Task 38620793
| Name | TYK2_A12_A05_r0_4-QUICO_ATM_OpenFF_TYK2-5-6-RND5019_0 |
| Workunit | 31571903 |
| Created | 19 Apr 2026, 12:20:42 UTC |
| Sent | 19 Apr 2026, 12:20:44 UTC |
| Report deadline | 24 Apr 2026, 12:20:44 UTC |
| Received | 20 Apr 2026, 10:56:39 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 644191 |
| Run time | 6 hours 26 min 36 sec |
| CPU time | 6 hours 23 min 47 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 5,721.73 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 641.62 MB |
| Peak swap size | 3.69 GB |
| Peak disk usage | 3.08 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
06:30:43 (16224): wrapper (7.9.26016): starting
06:30:43 (16224): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A05_0.pdb
QB_A12_A05_0.xml
QB_A12_A05.inpcrd
QB_A12_A05_input.yaml
QB_A12_A05.pdb
QB_A12_A05.prmtop
QB_A12_A05_sys.xml
run.bat
run.sh
06:30:44 (16224): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:30:44 (16224): 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\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:\ProgramData\BOINC\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
12:56:22 (16224): C:/Windows/system32/cmd.exe exited; CPU time 23027.062500
12:56:22 (16224): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 311923145 bytes.
Dumping objects ->
{3835298} normal block at 0x000001FEA6D55760, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835287} normal block at 0x000001FEA6D55530, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835276} normal block at 0x000001FEA6D553E0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835265} normal block at 0x000001FEA6D55610, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835254} normal block at 0x000001FEA6D55220, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835223} normal block at 0x000001FEA8934C70, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835212} normal block at 0x000001FEA89948E0, 235 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) : {3835209} normal block at 0x000001FEA6D4D620, 8 bytes long.
Data: < §þ > 00 00 11 A7 FE 01 00 00
{3834587} normal block at 0x000001FEA6D550A0, 235 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833959} normal block at 0x000001FEA6D4DE40, 8 bytes long.
Data: < ÛÓ¦þ > 20 DB D3 A6 FE 01 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001FEA6D40DD0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001FEA6D421B0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{295} normal block at 0x000001FEA6D56830, 16 bytes long.
Data: < qÕ¦þ > 18 71 D5 A6 FE 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001FEA6D56150, 16 bytes long.
Data: <ðpÕ¦þ > F0 70 D5 A6 FE 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001FEA6D4FE70, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{292} normal block at 0x000001FEA6D56010, 16 bytes long.
Data: <ÈpÕ¦þ > C8 70 D5 A6 FE 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001FEA6D55E80, 16 bytes long.
Data: < pÕ¦þ > A0 70 D5 A6 FE 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001FEA6D567E0, 16 bytes long.
Data: <xpÕ¦þ > 78 70 D5 A6 FE 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001FEA6D55F70, 16 bytes long.
Data: <PpÕ¦þ > 50 70 D5 A6 FE 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001FEA6D557D0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{287} normal block at 0x000001FEA6D56D80, 16 bytes long.
Data: <x-Ô¦þ > 78 2D D4 A6 FE 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001FEA6D4FF90, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{285} normal block at 0x000001FEA6D56600, 16 bytes long.
Data: <P-Ô¦þ > 50 2D D4 A6 FE 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001FEA6D56D30, 16 bytes long.
Data: <(-Ô¦þ > 28 2D D4 A6 FE 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001FEA6D56CE0, 16 bytes long.
Data: < -Ô¦þ > 00 2D D4 A6 FE 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001FEA6D56A10, 16 bytes long.
Data: <Ø,Ô¦þ > D8 2C D4 A6 FE 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001FEA6D56C40, 16 bytes long.
Data: <°,Ô¦þ > B0 2C D4 A6 FE 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001FEA6D56C90, 16 bytes long.
Data: < ,Ô¦þ > 88 2C D4 A6 FE 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001FEA6D505F0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{277} normal block at 0x000001FEA6D56BF0, 16 bytes long.
Data: <`,Ô¦þ > 60 2C D4 A6 FE 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001FEA6D42C60, 320 bytes long.
Data: <ðkÕ¦þ ð Õ¦þ > F0 6B D5 A6 FE 01 00 00 F0 05 D5 A6 FE 01 00 00
{275} normal block at 0x000001FEA6D562E0, 16 bytes long.
Data: <0pÕ¦þ > 30 70 D5 A6 FE 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001FEA6D55FC0, 16 bytes long.
Data: < pÕ¦þ > 08 70 D5 A6 FE 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001FEA6D50170, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{272} normal block at 0x000001FEA6D56100, 16 bytes long.
Data: <àoÕ¦þ > E0 6F D5 A6 FE 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001FEA6D4FA50, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{270} normal block at 0x000001FEA6D56B00, 16 bytes long.
Data: <(oÕ¦þ > 28 6F D5 A6 FE 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001FEA6D569C0, 16 bytes long.
Data: < oÕ¦þ > 00 6F D5 A6 FE 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001FEA6D55E30, 16 bytes long.
Data: <ØnÕ¦þ > D8 6E D5 A6 FE 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001FEA6D56740, 16 bytes long.
Data: <°nÕ¦þ > B0 6E D5 A6 FE 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001FEA6D561A0, 16 bytes long.
Data: < nÕ¦þ > 88 6E D5 A6 FE 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001FEA6D566F0, 16 bytes long.
Data: <`nÕ¦þ > 60 6E D5 A6 FE 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001FEA6D56790, 16 bytes long.
Data: < RÕ¦þ > 90 52 D5 A6 FE 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001FEA6D55290, 40 bytes long.
Data: < gÕ¦þ pL“¨þ > 90 67 D5 A6 FE 01 00 00 70 4C 93 A8 FE 01 00 00
{261} normal block at 0x000001FEA6D56AB0, 16 bytes long.
Data: <@nÕ¦þ > 40 6E D5 A6 FE 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001FEA6D56970, 16 bytes long.
Data: < nÕ¦þ > 18 6E D5 A6 FE 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001FEA6D4FE10, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{258} normal block at 0x000001FEA6D565B0, 16 bytes long.
Data: <ðmÕ¦þ > F0 6D D5 A6 FE 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001FEA6D56DF0, 992 bytes long.
Data: <°eÕ¦þ þÔ¦þ > B0 65 D5 A6 FE 01 00 00 10 FE D4 A6 FE 01 00 00
{93} normal block at 0x000001FEA6D4F930, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{92} normal block at 0x000001FEA6D4DA30, 16 bytes long.
Data: <@çÓ¦þ > 40 E7 D3 A6 FE 01 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000001FEA6D3E740, 40 bytes long.
Data: <0ÚÔ¦þ 0ùÔ¦þ > 30 DA D4 A6 FE 01 00 00 30 F9 D4 A6 FE 01 00 00
{70} normal block at 0x000001FEA6D4E1B0, 16 bytes long.
Data: < ê©·÷ > 80 EA A9 B7 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001FEA6D4D990, 16 bytes long.
Data: <@é©·÷ > 40 E9 A9 B7 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001FEA6D4E430, 16 bytes long.
Data: <øW¦·÷ > F8 57 A6 B7 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001FEA6D4DC60, 16 bytes long.
Data: <ØW¦·÷ > D8 57 A6 B7 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001FEA6D4DFD0, 16 bytes long.
Data: <P ¦·÷ > 50 04 A6 B7 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001FEA6D4E2A0, 16 bytes long.
Data: <0 ¦·÷ > 30 04 A6 B7 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001FEA6D4D9E0, 16 bytes long.
Data: <à ¦·÷ > E0 02 A6 B7 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001FEA6D4DC10, 16 bytes long.
Data: < ¦·÷ > 10 04 A6 B7 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001FEA6D4D7B0, 16 bytes long.
Data: <p ¦·÷ > 70 04 A6 B7 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001FEA6D4E480, 16 bytes long.
Data: < À¤·÷ > 18 C0 A4 B7 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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