Task 38622840
| Name | TYK2_A10_A05_r0_2-QUICO_ATM_OpenFF_TYK2-4-6-RND7579_2 |
| Workunit | 31564031 |
| Created | 21 Apr 2026, 0:15:37 UTC |
| Sent | 21 Apr 2026, 0:15:41 UTC |
| Report deadline | 26 Apr 2026, 0:15:41 UTC |
| Received | 21 Apr 2026, 3:39:46 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 646979 |
| Run time | 2 hours 54 min 37 sec |
| CPU time | 2 hours 51 min 22 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 83,077.92 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 692.18 MB |
| Peak swap size | 10.16 GB |
| Peak disk usage | 3.07 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
09:20:45 (23116): wrapper (7.9.26016): starting
09:20:45 (23116): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A05_0.pdb
QB_A10_A05_0.xml
QB_A10_A05.inpcrd
QB_A10_A05_input.yaml
QB_A10_A05.pdb
QB_A10_A05.prmtop
QB_A10_A05_sys.xml
run.bat
run.sh
09:20:46 (23116): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:20:46 (23116): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835460} normal block at 0x000001E1D226DD00, 8 bytes long.
Data: < $ > 00 00 24 D2 E1 01 00 00
..\lib\diagnostics_win.cpp(417) : {3834056} normal block at 0x000001E1D42F33D0, 1080 bytes long.
Data: < U > C8 55 00 00 CD CD CD CD 14 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001E1D2260BC0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
10:50:01 (19400): wrapper (7.9.26016): starting
10:50:01 (19400): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
ƒTƒuƒfƒBƒŒƒNƒgƒŠ‚Ü‚½‚̓tƒ@ƒCƒ‹ C:\ProgramData\BOINC\slots\2\tmp ‚ÍŠù‚É‘¶Ý‚µ‚Ü‚·B
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
12:37:24 (19400): C:/Windows/system32/cmd.exe exited; CPU time 6418.078125
12:37:24 (19400): 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: 103962072 bytes.
Dumping objects ->
{1797} normal block at 0x000002D95B9C53B0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1786} normal block at 0x000002D95B9C5180, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1775} normal block at 0x000002D95B9C5570, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1764} normal block at 0x000002D95B9C5110, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1753} normal block at 0x000002D95B9C52D0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1722} normal block at 0x000002D95B9AF450, 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) : {1709} normal block at 0x000002D95B9C67E0, 8 bytes long.
Data: < [ > 00 00 98 5B D9 02 00 00
{306} normal block at 0x000002D95B9C6100, 8 bytes long.
Data: <@o [ > 40 6F 9C 5B D9 02 00 00
{297} normal block at 0x000002D95B9B2420, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{296} normal block at 0x000002D95B9C5D40, 16 bytes long.
Data: <Hn [ > 48 6E 9C 5B D9 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000002D95B9C63D0, 16 bytes long.
Data: < n [ > 20 6E 9C 5B D9 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000002D95B9C1AE0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{293} normal block at 0x000002D95B9C5F70, 16 bytes long.
Data: < m [ > F8 6D 9C 5B D9 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000002D95B9C6060, 16 bytes long.
Data: < m [ > D0 6D 9C 5B D9 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002D95B9C5DE0, 16 bytes long.
Data: < m [ > A8 6D 9C 5B D9 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002D95B9C6AB0, 16 bytes long.
Data: < m [ > 80 6D 9C 5B D9 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002D95B9C4F50, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{288} normal block at 0x000002D95B9C60B0, 16 bytes long.
Data: <H [ > 48 09 9B 5B D9 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000002D95B9C0F40, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{286} normal block at 0x000002D95B9C6010, 16 bytes long.
Data: < [ > 20 09 9B 5B D9 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002D95B9C6920, 16 bytes long.
Data: < [ > F8 08 9B 5B D9 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002D95B9C5C50, 16 bytes long.
Data: < [ > D0 08 9B 5B D9 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002D95B9C6290, 16 bytes long.
Data: < [ > A8 08 9B 5B D9 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002D95B9C5FC0, 16 bytes long.
Data: < [ > 80 08 9B 5B D9 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002D95B9C68D0, 16 bytes long.
Data: <X [ > 58 08 9B 5B D9 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002D95B9C1A20, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{278} normal block at 0x000002D95B9C6740, 16 bytes long.
Data: <0 [ > 30 08 9B 5B D9 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002D95B9B0830, 320 bytes long.
Data: <@g [ [ > 40 67 9C 5B D9 02 00 00 20 1A 9C 5B D9 02 00 00
{276} normal block at 0x000002D95B9C5D90, 16 bytes long.
Data: <`m [ > 60 6D 9C 5B D9 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002D95B9C66F0, 16 bytes long.
Data: <8m [ > 38 6D 9C 5B D9 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002D95B9C1480, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{273} normal block at 0x000002D95B9C6380, 16 bytes long.
Data: < m [ > 10 6D 9C 5B D9 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002D95B9C1960, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{271} normal block at 0x000002D95B9C64C0, 16 bytes long.
Data: <Xl [ > 58 6C 9C 5B D9 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002D95B9C62E0, 16 bytes long.
Data: <0l [ > 30 6C 9C 5B D9 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002D95B9C6330, 16 bytes long.
Data: < l [ > 08 6C 9C 5B D9 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002D95B9C5E30, 16 bytes long.
Data: < k [ > E0 6B 9C 5B D9 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002D95B9C6240, 16 bytes long.
Data: < k [ > B8 6B 9C 5B D9 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002D95B9C5CF0, 16 bytes long.
Data: < k [ > 90 6B 9C 5B D9 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002D95B9C61A0, 16 bytes long.
Data: <@S [ > 40 53 9C 5B D9 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002D95B9C5340, 40 bytes long.
Data: < a [ P [ > A0 61 9C 5B D9 02 00 00 50 F4 9A 5B D9 02 00 00
{262} normal block at 0x000002D95B9C6600, 16 bytes long.
Data: <pk [ > 70 6B 9C 5B D9 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002D95B9C5F20, 16 bytes long.
Data: <Hk [ > 48 6B 9C 5B D9 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000002D95B9C1840, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{259} normal block at 0x000002D95B9C5C00, 16 bytes long.
Data: < k [ > 20 6B 9C 5B D9 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000002D95B9C6B20, 992 bytes long.
Data: < \ [ @ [ > 00 5C 9C 5B D9 02 00 00 40 18 9C 5B D9 02 00 00
{94} normal block at 0x000002D95B9C18A0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{93} normal block at 0x000002D95B9BD670, 16 bytes long.
Data: < [ > D0 E4 9A 5B D9 02 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x000002D95B9AE4D0, 40 bytes long.
Data: <p [ [ > 70 D6 9B 5B D9 02 00 00 A0 18 9C 5B D9 02 00 00
{69} normal block at 0x000002D95B9BD530, 16 bytes long.
Data: < > 80 EA FA CE F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002D95B9BDE40, 16 bytes long.
Data: <@ > 40 E9 FA CE F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002D95B9BD6C0, 16 bytes long.
Data: < W > F8 57 F7 CE F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002D95B9BD3F0, 16 bytes long.
Data: < W > D8 57 F7 CE F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002D95B9BDBC0, 16 bytes long.
Data: <P > 50 04 F7 CE F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002D95B9BD620, 16 bytes long.
Data: <0 > 30 04 F7 CE F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002D95B9BD4E0, 16 bytes long.
Data: < > E0 02 F7 CE F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002D95B9BD8A0, 16 bytes long.
Data: < > 10 04 F7 CE F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002D95B9BD760, 16 bytes long.
Data: <p > 70 04 F7 CE F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000002D95B9BD5D0, 16 bytes long.
Data: < > 18 C0 F5 CE F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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