Task 38613046
| Name | TYK2_A15_A07_r0_3-QUICO_ATM_OpenFF_TYK2-5-6-RND5367_1 |
| Workunit | 31565536 |
| Created | 16 Apr 2026, 15:09:56 UTC |
| Sent | 16 Apr 2026, 15:10:07 UTC |
| Report deadline | 21 Apr 2026, 15:10:07 UTC |
| Received | 17 Apr 2026, 6:03:22 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 559474 |
| Run time | 5 hours 3 min 28 sec |
| CPU time | 4 hours 50 min 48 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 9,146.02 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 610.52 MB |
| Peak swap size | 6.74 GB |
| Peak disk usage | 3.07 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
16:58:27 (16476): wrapper (7.9.26016): starting
16:58:27 (16476): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A15_A07_0.pdb
QB_A15_A07_0.xml
QB_A15_A07.inpcrd
QB_A15_A07_input.yaml
QB_A15_A07.pdb
QB_A15_A07.prmtop
QB_A15_A07_sys.xml
run.bat
run.sh
16:58:28 (16476): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:58:28 (16476): 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 'E:\ProgramData\BOINC\slots\0\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 'E:\ProgramData\BOINC\slots\0\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) : {3835119} normal block at 0x00000239805A7A60, 8 bytes long.
Data: < 9 > 00 00 EB 81 39 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833954} normal block at 0x0000023982107740, 1080 bytes long.
Data: < E > A4 45 00 00 CD CD CD CD EC 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x00000239805B1160, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
20:29:21 (15148): wrapper (7.9.26016): starting
20:29:21 (15148): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file E:\ProgramData\BOINC\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
23:02:15 (15148): C:/Windows/system32/cmd.exe exited; CPU time 8793.515625
23:02:15 (15148): 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: 146023860 bytes.
Dumping objects ->
{1555} normal block at 0x00000230641BB580, 48 bytes long.
Data: <PATH=E:\ProgramD> 50 41 54 48 3D 45 3A 5C 50 72 6F 67 72 61 6D 44
{1544} normal block at 0x00000230641BB350, 48 bytes long.
Data: <HOME=E:\ProgramD> 48 4F 4D 45 3D 45 3A 5C 50 72 6F 67 72 61 6D 44
{1533} normal block at 0x00000230641BB3C0, 48 bytes long.
Data: <TMP=E:\ProgramDa> 54 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 61
{1522} normal block at 0x00000230641BB6D0, 48 bytes long.
Data: <TEMP=E:\ProgramD> 54 45 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 44
{1511} normal block at 0x00000230641BB190, 48 bytes long.
Data: <TMPDIR=E:\Progra> 54 4D 50 44 49 52 3D 45 3A 5C 50 72 6F 67 72 61
{1480} normal block at 0x00000230641AB930, 64 bytes long.
Data: <PATH=E:\ProgramD> 50 41 54 48 3D 45 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {1467} normal block at 0x00000230641C0F00, 8 bytes long.
Data: < e0 > 00 00 AD 65 30 02 00 00
{303} normal block at 0x00000230641C1220, 8 bytes long.
Data: <@6 d0 > 40 36 1C 64 30 02 00 00
{294} normal block at 0x00000230641A5C50, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{293} normal block at 0x00000230641C0FF0, 16 bytes long.
Data: <H5 d0 > 48 35 1C 64 30 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000230641C1B80, 16 bytes long.
Data: < 5 d0 > 20 35 1C 64 30 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000230641BD240, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{290} normal block at 0x00000230641C17C0, 16 bytes long.
Data: < 4 d0 > F8 34 1C 64 30 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000230641C0E10, 16 bytes long.
Data: < 4 d0 > D0 34 1C 64 30 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000230641C1090, 16 bytes long.
Data: < 4 d0 > A8 34 1C 64 30 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000230641C1770, 16 bytes long.
Data: < 4 d0 > 80 34 1C 64 30 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000230641BB510, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{285} normal block at 0x00000230641C1950, 16 bytes long.
Data: < [ d0 > E8 5B 1A 64 30 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000230641BC8E0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{283} normal block at 0x00000230641C0EB0, 16 bytes long.
Data: < [ d0 > C0 5B 1A 64 30 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000230641C1B30, 16 bytes long.
Data: < [ d0 > 98 5B 1A 64 30 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000230641C1AE0, 16 bytes long.
Data: <p[ d0 > 70 5B 1A 64 30 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000230641C0FA0, 16 bytes long.
Data: <H[ d0 > 48 5B 1A 64 30 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000230641C1680, 16 bytes long.
Data: < [ d0 > 20 5B 1A 64 30 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000230641C1630, 16 bytes long.
Data: < Z d0 > F8 5A 1A 64 30 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000230641BD660, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{275} normal block at 0x00000230641C0DC0, 16 bytes long.
Data: < Z d0 > D0 5A 1A 64 30 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000230641A5AD0, 320 bytes long.
Data: < d0 ` d0 > C0 0D 1C 64 30 02 00 00 60 D6 1B 64 30 02 00 00
{273} normal block at 0x00000230641C15E0, 16 bytes long.
Data: <`4 d0 > 60 34 1C 64 30 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000230641C1040, 16 bytes long.
Data: <84 d0 > 38 34 1C 64 30 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000230641BCEE0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{270} normal block at 0x00000230641C1450, 16 bytes long.
Data: < 4 d0 > 10 34 1C 64 30 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000230641BD600, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{268} normal block at 0x00000230641C1900, 16 bytes long.
Data: <X3 d0 > 58 33 1C 64 30 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000230641C1590, 16 bytes long.
Data: <03 d0 > 30 33 1C 64 30 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000230641C1400, 16 bytes long.
Data: < 3 d0 > 08 33 1C 64 30 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000230641C13B0, 16 bytes long.
Data: < 2 d0 > E0 32 1C 64 30 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000230641C0F50, 16 bytes long.
Data: < 2 d0 > B8 32 1C 64 30 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000230641C1310, 16 bytes long.
Data: < 2 d0 > 90 32 1C 64 30 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000230641C1720, 16 bytes long.
Data: < d0 > 20 B8 1B 64 30 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000230641BB820, 40 bytes long.
Data: < d0 0 d0 > 20 17 1C 64 30 02 00 00 30 B9 1A 64 30 02 00 00
{259} normal block at 0x00000230641C12C0, 16 bytes long.
Data: <p2 d0 > 70 32 1C 64 30 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x00000230641C0D70, 16 bytes long.
Data: <H2 d0 > 48 32 1C 64 30 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x00000230641BC820, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{256} normal block at 0x00000230641C1CC0, 16 bytes long.
Data: < 2 d0 > 20 32 1C 64 30 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x00000230641C3220, 992 bytes long.
Data: < d0 d0 > C0 1C 1C 64 30 02 00 00 20 C8 1B 64 30 02 00 00
{91} normal block at 0x00000230641BCA60, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{90} normal block at 0x00000230641B64D0, 16 bytes long.
Data: < d0 > E0 B2 1B 64 30 02 00 00 00 00 00 00 00 00 00 00
{89} normal block at 0x00000230641BB2E0, 40 bytes long.
Data: < d d0 ` d0 > D0 64 1B 64 30 02 00 00 60 CA 1B 64 30 02 00 00
{68} normal block at 0x00000230641B6390, 16 bytes long.
Data: < $ > 80 EA 24 C8 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000230641B6480, 16 bytes long.
Data: <@ $ > 40 E9 24 C8 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000230641B6ED0, 16 bytes long.
Data: < W! > F8 57 21 C8 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000230641B6A70, 16 bytes long.
Data: < W! > D8 57 21 C8 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000230641B6660, 16 bytes long.
Data: <P ! > 50 04 21 C8 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000230641B69D0, 16 bytes long.
Data: <0 ! > 30 04 21 C8 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000230641B71F0, 16 bytes long.
Data: < ! > E0 02 21 C8 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000230641B6DE0, 16 bytes long.
Data: < ! > 10 04 21 C8 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000230641B7150, 16 bytes long.
Data: <p ! > 70 04 21 C8 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x00000230641B7100, 16 bytes long.
Data: < > 18 C0 1F C8 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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