Task 38623795
| Name | TYK2_A15_A13_r0_3-QUICO_ATM_OpenFF_TYK2-4-6-RND8485_0 |
| Workunit | 31574349 |
| Created | 21 Apr 2026, 23:34:04 UTC |
| Sent | 21 Apr 2026, 23:34:10 UTC |
| Report deadline | 26 Apr 2026, 23:34:10 UTC |
| Received | 22 Apr 2026, 10:58:13 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 602704 |
| Run time | 11 hours 24 min 3 sec |
| CPU time | 11 hours 25 min |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 2,992.61 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 602.60 MB |
| Peak swap size | 5.17 GB |
| Peak disk usage | 4.19 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
01:35:15 (21128): wrapper (7.9.26016): starting
01:35:15 (21128): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A15_A13_0.pdb
QB_A15_A13_0.xml
QB_A15_A13.inpcrd
QB_A15_A13_input.yaml
QB_A15_A13.pdb
QB_A15_A13.prmtop
QB_A15_A13_sys.xml
run.bat
run.sh
01:35:16 (21128): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:35:16 (21128): 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 'D:\BOINC\slots\1\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:\BOINC\slots\1\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
12:56:58 (21128): C:/Windows/system32/cmd.exe exited; CPU time 41100.562500
12:56:58 (21128): called boinc_finish(0)
0 bytes in 0 Free Blocks.
380 bytes in 8 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 544932863 bytes.
Dumping objects ->
{3835234} normal block at 0x00000164C2A705D0, 48 bytes long.
Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835223} normal block at 0x00000164C46E6F00, 32 bytes long.
Data: <HOME=D:\BOINC\sl> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835212} normal block at 0x00000164C46E6E40, 32 bytes long.
Data: <TMP=D:\BOINC\slo> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 6F
{3835201} normal block at 0x00000164C46E7200, 32 bytes long.
Data: <TEMP=D:\BOINC\sl> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835190} normal block at 0x00000164C46E6C60, 32 bytes long.
Data: <TMPDIR=D:\BOINC\> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5C
{3835159} normal block at 0x00000164C2A70480, 48 bytes long.
Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835148} normal block at 0x00000164C46AEBE0, 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) : {3835145} normal block at 0x00000164C2A6D280, 8 bytes long.
Data: < àÂd > 00 00 E0 C2 64 01 00 00
{3834540} normal block at 0x00000164C46AEB30, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833957} normal block at 0x00000164C2A6D3C0, 8 bytes long.
Data: <À×¥Âd > C0 D7 A5 C2 64 01 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000164C2A61330, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x00000164C2A619D0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{294} normal block at 0x00000164C2A75F70, 16 bytes long.
Data: <hg§Âd > 68 67 A7 C2 64 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000164C2A75F20, 16 bytes long.
Data: <@g§Âd > 40 67 A7 C2 64 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000164C2A71070, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{291} normal block at 0x00000164C2A76240, 16 bytes long.
Data: < g§Âd > 18 67 A7 C2 64 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000164C2A75890, 16 bytes long.
Data: <ðf§Âd > F0 66 A7 C2 64 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000164C2A75E80, 16 bytes long.
Data: <Èf§Âd > C8 66 A7 C2 64 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000164C2A75A20, 16 bytes long.
Data: < f§Âd > A0 66 A7 C2 64 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000164C2A70330, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{286} normal block at 0x00000164C2A75A70, 16 bytes long.
Data: < ó¥Âd > 18 F3 A5 C2 64 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000164C2A716D0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{284} normal block at 0x00000164C2A757A0, 16 bytes long.
Data: <ðò¥Âd > F0 F2 A5 C2 64 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000164C2A76330, 16 bytes long.
Data: <Èò¥Âd > C8 F2 A5 C2 64 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000164C2A75E30, 16 bytes long.
Data: < ò¥Âd > A0 F2 A5 C2 64 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000164C2A75700, 16 bytes long.
Data: <xò¥Âd > 78 F2 A5 C2 64 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000164C2A75ED0, 16 bytes long.
Data: <Pò¥Âd > 50 F2 A5 C2 64 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000164C2A75D90, 16 bytes long.
Data: <(ò¥Âd > 28 F2 A5 C2 64 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000164C2A71A30, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{276} normal block at 0x00000164C2A75DE0, 16 bytes long.
Data: < ò¥Âd > 00 F2 A5 C2 64 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000164C2A5F200, 320 bytes long.
Data: <à]§Âd 0 §Âd > E0 5D A7 C2 64 01 00 00 30 1A A7 C2 64 01 00 00
{274} normal block at 0x00000164C2A761F0, 16 bytes long.
Data: < f§Âd > 80 66 A7 C2 64 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000164C2A759D0, 16 bytes long.
Data: <Xf§Âd > 58 66 A7 C2 64 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000164C2A71190, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{271} normal block at 0x00000164C2A75750, 16 bytes long.
Data: <0f§Âd > 30 66 A7 C2 64 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000164C2A70EF0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{269} normal block at 0x00000164C2A76060, 16 bytes long.
Data: <xe§Âd > 78 65 A7 C2 64 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000164C2A75930, 16 bytes long.
Data: <Pe§Âd > 50 65 A7 C2 64 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000164C2A761A0, 16 bytes long.
Data: <(e§Âd > 28 65 A7 C2 64 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000164C2A75D40, 16 bytes long.
Data: < e§Âd > 00 65 A7 C2 64 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000164C2A757F0, 16 bytes long.
Data: <Ød§Âd > D8 64 A7 C2 64 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000164C2A75CF0, 16 bytes long.
Data: <°d§Âd > B0 64 A7 C2 64 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000164C2A756B0, 16 bytes long.
Data: <@ §Âd > 40 06 A7 C2 64 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000164C2A70640, 40 bytes long.
Data: <°V§Âd §Âd > B0 56 A7 C2 64 01 00 00 80 04 A7 C2 64 01 00 00
{260} normal block at 0x00000164C2A762E0, 16 bytes long.
Data: < d§Âd > 90 64 A7 C2 64 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000164C2A76100, 16 bytes long.
Data: <hd§Âd > 68 64 A7 C2 64 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x00000164C2A70F50, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{257} normal block at 0x00000164C2A76290, 16 bytes long.
Data: <@d§Âd > 40 64 A7 C2 64 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x00000164C2A76440, 992 bytes long.
Data: < b§Âd P §Âd > 90 62 A7 C2 64 01 00 00 50 0F A7 C2 64 01 00 00
{92} normal block at 0x00000164C2A712B0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{91} normal block at 0x00000164C2A6D5F0, 16 bytes long.
Data: <°å¥Âd > B0 E5 A5 C2 64 01 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x00000164C2A5E5B0, 40 bytes long.
Data: <ðÕ¦Âd ° §Âd > F0 D5 A6 C2 64 01 00 00 B0 12 A7 C2 64 01 00 00
{69} normal block at 0x00000164C2A6D960, 16 bytes long.
Data: < ê[š÷ > 80 EA 5B 9A F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000164C2A6DF50, 16 bytes long.
Data: <@é[š÷ > 40 E9 5B 9A F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000164C2A6D4B0, 16 bytes long.
Data: <øWXš÷ > F8 57 58 9A F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000164C2A6DA00, 16 bytes long.
Data: <ØWXš÷ > D8 57 58 9A F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000164C2A6D690, 16 bytes long.
Data: <P Xš÷ > 50 04 58 9A F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000164C2A6D370, 16 bytes long.
Data: <0 Xš÷ > 30 04 58 9A F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000164C2A6DB90, 16 bytes long.
Data: <à Xš÷ > E0 02 58 9A F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000164C2A6DAF0, 16 bytes long.
Data: < Xš÷ > 10 04 58 9A F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000164C2A6E040, 16 bytes long.
Data: <p Xš÷ > 70 04 58 9A F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000164C2A6D190, 16 bytes long.
Data: < ÀVš÷ > 18 C0 56 9A F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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