Task 38613122
| Name | TYK2_A05_A02_r0_2-QUICO_ATM_OpenFF_TYK2-4-6-RND6323_0 |
| Workunit | 31565654 |
| Created | 16 Apr 2026, 16:14:01 UTC |
| Sent | 16 Apr 2026, 16:14:05 UTC |
| Report deadline | 21 Apr 2026, 16:14:05 UTC |
| Received | 18 Apr 2026, 12:32:04 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 651757 |
| Run time | 3 hours 18 min 18 sec |
| CPU time | 3 hours 8 min 58 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 53,462.19 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 683.39 MB |
| Peak swap size | 12.99 GB |
| Peak disk usage | 3.07 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
18:15:04 (12004): wrapper (7.9.26016): starting
18:15:04 (12004): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A02_0.pdb
QB_A05_A02_0.xml
QB_A05_A02.inpcrd
QB_A05_A02_input.yaml
QB_A05_A02.pdb
QB_A05_A02.prmtop
QB_A05_A02_sys.xml
run.bat
run.sh
18:15:05 (12004): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:15:05 (12004): 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.
11:12:53 (3132): wrapper (7.9.26016): starting
11:12:53 (3132): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\2\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
14:31:10 (3132): C:/Windows/system32/cmd.exe exited; CPU time 11338.109375
14:31:10 (3132): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 216151660 bytes.
Dumping objects ->
{1551} normal block at 0x000001CD3721DE70, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1540} normal block at 0x000001CD3721E340, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1529} normal block at 0x000001CD37211260, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1518} normal block at 0x000001CD37211030, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1507} normal block at 0x000001CD37210E00, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1476} normal block at 0x000001CD37216640, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {1463} normal block at 0x000001CD3721BC70, 8 bytes long.
Data: < 6 > 00 00 FF 36 CD 01 00 00
{307} normal block at 0x000001CD3721BD10, 8 bytes long.
Data: <P !7 > 50 C6 21 37 CD 01 00 00
{298} normal block at 0x000001CD37201E80, 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 0x000001CD3721B270, 16 bytes long.
Data: <X !7 > 58 C5 21 37 CD 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001CD3721BCC0, 16 bytes long.
Data: <0 !7 > 30 C5 21 37 CD 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001CD37217A10, 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 0x000001CD3721BB80, 16 bytes long.
Data: < !7 > 08 C5 21 37 CD 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001CD3721BEF0, 16 bytes long.
Data: < !7 > E0 C4 21 37 CD 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001CD3721B860, 16 bytes long.
Data: < !7 > B8 C4 21 37 CD 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001CD3721BBD0, 16 bytes long.
Data: < !7 > 90 C4 21 37 CD 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001CD37210F50, 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 0x000001CD3721BAE0, 16 bytes long.
Data: <( 7 > 28 FD 1F 37 CD 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001CD372179B0, 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 0x000001CD3721BFE0, 16 bytes long.
Data: < 7 > 00 FD 1F 37 CD 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001CD3721B810, 16 bytes long.
Data: < 7 > D8 FC 1F 37 CD 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001CD3721B770, 16 bytes long.
Data: < 7 > B0 FC 1F 37 CD 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001CD3721BE00, 16 bytes long.
Data: < 7 > 88 FC 1F 37 CD 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001CD3721B450, 16 bytes long.
Data: <` 7 > 60 FC 1F 37 CD 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001CD3721BF90, 16 bytes long.
Data: <8 7 > 38 FC 1F 37 CD 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001CD37217B30, 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 0x000001CD3721B9A0, 16 bytes long.
Data: < 7 > 10 FC 1F 37 CD 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001CD371FFC10, 320 bytes long.
Data: < !7 0{!7 > A0 B9 21 37 CD 01 00 00 30 7B 21 37 CD 01 00 00
{277} normal block at 0x000001CD3721C1C0, 16 bytes long.
Data: <p !7 > 70 C4 21 37 CD 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001CD3721BA90, 16 bytes long.
Data: <H !7 > 48 C4 21 37 CD 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001CD37217B90, 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 0x000001CD3721B9F0, 16 bytes long.
Data: < !7 > 20 C4 21 37 CD 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001CD372178F0, 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 0x000001CD3721B720, 16 bytes long.
Data: <h !7 > 68 C3 21 37 CD 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001CD3721BC20, 16 bytes long.
Data: <@ !7 > 40 C3 21 37 CD 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001CD3721B400, 16 bytes long.
Data: < !7 > 18 C3 21 37 CD 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001CD3721B6D0, 16 bytes long.
Data: < !7 > F0 C2 21 37 CD 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001CD3721BE50, 16 bytes long.
Data: < !7 > C8 C2 21 37 CD 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001CD3721B590, 16 bytes long.
Data: < !7 > A0 C2 21 37 CD 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001CD3721B540, 16 bytes long.
Data: < !7 > E0 0E 21 37 CD 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001CD37210EE0, 40 bytes long.
Data: <@ !7 @f!7 > 40 B5 21 37 CD 01 00 00 40 66 21 37 CD 01 00 00
{263} normal block at 0x000001CD3721B4F0, 16 bytes long.
Data: < !7 > 80 C2 21 37 CD 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001CD3721BA40, 16 bytes long.
Data: <X !7 > 58 C2 21 37 CD 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001CD37217290, 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 0x000001CD3721C170, 16 bytes long.
Data: <0 !7 > 30 C2 21 37 CD 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001CD3721C230, 992 bytes long.
Data: <p !7 r!7 > 70 C1 21 37 CD 01 00 00 90 72 21 37 CD 01 00 00
{95} normal block at 0x000001CD37217710, 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 0x000001CD3720DC00, 16 bytes long.
Data: < !7 > F0 11 21 37 CD 01 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x000001CD372111F0, 40 bytes long.
Data: < 7 w!7 > 00 DC 20 37 CD 01 00 00 10 77 21 37 CD 01 00 00
{72} normal block at 0x000001CD3720D200, 16 bytes long.
Data: < >3 > 80 EA 3E 33 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001CD3720D9D0, 16 bytes long.
Data: <@ >3 > 40 E9 3E 33 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001CD3720D1B0, 16 bytes long.
Data: < W;3 > F8 57 3B 33 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001CD3720D750, 16 bytes long.
Data: < W;3 > D8 57 3B 33 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001CD3720D250, 16 bytes long.
Data: <P ;3 > 50 04 3B 33 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001CD3720DE80, 16 bytes long.
Data: <0 ;3 > 30 04 3B 33 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001CD3720DE30, 16 bytes long.
Data: < ;3 > E0 02 3B 33 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001CD3720DCA0, 16 bytes long.
Data: < ;3 > 10 04 3B 33 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001CD3720DC50, 16 bytes long.
Data: <p ;3 > 70 04 3B 33 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001CD3720D4D0, 16 bytes long.
Data: < 93 > 18 C0 39 33 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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