Task 38621189
| Name | TYK2_A11_A08_r0_1-QUICO_ATM_OpenFF_TYK2-2-6-RND6218_1 |
| Workunit | 31562950 |
| Created | 20 Apr 2026, 5:07:00 UTC |
| Sent | 20 Apr 2026, 5:07:06 UTC |
| Report deadline | 25 Apr 2026, 5:07:06 UTC |
| Received | 21 Apr 2026, 6:50:10 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 624457 |
| Run time | 1 days 1 hours 42 min 21 sec |
| CPU time | 1 days 1 hours 39 min 51 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 1,100.27 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 642.36 MB |
| Peak swap size | 3.66 GB |
| Peak disk usage | 3.07 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
07:08:35 (10820): wrapper (7.9.26016): starting
07:08:35 (10820): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A11_A08_0.pdb
QB_A11_A08_0.xml
QB_A11_A08.inpcrd
QB_A11_A08_input.yaml
QB_A11_A08.pdb
QB_A11_A08.prmtop
QB_A11_A08_sys.xml
run.bat
run.sh
07:08:37 (10820): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:08:37 (10820): 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
08:49:37 (10820): C:/Windows/system32/cmd.exe exited; CPU time 92391.750000
08:49:37 (10820): called boinc_finish(0)
0 bytes in 0 Free Blocks.
428 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: 1286617878 bytes.
Dumping objects ->
{3835232} normal block at 0x000001EAA628B190, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835221} normal block at 0x000001EAA628B350, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835210} normal block at 0x000001EAA628B510, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835199} normal block at 0x000001EAA628AA20, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835188} normal block at 0x000001EAA6265150, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835157} normal block at 0x000001EAA7ED4AB0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835146} normal block at 0x000001EAA7EECBF0, 86 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) : {3835143} normal block at 0x000001EAA625D730, 8 bytes long.
Data: < ¦ê > 00 00 88 A6 EA 01 00 00
{3834543} normal block at 0x000001EAA7EECD30, 86 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833963} normal block at 0x000001EAA625DFF0, 8 bytes long.
Data: <PØ$¦ê > 50 D8 24 A6 EA 01 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001EAA6251280, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001EAA6252000, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{297} normal block at 0x000001EAA6265930, 16 bytes long.
Data: <xk&¦ê > 78 6B 26 A6 EA 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001EAA6266240, 16 bytes long.
Data: <Pk&¦ê > 50 6B 26 A6 EA 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001EAA6261440, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{294} normal block at 0x000001EAA6265A20, 16 bytes long.
Data: <(k&¦ê > 28 6B 26 A6 EA 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001EAA62658E0, 16 bytes long.
Data: < k&¦ê > 00 6B 26 A6 EA 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001EAA6266420, 16 bytes long.
Data: <Øj&¦ê > D8 6A 26 A6 EA 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001EAA6265E80, 16 bytes long.
Data: <°j&¦ê > B0 6A 26 A6 EA 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001EAA6264EB0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{289} normal block at 0x000001EAA62660B0, 16 bytes long.
Data: < %¦ê > 88 08 25 A6 EA 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001EAA62613E0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{287} normal block at 0x000001EAA62663D0, 16 bytes long.
Data: <` %¦ê > 60 08 25 A6 EA 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001EAA6265D40, 16 bytes long.
Data: <8 %¦ê > 38 08 25 A6 EA 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001EAA6265B10, 16 bytes long.
Data: < %¦ê > 10 08 25 A6 EA 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001EAA6266010, 16 bytes long.
Data: <è %¦ê > E8 07 25 A6 EA 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001EAA62667E0, 16 bytes long.
Data: <À %¦ê > C0 07 25 A6 EA 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001EAA6266650, 16 bytes long.
Data: < %¦ê > 98 07 25 A6 EA 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001EAA6260FC0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{279} normal block at 0x000001EAA62661F0, 16 bytes long.
Data: <p %¦ê > 70 07 25 A6 EA 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001EAA6250770, 320 bytes long.
Data: <ða&¦ê À &¦ê > F0 61 26 A6 EA 01 00 00 C0 0F 26 A6 EA 01 00 00
{277} normal block at 0x000001EAA6266600, 16 bytes long.
Data: < j&¦ê > 90 6A 26 A6 EA 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001EAA6266790, 16 bytes long.
Data: <hj&¦ê > 68 6A 26 A6 EA 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001EAA62612C0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{274} normal block at 0x000001EAA6265F70, 16 bytes long.
Data: <@j&¦ê > 40 6A 26 A6 EA 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001EAA6261380, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{272} normal block at 0x000001EAA6266330, 16 bytes long.
Data: < i&¦ê > 88 69 26 A6 EA 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001EAA62661A0, 16 bytes long.
Data: <`i&¦ê > 60 69 26 A6 EA 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001EAA6265AC0, 16 bytes long.
Data: <8i&¦ê > 38 69 26 A6 EA 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001EAA62659D0, 16 bytes long.
Data: < i&¦ê > 10 69 26 A6 EA 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001EAA62666F0, 16 bytes long.
Data: <èh&¦ê > E8 68 26 A6 EA 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001EAA6265890, 16 bytes long.
Data: <Àh&¦ê > C0 68 26 A6 EA 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001EAA6265CF0, 16 bytes long.
Data: < P&¦ê > 00 50 26 A6 EA 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001EAA6265000, 40 bytes long.
Data: <ð\&¦ê °Jí§ê > F0 5C 26 A6 EA 01 00 00 B0 4A ED A7 EA 01 00 00
{263} normal block at 0x000001EAA6265A70, 16 bytes long.
Data: < h&¦ê > A0 68 26 A6 EA 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001EAA6266470, 16 bytes long.
Data: <xh&¦ê > 78 68 26 A6 EA 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001EAA6261980, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{260} normal block at 0x000001EAA6266150, 16 bytes long.
Data: <Ph&¦ê > 50 68 26 A6 EA 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001EAA6266850, 992 bytes long.
Data: <Pa&¦ê &¦ê > 50 61 26 A6 EA 01 00 00 80 19 26 A6 EA 01 00 00
{95} normal block at 0x000001EAA62617A0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{94} normal block at 0x000001EAA625D820, 16 bytes long.
Data: < K&¦ê > A0 4B 26 A6 EA 01 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x000001EAA6264BA0, 40 bytes long.
Data: < Ø%¦ê   &¦ê > 20 D8 25 A6 EA 01 00 00 A0 17 26 A6 EA 01 00 00
{72} normal block at 0x000001EAA625D3C0, 16 bytes long.
Data: < ê >÷ > 80 EA 0B 3E F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001EAA625D280, 16 bytes long.
Data: <@é >÷ > 40 E9 0B 3E F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001EAA625DDC0, 16 bytes long.
Data: <øW >÷ > F8 57 08 3E F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001EAA625D780, 16 bytes long.
Data: <ØW >÷ > D8 57 08 3E F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001EAA625DB90, 16 bytes long.
Data: <P >÷ > 50 04 08 3E F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001EAA625DA50, 16 bytes long.
Data: <0 >÷ > 30 04 08 3E F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001EAA625D550, 16 bytes long.
Data: <à >÷ > E0 02 08 3E F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001EAA625DD70, 16 bytes long.
Data: < >÷ > 10 04 08 3E F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001EAA625DC30, 16 bytes long.
Data: <p >÷ > 70 04 08 3E F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001EAA625D6E0, 16 bytes long.
Data: < À >÷ > 18 C0 06 3E F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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