Task 38610999
| Name | TYK2_A11_A08_r0_3-QUICO_ATM_OpenFF_TYK2-4-6-RND7909_0 |
| Workunit | 31563802 |
| Created | 15 Apr 2026, 14:57:23 UTC |
| Sent | 15 Apr 2026, 14:57:27 UTC |
| Report deadline | 20 Apr 2026, 14:57:27 UTC |
| Received | 18 Apr 2026, 3:52:48 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 579022 |
| Run time | 1 days 5 hours 45 min 13 sec |
| CPU time | 1 days 5 hours 45 min 13 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 1,394.11 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 674.73 MB |
| Peak swap size | 8.21 GB |
| Peak disk usage | 3.11 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
10:58:37 (644): wrapper (7.9.26016): starting
10:58:37 (644): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A11_A08_0.pdb
QB_A11_A08_0.xml
QB_A11_A08.inpcrd
QB_A11_A08_input.yaml
QB_A11_A08.pdb
QB_A11_A08.prmtop
QB_A11_A08_sys.xml
run.bat
run.sh
10:58:38 (644): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:58:38 (644): 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\5\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\5\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) : {3835403} normal block at 0x0000016A3AA4D0B0, 8 bytes long.
Data: < ;j > 00 00 0B 3B 6A 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833970} normal block at 0x0000016A3AA3DA10, 1080 bytes long.
Data: <D > 44 05 00 00 CD CD CD CD 98 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x0000016A3AA40780, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
19:57:36 (14284): wrapper (7.9.26016): starting
19:57:36 (14284): 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\5\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
23:51:41 (14284): C:/Windows/system32/cmd.exe exited; CPU time 14108.125000
23:51:41 (14284): called boinc_finish(0)
0 bytes in 0 Free Blocks.
656 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: 225767252 bytes.
Dumping objects ->
{1833} normal block at 0x0000023F90AA51F0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1822} normal block at 0x0000023F90AA5110, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1811} normal block at 0x0000023F90AA4CB0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1800} normal block at 0x0000023F90AA4D90, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1789} normal block at 0x0000023F90AA52D0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1758} normal block at 0x0000023F90A8DB50, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1747} normal block at 0x0000023F90A9BA80, 200 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) : {1744} normal block at 0x0000023F90AA7480, 8 bytes long.
Data: < ? > 00 00 0D 91 3F 02 00 00
{1027} normal block at 0x0000023F90A9D1E0, 200 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{312} normal block at 0x0000023F90AA6C10, 8 bytes long.
Data: <`` ? > 60 60 AA 90 3F 02 00 00
{303} normal block at 0x0000023F90A93060, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{302} normal block at 0x0000023F90AA6BC0, 16 bytes long.
Data: < y ? > A8 79 AA 90 3F 02 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x0000023F90AA68A0, 16 bytes long.
Data: < y ? > 80 79 AA 90 3F 02 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x0000023F90AA1200, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{299} normal block at 0x0000023F90AA6FD0, 16 bytes long.
Data: <Xy ? > 58 79 AA 90 3F 02 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x0000023F90AA7340, 16 bytes long.
Data: <0y ? > 30 79 AA 90 3F 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x0000023F90AA6800, 16 bytes long.
Data: < y ? > 08 79 AA 90 3F 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000023F90AA7570, 16 bytes long.
Data: < x ? > E0 78 AA 90 3F 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000023F90AA50A0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{294} normal block at 0x0000023F90AA67B0, 16 bytes long.
Data: <X ? > 58 10 A9 90 3F 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000023F90AA0420, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{292} normal block at 0x0000023F90AA6B20, 16 bytes long.
Data: <0 ? > 30 10 A9 90 3F 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000023F90AA6760, 16 bytes long.
Data: < ? > 08 10 A9 90 3F 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000023F90AA6F80, 16 bytes long.
Data: < ? > E0 0F A9 90 3F 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000023F90AA6990, 16 bytes long.
Data: < ? > B8 0F A9 90 3F 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000023F90AA6F30, 16 bytes long.
Data: < ? > 90 0F A9 90 3F 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000023F90AA72F0, 16 bytes long.
Data: <h ? > 68 0F A9 90 3F 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000023F90AA0780, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{284} normal block at 0x0000023F90AA6B70, 16 bytes long.
Data: <@ ? > 40 0F A9 90 3F 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000023F90A90F40, 320 bytes long.
Data: <pk ? ? > 70 6B AA 90 3F 02 00 00 80 07 AA 90 3F 02 00 00
{282} normal block at 0x0000023F90AA68F0, 16 bytes long.
Data: < x ? > C0 78 AA 90 3F 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000023F90AA6AD0, 16 bytes long.
Data: < x ? > 98 78 AA 90 3F 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000023F90AA0DE0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{279} normal block at 0x0000023F90AA7110, 16 bytes long.
Data: <px ? > 70 78 AA 90 3F 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000023F90AA04E0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{277} normal block at 0x0000023F90AA70C0, 16 bytes long.
Data: < w ? > B8 77 AA 90 3F 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000023F90AA7020, 16 bytes long.
Data: < w ? > 90 77 AA 90 3F 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000023F90AA72A0, 16 bytes long.
Data: <hw ? > 68 77 AA 90 3F 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000023F90AA7070, 16 bytes long.
Data: <@w ? > 40 77 AA 90 3F 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000023F90AA7430, 16 bytes long.
Data: < w ? > 18 77 AA 90 3F 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000023F90AA6850, 16 bytes long.
Data: < v ? > F0 76 AA 90 3F 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000023F90AA6EE0, 16 bytes long.
Data: <0P ? > 30 50 AA 90 3F 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000023F90AA5030, 40 bytes long.
Data: < n ? P ? > E0 6E AA 90 3F 02 00 00 50 DB A8 90 3F 02 00 00
{268} normal block at 0x0000023F90AA7200, 16 bytes long.
Data: < v ? > D0 76 AA 90 3F 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000023F90AA73E0, 16 bytes long.
Data: < v ? > A8 76 AA 90 3F 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000023F90AA1020, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{265} normal block at 0x0000023F90AA6DA0, 16 bytes long.
Data: < v ? > 80 76 AA 90 3F 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000023F90AA7680, 992 bytes long.
Data: < m ? ? > A0 6D AA 90 3F 02 00 00 20 10 AA 90 3F 02 00 00
{100} normal block at 0x0000023F90AA0D80, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{99} normal block at 0x0000023F90A9E890, 16 bytes long.
Data: <@L ? > 40 4C AA 90 3F 02 00 00 00 00 00 00 00 00 00 00
{98} normal block at 0x0000023F90AA4C40, 40 bytes long.
Data: < ? ? > 90 E8 A9 90 3F 02 00 00 80 0D AA 90 3F 02 00 00
{77} normal block at 0x0000023F90A9E3E0, 16 bytes long.
Data: < } > 80 EA 7D C4 F7 7F 00 00 00 00 00 00 00 00 00 00
{76} normal block at 0x0000023F90A9EED0, 16 bytes long.
Data: <@ } > 40 E9 7D C4 F7 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x0000023F90A9E250, 16 bytes long.
Data: < Wz > F8 57 7A C4 F7 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x0000023F90A9E160, 16 bytes long.
Data: < Wz > D8 57 7A C4 F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x0000023F90A9E5C0, 16 bytes long.
Data: <P z > 50 04 7A C4 F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x0000023F90A9EF70, 16 bytes long.
Data: <0 z > 30 04 7A C4 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000023F90A9E390, 16 bytes long.
Data: < z > E0 02 7A C4 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000023F90A9ED90, 16 bytes long.
Data: < z > 10 04 7A C4 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000023F90A9E930, 16 bytes long.
Data: <p z > 70 04 7A C4 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000023F90A9E110, 16 bytes long.
Data: < x > 18 C0 78 C4 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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