Task 38613101

Name	p38_A02_A08_r0_3-QUICO_ATM_OpenFF_p38-1-6-RND2169_0
Workunit	31565636
Created	16 Apr 2026, 15:58:50 UTC
Sent	16 Apr 2026, 15:58:55 UTC
Report deadline	21 Apr 2026, 15:58:55 UTC
Received	17 Apr 2026, 4:28:04 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	649791
Run time	5 hours 31 min 42 sec
CPU time	5 hours 31 min 42 sec
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	35,949.75 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	723.25 MB
Peak swap size	25.09 GB
Peak disk usage	3.09 GB
Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
23:21:21 (2636): wrapper (7.9.26016): starting
23:21:21 (2636): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A08_0.pdb
QB_A02_A08_0.xml
QB_A02_A08.inpcrd
QB_A02_A08_input.yaml
QB_A02_A08.pdb
QB_A02_A08.prmtop
QB_A02_A08_sys.xml
run.bat
run.sh
23:21:22 (2636): Library/usr/bin/tar.exe exited; CPU time 0.015625
23:21:22 (2636): 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.
23:58:18 (20308): wrapper (7.9.26016): starting
23:58:18 (20308): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\0\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
03:22:31 (17236): wrapper (7.9.26016): starting
03:22:31 (17236): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\0\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
03:37:46 (17400): wrapper (7.9.26016): starting
03:37:46 (17400): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\0\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
06:27:28 (17400): C:/Windows/system32/cmd.exe exited; CPU time 11283.687500
06:27:28 (17400): 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: 175448122 bytes.
Dumping objects ->
{1576} normal block at 0x0000021069CADCE0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1565} normal block at 0x0000021069CADB20, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1554} normal block at 0x0000021069CADD50, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1543} normal block at 0x0000021069CADC70, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1532} normal block at 0x0000021069CADB90, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1501} normal block at 0x0000021069C97AA0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1490} normal block at 0x0000021069C9DAE0, 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) : {1487} normal block at 0x0000021069CB56B0, 8 bytes long.
 Data: <   i    > 00 00 C4 69 10 02 00 00 
{885} normal block at 0x0000021069CB4600, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{300} normal block at 0x0000021069CB4EE0, 8 bytes long.
 Data: < b i    > 10 62 CB 69 10 02 00 00 
{291} normal block at 0x0000021069CB0EF0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x0000021069CB54D0, 16 bytes long.
 Data: < a i            > 18 61 CB 69 10 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000021069CB5480, 16 bytes long.
 Data: < ` i            > F0 60 CB 69 10 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000021069CAEF50, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x0000021069CB5570, 16 bytes long.
 Data: < ` i            > C8 60 CB 69 10 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000021069CB5430, 16 bytes long.
 Data: < ` i            > A0 60 CB 69 10 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000021069CB4A80, 16 bytes long.
 Data: <x` i            > 78 60 CB 69 10 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000021069CB5340, 16 bytes long.
 Data: <P` i            > 50 60 CB 69 10 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000021069CAE220, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x0000021069CB52A0, 16 bytes long.
 Data: <X  i            > 58 ED CA 69 10 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000021069CAF850, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x0000021069CB5890, 16 bytes long.
 Data: <0  i            > 30 ED CA 69 10 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000021069CB4DF0, 16 bytes long.
 Data: <   i            > 08 ED CA 69 10 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000021069CB57A0, 16 bytes long.
 Data: <   i            > E0 EC CA 69 10 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000021069CB5750, 16 bytes long.
 Data: <   i            > B8 EC CA 69 10 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000021069CB5250, 16 bytes long.
 Data: <   i            > 90 EC CA 69 10 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000021069CB5700, 16 bytes long.
 Data: <h  i            > 68 EC CA 69 10 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000021069CAF730, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x0000021069CB5840, 16 bytes long.
 Data: <@  i            > 40 EC CA 69 10 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000021069CAEC40, 320 bytes long.
 Data: <@X i    0  i    > 40 58 CB 69 10 02 00 00 30 F7 CA 69 10 02 00 00 
{270} normal block at 0x0000021069CB57F0, 16 bytes long.
 Data: <0` i            > 30 60 CB 69 10 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000021069CB4CB0, 16 bytes long.
 Data: < ` i            > 08 60 CB 69 10 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000021069CAF5B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x0000021069CB5660, 16 bytes long.
 Data: < _ i            > E0 5F CB 69 10 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000021069CAF7F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x0000021069CB5610, 16 bytes long.
 Data: <(_ i            > 28 5F CB 69 10 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000021069CB5160, 16 bytes long.
 Data: < _ i            > 00 5F CB 69 10 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000021069CB4F80, 16 bytes long.
 Data: < ^ i            > D8 5E CB 69 10 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000021069CB51B0, 16 bytes long.
 Data: < ^ i            > B0 5E CB 69 10 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000021069CB5200, 16 bytes long.
 Data: < ^ i            > 88 5E CB 69 10 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000021069CB5020, 16 bytes long.
 Data: <`^ i            > 60 5E CB 69 10 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000021069CB4D50, 16 bytes long.
 Data: <   i            > 80 DF CA 69 10 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000021069CADF80, 40 bytes long.
 Data: <PM i     z i    > 50 4D CB 69 10 02 00 00 A0 7A C9 69 10 02 00 00 
{256} normal block at 0x0000021069CB53E0, 16 bytes long.
 Data: <@^ i            > 40 5E CB 69 10 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000021069CB4AD0, 16 bytes long.
 Data: < ^ i            > 18 5E CB 69 10 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000021069CAF310, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x0000021069CB4C60, 16 bytes long.
 Data: < ] i            > F0 5D CB 69 10 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000021069CB5DF0, 992 bytes long.
 Data: <`L i       i    > 60 4C CB 69 10 02 00 00 10 F3 CA 69 10 02 00 00 
{88} normal block at 0x0000021069CAFDF0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x0000021069CAA1D0, 16 bytes long.
 Data: <   i            > 00 DC CA 69 10 02 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x0000021069CADC00, 40 bytes long.
 Data: <   i       i    > D0 A1 CA 69 10 02 00 00 F0 FD CA 69 10 02 00 00 
{65} normal block at 0x0000021069CAA540, 16 bytes long.
 Data: <   0            > 80 EA 01 30 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000021069CA9960, 16 bytes long.
 Data: <@  0            > 40 E9 01 30 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000021069CA9DC0, 16 bytes long.
 Data: < W /            > F8 57 FE 2F F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000021069CA9F00, 16 bytes long.
 Data: < W /            > D8 57 FE 2F F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000021069CAA180, 16 bytes long.
 Data: <P  /            > 50 04 FE 2F F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000021069CA9FF0, 16 bytes long.
 Data: <0  /            > 30 04 FE 2F F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000021069CAA770, 16 bytes long.
 Data: <   /            > E0 02 FE 2F F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000021069CA9CD0, 16 bytes long.
 Data: <   /            > 10 04 FE 2F F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000021069CAA450, 16 bytes long.
 Data: <p  /            > 70 04 FE 2F F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000021069CAA630, 16 bytes long.
 Data: <   /            > 18 C0 FC 2F F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>