Task 38614102
| Name | TYK2_A08_A03_r0_4-QUICO_ATM_GAFF2_NAGL_TYK2-4-5-RND9760_0 |
| Workunit | 31566495 |
| Created | 17 Apr 2026, 8:36:26 UTC |
| Sent | 17 Apr 2026, 8:36:29 UTC |
| Report deadline | 22 Apr 2026, 8:36:29 UTC |
| Received | 17 Apr 2026, 21:51:02 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 650421 |
| Run time | 7 hours 17 min 30 sec |
| CPU time | 6 hours 45 min 55 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 12,746.38 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 666.44 MB |
| Peak swap size | 5.31 GB |
| Peak disk usage | 3.07 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
23:33:59 (35076): wrapper (7.9.26016): starting
23:33:59 (35076): 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
23:34:00 (35076): Library/usr/bin/tar.exe exited; CPU time 0.031250
23:34:00 (35076): 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\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 'C:\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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
06:50:33 (35076): C:/Windows/system32/cmd.exe exited; CPU time 24355.578125
06:50:33 (35076): 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: 529280961 bytes.
Dumping objects ->
{3835269} normal block at 0x000001822ABA4B30, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835258} normal block at 0x000001822ABA4AC0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835247} normal block at 0x000001822ABA50E0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835236} normal block at 0x000001822ABA4F20, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835225} normal block at 0x000001822ABA5070, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835194} normal block at 0x000001822CC35680, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {3835181} normal block at 0x000001822AB9D070, 8 bytes long.
Data: < + > 00 00 08 2B 82 01 00 00
{3834033} normal block at 0x000001822AB9DD40, 8 bytes long.
Data: < * > C0 D5 B8 2A 82 01 00 00
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000001822AB90C90, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001822AB91DD0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{290} normal block at 0x000001822ABA6180, 16 bytes long.
Data: < h * > D8 68 BA 2A 82 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001822ABA5960, 16 bytes long.
Data: < h * > B0 68 BA 2A 82 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001822ABA1120, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{287} normal block at 0x000001822ABA6130, 16 bytes long.
Data: < h * > 88 68 BA 2A 82 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001822ABA58C0, 16 bytes long.
Data: <`h * > 60 68 BA 2A 82 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001822ABA6540, 16 bytes long.
Data: <8h * > 38 68 BA 2A 82 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001822ABA6220, 16 bytes long.
Data: < h * > 10 68 BA 2A 82 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001822ABA4BA0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{282} normal block at 0x000001822ABA57D0, 16 bytes long.
Data: <X * > 58 B3 B8 2A 82 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001822ABA1180, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{280} normal block at 0x000001822ABA6310, 16 bytes long.
Data: <0 * > 30 B3 B8 2A 82 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001822ABA5820, 16 bytes long.
Data: < * > 08 B3 B8 2A 82 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001822ABA5FA0, 16 bytes long.
Data: < * > E0 B2 B8 2A 82 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001822ABA5EB0, 16 bytes long.
Data: < * > B8 B2 B8 2A 82 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001822ABA5E60, 16 bytes long.
Data: < * > 90 B2 B8 2A 82 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001822ABA5D70, 16 bytes long.
Data: <h * > 68 B2 B8 2A 82 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001822ABA09A0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{272} normal block at 0x000001822ABA5AA0, 16 bytes long.
Data: <@ * > 40 B2 B8 2A 82 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001822AB8B240, 320 bytes long.
Data: < Z * * > A0 5A BA 2A 82 01 00 00 A0 09 BA 2A 82 01 00 00
{270} normal block at 0x000001822ABA5F00, 16 bytes long.
Data: < g * > F0 67 BA 2A 82 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001822ABA5D20, 16 bytes long.
Data: < g * > C8 67 BA 2A 82 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001822ABA1420, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{267} normal block at 0x000001822ABA5B40, 16 bytes long.
Data: < g * > A0 67 BA 2A 82 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001822ABA10C0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{265} normal block at 0x000001822ABA62C0, 16 bytes long.
Data: < f * > E8 66 BA 2A 82 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001822ABA64F0, 16 bytes long.
Data: < f * > C0 66 BA 2A 82 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001822ABA60E0, 16 bytes long.
Data: < f * > 98 66 BA 2A 82 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001822ABA5CD0, 16 bytes long.
Data: <pf * > 70 66 BA 2A 82 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001822ABA5BE0, 16 bytes long.
Data: <Hf * > 48 66 BA 2A 82 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001822ABA6040, 16 bytes long.
Data: < f * > 20 66 BA 2A 82 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001822ABA5870, 16 bytes long.
Data: < I * > E0 49 BA 2A 82 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001822ABA49E0, 40 bytes long.
Data: <pX * V , > 70 58 BA 2A 82 01 00 00 80 56 C3 2C 82 01 00 00
{256} normal block at 0x000001822ABA5C30, 16 bytes long.
Data: < f * > 00 66 BA 2A 82 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001822ABA6270, 16 bytes long.
Data: < e * > D8 65 BA 2A 82 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000001822ABA06A0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{253} normal block at 0x000001822ABA5FF0, 16 bytes long.
Data: < e * > B0 65 BA 2A 82 01 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x000001822ABA65B0, 992 bytes long.
Data: < _ * * > F0 5F BA 2A 82 01 00 00 A0 06 BA 2A 82 01 00 00
{88} normal block at 0x000001822ABA0DC0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{87} normal block at 0x000001822AB9D7F0, 16 bytes long.
Data: < * > 90 EC B8 2A 82 01 00 00 00 00 00 00 00 00 00 00
{86} normal block at 0x000001822AB8EC90, 40 bytes long.
Data: < * * > F0 D7 B9 2A 82 01 00 00 C0 0D BA 2A 82 01 00 00
{63} normal block at 0x000001822AB9DA70, 16 bytes long.
Data: < > 80 EA ED 1A F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001822AB9D390, 16 bytes long.
Data: <@ > 40 E9 ED 1A F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001822AB9DE30, 16 bytes long.
Data: < W > F8 57 EA 1A F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001822AB9D2A0, 16 bytes long.
Data: < W > D8 57 EA 1A F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001822AB9D1B0, 16 bytes long.
Data: <P > 50 04 EA 1A F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001822AB9D610, 16 bytes long.
Data: <0 > 30 04 EA 1A F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001822AB9D250, 16 bytes long.
Data: < > E0 02 EA 1A F6 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000001822AB9D480, 16 bytes long.
Data: < > 10 04 EA 1A F6 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x000001822AB9D020, 16 bytes long.
Data: <p > 70 04 EA 1A F6 7F 00 00 00 00 00 00 00 00 00 00
{54} normal block at 0x000001822AB9DD90, 16 bytes long.
Data: < > 18 C0 E8 1A F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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