Task 38605927

Name	TYK2_A03_A04_r0_3-QUICO_ATM_OpenFF_TYK2-0-6-RND1813_0
Workunit	31559739
Created	14 Apr 2026, 7:36:06 UTC
Sent	14 Apr 2026, 7:36:17 UTC
Report deadline	19 Apr 2026, 7:36:17 UTC
Received	15 Apr 2026, 23:42:26 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	650214
Run time	7 hours 3 min 45 sec
CPU time	7 hours 3 min 45 sec
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	29,772.65 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	665.22 MB
Peak swap size	11.49 GB
Peak disk usage	3.02 GB
Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
16:50:22 (9120): wrapper (7.9.26016): starting
16:50:22 (9120): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A04_0.pdb
QB_A03_A04_0.xml
QB_A03_A04.inpcrd
QB_A03_A04_input.yaml
QB_A03_A04.pdb
QB_A03_A04.prmtop
QB_A03_A04_sys.xml
run.bat
run.sh
16:50:26 (9120): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:50:26 (9120): 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\33\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\33\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) : {3835208} normal block at 0x0000026126516EA0, 8 bytes long.
 Data: <  F&a   > 00 00 46 26 61 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833946} normal block at 0x0000026128121E20, 1080 bytes long.
 Data: < H      l       > BC 48 00 00 CD CD CD CD 6C 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x00000261265210F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
18:51:08 (19400): wrapper (7.9.26016): starting
18:51:08 (19400): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\33\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
01:41:45 (19400): C:/Windows/system32/cmd.exe exited; CPU time 25425.781250
01:41:45 (19400): 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: 395838291 bytes.
Dumping objects ->
{1649} normal block at 0x0000023F3055B760, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1638} normal block at 0x0000023F3055B140, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1627} normal block at 0x0000023F3055B610, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1616} normal block at 0x0000023F3055B4C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1605} normal block at 0x0000023F3055B3E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1574} normal block at 0x0000023F3055C4B0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1563} normal block at 0x0000023F3055C400, 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) : {1560} normal block at 0x0000023F30562AE0, 8 bytes long.
 Data: <   1?   > 00 00 DF 31 3F 02 00 00 
{922} normal block at 0x0000023F3055C350, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{299} normal block at 0x0000023F30562770, 8 bytes long.
 Data: < 8V0?   > 20 38 56 30 3F 02 00 00 
{290} normal block at 0x0000023F3054ADD0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x0000023F305622C0, 16 bytes long.
 Data: <(7V0?           > 28 37 56 30 3F 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000023F305626D0, 16 bytes long.
 Data: < 7V0?           > 00 37 56 30 3F 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000023F3055CEE0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x0000023F30562220, 16 bytes long.
 Data: < 6V0?           > D8 36 56 30 3F 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000023F30562680, 16 bytes long.
 Data: < 6V0?           > B0 36 56 30 3F 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000023F30562130, 16 bytes long.
 Data: < 6V0?           > 88 36 56 30 3F 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000023F30562720, 16 bytes long.
 Data: <`6V0?           > 60 36 56 30 3F 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000023F3055B5A0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x0000023F305628B0, 16 bytes long.
 Data: <  U0?           > E8 C2 55 30 3F 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000023F3055CE80, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x0000023F30562E50, 16 bytes long.
 Data: <  U0?           > C0 C2 55 30 3F 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000023F305620E0, 16 bytes long.
 Data: <  U0?           > 98 C2 55 30 3F 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000023F30562450, 16 bytes long.
 Data: <p U0?           > 70 C2 55 30 3F 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000023F305621D0, 16 bytes long.
 Data: <H U0?           > 48 C2 55 30 3F 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000023F30562180, 16 bytes long.
 Data: <  U0?           > 20 C2 55 30 3F 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000023F30562310, 16 bytes long.
 Data: <  U0?           > F8 C1 55 30 3F 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000023F3055CB80, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x0000023F30562040, 16 bytes long.
 Data: <  U0?           > D0 C1 55 30 3F 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000023F3055C1D0, 320 bytes long.
 Data: <@ V0?     U0?   > 40 20 56 30 3F 02 00 00 80 CB 55 30 3F 02 00 00 
{269} normal block at 0x0000023F305629A0, 16 bytes long.
 Data: <@6V0?           > 40 36 56 30 3F 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000023F30562860, 16 bytes long.
 Data: < 6V0?           > 18 36 56 30 3F 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000023F3055C820, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x0000023F305625E0, 16 bytes long.
 Data: < 5V0?           > F0 35 56 30 3F 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000023F3055CC40, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x0000023F30562E00, 16 bytes long.
 Data: <85V0?           > 38 35 56 30 3F 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000023F30562CC0, 16 bytes long.
 Data: < 5V0?           > 10 35 56 30 3F 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000023F30562A90, 16 bytes long.
 Data: < 4V0?           > E8 34 56 30 3F 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000023F30562A40, 16 bytes long.
 Data: < 4V0?           > C0 34 56 30 3F 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000023F30562F90, 16 bytes long.
 Data: < 4V0?           > 98 34 56 30 3F 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000023F30562EF0, 16 bytes long.
 Data: <p4V0?           > 70 34 56 30 3F 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000023F30562090, 16 bytes long.
 Data: <  U0?           > 00 B3 55 30 3F 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000023F3055B300, 40 bytes long.
 Data: <  V0?     U0?   > 90 20 56 30 3F 02 00 00 B0 C4 55 30 3F 02 00 00 
{255} normal block at 0x0000023F30562D60, 16 bytes long.
 Data: <P4V0?           > 50 34 56 30 3F 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000023F305627C0, 16 bytes long.
 Data: <(4V0?           > 28 34 56 30 3F 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000023F3055CF40, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x0000023F30562EA0, 16 bytes long.
 Data: < 4V0?           > 00 34 56 30 3F 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x0000023F30563400, 992 bytes long.
 Data: < .V0?   @ U0?   > A0 2E 56 30 3F 02 00 00 40 CF 55 30 3F 02 00 00 
{87} normal block at 0x0000023F3055CCA0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x0000023F305569F0, 16 bytes long.
 Data: <` U0?           > 60 B0 55 30 3F 02 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x0000023F3055B060, 40 bytes long.
 Data: < iU0?     U0?   > F0 69 55 30 3F 02 00 00 A0 CC 55 30 3F 02 00 00 
{64} normal block at 0x0000023F30556D60, 16 bytes long.
 Data: <  !             > 80 EA 21 E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000023F30557120, 16 bytes long.
 Data: <@ !             > 40 E9 21 E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000023F30556C70, 16 bytes long.
 Data: < W              > F8 57 1E E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000023F305568B0, 16 bytes long.
 Data: < W              > D8 57 1E E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000023F30556770, 16 bytes long.
 Data: <P               > 50 04 1E E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000023F30556590, 16 bytes long.
 Data: <0               > 30 04 1E E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000023F30556CC0, 16 bytes long.
 Data: <                > E0 02 1E E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000023F30556A90, 16 bytes long.
 Data: <                > 10 04 1E E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000023F305562C0, 16 bytes long.
 Data: <p               > 70 04 1E E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000023F30556720, 16 bytes long.
 Data: <                > 18 C0 1C E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>