Task 38611611
| Name | TYK2_A08_A03_r0_3-QUICO_ATM_OpenFF_TYK2-2-6-RND9371_1 |
| Workunit | 31564198 |
| Created | 15 Apr 2026, 21:26:58 UTC |
| Sent | 15 Apr 2026, 21:27:16 UTC |
| Report deadline | 20 Apr 2026, 21:27:16 UTC |
| Received | 16 Apr 2026, 3:26:43 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 549134 |
| Run time | 5 hours 53 min 26 sec |
| CPU time | 5 hours 53 min 26 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 53,152.78 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 651.59 MB |
| Peak swap size | 6.94 GB |
| Peak disk usage | 4.12 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
16:29:43 (14388): wrapper (7.9.26016): starting
16:29:43 (14388): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A03_0.pdb
QB_A08_A03_0.xml
QB_A08_A03.inpcrd
QB_A08_A03_input.yaml
QB_A08_A03.pdb
QB_A08_A03.prmtop
QB_A08_A03_sys.xml
run.bat
run.sh
16:29:45 (14388): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:29:45 (14388): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835224} normal block at 0x0000018771F47840, 8 bytes long.
Data: < q > 00 00 ED 71 87 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833954} normal block at 0x0000018771F3A8B0, 1080 bytes long.
Data: < 3 , > 80 33 00 00 CD CD CD CD 2C 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000018771F50DB0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
19:12:23 (23744): wrapper (7.9.26016): starting
19:12:23 (23744): 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
22:24:44 (23744): C:/Windows/system32/cmd.exe exited; CPU time 11819.859375
22:24:44 (23744): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 229055406 bytes.
Dumping objects ->
{1661} normal block at 0x0000027A0C0EEE80, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1650} normal block at 0x0000027A0C0EED30, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1639} normal block at 0x0000027A0C0EE7F0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1628} normal block at 0x0000027A0C0EE9B0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1617} normal block at 0x0000027A0C0EE940, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1586} normal block at 0x0000027A0C0D95F0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1575} normal block at 0x0000027A0C0EE5F0, 102 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) : {1572} normal block at 0x0000027A0C0F36A0, 8 bytes long.
Data: < z > 00 00 0B 0C 7A 02 00 00
{929} normal block at 0x0000027A0C0EE6B0, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{303} normal block at 0x0000027A0C0F3510, 8 bytes long.
Data: <`R z > 60 52 0F 0C 7A 02 00 00
{294} normal block at 0x0000027A0C0DC2C0, 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 0x0000027A0C0F2C50, 16 bytes long.
Data: <hQ z > 68 51 0F 0C 7A 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000027A0C0F2A70, 16 bytes long.
Data: <@Q z > 40 51 0F 0C 7A 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000027A0C0ED340, 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 0x0000027A0C0F2DE0, 16 bytes long.
Data: < Q z > 18 51 0F 0C 7A 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000027A0C0F3600, 16 bytes long.
Data: < P z > F0 50 0F 0C 7A 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000027A0C0F3830, 16 bytes long.
Data: < P z > C8 50 0F 0C 7A 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000027A0C0F3330, 16 bytes long.
Data: < P z > A0 50 0F 0C 7A 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000027A0C0EEA20, 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 0x0000027A0C0F3380, 16 bytes long.
Data: < z > B8 CC 0D 0C 7A 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000027A0C0ED280, 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 0x0000027A0C0F3880, 16 bytes long.
Data: < z > 90 CC 0D 0C 7A 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000027A0C0F2D40, 16 bytes long.
Data: <h z > 68 CC 0D 0C 7A 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000027A0C0F2C00, 16 bytes long.
Data: <@ z > 40 CC 0D 0C 7A 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000027A0C0F37E0, 16 bytes long.
Data: < z > 18 CC 0D 0C 7A 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000027A0C0F3060, 16 bytes long.
Data: < z > F0 CB 0D 0C 7A 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000027A0C0F2BB0, 16 bytes long.
Data: < z > C8 CB 0D 0C 7A 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000027A0C0EC920, 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 0x0000027A0C0F3010, 16 bytes long.
Data: < z > A0 CB 0D 0C 7A 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000027A0C0DCBA0, 320 bytes long.
Data: < 0 z z > 10 30 0F 0C 7A 02 00 00 20 C9 0E 0C 7A 02 00 00
{273} normal block at 0x0000027A0C0F2CF0, 16 bytes long.
Data: < P z > 80 50 0F 0C 7A 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000027A0C0F39C0, 16 bytes long.
Data: <XP z > 58 50 0F 0C 7A 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000027A0C0ED2E0, 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 0x0000027A0C0F2B60, 16 bytes long.
Data: <0P z > 30 50 0F 0C 7A 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000027A0C0ECC80, 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 0x0000027A0C0F38D0, 16 bytes long.
Data: <xO z > 78 4F 0F 0C 7A 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000027A0C0F2CA0, 16 bytes long.
Data: <PO z > 50 4F 0F 0C 7A 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000027A0C0F34C0, 16 bytes long.
Data: <(O z > 28 4F 0F 0C 7A 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000027A0C0F3290, 16 bytes long.
Data: < O z > 00 4F 0F 0C 7A 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000027A0C0F3240, 16 bytes long.
Data: < N z > D8 4E 0F 0C 7A 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000027A0C0F3650, 16 bytes long.
Data: < N z > B0 4E 0F 0C 7A 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000027A0C0F2D90, 16 bytes long.
Data: <P z > 50 EC 0E 0C 7A 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000027A0C0EEC50, 40 bytes long.
Data: < - z z > 90 2D 0F 0C 7A 02 00 00 F0 95 0D 0C 7A 02 00 00
{259} normal block at 0x0000027A0C0F3920, 16 bytes long.
Data: < N z > 90 4E 0F 0C 7A 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000027A0C0F3970, 16 bytes long.
Data: <hN z > 68 4E 0F 0C 7A 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000027A0C0ED460, 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 0x0000027A0C0F2B10, 16 bytes long.
Data: <@N z > 40 4E 0F 0C 7A 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x0000027A0C0F4E40, 992 bytes long.
Data: < + z ` z > 10 2B 0F 0C 7A 02 00 00 60 D4 0E 0C 7A 02 00 00
{91} normal block at 0x0000027A0C0ED160, 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 0x0000027A0C0E81F0, 16 bytes long.
Data: < z > C0 EC 0E 0C 7A 02 00 00 00 00 00 00 00 00 00 00
{89} normal block at 0x0000027A0C0EECC0, 40 bytes long.
Data: < z ` z > F0 81 0E 0C 7A 02 00 00 60 D1 0E 0C 7A 02 00 00
{68} normal block at 0x0000027A0C0E7C50, 16 bytes long.
Data: < ac > 80 EA 61 63 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000027A0C0E8290, 16 bytes long.
Data: <@ ac > 40 E9 61 63 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000027A0C0E7980, 16 bytes long.
Data: < W^c > F8 57 5E 63 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000027A0C0E8740, 16 bytes long.
Data: < W^c > D8 57 5E 63 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000027A0C0E7D90, 16 bytes long.
Data: <P ^c > 50 04 5E 63 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000027A0C0E86F0, 16 bytes long.
Data: <0 ^c > 30 04 5E 63 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000027A0C0E81A0, 16 bytes long.
Data: < ^c > E0 02 5E 63 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000027A0C0E8880, 16 bytes long.
Data: < ^c > 10 04 5E 63 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000027A0C0E8560, 16 bytes long.
Data: <p ^c > 70 04 5E 63 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000027A0C0E8510, 16 bytes long.
Data: < \c > 18 C0 5C 63 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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