usage 3.04 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
17:42:40 (21760): wrapper (7.9.26016): starting
17:42:40 (21760): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A06_0.pdb
QB_A27_A06_0.xml
QB_A27_A06.inpcrd
QB_A27_A06_input.yaml
QB_A27_A06.pdb
QB_A27_A06.prmtop
QB_A27_A06_sys.xml
run.bat
run.sh
17:42:41 (21760): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:42:41 (21760): 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\1\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\1\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.
07:29:32 (18476): wrapper (7.9.26016): starting
07:29:32 (18476): 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 C:\ProgramData\BOINC\slots\1\tmp.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1697} normal block at 0x0000022324A56570, 8 bytes long.
 Data: <   %#   > 00 00 08 25 23 02 00 00 
..\lib\diagnostics_win.cpp(417) : {306} normal block at 0x0000022324A56E60, 1080 bytes long.
 Data: < ?              > 84 3F 00 00 CD CD CD CD B0 01 00 00 00 00 00 00 
Object dump complete.
09:43:13 (13944): wrapper (7.9.26016): starting
09:43:13 (13944): 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 C:\ProgramData\BOINC\slots\1\tmp.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
10:38:25 (8608): wrapper (7.9.26016): starting
10:38:25 (8608): 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 C:\ProgramData\BOINC\slots\1\tmp.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
18:18:10 (15788): wrapper (7.9.26016): starting
18:18:10 (15788): 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 C:\ProgramData\BOINC\slots\1\tmp.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
05:45:36 (7160): wrapper (7.9.26016): starting
05:45:36 (7160): 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 C:\ProgramData\BOINC\slots\1\tmp.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
15:37:52 (7160): C:/Windows/system32/cmd.exe exited; CPU time 33837.906250
15:37:52 (7160): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 553928490 bytes.
Dumping objects ->
{1785} normal block at 0x000001CB67C36340, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1774} normal block at 0x000001CB67C363B0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1763} normal block at 0x000001CB67C362D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1752} normal block at 0x000001CB67C36570, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1741} normal block at 0x000001CB67C36180, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1710} normal block at 0x000001CB67C1F5A0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {1697} normal block at 0x000001CB67C37070, 8 bytes long.
 Data: <   g    > 00 00 BD 67 CB 01 00 00 
{307} normal block at 0x000001CB67C37700, 8 bytes long.
 Data: <p} g    > 70 7D C3 67 CB 01 00 00 
{298} normal block at 0x000001CB67C21CE0, 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 0x000001CB67C376B0, 16 bytes long.
 Data: <x| g            > 78 7C C3 67 CB 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001CB67C37020, 16 bytes long.
 Data: <P| g            > 50 7C C3 67 CB 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001CB67C304D0, 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 0x000001CB67C373E0, 16 bytes long.
 Data: <(| g            > 28 7C C3 67 CB 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001CB67C36FD0, 16 bytes long.
 Data: < | g            > 00 7C C3 67 CB 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001CB67C36F30, 16 bytes long.
 Data: < { g            > D8 7B C3 67 CB 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001CB67C375C0, 16 bytes long.
 Data: < { g            > B0 7B C3 67 CB 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001CB67C36420, 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 0x000001CB67C36AD0, 16 bytes long.
 Data: <   g            > 98 0B C2 67 CB 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001CB67C30230, 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 0x000001CB67C36E40, 16 bytes long.
 Data: <p  g            > 70 0B C2 67 CB 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001CB67C374D0, 16 bytes long.
 Data: <H  g            > 48 0B C2 67 CB 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001CB67C36DF0, 16 bytes long.
 Data: <   g            > 20 0B C2 67 CB 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001CB67C36DA0, 16 bytes long.
 Data: <   g            > F8 0A C2 67 CB 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001CB67C37890, 16 bytes long.
 Data: <   g            > D0 0A C2 67 CB 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001CB67C36CB0, 16 bytes long.
 Data: <   g            > A8 0A C2 67 CB 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001CB67C2FB70, 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 0x000001CB67C37660, 16 bytes long.
 Data: <   g            > 80 0A C2 67 CB 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001CB67C20A80, 320 bytes long.
 Data: <`v g    p  g    > 60 76 C3 67 CB 01 00 00 70 FB C2 67 CB 01 00 00 
{277} normal block at 0x000001CB67C377A0, 16 bytes long.
 Data: < { g            > 90 7B C3 67 CB 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001CB67C36D50, 16 bytes long.
 Data: <h{ g            > 68 7B C3 67 CB 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001CB67C2FB10, 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 0x000001CB67C36C10, 16 bytes long.
 Data: <@{ g            > 40 7B C3 67 CB 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001CB67C2FE70, 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 0x000001CB67C36EE0, 16 bytes long.
 Data: < z g            > 88 7A C3 67 CB 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001CB67C371B0, 16 bytes long.
 Data: <`z g            > 60 7A C3 67 CB 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001CB67C37570, 16 bytes long.
 Data: <8z g            > 38 7A C3 67 CB 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001CB67C37610, 16 bytes long.
 Data: < z g            > 10 7A C3 67 CB 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001CB67C37340, 16 bytes long.
 Data: < y g            > E8 79 C3 67 CB 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001CB67C36B70, 16 bytes long.
 Data: < y g            > C0 79 C3 67 CB 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001CB67C37520, 16 bytes long.
 Data: < a g            > F0 61 C3 67 CB 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001CB67C361F0, 40 bytes long.
 Data: < u g       g    > 20 75 C3 67 CB 01 00 00 A0 F5 C1 67 CB 01 00 00 
{263} normal block at 0x000001CB67C36E90, 16 bytes long.
 Data: < y g            > A0 79 C3 67 CB 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001CB67C36C60, 16 bytes long.
 Data: <xy g            > 78 79 C3 67 CB 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001CB67C30410, 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 0x000001CB67C36F80, 16 bytes long.
 Data: <Py g            > 50 79 C3 67 CB 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001CB67C37950, 992 bytes long.
 Data: < o g       g    > 80 6F C3 67 CB 01 00 00 10 04 C3 67 CB 01 00 00 
{95} normal block at 0x000001CB67C30650, 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 0x000001CB67C2D970, 16 bytes long.
 Data: < d g            > 90 64 C3 67 CB 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001CB67C36490, 40 bytes long.
 Data: <p  g    P  g    > 70 D9 C2 67 CB 01 00 00 50 06 C3 67 CB 01 00 00 
{72} normal block at 0x000001CB67C2DFB0, 16 bytes long.
 Data: <  J             > 80 EA 4A 8A F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001CB67C2E550, 16 bytes long.
 Data: <@ J             > 40 E9 4A 8A F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001CB67C2E500, 16 bytes long.
 Data: < WG             > F8 57 47 8A F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001CB67C2E2D0, 16 bytes long.
 Data: < WG             > D8 57 47 8A F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001CB67C2D8D0, 16 bytes long.
 Data: <P G             > 50 04 47 8A F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001CB67C2E1E0, 16 bytes long.
 Data: <0 G             > 30 04 47 8A F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001CB67C2E140, 16 bytes long.
 Data: <  G             > E0 02 47 8A F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001CB67C2DBF0, 16 bytes long.
 Data: <  G             > 10 04 47 8A F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001CB67C2DBA0, 16 bytes long.
 Data: <p G             > 70 04 47 8A F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001CB67C2E230, 16 bytes long.
 Data: <  E             > 18 C0 45 8A F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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