Task 38621171
| Name | TYK2_A08_A14_r0_3-QUICO_ATM_OpenFF_TYK2-3-6-RND0990_1 |
| Workunit | 31562720 |
| Created | 20 Apr 2026, 2:17:55 UTC |
| Sent | 20 Apr 2026, 2:17:57 UTC |
| Report deadline | 25 Apr 2026, 2:17:57 UTC |
| Received | 21 Apr 2026, 1:28:02 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 627914 |
| Run time | 3 hours 0 min 31 sec |
| CPU time | 3 hours 0 min 31 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 84,059.67 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 671.54 MB |
| Peak swap size | 13.08 GB |
| Peak disk usage | 3.06 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
16:24:43 (47224): wrapper (7.9.26016): starting
16:24:43 (47224): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A14_0.pdb
QB_A08_A14_0.xml
QB_A08_A14.inpcrd
QB_A08_A14_input.yaml
QB_A08_A14.pdb
QB_A08_A14.prmtop
QB_A08_A14_sys.xml
run.bat
run.sh
16:24:44 (47224): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:24:44 (47224): 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\13\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\13\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) : {3835532} normal block at 0x00000237B407DB80, 8 bytes long.
Data: < X 7 > 00 00 58 B4 37 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833968} normal block at 0x00000237B415E410, 1080 bytes long.
Data: < > 14 B4 00 00 CD CD CD CD D4 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x00000237B4071BA0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
18:34:58 (36000): wrapper (7.9.26016): starting
18:34:58 (36000): 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\13\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
21:27:21 (36000): C:/Windows/system32/cmd.exe exited; CPU time 10831.281250
21:27:21 (36000): 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: 237177449 bytes.
Dumping objects ->
{1962} normal block at 0x0000021F12FC4010, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1951} normal block at 0x0000021F12FC45C0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1940} normal block at 0x0000021F12FC4550, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1929} normal block at 0x0000021F12FC41D0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1918} normal block at 0x0000021F12FC44E0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1887} normal block at 0x0000021F12FB0660, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1876} normal block at 0x0000021F12FAB7E0, 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) : {1873} normal block at 0x0000021F12FC6A70, 8 bytes long.
Data: < > 00 00 F9 12 1F 02 00 00
{1068} normal block at 0x0000021F12FB05B0, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{310} normal block at 0x0000021F12FC62A0, 8 bytes long.
Data: <@p > 40 70 FC 12 1F 02 00 00
{301} normal block at 0x0000021F12FB1DE0, 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 0x0000021F12FC61B0, 16 bytes long.
Data: <Ho > 48 6F FC 12 1F 02 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x0000021F12FC6700, 16 bytes long.
Data: < o > 20 6F FC 12 1F 02 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x0000021F12FC05C0, 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 0x0000021F12FC6980, 16 bytes long.
Data: < n > F8 6E FC 12 1F 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000021F12FC6430, 16 bytes long.
Data: < n > D0 6E FC 12 1F 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000021F12FC5F80, 16 bytes long.
Data: < n > A8 6E FC 12 1F 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000021F12FC5E40, 16 bytes long.
Data: < n > 80 6E FC 12 1F 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000021F12FC46A0, 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 0x0000021F12FC5CB0, 16 bytes long.
Data: < > C8 09 FB 12 1F 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000021F12FC0500, 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 0x0000021F12FC6570, 16 bytes long.
Data: < > A0 09 FB 12 1F 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000021F12FC64D0, 16 bytes long.
Data: <x > 78 09 FB 12 1F 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000021F12FC6340, 16 bytes long.
Data: <P > 50 09 FB 12 1F 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000021F12FC5DA0, 16 bytes long.
Data: <( > 28 09 FB 12 1F 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000021F12FC67A0, 16 bytes long.
Data: < > 00 09 FB 12 1F 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000021F12FC6160, 16 bytes long.
Data: < > D8 08 FB 12 1F 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000021F12FBFC60, 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 0x0000021F12FC6610, 16 bytes long.
Data: < > B0 08 FB 12 1F 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000021F12FB08B0, 320 bytes long.
Data: < f ` > 10 66 FC 12 1F 02 00 00 60 FC FB 12 1F 02 00 00
{280} normal block at 0x0000021F12FC60C0, 16 bytes long.
Data: <`n > 60 6E FC 12 1F 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000021F12FC62F0, 16 bytes long.
Data: <8n > 38 6E FC 12 1F 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000021F12FC0560, 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 0x0000021F12FC6520, 16 bytes long.
Data: < n > 10 6E FC 12 1F 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000021F12FBFC00, 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 0x0000021F12FC6930, 16 bytes long.
Data: <Xm > 58 6D FC 12 1F 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000021F12FC6110, 16 bytes long.
Data: <0m > 30 6D FC 12 1F 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000021F12FC5D00, 16 bytes long.
Data: < m > 08 6D FC 12 1F 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000021F12FC5D50, 16 bytes long.
Data: < l > E0 6C FC 12 1F 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000021F12FC63E0, 16 bytes long.
Data: < l > B8 6C FC 12 1F 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000021F12FC6070, 16 bytes long.
Data: < l > 90 6C FC 12 1F 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000021F12FC6250, 16 bytes long.
Data: <`A > 60 41 FC 12 1F 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000021F12FC4160, 40 bytes long.
Data: <Pb ` > 50 62 FC 12 1F 02 00 00 60 06 FB 12 1F 02 00 00
{266} normal block at 0x0000021F12FC5FD0, 16 bytes long.
Data: <pl > 70 6C FC 12 1F 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000021F12FC6200, 16 bytes long.
Data: <Hl > 48 6C FC 12 1F 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000021F12FBF720, 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 0x0000021F12FC65C0, 16 bytes long.
Data: < l > 20 6C FC 12 1F 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000021F12FC6C20, 992 bytes long.
Data: < e > C0 65 FC 12 1F 02 00 00 20 F7 FB 12 1F 02 00 00
{98} normal block at 0x0000021F12FBFAE0, 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 0x0000021F12FBD4C0, 16 bytes long.
Data: <pD > 70 44 FC 12 1F 02 00 00 00 00 00 00 00 00 00 00
{96} normal block at 0x0000021F12FC4470, 40 bytes long.
Data: < > C0 D4 FB 12 1F 02 00 00 E0 FA FB 12 1F 02 00 00
{75} normal block at 0x0000021F12FBDAB0, 16 bytes long.
Data: < Kr > 80 EA 4B 72 F7 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x0000021F12FBDEC0, 16 bytes long.
Data: <@ Kr > 40 E9 4B 72 F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x0000021F12FBDA10, 16 bytes long.
Data: < WHr > F8 57 48 72 F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x0000021F12FBDBF0, 16 bytes long.
Data: < WHr > D8 57 48 72 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000021F12FBDC40, 16 bytes long.
Data: <P Hr > 50 04 48 72 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000021F12FBDBA0, 16 bytes long.
Data: <0 Hr > 30 04 48 72 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000021F12FBD510, 16 bytes long.
Data: < Hr > E0 02 48 72 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000021F12FBD420, 16 bytes long.
Data: < Hr > 10 04 48 72 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000021F12FBDCE0, 16 bytes long.
Data: <p Hr > 70 04 48 72 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000021F12FBD7E0, 16 bytes long.
Data: < Fr > 18 C0 46 72 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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