Task 38612625

Name	TYK2_A04_A14_r0_3-QUICO_ATM_OpenFF_TYK2-4-6-RND3700_0
Workunit	31565211
Created	16 Apr 2026, 9:38:37 UTC
Sent	16 Apr 2026, 9:38:44 UTC
Report deadline	21 Apr 2026, 9:38:44 UTC
Received	17 Apr 2026, 4:47:37 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	649352
Run time	8 hours 16 min 54 sec
CPU time	6 hours 21 min 34 sec
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	24,126.28 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	710.98 MB
Peak swap size	12.90 GB
Peak disk usage	3.06 GB
Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
08:47:24 (20020): wrapper (7.9.26016): starting
08:47:24 (20020): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A14_0.pdb
QB_A04_A14_0.xml
QB_A04_A14.inpcrd
QB_A04_A14_input.yaml
QB_A04_A14.pdb
QB_A04_A14.prmtop
QB_A04_A14_sys.xml
run.bat
run.sh
08:47:26 (20020): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:47:26 (20020): 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\32\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\32\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) : {3835133} normal block at 0x000001660B08D040, 8 bytes long.
 Data: <  V f   > 00 00 56 0B 66 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833956} normal block at 0x000001660B07D670, 1080 bytes long.
 Data: < n              > C4 6E 00 00 CD CD CD CD A8 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001660B0811E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
21:05:00 (29796): wrapper (7.9.26016): starting
21:05:00 (29796): 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\32\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
22:46:16 (29796): C:/Windows/system32/cmd.exe exited; CPU time 6186.812500
22:46:16 (29796): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 100941637 bytes.
Dumping objects ->
{1568} normal block at 0x0000015EA78E3CF0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1557} normal block at 0x0000015EA78E3BA0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1546} normal block at 0x0000015EA78E3B30, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1535} normal block at 0x0000015EA78E3820, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1524} normal block at 0x0000015EA78E3C10, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1493} normal block at 0x0000015EA78CF210, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {1480} normal block at 0x0000015EA78E4460, 8 bytes long.
 Data: <    ^   > 00 00 DD A7 5E 01 00 00 
{304} normal block at 0x0000015EA78E43C0, 8 bytes long.
 Data: < W  ^   > A0 57 8E A7 5E 01 00 00 
{295} normal block at 0x0000015EA78D1FD0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x0000015EA78E4A00, 16 bytes long.
 Data: < V  ^           > A8 56 8E A7 5E 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000015EA78E4F50, 16 bytes long.
 Data: < V  ^           > 80 56 8E A7 5E 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000015EA78E12C0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x0000015EA78E5040, 16 bytes long.
 Data: <XV  ^           > 58 56 8E A7 5E 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000015EA78E4FF0, 16 bytes long.
 Data: <0V  ^           > 30 56 8E A7 5E 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000015EA78E49B0, 16 bytes long.
 Data: < V  ^           > 08 56 8E A7 5E 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000015EA78E45F0, 16 bytes long.
 Data: < U  ^           > E0 55 8E A7 5E 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000015EA78E3AC0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x0000015EA78E4AA0, 16 bytes long.
 Data: <    ^           > 88 ED 8C A7 5E 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000015EA78E0C60, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x0000015EA78E4960, 16 bytes long.
 Data: <`   ^           > 60 ED 8C A7 5E 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000015EA78E4E60, 16 bytes long.
 Data: <8   ^           > 38 ED 8C A7 5E 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000015EA78E5310, 16 bytes long.
 Data: <    ^           > 10 ED 8C A7 5E 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000015EA78E5220, 16 bytes long.
 Data: <    ^           > E8 EC 8C A7 5E 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000015EA78E4E10, 16 bytes long.
 Data: <    ^           > C0 EC 8C A7 5E 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000015EA78E4550, 16 bytes long.
 Data: <    ^           > 98 EC 8C A7 5E 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000015EA78E1560, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x0000015EA78E4730, 16 bytes long.
 Data: <p   ^           > 70 EC 8C A7 5E 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000015EA78CEC70, 320 bytes long.
 Data: <0G  ^   `   ^   > 30 47 8E A7 5E 01 00 00 60 15 8E A7 5E 01 00 00 
{274} normal block at 0x0000015EA78E52C0, 16 bytes long.
 Data: < U  ^           > C0 55 8E A7 5E 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000015EA78E4D70, 16 bytes long.
 Data: < U  ^           > 98 55 8E A7 5E 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000015EA78E08A0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x0000015EA78E4C30, 16 bytes long.
 Data: <pU  ^           > 70 55 8E A7 5E 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000015EA78E0F00, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x0000015EA78E4410, 16 bytes long.
 Data: < T  ^           > B8 54 8E A7 5E 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000015EA78E45A0, 16 bytes long.
 Data: < T  ^           > 90 54 8E A7 5E 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000015EA78E4780, 16 bytes long.
 Data: <hT  ^           > 68 54 8E A7 5E 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000015EA78E4B90, 16 bytes long.
 Data: <@T  ^           > 40 54 8E A7 5E 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000015EA78E44B0, 16 bytes long.
 Data: < T  ^           > 18 54 8E A7 5E 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000015EA78E51D0, 16 bytes long.
 Data: < S  ^           > F0 53 8E A7 5E 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000015EA78E46E0, 16 bytes long.
 Data: <P:  ^           > 50 3A 8E A7 5E 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000015EA78E3A50, 40 bytes long.
 Data: < F  ^       ^   > E0 46 8E A7 5E 01 00 00 10 F2 8C A7 5E 01 00 00 
{260} normal block at 0x0000015EA78E5270, 16 bytes long.
 Data: < S  ^           > D0 53 8E A7 5E 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000015EA78E4500, 16 bytes long.
 Data: < S  ^           > A8 53 8E A7 5E 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000015EA78E0780, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x0000015EA78E4DC0, 16 bytes long.
 Data: < S  ^           > 80 53 8E A7 5E 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000015EA78E5380, 992 bytes long.
 Data: < M  ^       ^   > C0 4D 8E A7 5E 01 00 00 80 07 8E A7 5E 01 00 00 
{92} normal block at 0x0000015EA78E0DE0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x0000015EA78DD770, 16 bytes long.
 Data: <`   ^           > 60 DE 8C A7 5E 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000015EA78CDE60, 40 bytes long.
 Data: <p   ^       ^   > 70 D7 8D A7 5E 01 00 00 E0 0D 8E A7 5E 01 00 00 
{69} normal block at 0x0000015EA78DD270, 16 bytes long.
 Data: <  /|            > 80 EA 2F 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000015EA78DD4F0, 16 bytes long.
 Data: <@ /|            > 40 E9 2F 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000015EA78DD720, 16 bytes long.
 Data: < W,|            > F8 57 2C 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000015EA78DD450, 16 bytes long.
 Data: < W,|            > D8 57 2C 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000015EA78DDC20, 16 bytes long.
 Data: <P ,|            > 50 04 2C 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000015EA78DCFA0, 16 bytes long.
 Data: <0 ,|            > 30 04 2C 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000015EA78DDEA0, 16 bytes long.
 Data: <  ,|            > E0 02 2C 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000015EA78DD9F0, 16 bytes long.
 Data: <  ,|            > 10 04 2C 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000015EA78DD9A0, 16 bytes long.
 Data: <p ,|            > 70 04 2C 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000015EA78DD220, 16 bytes long.
 Data: <  *|            > 18 C0 2A 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>