Task 38644989

Name	BACE_A15_A17_r0_1-QUICO_ATM_OpenFF23_NAGL_BACE-4-6-RND3866_0
Workunit	31590155
Created	11 May 2026, 8:28:35 UTC
Sent	11 May 2026, 8:28:42 UTC
Report deadline	16 May 2026, 8:28:42 UTC
Received	11 May 2026, 15:29:01 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	628932
Run time	6 hours 59 min 47 sec
CPU time	6 hours 46 min 17 sec
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	12,746.83 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	630.84 MB
Peak swap size	5.24 GB
Peak disk usage	3.04 GB
Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
17:29:42 (11632): wrapper (7.9.26016): starting
17:29:42 (11632): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A15_A17_0.pdb
QB_A15_A17_0.xml
QB_A15_A17.inpcrd
QB_A15_A17_input.yaml
QB_A15_A17.pdb
QB_A15_A17.prmtop
QB_A15_A17_sys.xml
run.bat
run.sh
17:29:43 (11632): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:29:43 (11632): 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\12\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\12\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.
tar: run.log: file changed as we read it
00:28:38 (11632): C:/Windows/system32/cmd.exe exited; CPU time 24377.328125
00:28:38 (11632): 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: 362552053 bytes.
Dumping objects ->
{3835326} normal block at 0x000001FF770945A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835315} normal block at 0x000001FF77094610, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835304} normal block at 0x000001FF74FE4F10, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835293} normal block at 0x000001FF74FE49D0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835282} normal block at 0x000001FF74FE48F0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835251} normal block at 0x000001FF77039410, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835240} normal block at 0x000001FF7503BDF0, 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) : {3835237} normal block at 0x000001FF74FDE8D0, 8 bytes long.
 Data: <  Ju    > 00 00 4A 75 FF 01 00 00 
{3834639} normal block at 0x000001FF7503AE80, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3834057} normal block at 0x000001FF74FDEBF0, 8 bytes long.
 Data: < B w    > 90 42 0C 77 FF 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001FF74FE0DF0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001FF74FD6730, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000001FF74FE6050, 16 bytes long.
 Data: < j t            > E8 6A FE 74 FF 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001FF74FE6000, 16 bytes long.
 Data: <&#192;j t            > C0 6A FE 74 FF 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001FF74FDFB80, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000001FF74FE5650, 16 bytes long.
 Data: < j t            > 98 6A FE 74 FF 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001FF74FE5E70, 16 bytes long.
 Data: <pj t            > 70 6A FE 74 FF 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001FF74FE5F60, 16 bytes long.
 Data: <Hj t            > 48 6A FE 74 FF 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001FF74FE65A0, 16 bytes long.
 Data: < j t            > 20 6A FE 74 FF 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001FF74FE4960, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000001FF74FE5970, 16 bytes long.
 Data: < T t            > E8 54 FE 74 FF 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001FF74FDF940, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000001FF74FE5FB0, 16 bytes long.
 Data: <&#192;T t            > C0 54 FE 74 FF 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001FF74FE6550, 16 bytes long.
 Data: < T t            > 98 54 FE 74 FF 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001FF74FE6500, 16 bytes long.
 Data: <pT t            > 70 54 FE 74 FF 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001FF74FE5880, 16 bytes long.
 Data: <HT t            > 48 54 FE 74 FF 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001FF74FE5A10, 16 bytes long.
 Data: < T t            > 20 54 FE 74 FF 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001FF74FE6410, 16 bytes long.
 Data: < S t            > F8 53 FE 74 FF 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001FF74FDFBE0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x000001FF74FE5E20, 16 bytes long.
 Data: <&#208;S t            > D0 53 FE 74 FF 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001FF74FE53D0, 320 bytes long.
 Data: < ^ t       t    > 20 5E FE 74 FF 01 00 00 E0 FB FD 74 FF 01 00 00 
{276} normal block at 0x000001FF74FE56A0, 16 bytes long.
 Data: < j t            > 00 6A FE 74 FF 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001FF74FE5C40, 16 bytes long.
 Data: <&#216;i t            > D8 69 FE 74 FF 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001FF74FDFB20, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000001FF74FE6460, 16 bytes long.
 Data: <&#176;i t            > B0 69 FE 74 FF 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001FF74FDFC40, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000001FF74FE61E0, 16 bytes long.
 Data: < h t            > F8 68 FE 74 FF 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001FF74FE6320, 16 bytes long.
 Data: <&#208;h t            > D0 68 FE 74 FF 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001FF74FE6190, 16 bytes long.
 Data: <&#168;h t            > A8 68 FE 74 FF 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001FF74FE5F10, 16 bytes long.
 Data: < h t            > 80 68 FE 74 FF 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001FF74FE5BF0, 16 bytes long.
 Data: <Xh t            > 58 68 FE 74 FF 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001FF74FE5D80, 16 bytes long.
 Data: <0h t            > 30 68 FE 74 FF 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001FF74FE6280, 16 bytes long.
 Data: <@J t            > 40 4A FE 74 FF 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001FF74FE4A40, 40 bytes long.
 Data: < b t       w    > 80 62 FE 74 FF 01 00 00 10 94 03 77 FF 01 00 00 
{262} normal block at 0x000001FF74FE6230, 16 bytes long.
 Data: < h t            > 10 68 FE 74 FF 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001FF74FE6370, 16 bytes long.
 Data: < g t            > E8 67 FE 74 FF 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001FF74FE0480, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000001FF74FE5BA0, 16 bytes long.
 Data: <&#192;g t            > C0 67 FE 74 FF 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001FF74FE67C0, 992 bytes long.
 Data: < [ t       t    > A0 5B FE 74 FF 01 00 00 80 04 FE 74 FF 01 00 00 
{94} normal block at 0x000001FF74FE0120, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000001FF74FDED80, 16 bytes long.
 Data: <   t            > 10 EE FC 74 FF 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001FF74FCEE10, 40 bytes long.
 Data: <   t       t    > 80 ED FD 74 FF 01 00 00 20 01 FE 74 FF 01 00 00 
{69} normal block at 0x000001FF74FDEDD0, 16 bytes long.
 Data: <  G             > 80 EA 47 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001FF74FDF190, 16 bytes long.
 Data: <@ G             > 40 E9 47 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001FF74FDEC40, 16 bytes long.
 Data: < WD             > F8 57 44 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001FF74FDEAB0, 16 bytes long.
 Data: <&#216;WD             > D8 57 44 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001FF74FDF1E0, 16 bytes long.
 Data: <P D             > 50 04 44 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001FF74FDF140, 16 bytes long.
 Data: <0 D             > 30 04 44 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001FF74FDF370, 16 bytes long.
 Data: <  D             > E0 02 44 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001FF74FDF500, 16 bytes long.
 Data: <  D             > 10 04 44 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001FF74FDEEC0, 16 bytes long.
 Data: <p D             > 70 04 44 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001FF74FDEA10, 16 bytes long.
 Data: < &#192;B             > 18 C0 42 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>