Task 38606050
| Name | TYK2_A15_A13_r0_3-QUICO_ATM_OpenFF_TYK2-0-6-RND8485_0 |
| Workunit | 31559862 |
| Created | 14 Apr 2026, 7:40:27 UTC |
| Sent | 14 Apr 2026, 7:41:02 UTC |
| Report deadline | 19 Apr 2026, 7:41:02 UTC |
| Received | 19 Apr 2026, 5:09:21 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 647743 |
| Run time | 2 days 0 hours 34 min 11 sec |
| CPU time | 1 days 22 hours 20 min 38 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 5,310.78 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 641.81 MB |
| Peak swap size | 6.73 GB |
| Peak disk usage | 3.13 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
18:12:02 (5028): wrapper (7.9.26016): starting
18:12:02 (5028): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A15_A13_0.pdb
QB_A15_A13_0.xml
QB_A15_A13.inpcrd
QB_A15_A13_input.yaml
QB_A15_A13.pdb
QB_A15_A13.prmtop
QB_A15_A13_sys.xml
run.bat
run.sh
18:12:06 (5028): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:12:06 (5028): 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\2\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\2\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.
09:01:09 (19084): wrapper (7.9.26016): starting
09:01:09 (19084): 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\2\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1740} normal block at 0x0000014CC00C5DB0, 8 bytes long.
Data: < b L > 00 00 62 C0 4C 01 00 00
..\lib\diagnostics_win.cpp(417) : {301} normal block at 0x0000014CC00C6920, 1080 bytes long.
Data: <,J > 2C 4A 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
18:33:12 (15200): wrapper (7.9.26016): starting
18:33:12 (15200): 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\2\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1740} normal block at 0x0000021CE55C58B0, 8 bytes long.
Data: < > 00 00 A9 E5 1C 02 00 00
..\lib\diagnostics_win.cpp(417) : {301} normal block at 0x0000021CE55C6920, 1080 bytes long.
Data: < > D0 1B 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
11:28:25 (1176): wrapper (7.9.26016): starting
11:28:25 (1176): 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\2\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1740} normal block at 0x000001FCCC6B5D60, 8 bytes long.
Data: < > 00 00 A1 CC FC 01 00 00
..\lib\diagnostics_win.cpp(417) : {301} normal block at 0x000001FCCC6B6920, 1080 bytes long.
Data: < > 00 0A 00 00 CD CD CD CD BC 01 00 00 00 00 00 00
Object dump complete.
18:15:11 (15952): wrapper (7.9.26016): starting
18:15:11 (15952): 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\2\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1740} normal block at 0x00000268D6185C30, 8 bytes long.
Data: < T h > 00 00 54 D6 68 02 00 00
..\lib\diagnostics_win.cpp(417) : {301} normal block at 0x00000268D61864D0, 1080 bytes long.
Data: < & > E0 26 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
14:52:57 (4876): wrapper (7.9.26016): starting
14:52:57 (4876): 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\2\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
15:08:29 (4876): C:/Windows/system32/cmd.exe exited; CPU time 472.187500
15:08:29 (4876): 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: 9573428 bytes.
Dumping objects ->
{1828} normal block at 0x00000279733E4AF0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1817} normal block at 0x00000279733E49A0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1806} normal block at 0x00000279733E4FC0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1795} normal block at 0x00000279733E4F50, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1784} normal block at 0x00000279733E4EE0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1753} normal block at 0x00000279733CF160, 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) : {1740} normal block at 0x00000279733E5BD0, 8 bytes long.
Data: < zsy > 00 00 7A 73 79 02 00 00
{302} normal block at 0x00000279733E5DB0, 8 bytes long.
Data: < i>sy > 20 69 3E 73 79 02 00 00
{293} normal block at 0x00000279733D1AA0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{292} normal block at 0x00000279733E5D60, 16 bytes long.
Data: <(h>sy > 28 68 3E 73 79 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000279733E5FE0, 16 bytes long.
Data: < h>sy > 00 68 3E 73 79 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000279733E07D0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{289} normal block at 0x00000279733E5680, 16 bytes long.
Data: < g>sy > D8 67 3E 73 79 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000279733E5B30, 16 bytes long.
Data: < g>sy > B0 67 3E 73 79 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000279733E5EF0, 16 bytes long.
Data: < g>sy > 88 67 3E 73 79 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000279733E5D10, 16 bytes long.
Data: <`g>sy > 60 67 3E 73 79 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000279733E4A80, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{284} normal block at 0x00000279733E5860, 16 bytes long.
Data: < =sy > F8 05 3D 73 79 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000279733E08F0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{282} normal block at 0x00000279733E5EA0, 16 bytes long.
Data: < =sy > D0 05 3D 73 79 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000279733E6260, 16 bytes long.
Data: < =sy > A8 05 3D 73 79 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000279733E6350, 16 bytes long.
Data: < =sy > 80 05 3D 73 79 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000279733E5720, 16 bytes long.
Data: <X =sy > 58 05 3D 73 79 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000279733E61C0, 16 bytes long.
Data: <0 =sy > 30 05 3D 73 79 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000279733E6120, 16 bytes long.
Data: < =sy > 08 05 3D 73 79 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000279733E0890, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{274} normal block at 0x00000279733E6300, 16 bytes long.
Data: < =sy > E0 04 3D 73 79 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000279733D04E0, 320 bytes long.
Data: < c>sy >sy > 00 63 3E 73 79 02 00 00 90 08 3E 73 79 02 00 00
{272} normal block at 0x00000279733E5AE0, 16 bytes long.
Data: <@g>sy > 40 67 3E 73 79 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000279733E5A40, 16 bytes long.
Data: < g>sy > 18 67 3E 73 79 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000279733E0650, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{269} normal block at 0x00000279733E6080, 16 bytes long.
Data: < f>sy > F0 66 3E 73 79 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000279733E0B30, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{267} normal block at 0x00000279733E6490, 16 bytes long.
Data: <8f>sy > 38 66 3E 73 79 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000279733E5CC0, 16 bytes long.
Data: < f>sy > 10 66 3E 73 79 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000279733E59F0, 16 bytes long.
Data: < e>sy > E8 65 3E 73 79 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000279733E5B80, 16 bytes long.
Data: < e>sy > C0 65 3E 73 79 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000279733E62B0, 16 bytes long.
Data: < e>sy > 98 65 3E 73 79 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000279733E57C0, 16 bytes long.
Data: <pe>sy > 70 65 3E 73 79 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000279733E5540, 16 bytes long.
Data: < N>sy > 00 4E 3E 73 79 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000279733E4E00, 40 bytes long.
Data: <@U>sy ` <sy > 40 55 3E 73 79 02 00 00 60 F1 3C 73 79 02 00 00
{258} normal block at 0x00000279733E6440, 16 bytes long.
Data: <Pe>sy > 50 65 3E 73 79 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x00000279733E5F90, 16 bytes long.
Data: <(e>sy > 28 65 3E 73 79 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x00000279733E1370, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{255} normal block at 0x00000279733E5C70, 16 bytes long.
Data: < e>sy > 00 65 3E 73 79 02 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x00000279733E6500, 992 bytes long.
Data: <p\>sy p >sy > 70 5C 3E 73 79 02 00 00 70 13 3E 73 79 02 00 00
{90} normal block at 0x00000279733E05F0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{89} normal block at 0x00000279733DD550, 16 bytes long.
Data: <0 <sy > 30 C5 3C 73 79 02 00 00 00 00 00 00 00 00 00 00
{88} normal block at 0x00000279733CC530, 40 bytes long.
Data: <P =sy >sy > 50 D5 3D 73 79 02 00 00 F0 05 3E 73 79 02 00 00
{67} normal block at 0x00000279733DD640, 16 bytes long.
Data: < > 80 EA D4 C2 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000279733DD4B0, 16 bytes long.
Data: <@ > 40 E9 D4 C2 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000279733DCF10, 16 bytes long.
Data: < W > F8 57 D1 C2 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000279733DDE10, 16 bytes long.
Data: < W > D8 57 D1 C2 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000279733DDDC0, 16 bytes long.
Data: <P > 50 04 D1 C2 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000279733DD460, 16 bytes long.
Data: <0 > 30 04 D1 C2 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000279733DD870, 16 bytes long.
Data: < > E0 02 D1 C2 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000279733DDC80, 16 bytes long.
Data: < > 10 04 D1 C2 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x00000279733DDA50, 16 bytes long.
Data: <p > 70 04 D1 C2 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x00000279733DDC30, 16 bytes long.
Data: < > 18 C0 CF C2 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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