Task 38598552

Name	TYK2_A11_A16_r0_4-QUICO_ATM_GAFF2_NAGL_TYK2-3-5-RND9163_2
Workunit	31553678
Created	8 Apr 2026, 10:19:32 UTC
Sent	8 Apr 2026, 10:19:43 UTC
Report deadline	13 Apr 2026, 10:19:43 UTC
Received	9 Apr 2026, 10:01:20 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	639074
Run time	3 hours 18 min 33 sec
CPU time	3 hours 11 min 50 sec
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	86,022.87 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	690.13 MB
Peak swap size	13.11 GB
Peak disk usage	3.09 GB
Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
20:24:29 (45320): wrapper (7.9.26016): starting
20:24:29 (45320): 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
20:24:31 (45320): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:24:31 (45320): 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\34\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\34\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) : {3835199} normal block at 0x00000150201AEC20, 8 bytes long.
 Data: <  X P   > 00 00 58 20 50 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833964} normal block at 0x00000150201B91A0, 1080 bytes long.
 Data: < u      ,       > C4 75 00 00 CD CD CD CD 2C 03 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x00000150201A6330, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
08:53:24 (6204): wrapper (7.9.26016): starting
08:53:24 (6204): 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\34\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1542} normal block at 0x000001C32CB784F0, 8 bytes long.
 Data: <   ,    > 00 00 B1 2C C3 01 00 00 
..\lib\diagnostics_win.cpp(417) : {307} normal block at 0x000001C32CB79010, 1080 bytes long.
 Data: < ,              > 0C 2C 00 00 CD CD CD CD C4 01 00 00 00 00 00 00 
Object dump complete.
09:50:31 (41748): wrapper (7.9.26016): starting
09:50:31 (41748): 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\34\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1542} normal block at 0x0000017C7DA669D0, 8 bytes long.
 Data: <   }|   > 00 00 F3 7D 7C 01 00 00 
..\lib\diagnostics_win.cpp(417) : {307} normal block at 0x0000017C7DA67400, 1080 bytes long.
 Data: < 7              > C0 37 00 00 CD CD CD CD 8C 01 00 00 00 00 00 00 
Object dump complete.
16:44:00 (36288): wrapper (7.9.26016): starting
16:44:00 (36288): 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\34\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1542} normal block at 0x000001C1D5237390, 8 bytes long.
 Data: <        > 00 00 20 D5 C1 01 00 00 
..\lib\diagnostics_win.cpp(417) : {307} normal block at 0x000001C1D5238310, 1080 bytes long.
 Data: <4               > 34 AC 00 00 CD CD CD CD A8 01 00 00 00 00 00 00 
Object dump complete.
17:00:39 (9108): wrapper (7.9.26016): starting
17:00:39 (9108): 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\34\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1542} normal block at 0x000002721F846250, 8 bytes long.
 Data: <    r   > 00 00 80 1F 72 02 00 00 
..\lib\diagnostics_win.cpp(417) : {307} normal block at 0x000002721F847400, 1080 bytes long.
 Data: <`}              > 60 7D 00 00 CD CD CD CD A8 01 00 00 00 00 00 00 
Object dump complete.
17:30:05 (36300): wrapper (7.9.26016): starting
17:30:05 (36300): 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\34\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1542} normal block at 0x00000204C63365A0, 8 bytes long.
 Data: <  q     > 00 00 71 C6 04 02 00 00 
..\lib\diagnostics_win.cpp(417) : {307} normal block at 0x00000204C6337110, 1080 bytes long.
 Data: <P               > 50 17 00 00 CD CD CD CD 90 01 00 00 00 00 00 00 
Object dump complete.
19:08:52 (10028): wrapper (7.9.26016): starting
19:08:52 (10028): 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\34\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
20:00:29 (10028): C:/Windows/system32/cmd.exe exited; CPU time 3110.343750
20:00:29 (10028): 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: 64255081 bytes.
Dumping objects ->
{1631} normal block at 0x00000299E2E747D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1620} normal block at 0x00000299E2E74760, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1609} normal block at 0x00000299E2E74990, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1598} normal block at 0x00000299E2E746F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1587} normal block at 0x00000299E2E748B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1556} normal block at 0x00000299E2E60C60, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1545} normal block at 0x00000299E2E5C580, 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) : {1542} normal block at 0x00000299E2E76740, 8 bytes long.
 Data: <        > 00 00 E0 E2 99 02 00 00 
{916} normal block at 0x00000299E2E71680, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{308} normal block at 0x00000299E2E76830, 8 bytes long.
 Data: < s      > A0 73 E7 E2 99 02 00 00 
{299} normal block at 0x00000299E2E61F10, 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 0x00000299E2E76010, 16 bytes long.
 Data: < r              > A8 72 E7 E2 99 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000299E2E76B50, 16 bytes long.
 Data: < r              > 80 72 E7 E2 99 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000299E2E70740, 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 0x00000299E2E761F0, 16 bytes long.
 Data: <Xr              > 58 72 E7 E2 99 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000299E2E76510, 16 bytes long.
 Data: <0r              > 30 72 E7 E2 99 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000299E2E76B00, 16 bytes long.
 Data: < r              > 08 72 E7 E2 99 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000299E2E76AB0, 16 bytes long.
 Data: < q              > E0 71 E7 E2 99 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000299E2E743E0, 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 0x00000299E2E75FC0, 16 bytes long.
 Data: <8               > 38 F7 E5 E2 99 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000299E2E6FC60, 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 0x00000299E2E76D80, 16 bytes long.
 Data: <                > 10 F7 E5 E2 99 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000299E2E762E0, 16 bytes long.
 Data: <                > E8 F6 E5 E2 99 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000299E2E76150, 16 bytes long.
 Data: <                > C0 F6 E5 E2 99 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000299E2E76290, 16 bytes long.
 Data: <                > 98 F6 E5 E2 99 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000299E2E76C90, 16 bytes long.
 Data: <p               > 70 F6 E5 E2 99 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000299E2E76A10, 16 bytes long.
 Data: <H               > 48 F6 E5 E2 99 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000299E2E6FFC0, 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 0x00000299E2E761A0, 16 bytes long.
 Data: <                > 20 F6 E5 E2 99 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000299E2E5F620, 320 bytes long.
 Data: < a              > A0 61 E7 E2 99 02 00 00 C0 FF E6 E2 99 02 00 00 
{278} normal block at 0x00000299E2E769C0, 16 bytes long.
 Data: < q              > C0 71 E7 E2 99 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000299E2E76F10, 16 bytes long.
 Data: < q              > 98 71 E7 E2 99 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000299E2E6FC00, 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 0x00000299E2E767E0, 16 bytes long.
 Data: <pq              > 70 71 E7 E2 99 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000299E2E6FA80, 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 0x00000299E2E76970, 16 bytes long.
 Data: < p              > B8 70 E7 E2 99 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000299E2E76CE0, 16 bytes long.
 Data: < p              > 90 70 E7 E2 99 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000299E2E760B0, 16 bytes long.
 Data: <hp              > 68 70 E7 E2 99 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000299E2E76920, 16 bytes long.
 Data: <@p              > 40 70 E7 E2 99 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000299E2E76100, 16 bytes long.
 Data: < p              > 18 70 E7 E2 99 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000299E2E76EC0, 16 bytes long.
 Data: < o              > F0 6F E7 E2 99 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000299E2E768D0, 16 bytes long.
 Data: <PD              > 50 44 E7 E2 99 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000299E2E74450, 40 bytes long.
 Data: < h      `       > D0 68 E7 E2 99 02 00 00 60 0C E6 E2 99 02 00 00 
{264} normal block at 0x00000299E2E76A60, 16 bytes long.
 Data: < o              > D0 6F E7 E2 99 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000299E2E76240, 16 bytes long.
 Data: < o              > A8 6F E7 E2 99 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000299E2E70800, 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 0x00000299E2E76420, 16 bytes long.
 Data: < o              > 80 6F E7 E2 99 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000299E2E76F80, 992 bytes long.
 Data: < d              > 20 64 E7 E2 99 02 00 00 00 08 E7 E2 99 02 00 00 
{96} normal block at 0x00000299E2E6FAE0, 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 0x00000299E2E6D7C0, 16 bytes long.
 Data: <pC              > 70 43 E7 E2 99 02 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x00000299E2E74370, 40 bytes long.
 Data: <                > C0 D7 E6 E2 99 02 00 00 E0 FA E6 E2 99 02 00 00 
{73} normal block at 0x00000299E2E6DE00, 16 bytes long.
 Data: <   [            > 80 EA 1A 5B F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x00000299E2E6E620, 16 bytes long.
 Data: <@  [            > 40 E9 1A 5B F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000299E2E6E3F0, 16 bytes long.
 Data: < W [            > F8 57 17 5B F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000299E2E6DB30, 16 bytes long.
 Data: < W [            > D8 57 17 5B F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000299E2E6E210, 16 bytes long.
 Data: <P  [            > 50 04 17 5B F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000299E2E6E530, 16 bytes long.
 Data: <0  [            > 30 04 17 5B F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000299E2E6E030, 16 bytes long.
 Data: <   [            > E0 02 17 5B F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000299E2E6DB80, 16 bytes long.
 Data: <   [            > 10 04 17 5B F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000299E2E6D950, 16 bytes long.
 Data: <p  [            > 70 04 17 5B F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000299E2E6D8B0, 16 bytes long.
 Data: <   [            > 18 C0 15 5B F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>