Task 38608894
| Name | TYK2_A16_A04_r0_5-QUICO_ATM_OpenFF_TYK2-1-6-RND3582_0 |
| Workunit | 31562075 |
| Created | 14 Apr 2026, 19:19:28 UTC |
| Sent | 14 Apr 2026, 19:19:36 UTC |
| Report deadline | 19 Apr 2026, 19:19:36 UTC |
| Received | 14 Apr 2026, 23:55:21 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 580417 |
| Run time | 4 hours 35 min 45 sec |
| CPU time | 4 hours 35 min 46 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 9,069.73 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 698.65 MB |
| Peak swap size | 6.78 GB |
| Peak disk usage | 3.06 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
15:20:55 (33936): wrapper (7.9.26016): starting
15:20:55 (33936): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A04_0.pdb
QB_A16_A04_0.xml
QB_A16_A04.inpcrd
QB_A16_A04_input.yaml
QB_A16_A04.pdb
QB_A16_A04.prmtop
QB_A16_A04_sys.xml
run.bat
run.sh
15:20:56 (33936): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:20:56 (33936): 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
19:54:41 (33936): C:/Windows/system32/cmd.exe exited; CPU time 16546.937500
19:54:41 (33936): 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: 279720403 bytes.
Dumping objects ->
{3835463} normal block at 0x00000217EFB96D40, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835452} normal block at 0x00000217EFB97050, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835441} normal block at 0x00000217EFB96B10, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835430} normal block at 0x00000217EFB970C0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835419} normal block at 0x00000217EFB96CD0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835388} normal block at 0x00000217F17A9930, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835377} normal block at 0x00000217F17BFA80, 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) : {3835374} normal block at 0x00000217EFB8DA70, 8 bytes long.
Data: < ¯ï > 00 00 AF EF 17 02 00 00
{3834652} normal block at 0x00000217F17BF9D0, 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 0x00000217EFB8E060, 8 bytes long.
Data: <ðæ{ñ > F0 E6 7B F1 17 02 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000217EFB81300, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x00000217EFB82540, 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 0x00000217EFB957E0, 16 bytes long.
Data: <Èi¹ï > C8 69 B9 EF 17 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000217EFB95BA0, 16 bytes long.
Data: < i¹ï > A0 69 B9 EF 17 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000217EFB8FAD0, 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 0x00000217EFB95FB0, 16 bytes long.
Data: <xi¹ï > 78 69 B9 EF 17 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000217EFB95790, 16 bytes long.
Data: <Pi¹ï > 50 69 B9 EF 17 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000217EFB961E0, 16 bytes long.
Data: <(i¹ï > 28 69 B9 EF 17 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000217EFB960F0, 16 bytes long.
Data: < i¹ï > 00 69 B9 EF 17 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000217EFB96E20, 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 0x00000217EFB959C0, 16 bytes long.
Data: < ¸ï > 88 0B B8 EF 17 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000217EFB8FE90, 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 0x00000217EFB956A0, 16 bytes long.
Data: <` ¸ï > 60 0B B8 EF 17 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000217EFB960A0, 16 bytes long.
Data: <8 ¸ï > 38 0B B8 EF 17 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000217EFB95510, 16 bytes long.
Data: < ¸ï > 10 0B B8 EF 17 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000217EFB954C0, 16 bytes long.
Data: <è ¸ï > E8 0A B8 EF 17 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000217EFB95E20, 16 bytes long.
Data: <À ¸ï > C0 0A B8 EF 17 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000217EFB95EC0, 16 bytes long.
Data: < ¸ï > 98 0A B8 EF 17 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000217EFB90730, 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 0x00000217EFB95DD0, 16 bytes long.
Data: <p ¸ï > 70 0A B8 EF 17 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000217EFB80A70, 320 bytes long.
Data: <Ð]¹ï 0 ¹ï > D0 5D B9 EF 17 02 00 00 30 07 B9 EF 17 02 00 00
{274} normal block at 0x00000217EFB95970, 16 bytes long.
Data: <àh¹ï > E0 68 B9 EF 17 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000217EFB95C40, 16 bytes long.
Data: <¸h¹ï > B8 68 B9 EF 17 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000217EFB8FCB0, 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 0x00000217EFB95F60, 16 bytes long.
Data: < h¹ï > 90 68 B9 EF 17 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000217EFB90070, 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 0x00000217EFB95880, 16 bytes long.
Data: <Øg¹ï > D8 67 B9 EF 17 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000217EFB96050, 16 bytes long.
Data: <°g¹ï > B0 67 B9 EF 17 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000217EFB95470, 16 bytes long.
Data: < g¹ï > 88 67 B9 EF 17 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000217EFB95BF0, 16 bytes long.
Data: <`g¹ï > 60 67 B9 EF 17 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000217EFB95E70, 16 bytes long.
Data: <8g¹ï > 38 67 B9 EF 17 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000217EFB96000, 16 bytes long.
Data: < g¹ï > 10 67 B9 EF 17 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000217EFB95830, 16 bytes long.
Data: <°Ö·ï > B0 D6 B7 EF 17 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000217EFB7D6B0, 40 bytes long.
Data: <0X¹ï 0 zñ > 30 58 B9 EF 17 02 00 00 30 99 7A F1 17 02 00 00
{260} normal block at 0x00000217EFB95380, 16 bytes long.
Data: <ðf¹ï > F0 66 B9 EF 17 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000217EFB956F0, 16 bytes long.
Data: <Èf¹ï > C8 66 B9 EF 17 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x00000217EFB8FC50, 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 0x00000217EFB95B50, 16 bytes long.
Data: < f¹ï > A0 66 B9 EF 17 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x00000217EFB966A0, 992 bytes long.
Data: <P[¹ï Pü¸ï > 50 5B B9 EF 17 02 00 00 50 FC B8 EF 17 02 00 00
{92} normal block at 0x00000217EFB901F0, 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 0x00000217EFB8E1A0, 16 bytes long.
Data: <ÀÊ·ï > C0 CA B7 EF 17 02 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x00000217EFB7CAC0, 40 bytes long.
Data: < á¸ï ð ¹ï > A0 E1 B8 EF 17 02 00 00 F0 01 B9 EF 17 02 00 00
{69} normal block at 0x00000217EFB8E510, 16 bytes long.
Data: < êÏ`÷ > 80 EA CF 60 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000217EFB8D750, 16 bytes long.
Data: <@éÏ`÷ > 40 E9 CF 60 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000217EFB8E4C0, 16 bytes long.
Data: <øWÌ`÷ > F8 57 CC 60 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000217EFB8DC50, 16 bytes long.
Data: <ØWÌ`÷ > D8 57 CC 60 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000217EFB8D6B0, 16 bytes long.
Data: <P Ì`÷ > 50 04 CC 60 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000217EFB8D700, 16 bytes long.
Data: <0 Ì`÷ > 30 04 CC 60 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000217EFB8DF70, 16 bytes long.
Data: <à Ì`÷ > E0 02 CC 60 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000217EFB8E3D0, 16 bytes long.
Data: < Ì`÷ > 10 04 CC 60 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000217EFB8E380, 16 bytes long.
Data: <p Ì`÷ > 70 04 CC 60 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000217EFB8DF20, 16 bytes long.
Data: < ÀÊ`÷ > 18 C0 CA 60 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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