Task 38611416

Name TYK2_A12_A08_r0_1-QUICO_ATM_OpenFF_TYK2-3-6-RND3941_0
Workunit 31564158
Created 15 Apr 2026, 19:18:31 UTC
Sent 15 Apr 2026, 19:18:39 UTC
Report deadline 20 Apr 2026, 19:18:39 UTC
Received 21 Apr 2026, 19:57:24 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 627928
Run time 5 hours 47 min 45 sec
CPU time 5 hours 47 min 45 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 84,055.13 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 656.00 MB
Peak swap size 13.14 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
21:08:33 (9824): wrapper (7.9.26016): starting
21:08:33 (9824): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A08_0.pdb
QB_A12_A08_0.xml
QB_A12_A08.inpcrd
QB_A12_A08_input.yaml
QB_A12_A08.pdb
QB_A12_A08.prmtop
QB_A12_A08_sys.xml
run.bat
run.sh
21:08:34 (9824): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:08:34 (9824): 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\0\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\0\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.
22:13:03 (1420): wrapper (7.9.26016): starting
22:13:03 (1420): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\0\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1472} normal block at 0x00000165A4ED78B0, 8 bytes long.
 Data: <    e   > 00 00 E9 A4 65 01 00 00 
..\lib\diagnostics_win.cpp(417) : {307} normal block at 0x00000165A4ED5C30, 1080 bytes long.
 Data: <        p       > 18 18 00 00 CD CD CD CD 70 00 00 00 00 00 00 00 
Object dump complete.
07:44:46 (22364): wrapper (7.9.26016): starting
07:44:46 (22364): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\0\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
08:40:59 (9224): wrapper (7.9.26016): starting
08:40:59 (9224): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\0\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
10:22:59 (23280): wrapper (7.9.26016): starting
10:22:59 (23280): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\0\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1472} normal block at 0x0000020668165A80, 8 bytes long.
 Data: <  eh    > 00 00 65 68 06 02 00 00 
..\lib\diagnostics_win.cpp(417) : {307} normal block at 0x0000020668166B90, 1080 bytes long.
 Data: < [              > 20 5B 00 00 CD CD CD CD A8 01 00 00 00 00 00 00 
Object dump complete.
16:42:30 (24564): wrapper (7.9.26016): starting
16:42:30 (24564): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\0\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
21:56:55 (24564): C:/Windows/system32/cmd.exe exited; CPU time 17633.609375
21:56:55 (24564): 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: 306995588 bytes.
Dumping objects ->
{1560} normal block at 0x000002682B3853B0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1549} normal block at 0x000002682B3851F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1538} normal block at 0x000002682B3855E0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1527} normal block at 0x000002682B385500, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1516} normal block at 0x000002682B385260, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1485} normal block at 0x000002682B3707F0, 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) : {1472} normal block at 0x000002682B385C40, 8 bytes long.
 Data: <  4+h   > 00 00 34 2B 68 02 00 00 
{308} normal block at 0x000002682B385E70, 8 bytes long.
 Data: < H8+h   > 80 48 38 2B 68 02 00 00 
{299} normal block at 0x000002682B372160, 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 0x000002682B385880, 16 bytes long.
 Data: < i8+h           > D8 69 38 2B 68 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002682B3857E0, 16 bytes long.
 Data: < i8+h           > B0 69 38 2B 68 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002682B376EF0, 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 0x000002682B3862D0, 16 bytes long.
 Data: < i8+h           > 88 69 38 2B 68 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002682B386640, 16 bytes long.
 Data: <`i8+h           > 60 69 38 2B 68 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002682B385790, 16 bytes long.
 Data: <8i8+h           > 38 69 38 2B 68 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002682B386550, 16 bytes long.
 Data: < i8+h           > 10 69 38 2B 68 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002682B385490, 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 0x000002682B3864B0, 16 bytes long.
 Data: < )7+h           > C8 29 37 2B 68 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002682B377A90, 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 0x000002682B385E20, 16 bytes long.
 Data: < )7+h           > A0 29 37 2B 68 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002682B3860F0, 16 bytes long.
 Data: <x)7+h           > 78 29 37 2B 68 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002682B386460, 16 bytes long.
 Data: <P)7+h           > 50 29 37 2B 68 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002682B385CE0, 16 bytes long.
 Data: <()7+h           > 28 29 37 2B 68 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002682B385F10, 16 bytes long.
 Data: < )7+h           > 00 29 37 2B 68 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002682B385F60, 16 bytes long.
 Data: < (7+h           > D8 28 37 2B 68 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002682B3772B0, 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 0x000002682B385DD0, 16 bytes long.
 Data: < (7+h           > B0 28 37 2B 68 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002682B3728B0, 320 bytes long.
 Data: < ]8+h    r7+h   > D0 5D 38 2B 68 02 00 00 B0 72 37 2B 68 02 00 00 
{278} normal block at 0x000002682B385C90, 16 bytes long.
 Data: < h8+h           > F0 68 38 2B 68 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002682B386280, 16 bytes long.
 Data: < h8+h           > C8 68 38 2B 68 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002682B3779D0, 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 0x000002682B3860A0, 16 bytes long.
 Data: < h8+h           > A0 68 38 2B 68 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002682B3778B0, 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 0x000002682B385A60, 16 bytes long.
 Data: < g8+h           > E8 67 38 2B 68 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002682B386050, 16 bytes long.
 Data: < g8+h           > C0 67 38 2B 68 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002682B385D30, 16 bytes long.
 Data: < g8+h           > 98 67 38 2B 68 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002682B386500, 16 bytes long.
 Data: <pg8+h           > 70 67 38 2B 68 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002682B386410, 16 bytes long.
 Data: <Hg8+h           > 48 67 38 2B 68 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002682B385D80, 16 bytes long.
 Data: < g8+h           > 20 67 38 2B 68 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002682B386320, 16 bytes long.
 Data: <PO8+h           > 50 4F 38 2B 68 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002682B384F50, 40 bytes long.
 Data: < c8+h     7+h   > 20 63 38 2B 68 02 00 00 F0 07 37 2B 68 02 00 00 
{264} normal block at 0x000002682B3858D0, 16 bytes long.
 Data: < g8+h           > 00 67 38 2B 68 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002682B386000, 16 bytes long.
 Data: < f8+h           > D8 66 38 2B 68 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002682B3774F0, 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 0x000002682B3865F0, 16 bytes long.
 Data: < f8+h           > B0 66 38 2B 68 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002682B3866B0, 992 bytes long.
 Data: < e8+h    t7+h   > F0 65 38 2B 68 02 00 00 F0 74 37 2B 68 02 00 00 
{96} normal block at 0x000002682B377370, 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 0x000002682B37EA10, 16 bytes long.
 Data: <@ 6+h           > 40 D7 36 2B 68 02 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x000002682B36D740, 40 bytes long.
 Data: <  7+h   ps7+h   > 10 EA 37 2B 68 02 00 00 70 73 37 2B 68 02 00 00 
{73} normal block at 0x000002682B37F140, 16 bytes long.
 Data: <                > 80 EA CA 13 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002682B37EEC0, 16 bytes long.
 Data: <@               > 40 E9 CA 13 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002682B37EF60, 16 bytes long.
 Data: < W              > F8 57 C7 13 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002682B37F0F0, 16 bytes long.
 Data: < W              > D8 57 C7 13 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002682B37E9C0, 16 bytes long.
 Data: <P               > 50 04 C7 13 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002682B37E6F0, 16 bytes long.
 Data: <0               > 30 04 C7 13 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002682B37ED80, 16 bytes long.
 Data: <                > E0 02 C7 13 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002682B37E970, 16 bytes long.
 Data: <                > 10 04 C7 13 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002682B37E420, 16 bytes long.
 Data: <p               > 70 04 C7 13 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002682B37E3D0, 16 bytes long.
 Data: <                > 18 C0 C5 13 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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