Task 38607419

Name	TYK2_A11_A16_r0_3-QUICO_ATM_OpenFF_TYK2-0-6-RND8948_1
Workunit	31559820
Created	14 Apr 2026, 10:26:39 UTC
Sent	14 Apr 2026, 10:26:48 UTC
Report deadline	19 Apr 2026, 10:26:48 UTC
Received	16 Apr 2026, 21:25:41 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	638757
Run time	13 hours 31 min 17 sec
CPU time	13 hours 29 min 40 sec
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	15,121.16 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	695.42 MB
Peak swap size	11.36 GB
Peak disk usage	3.02 GB
Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
02:50:38 (30724): wrapper (7.9.26016): starting
02:50:38 (30724): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A11_A16_0.pdb
QB_A11_A16_0.xml
QB_A11_A16.inpcrd
QB_A11_A16_input.yaml
QB_A11_A16.pdb
QB_A11_A16.prmtop
QB_A11_A16_sys.xml
run.bat
run.sh
02:50:41 (30724): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:50:41 (30724): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835186} normal block at 0x000001E44DA2D6B0, 8 bytes long.
 Data: <   M    > 00 00 FC 4D E4 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833958} normal block at 0x000001E44F7B3820, 1080 bytes long.
 Data: <hC              > 68 43 00 00 CD CD CD CD 94 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001E44DA214B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
13:35:22 (26244): wrapper (7.9.26016): starting
13:35:22 (26244): 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\1\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
17:24:55 (26244): C:/Windows/system32/cmd.exe exited; CPU time 13692.718750
17:24:55 (26244): 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: 264589916 bytes.
Dumping objects ->
{1623} normal block at 0x000001AF6AAA03E0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1612} normal block at 0x000001AF6AAA0610, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1601} normal block at 0x000001AF6AAA0840, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1590} normal block at 0x000001AF6AAA0920, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1579} normal block at 0x000001AF6AAA07D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1548} normal block at 0x000001AF6AA8FD90, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1537} normal block at 0x000001AF6AA8C4E0, 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) : {1534} normal block at 0x000001AF6AAA55C0, 8 bytes long.
 Data: <   j    > 00 00 A4 6A AF 01 00 00 
{912} normal block at 0x000001AF6AA91890, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{307} normal block at 0x000001AF6AAA5570, 8 bytes long.
 Data: <`h j    > 60 68 AA 6A AF 01 00 00 
{298} normal block at 0x000001AF6AA91A20, 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 0x000001AF6AAA6380, 16 bytes long.
 Data: <hg j            > 68 67 AA 6A AF 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001AF6AAA6330, 16 bytes long.
 Data: <@g j            > 40 67 AA 6A AF 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001AF6AAA1910, 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 0x000001AF6AAA61A0, 16 bytes long.
 Data: < g j            > 18 67 AA 6A AF 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001AF6AAA5ED0, 16 bytes long.
 Data: < f j            > F0 66 AA 6A AF 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001AF6AAA5CA0, 16 bytes long.
 Data: < f j            > C8 66 AA 6A AF 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001AF6AAA6100, 16 bytes long.
 Data: < f j            > A0 66 AA 6A AF 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001AF6AAA0370, 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 0x000001AF6AAA57A0, 16 bytes long.
 Data: <h  j            > 68 F9 A8 6A AF 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001AF6AAA18B0, 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 0x000001AF6AAA5610, 16 bytes long.
 Data: <@  j            > 40 F9 A8 6A AF 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001AF6AAA5DE0, 16 bytes long.
 Data: <   j            > 18 F9 A8 6A AF 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001AF6AAA6150, 16 bytes long.
 Data: <   j            > F0 F8 A8 6A AF 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001AF6AAA57F0, 16 bytes long.
 Data: <   j            > C8 F8 A8 6A AF 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001AF6AAA5700, 16 bytes long.
 Data: <   j            > A0 F8 A8 6A AF 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001AF6AAA5480, 16 bytes long.
 Data: <x  j            > 78 F8 A8 6A AF 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001AF6AAA1790, 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 0x000001AF6AAA5750, 16 bytes long.
 Data: <P  j            > 50 F8 A8 6A AF 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001AF6AA8F850, 320 bytes long.
 Data: <PW j       j    > 50 57 AA 6A AF 01 00 00 90 17 AA 6A AF 01 00 00 
{277} normal block at 0x000001AF6AAA5A70, 16 bytes long.
 Data: < f j            > 80 66 AA 6A AF 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001AF6AAA5A20, 16 bytes long.
 Data: <Xf j            > 58 66 AA 6A AF 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001AF6AAA1550, 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 0x000001AF6AAA6060, 16 bytes long.
 Data: <0f j            > 30 66 AA 6A AF 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001AF6AAA0DD0, 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 0x000001AF6AAA5C50, 16 bytes long.
 Data: <xe j            > 78 65 AA 6A AF 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001AF6AAA5FC0, 16 bytes long.
 Data: <Pe j            > 50 65 AA 6A AF 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001AF6AAA60B0, 16 bytes long.
 Data: <(e j            > 28 65 AA 6A AF 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001AF6AAA5B10, 16 bytes long.
 Data: < e j            > 00 65 AA 6A AF 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001AF6AAA59D0, 16 bytes long.
 Data: < d j            > D8 64 AA 6A AF 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001AF6AAA5980, 16 bytes long.
 Data: < d j            > B0 64 AA 6A AF 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001AF6AAA5F70, 16 bytes long.
 Data: <`  j            > 60 07 AA 6A AF 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001AF6AAA0760, 40 bytes long.
 Data: <p_ j       j    > 70 5F AA 6A AF 01 00 00 90 FD A8 6A AF 01 00 00 
{263} normal block at 0x000001AF6AAA5AC0, 16 bytes long.
 Data: < d j            > 90 64 AA 6A AF 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001AF6AAA6290, 16 bytes long.
 Data: <hd j            > 68 64 AA 6A AF 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001AF6AAA0F50, 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 0x000001AF6AAA5520, 16 bytes long.
 Data: <@d j            > 40 64 AA 6A AF 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001AF6AAA6440, 992 bytes long.
 Data: < U j    P  j    > 20 55 AA 6A AF 01 00 00 50 0F AA 6A AF 01 00 00 
{95} normal block at 0x000001AF6AAA1670, 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 0x000001AF6AA9D270, 16 bytes long.
 Data: <   j            > F0 06 AA 6A AF 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001AF6AAA06F0, 40 bytes long.
 Data: <p  j    p  j    > 70 D2 A9 6A AF 01 00 00 70 16 AA 6A AF 01 00 00 
{72} normal block at 0x000001AF6AA9DEA0, 16 bytes long.
 Data: <                > 80 EA AA F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001AF6AA9D2C0, 16 bytes long.
 Data: <@               > 40 E9 AA F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001AF6AA9D950, 16 bytes long.
 Data: < W              > F8 57 A7 F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001AF6AA9DD10, 16 bytes long.
 Data: < W              > D8 57 A7 F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001AF6AA9D810, 16 bytes long.
 Data: <P               > 50 04 A7 F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001AF6AA9D6D0, 16 bytes long.
 Data: <0               > 30 04 A7 F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001AF6AA9D310, 16 bytes long.
 Data: <                > E0 02 A7 F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001AF6AA9DAE0, 16 bytes long.
 Data: <                > 10 04 A7 F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001AF6AA9D680, 16 bytes long.
 Data: <p               > 70 04 A7 F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001AF6AA9D590, 16 bytes long.
 Data: <                > 18 C0 A5 F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>