Task 38613929
| Name | TYK2_A03_A04_r0_2-QUICO_ATM_OpenFF_TYK2-3-6-RND8638_0 |
| Workunit | 31566341 |
| Created | 17 Apr 2026, 4:45:15 UTC |
| Sent | 17 Apr 2026, 4:45:19 UTC |
| Report deadline | 22 Apr 2026, 4:45:19 UTC |
| Received | 18 Apr 2026, 1:10:06 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 651977 |
| Run time | 4 hours 36 min 2 sec |
| CPU time | 4 hours 26 min 26 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 84,050.92 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 710.42 MB |
| Peak swap size | 13.18 GB |
| Peak disk usage | 3.31 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
22:05:04 (5752): wrapper (7.9.26016): starting
22:05:04 (5752): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A04_0.pdb
QB_A03_A04_0.xml
QB_A03_A04.inpcrd
QB_A03_A04_input.yaml
QB_A03_A04.pdb
QB_A03_A04.prmtop
QB_A03_A04_sys.xml
run.bat
run.sh
22:05:06 (5752): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:05:06 (5752): 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:\BOINC\004\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:\BOINC\004\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.
tar: run.log: file changed as we read it
03:09:23 (5752): C:/Windows/system32/cmd.exe exited; CPU time 15986.578125
03:09:23 (5752): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 552355365 bytes.
Dumping objects ->
{3835245} normal block at 0x0000023494F663C0, 48 bytes long.
Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30
{3835234} normal block at 0x0000023496C44530, 32 bytes long.
Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30
{3835223} normal block at 0x0000023496C444D0, 32 bytes long.
Data: <TMP=c:\boinc\004> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 34
{3835212} normal block at 0x0000023496C43690, 32 bytes long.
Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30
{3835201} normal block at 0x0000023496C44C50, 32 bytes long.
Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C
{3835170} normal block at 0x0000023494F66510, 48 bytes long.
Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30
{3835159} normal block at 0x0000023494FADE30, 140 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) : {3835156} normal block at 0x0000023494F5DC20, 8 bytes long.
Data: < ¬–4 > 00 00 AC 96 34 02 00 00
{3834543} normal block at 0x0000023494FAE4B0, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833941} normal block at 0x0000023494F5DAE0, 8 bytes long.
Data: < Õô”4 > 00 D5 F4 94 34 02 00 00
..\zip\boinc_zip.cpp(122) : {302} normal block at 0x0000023494F50A30, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000023494F51A70, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{286} normal block at 0x0000023494F64FF0, 16 bytes long.
Data: < ^ö”4 > 18 5E F6 94 34 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000023494F64E10, 16 bytes long.
Data: <ð]ö”4 > F0 5D F6 94 34 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000023494F61290, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{283} normal block at 0x0000023494F64D20, 16 bytes long.
Data: <È]ö”4 > C8 5D F6 94 34 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000023494F65400, 16 bytes long.
Data: < ]ö”4 > A0 5D F6 94 34 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000023494F65270, 16 bytes long.
Data: <x]ö”4 > 78 5D F6 94 34 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000023494F655E0, 16 bytes long.
Data: <P]ö”4 > 50 5D F6 94 34 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000023494F660B0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{278} normal block at 0x0000023494F64870, 16 bytes long.
Data: <8 õ”4 > 38 05 F5 94 34 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000023494F60810, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{276} normal block at 0x0000023494F64CD0, 16 bytes long.
Data: < õ”4 > 10 05 F5 94 34 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000023494F64E60, 16 bytes long.
Data: <è õ”4 > E8 04 F5 94 34 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000023494F64C30, 16 bytes long.
Data: <À õ”4 > C0 04 F5 94 34 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000023494F64730, 16 bytes long.
Data: < õ”4 > 98 04 F5 94 34 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000023494F64C80, 16 bytes long.
Data: <p õ”4 > 70 04 F5 94 34 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000023494F651D0, 16 bytes long.
Data: <H õ”4 > 48 04 F5 94 34 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000023494F61050, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{268} normal block at 0x0000023494F654F0, 16 bytes long.
Data: < õ”4 > 20 04 F5 94 34 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000023494F50420, 320 bytes long.
Data: <ðTö”4 P ö”4 > F0 54 F6 94 34 02 00 00 50 10 F6 94 34 02 00 00
{266} normal block at 0x0000023494F64A00, 16 bytes long.
Data: <0]ö”4 > 30 5D F6 94 34 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000023494F65130, 16 bytes long.
Data: < ]ö”4 > 08 5D F6 94 34 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000023494F60B10, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{263} normal block at 0x0000023494F650E0, 16 bytes long.
Data: <à\ö”4 > E0 5C F6 94 34 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000023494F607B0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{261} normal block at 0x0000023494F65310, 16 bytes long.
Data: <(\ö”4 > 28 5C F6 94 34 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000023494F649B0, 16 bytes long.
Data: < \ö”4 > 00 5C F6 94 34 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000023494F64960, 16 bytes long.
Data: <Ø[ö”4 > D8 5B F6 94 34 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000023494F65040, 16 bytes long.
Data: <°[ö”4 > B0 5B F6 94 34 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000023494F64BE0, 16 bytes long.
Data: < [ö”4 > 88 5B F6 94 34 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x0000023494F64F00, 16 bytes long.
Data: <`[ö”4 > 60 5B F6 94 34 02 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x0000023494F65180, 16 bytes long.
Data: < âô”4 > 80 E2 F4 94 34 02 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x0000023494F4E280, 40 bytes long.
Data: < Qö”4 eö”4 > 80 51 F6 94 34 02 00 00 10 65 F6 94 34 02 00 00
{252} normal block at 0x0000023494F64EB0, 16 bytes long.
Data: <@[ö”4 > 40 5B F6 94 34 02 00 00 00 00 00 00 00 00 00 00
{251} normal block at 0x0000023494F64820, 16 bytes long.
Data: < [ö”4 > 18 5B F6 94 34 02 00 00 00 00 00 00 00 00 00 00
{250} normal block at 0x0000023494F60570, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{249} normal block at 0x0000023494F64AA0, 16 bytes long.
Data: <ðZö”4 > F0 5A F6 94 34 02 00 00 00 00 00 00 00 00 00 00
{248} normal block at 0x0000023494F65AF0, 992 bytes long.
Data: < Jö”4 p ö”4 > A0 4A F6 94 34 02 00 00 70 05 F6 94 34 02 00 00
{84} normal block at 0x0000023494F60390, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{83} normal block at 0x0000023494F5D130, 16 bytes long.
Data: <0Úô”4 > 30 DA F4 94 34 02 00 00 00 00 00 00 00 00 00 00
{82} normal block at 0x0000023494F4DA30, 40 bytes long.
Data: <0Ñõ”4 ö”4 > 30 D1 F5 94 34 02 00 00 90 03 F6 94 34 02 00 00
{61} normal block at 0x0000023494F5DA40, 16 bytes long.
Data: < ê¤Ñ÷ > 80 EA A4 D1 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000023494F5DBD0, 16 bytes long.
Data: <@é¤Ñ÷ > 40 E9 A4 D1 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000023494F5D4F0, 16 bytes long.
Data: <øW¡Ñ÷ > F8 57 A1 D1 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x0000023494F5CF50, 16 bytes long.
Data: <ØW¡Ñ÷ > D8 57 A1 D1 F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x0000023494F5D2C0, 16 bytes long.
Data: <P ¡Ñ÷ > 50 04 A1 D1 F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x0000023494F5D3B0, 16 bytes long.
Data: <0 ¡Ñ÷ > 30 04 A1 D1 F7 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x0000023494F5D8B0, 16 bytes long.
Data: <à ¡Ñ÷ > E0 02 A1 D1 F7 7F 00 00 00 00 00 00 00 00 00 00
{54} normal block at 0x0000023494F5D4A0, 16 bytes long.
Data: < ¡Ñ÷ > 10 04 A1 D1 F7 7F 00 00 00 00 00 00 00 00 00 00
{53} normal block at 0x0000023494F5D5E0, 16 bytes long.
Data: <p ¡Ñ÷ > 70 04 A1 D1 F7 7F 00 00 00 00 00 00 00 00 00 00
{52} normal block at 0x0000023494F5D310, 16 bytes long.
Data: < ÀŸÑ÷ > 18 C0 9F D1 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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