Task 38611329
| Name | TYK2_A12_A05_r0_2-QUICO_ATM_OpenFF_TYK2-1-6-RND3919_2 |
| Workunit | 31561227 |
| Created | 15 Apr 2026, 18:31:50 UTC |
| Sent | 15 Apr 2026, 18:32:05 UTC |
| Report deadline | 20 Apr 2026, 18:32:05 UTC |
| Received | 16 Apr 2026, 19:53:44 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 629300 |
| Run time | 4 hours 2 min 4 sec |
| CPU time | 4 hours 0 min 49 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 29,156.43 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 1.02 GB |
| Peak swap size | 12.96 GB |
| Peak disk usage | 3.08 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
15:54:59 (13072): wrapper (7.9.26016): starting
15:54:59 (13072): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A05_0.pdb
QB_A12_A05_0.xml
QB_A12_A05.inpcrd
QB_A12_A05_input.yaml
QB_A12_A05.pdb
QB_A12_A05.prmtop
QB_A12_A05_sys.xml
run.bat
run.sh
15:55:00 (13072): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:55:00 (13072): 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\6\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\6\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.
19:22:17 (25324): wrapper (7.9.26016): starting
19:22:17 (25324): 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\6\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
19:31:25 (26064): wrapper (7.9.26016): starting
19:31:25 (26064): 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\6\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
07:52:58 (21376): wrapper (7.9.26016): starting
07:52:58 (21376): 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\6\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
09:52:16 (21376): C:/Windows/system32/cmd.exe exited; CPU time 7130.437500
09:52:16 (21376): 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: 140185794 bytes.
Dumping objects ->
{1773} normal block at 0x000001CA951B4CB0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1762} normal block at 0x000001CA951B4C40, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1751} normal block at 0x000001CA951B4F50, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1740} normal block at 0x000001CA951B5110, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1729} normal block at 0x000001CA951B4AF0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1698} normal block at 0x000001CA951A07F0, 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) : {1685} normal block at 0x000001CA951B5AF0, 8 bytes long.
Data: < Z > 00 00 5A 95 CA 01 00 00
{308} normal block at 0x000001CA951B56E0, 8 bytes long.
Data: <pj > 70 6A 1B 95 CA 01 00 00
{299} normal block at 0x000001CA951A2890, 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 0x000001CA951B6220, 16 bytes long.
Data: <xi > 78 69 1B 95 CA 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001CA951B5B40, 16 bytes long.
Data: <Pi > 50 69 1B 95 CA 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001CA951AFAC0, 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 0x000001CA951B5A00, 16 bytes long.
Data: <(i > 28 69 1B 95 CA 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001CA951B5A50, 16 bytes long.
Data: < i > 00 69 1B 95 CA 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001CA951B5870, 16 bytes long.
Data: < h > D8 68 1B 95 CA 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001CA951B5D70, 16 bytes long.
Data: < h > B0 68 1B 95 CA 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001CA951B4E70, 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 0x000001CA951B5820, 16 bytes long.
Data: < > E8 FA 19 95 CA 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001CA951AFA00, 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 0x000001CA951B5AA0, 16 bytes long.
Data: < > C0 FA 19 95 CA 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001CA951B58C0, 16 bytes long.
Data: < > 98 FA 19 95 CA 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001CA951B6590, 16 bytes long.
Data: <p > 70 FA 19 95 CA 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001CA951B57D0, 16 bytes long.
Data: <H > 48 FA 19 95 CA 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001CA951B6540, 16 bytes long.
Data: < > 20 FA 19 95 CA 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001CA951B65E0, 16 bytes long.
Data: < > F8 F9 19 95 CA 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001CA951B0480, 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 0x000001CA951B59B0, 16 bytes long.
Data: < > D0 F9 19 95 CA 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001CA9519F9D0, 320 bytes long.
Data: < Y > B0 59 1B 95 CA 01 00 00 80 04 1B 95 CA 01 00 00
{278} normal block at 0x000001CA951B5960, 16 bytes long.
Data: < h > 90 68 1B 95 CA 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001CA951B62C0, 16 bytes long.
Data: <hh > 68 68 1B 95 CA 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001CA951B0360, 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 0x000001CA951B64F0, 16 bytes long.
Data: <@h > 40 68 1B 95 CA 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001CA951B0000, 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 0x000001CA951B6450, 16 bytes long.
Data: < g > 88 67 1B 95 CA 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001CA951B5FA0, 16 bytes long.
Data: <`g > 60 67 1B 95 CA 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001CA951B5C80, 16 bytes long.
Data: <8g > 38 67 1B 95 CA 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001CA951B5910, 16 bytes long.
Data: < g > 10 67 1B 95 CA 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001CA951B5CD0, 16 bytes long.
Data: < f > E8 66 1B 95 CA 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001CA951B5730, 16 bytes long.
Data: < f > C0 66 1B 95 CA 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001CA951B5D20, 16 bytes long.
Data: < N > E0 4E 1B 95 CA 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001CA951B4EE0, 40 bytes long.
Data: < ] > 20 5D 1B 95 CA 01 00 00 F0 07 1A 95 CA 01 00 00
{264} normal block at 0x000001CA951B5B90, 16 bytes long.
Data: < f > A0 66 1B 95 CA 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001CA951B6180, 16 bytes long.
Data: <xf > 78 66 1B 95 CA 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001CA951B01E0, 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 0x000001CA951B5690, 16 bytes long.
Data: <Pf > 50 66 1B 95 CA 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001CA951B6650, 992 bytes long.
Data: < V > 90 56 1B 95 CA 01 00 00 E0 01 1B 95 CA 01 00 00
{96} normal block at 0x000001CA951AF9A0, 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 0x000001CA951AD9A0, 16 bytes long.
Data: < > 80 07 1A 95 CA 01 00 00 00 00 00 00 00 00 00 00
{94} normal block at 0x000001CA951A0780, 40 bytes long.
Data: < > A0 D9 1A 95 CA 01 00 00 A0 F9 1A 95 CA 01 00 00
{73} normal block at 0x000001CA951AE1C0, 16 bytes long.
Data: < > 80 EA D4 0A F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001CA951AE030, 16 bytes long.
Data: <@ > 40 E9 D4 0A F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001CA951AD5E0, 16 bytes long.
Data: < W > F8 57 D1 0A F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001CA951ADF40, 16 bytes long.
Data: < W > D8 57 D1 0A F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001CA951AE2B0, 16 bytes long.
Data: <P > 50 04 D1 0A F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001CA951AE170, 16 bytes long.
Data: <0 > 30 04 D1 0A F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001CA951ADEA0, 16 bytes long.
Data: < > E0 02 D1 0A F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001CA951AD7C0, 16 bytes long.
Data: < > 10 04 D1 0A F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001CA951AE0D0, 16 bytes long.
Data: <p > 70 04 D1 0A F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001CA951AE080, 16 bytes long.
Data: < > 18 C0 CF 0A F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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