Task 38618540
| Name | TYK2_A10_A05_r0_4-QUICO_ATM_OpenFF_TYK2-3-6-RND5766_0 |
| Workunit | 31570017 |
| Created | 18 Apr 2026, 13:31:33 UTC |
| Sent | 18 Apr 2026, 13:31:54 UTC |
| Report deadline | 23 Apr 2026, 13:31:54 UTC |
| Received | 18 Apr 2026, 21:12:19 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 593616 |
| Run time | 3 hours 50 min 45 sec |
| CPU time | 3 hours 50 min 45 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 29,505.83 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 682.89 MB |
| Peak swap size | 6.88 GB |
| Peak disk usage | 3.07 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
02:27:06 (8156): wrapper (7.9.26016): starting
02:27:06 (8156): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A05_0.pdb
QB_A10_A05_0.xml
QB_A10_A05.inpcrd
QB_A10_A05_input.yaml
QB_A10_A05.pdb
QB_A10_A05.prmtop
QB_A10_A05_sys.xml
run.bat
run.sh
02:27:07 (8156): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:27:07 (8156): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
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WARNING: The script pyaml.exe is installed in 'D:\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 'D:\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.
tar: run.log: file changed as we read it
06:11:50 (8156): C:/Windows/system32/cmd.exe exited; CPU time 13845.015625
06:11:50 (8156): 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: 205933909 bytes.
Dumping objects ->
{3835325} normal block at 0x0000020BB3920920, 48 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835314} normal block at 0x0000020BB3921330, 48 bytes long.
Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835303} normal block at 0x0000020BB3920BC0, 48 bytes long.
Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835292} normal block at 0x0000020BB3920FB0, 48 bytes long.
Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835281} normal block at 0x0000020BB39208B0, 48 bytes long.
Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61
{3835250} normal block at 0x0000020BB530B320, 64 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {3835237} normal block at 0x0000020BB33FDB00, 8 bytes long.
Data: < :³ > 00 00 3A B3 0B 02 00 00
{3834073} normal block at 0x0000020BB33FDE70, 8 bytes long.
Data: < Ý>³ > 90 DD 3E B3 0B 02 00 00
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x0000020BB33F1460, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x0000020BB33F2510, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{300} normal block at 0x0000020BB34070E0, 16 bytes long.
Data: <¸u@³ > B8 75 40 B3 0B 02 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x0000020BB34067D0, 16 bytes long.
Data: < u@³ > 90 75 40 B3 0B 02 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x0000020BB3400E60, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{297} normal block at 0x0000020BB3407180, 16 bytes long.
Data: <hu@³ > 68 75 40 B3 0B 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000020BB3406F50, 16 bytes long.
Data: <@u@³ > 40 75 40 B3 0B 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000020BB3406EB0, 16 bytes long.
Data: < u@³ > 18 75 40 B3 0B 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000020BB3406D20, 16 bytes long.
Data: < t@³ > F0 74 40 B3 0B 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000020BB3402060, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{292} normal block at 0x0000020BB3406DC0, 16 bytes long.
Data: <( ?³ > 28 0E 3F B3 0B 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000020BB34001A0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{290} normal block at 0x0000020BB3406C30, 16 bytes long.
Data: < ?³ > 00 0E 3F B3 0B 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000020BB3406B90, 16 bytes long.
Data: <Ø ?³ > D8 0D 3F B3 0B 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000020BB3406A00, 16 bytes long.
Data: <° ?³ > B0 0D 3F B3 0B 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000020BB3406C80, 16 bytes long.
Data: < ?³ > 88 0D 3F B3 0B 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000020BB3407090, 16 bytes long.
Data: <` ?³ > 60 0D 3F B3 0B 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000020BB3406320, 16 bytes long.
Data: <8 ?³ > 38 0D 3F B3 0B 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000020BB3400C80, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{282} normal block at 0x0000020BB34064B0, 16 bytes long.
Data: < ?³ > 10 0D 3F B3 0B 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000020BB33F0D10, 320 bytes long.
Data: <°d@³ @³ > B0 64 40 B3 0B 02 00 00 80 0C 40 B3 0B 02 00 00
{280} normal block at 0x0000020BB3406E60, 16 bytes long.
Data: <Ðt@³ > D0 74 40 B3 0B 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000020BB3406AA0, 16 bytes long.
Data: <¨t@³ > A8 74 40 B3 0B 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000020BB3400440, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{277} normal block at 0x0000020BB3406F00, 16 bytes long.
Data: < t@³ > 80 74 40 B3 0B 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000020BB34009E0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{275} normal block at 0x0000020BB3406640, 16 bytes long.
Data: <Ès@³ > C8 73 40 B3 0B 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000020BB3406910, 16 bytes long.
Data: < s@³ > A0 73 40 B3 0B 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000020BB34062D0, 16 bytes long.
Data: <xs@³ > 78 73 40 B3 0B 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000020BB34069B0, 16 bytes long.
Data: <Ps@³ > 50 73 40 B3 0B 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000020BB34068C0, 16 bytes long.
Data: <(s@³ > 28 73 40 B3 0B 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000020BB3406500, 16 bytes long.
Data: < s@³ > 00 73 40 B3 0B 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000020BB34071D0, 16 bytes long.
Data: <°!@³ > B0 21 40 B3 0B 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000020BB34021B0, 40 bytes long.
Data: <Ðq@³ ³0µ > D0 71 40 B3 0B 02 00 00 20 B3 30 B5 0B 02 00 00
{266} normal block at 0x0000020BB3406870, 16 bytes long.
Data: < r@³ > E0 72 40 B3 0B 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000020BB3406960, 16 bytes long.
Data: <¸r@³ > B8 72 40 B3 0B 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000020BB3400C20, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{263} normal block at 0x0000020BB3406FF0, 16 bytes long.
Data: < r@³ > 90 72 40 B3 0B 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000020BB3407290, 992 bytes long.
Data: < o@³ @³ > F0 6F 40 B3 0B 02 00 00 20 0C 40 B3 0B 02 00 00
{98} normal block at 0x0000020BB34008C0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{97} normal block at 0x0000020BB33FDFB0, 16 bytes long.
Data: < #@³ > E0 23 40 B3 0B 02 00 00 00 00 00 00 00 00 00 00
{96} normal block at 0x0000020BB34023E0, 40 bytes long.
Data: <°ß?³ À @³ > B0 DF 3F B3 0B 02 00 00 C0 08 40 B3 0B 02 00 00
{73} normal block at 0x0000020BB33FDCE0, 16 bytes long.
Data: < j > 80 EA EC 6A F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x0000020BB33FDB50, 16 bytes long.
Data: <@ j > 40 E9 EC 6A F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000020BB33FE960, 16 bytes long.
Data: < W j > F8 57 E9 6A F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000020BB33FE320, 16 bytes long.
Data: <ØW j > D8 57 E9 6A F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000020BB33FEA00, 16 bytes long.
Data: <P j > 50 04 E9 6A F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000020BB33FDC40, 16 bytes long.
Data: <0 j > 30 04 E9 6A F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000020BB33FE730, 16 bytes long.
Data: < j > E0 02 E9 6A F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000020BB33FE0F0, 16 bytes long.
Data: < j > 10 04 E9 6A F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000020BB33FDC90, 16 bytes long.
Data: <p j > 70 04 E9 6A F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000020BB33FDAB0, 16 bytes long.
Data: < À j > 18 C0 E7 6A F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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