Task 38611467
| Name | TYK2_A09_A05_r0_2-QUICO_ATM_OpenFF_TYK2-2-6-RND9479_0 |
| Workunit | 31564203 |
| Created | 15 Apr 2026, 19:51:29 UTC |
| Sent | 15 Apr 2026, 19:51:33 UTC |
| Report deadline | 20 Apr 2026, 19:51:33 UTC |
| Received | 16 Apr 2026, 12:56:57 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 429162 |
| Run time | 7 hours 11 min 51 sec |
| CPU time | 6 hours 48 min 58 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 13,282.19 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 616.94 MB |
| Peak swap size | 3.81 GB |
| Peak disk usage | 3.08 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
21:53:13 (19068): wrapper (7.9.26016): starting
21:53:13 (19068): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A09_A05_0.pdb
QB_A09_A05_0.xml
QB_A09_A05.inpcrd
QB_A09_A05_input.yaml
QB_A09_A05.pdb
QB_A09_A05.prmtop
QB_A09_A05_sys.xml
run.bat
run.sh
21:53:15 (19068): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:53:15 (19068): 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 'D:\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 'D:\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) : {3835187} normal block at 0x00000197729F7870, 8 bytes long.
Data: < Jt > 00 00 4A 74 97 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833954} normal block at 0x00000197746A7700, 1080 bytes long.
Data: < & > 98 26 00 00 CD CD CD CD 80 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000019772A028A0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
09:29:33 (1340): wrapper (7.9.26016): starting
09:29:33 (1340): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ya existe el subdirectorio o el archivo D:\ProgramData\BOINC\slots\5\tmp.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
14:56:34 (1340): C:/Windows/system32/cmd.exe exited; CPU time 18597.156250
14:56:34 (1340): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 327646137 bytes.
Dumping objects ->
{1626} normal block at 0x00000175C78BD640, 48 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{1615} normal block at 0x00000175C78BD720, 48 bytes long.
Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{1604} normal block at 0x00000175C78BD4F0, 48 bytes long.
Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61
{1593} normal block at 0x00000175C78BDBF0, 48 bytes long.
Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{1582} normal block at 0x00000175C78BDB10, 48 bytes long.
Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61
{1551} normal block at 0x00000175C78B8BE0, 64 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{1540} normal block at 0x00000175C78B8B40, 85 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) : {1537} normal block at 0x00000175C78C47E0, 8 bytes long.
Data: < u > 00 00 89 C7 75 01 00 00
{912} normal block at 0x00000175C78AB9C0, 85 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{305} normal block at 0x00000175C78C3BB0, 8 bytes long.
Data: < Q u > 10 51 8C C7 75 01 00 00
{296} normal block at 0x00000175C78AAF20, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{295} normal block at 0x00000175C78C4790, 16 bytes long.
Data: < P u > 18 50 8C C7 75 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000175C78C45B0, 16 bytes long.
Data: < O u > F0 4F 8C C7 75 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000175C78BC9C0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{292} normal block at 0x00000175C78C4510, 16 bytes long.
Data: < O u > C8 4F 8C C7 75 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000175C78C3F20, 16 bytes long.
Data: < O u > A0 4F 8C C7 75 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000175C78C3DE0, 16 bytes long.
Data: <xO u > 78 4F 8C C7 75 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000175C78C4740, 16 bytes long.
Data: <PO u > 50 4F 8C C7 75 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000175C78BDAA0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{287} normal block at 0x00000175C78C3D40, 16 bytes long.
Data: <8h u > 38 68 8A C7 75 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000175C78BC8A0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{285} normal block at 0x00000175C78C3AC0, 16 bytes long.
Data: < h u > 10 68 8A C7 75 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000175C78C3ED0, 16 bytes long.
Data: < g u > E8 67 8A C7 75 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000175C78C3CF0, 16 bytes long.
Data: < g u > C0 67 8A C7 75 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000175C78C44C0, 16 bytes long.
Data: < g u > 98 67 8A C7 75 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000175C78C43D0, 16 bytes long.
Data: <pg u > 70 67 8A C7 75 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000175C78C4380, 16 bytes long.
Data: <Hg u > 48 67 8A C7 75 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000175C78BC720, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{277} normal block at 0x00000175C78C42E0, 16 bytes long.
Data: < g u > 20 67 8A C7 75 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000175C78A6720, 320 bytes long.
Data: < B u u > E0 42 8C C7 75 01 00 00 20 C7 8B C7 75 01 00 00
{275} normal block at 0x00000175C78C46F0, 16 bytes long.
Data: <0O u > 30 4F 8C C7 75 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000175C78C3A20, 16 bytes long.
Data: < O u > 08 4F 8C C7 75 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000175C78BD380, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{272} normal block at 0x00000175C78C4290, 16 bytes long.
Data: < N u > E0 4E 8C C7 75 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000175C78BC780, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{270} normal block at 0x00000175C78C4330, 16 bytes long.
Data: <(N u > 28 4E 8C C7 75 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000175C78C4240, 16 bytes long.
Data: < N u > 00 4E 8C C7 75 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000175C78C3A70, 16 bytes long.
Data: < M u > D8 4D 8C C7 75 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000175C78C40B0, 16 bytes long.
Data: < M u > B0 4D 8C C7 75 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000175C78C3980, 16 bytes long.
Data: < M u > 88 4D 8C C7 75 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000175C78C3930, 16 bytes long.
Data: <`M u > 60 4D 8C C7 75 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000175C78C3D90, 16 bytes long.
Data: <P u > 50 D9 8B C7 75 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000175C78BD950, 40 bytes long.
Data: < = u u > 90 3D 8C C7 75 01 00 00 E0 8B 8B C7 75 01 00 00
{261} normal block at 0x00000175C78C41F0, 16 bytes long.
Data: <@M u > 40 4D 8C C7 75 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000175C78C3B60, 16 bytes long.
Data: < M u > 18 4D 8C C7 75 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000175C78BCEA0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{258} normal block at 0x00000175C78C46A0, 16 bytes long.
Data: < L u > F0 4C 8C C7 75 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x00000175C78C4CF0, 992 bytes long.
Data: < F u u > A0 46 8C C7 75 01 00 00 A0 CE 8B C7 75 01 00 00
{93} normal block at 0x00000175C78BC900, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{92} normal block at 0x00000175C78B7620, 16 bytes long.
Data: < u > 00 D8 8B C7 75 01 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x00000175C78BD800, 40 bytes long.
Data: < v u u > 20 76 8B C7 75 01 00 00 00 C9 8B C7 75 01 00 00
{70} normal block at 0x00000175C78B8070, 16 bytes long.
Data: < > 80 EA 93 DC F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000175C78B8250, 16 bytes long.
Data: <@ > 40 E9 93 DC F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000175C78B84D0, 16 bytes long.
Data: < W > F8 57 90 DC F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000175C78B83E0, 16 bytes long.
Data: < W > D8 57 90 DC F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000175C78B8340, 16 bytes long.
Data: <P > 50 04 90 DC F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000175C78B7850, 16 bytes long.
Data: <0 > 30 04 90 DC F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000175C78B78A0, 16 bytes long.
Data: < > E0 02 90 DC F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000175C78B82F0, 16 bytes long.
Data: < > 10 04 90 DC F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000175C78B8390, 16 bytes long.
Data: <p > 70 04 90 DC F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000175C78B7C10, 16 bytes long.
Data: < > 18 C0 8E DC F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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