Task 38642677

Name	BACE_A12_A36_r0_1-QUICO_ATM_OpenFF23_NAGL_BACE-3-6-RND9643_0
Workunit	31589350
Created	6 May 2026, 18:13:13 UTC
Sent	6 May 2026, 18:13:13 UTC
Report deadline	11 May 2026, 18:13:13 UTC
Received	7 May 2026, 17:16:01 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	618370
Run time	3 hours 38 min 8 sec
CPU time	3 hours 32 min 10 sec
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	85,530.58 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	639.99 MB
Peak swap size	13.03 GB
Peak disk usage	3.04 GB
Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
19:14:27 (31724): wrapper (7.9.26016): starting
19:14:27 (31724): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A36_0.pdb
QB_A12_A36_0.xml
QB_A12_A36.inpcrd
QB_A12_A36_input.yaml
QB_A12_A36.pdb
QB_A12_A36.prmtop
QB_A12_A36_sys.xml
run.bat
run.sh
19:14:29 (31724): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:14:29 (31724): 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\2\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\2\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.
17:27:02 (16508): wrapper (7.9.26016): starting
17:27:02 (16508): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file D:\ProgramData\BOINC\slots\2\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
18:15:27 (16508): C:/Windows/system32/cmd.exe exited; CPU time 2819.906250
18:15:27 (16508): 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: 56407553 bytes.
Dumping objects ->
{1569} normal block at 0x0000019516655010, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{1558} normal block at 0x0000019516654B40, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{1547} normal block at 0x0000019516654C20, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1536} normal block at 0x0000019516654E50, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{1525} normal block at 0x0000019516654FA0, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{1494} normal block at 0x000001951663D440, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{1483} normal block at 0x000001951663D3A0, 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) : {1480} normal block at 0x00000195166560D0, 8 bytes long.
 Data: <        > 00 00 B3 16 95 01 00 00 
{885} normal block at 0x000001951663E0A0, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{308} normal block at 0x0000019516655A90, 8 bytes long.
 Data: <pie     > 70 69 65 16 95 01 00 00 
{299} normal block at 0x0000019516646540, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x00000195166559F0, 16 bytes long.
 Data: <xhe             > 78 68 65 16 95 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000195166558B0, 16 bytes long.
 Data: <Phe             > 50 68 65 16 95 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000195166500B0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x0000019516655F90, 16 bytes long.
 Data: <(he             > 28 68 65 16 95 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000019516655680, 16 bytes long.
 Data: < he             > 00 68 65 16 95 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000019516655900, 16 bytes long.
 Data: < ge             > D8 67 65 16 95 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000019516655860, 16 bytes long.
 Data: < ge             > B0 67 65 16 95 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000019516654D70, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x0000019516655F40, 16 bytes long.
 Data: <  d             > 18 E8 64 16 95 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000019516650050, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x00000195166555E0, 16 bytes long.
 Data: <  d             > F0 E7 64 16 95 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000019516655950, 16 bytes long.
 Data: <  d             > C8 E7 64 16 95 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000019516655810, 16 bytes long.
 Data: <  d             > A0 E7 64 16 95 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000195166557C0, 16 bytes long.
 Data: <x d             > 78 E7 64 16 95 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000019516655770, 16 bytes long.
 Data: <P d             > 50 E7 64 16 95 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000019516655720, 16 bytes long.
 Data: <( d             > 28 E7 64 16 95 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000019516650890, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x0000019516655DB0, 16 bytes long.
 Data: <  d             > 00 E7 64 16 95 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001951664E700, 320 bytes long.
 Data: < ]e       e     > B0 5D 65 16 95 01 00 00 90 08 65 16 95 01 00 00 
{278} normal block at 0x00000195166562B0, 16 bytes long.
 Data: < ge             > 90 67 65 16 95 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000019516656210, 16 bytes long.
 Data: <hge             > 68 67 65 16 95 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001951664FF90, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x0000019516655C70, 16 bytes long.
 Data: <@ge             > 40 67 65 16 95 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001951664FB70, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x00000195166556D0, 16 bytes long.
 Data: < fe             > 88 66 65 16 95 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000019516655B80, 16 bytes long.
 Data: <`fe             > 60 66 65 16 95 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000019516655EA0, 16 bytes long.
 Data: <8fe             > 38 66 65 16 95 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000019516656080, 16 bytes long.
 Data: < fe             > 10 66 65 16 95 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000019516655E50, 16 bytes long.
 Data: < ee             > E8 65 65 16 95 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000019516655E00, 16 bytes long.
 Data: < ee             > C0 65 65 16 95 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000195166559A0, 16 bytes long.
 Data: < Ne             > C0 4E 65 16 95 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000019516654EC0, 40 bytes long.
 Data: < Ye     @ c     > A0 59 65 16 95 01 00 00 40 D4 63 16 95 01 00 00 
{264} normal block at 0x0000019516655A40, 16 bytes long.
 Data: < ee             > A0 65 65 16 95 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000019516656030, 16 bytes long.
 Data: <xee             > 78 65 65 16 95 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000195166503B0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x0000019516655EF0, 16 bytes long.
 Data: <Pee             > 50 65 65 16 95 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000019516656550, 992 bytes long.
 Data: < ^e       e     > F0 5E 65 16 95 01 00 00 B0 03 65 16 95 01 00 00 
{96} normal block at 0x000001951664FD50, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x000001951664F440, 16 bytes long.
 Data: <0 c             > 30 E0 63 16 95 01 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x000001951663E030, 40 bytes long.
 Data: <@ d     P d     > 40 F4 64 16 95 01 00 00 50 FD 64 16 95 01 00 00 
{73} normal block at 0x000001951664F710, 16 bytes long.
 Data: <                > 80 EA 97 F1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001951664EF90, 16 bytes long.
 Data: <@               > 40 E9 97 F1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001951664F3F0, 16 bytes long.
 Data: < W              > F8 57 94 F1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001951664EF40, 16 bytes long.
 Data: < W              > D8 57 94 F1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001951664F2B0, 16 bytes long.
 Data: <P               > 50 04 94 F1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001951664EDB0, 16 bytes long.
 Data: <0               > 30 04 94 F1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001951664EE00, 16 bytes long.
 Data: <                > E0 02 94 F1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001951664F490, 16 bytes long.
 Data: <                > 10 04 94 F1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001951664F670, 16 bytes long.
 Data: <p               > 70 04 94 F1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001951664F260, 16 bytes long.
 Data: <                > 18 C0 92 F1 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>