Task 38624297
| Name | TYK2_A06_A07_r0_1-QUICO_ATM_OpenFF_TYK2-2-6-RND3379_5 |
| Workunit | 31565237 |
| Created | 22 Apr 2026, 18:23:10 UTC |
| Sent | 22 Apr 2026, 18:23:17 UTC |
| Report deadline | 27 Apr 2026, 18:23:17 UTC |
| Received | 23 Apr 2026, 10:04:02 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 391421 |
| Run time | 10 hours 21 min 58 sec |
| CPU time | 10 hours 14 min 29 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 5,034.14 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 623.04 MB |
| Peak swap size | 5.21 GB |
| Peak disk usage | 3.08 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
21:10:21 (25768): wrapper (7.9.26016): starting
21:10:21 (25768): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A06_A07_0.pdb
QB_A06_A07_0.xml
QB_A06_A07.inpcrd
QB_A06_A07_input.yaml
QB_A06_A07.pdb
QB_A06_A07.prmtop
QB_A06_A07_sys.xml
run.bat
run.sh
21:10:23 (25768): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:10:23 (25768): 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 'D:\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 'D:\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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835363} normal block at 0x000001EF8341D4D0, 8 bytes long.
Data: < > 00 00 85 83 EF 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833950} normal block at 0x000001EF8512B3C0, 1080 bytes long.
Data: < f > FC 66 00 00 CD CD CD CD 10 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000001EF83411E60, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
23:09:53 (23108): wrapper (7.9.26016): starting
23:09:53 (23108): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file D:\ProgramData\BOINC\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1713} normal block at 0x0000024CD5AF56D0, 8 bytes long.
Data: < L > 00 00 A5 D5 4C 02 00 00
..\lib\diagnostics_win.cpp(417) : {300} normal block at 0x0000024CD5AF6140, 1080 bytes long.
Data: <h > 68 20 00 00 CD CD CD CD B0 01 00 00 00 00 00 00
Object dump complete.
01:40:47 (28628): wrapper (7.9.26016): starting
01:40:47 (28628): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file D:\ProgramData\BOINC\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
12:02:40 (28628): C:/Windows/system32/cmd.exe exited; CPU time 36867.968750
12:02:40 (28628): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 648410750 bytes.
Dumping objects ->
{1801} normal block at 0x00000230B9F679A0, 48 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{1790} normal block at 0x00000230B9F67C40, 48 bytes long.
Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{1779} normal block at 0x00000230B9F67690, 48 bytes long.
Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61
{1768} normal block at 0x00000230B9F67A80, 48 bytes long.
Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{1757} normal block at 0x00000230B9F678C0, 48 bytes long.
Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61
{1726} normal block at 0x00000230B9F50050, 64 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {1713} normal block at 0x00000230B9F654A0, 8 bytes long.
Data: < ; 0 > 00 00 3B BA 30 02 00 00
{301} normal block at 0x00000230B9F65090, 8 bytes long.
Data: <@a 0 > 40 61 F6 B9 30 02 00 00
{292} normal block at 0x00000230B9F52620, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{291} normal block at 0x00000230B9F651D0, 16 bytes long.
Data: <H` 0 > 48 60 F6 B9 30 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000230B9F65180, 16 bytes long.
Data: < ` 0 > 20 60 F6 B9 30 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000230B9F61940, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{288} normal block at 0x00000230B9F650E0, 16 bytes long.
Data: < _ 0 > F8 5F F6 B9 30 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000230B9F65130, 16 bytes long.
Data: < _ 0 > D0 5F F6 B9 30 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000230B9F65040, 16 bytes long.
Data: < _ 0 > A8 5F F6 B9 30 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000230B9F64FF0, 16 bytes long.
Data: < _ 0 > 80 5F F6 B9 30 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000230B9F4E760, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{283} normal block at 0x00000230B9F64FA0, 16 bytes long.
Data: <X 0 > 58 FC F4 B9 30 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000230B9F614C0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{281} normal block at 0x00000230B9F64F50, 16 bytes long.
Data: <0 0 > 30 FC F4 B9 30 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000230B9F65450, 16 bytes long.
Data: < 0 > 08 FC F4 B9 30 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000230B9F64F00, 16 bytes long.
Data: < 0 > E0 FB F4 B9 30 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000230B9F64EB0, 16 bytes long.
Data: < 0 > B8 FB F4 B9 30 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000230B9F64E10, 16 bytes long.
Data: < 0 > 90 FB F4 B9 30 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000230B9F64DC0, 16 bytes long.
Data: <h 0 > 68 FB F4 B9 30 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000230B9F61580, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{273} normal block at 0x00000230B9F64D70, 16 bytes long.
Data: <@ 0 > 40 FB F4 B9 30 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000230B9F4FB40, 320 bytes long.
Data: <pM 0 0 > 70 4D F6 B9 30 02 00 00 80 15 F6 B9 30 02 00 00
{271} normal block at 0x00000230B9F64AA0, 16 bytes long.
Data: <`_ 0 > 60 5F F6 B9 30 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000230B9F64D20, 16 bytes long.
Data: <8_ 0 > 38 5F F6 B9 30 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000230B9F61460, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{268} normal block at 0x00000230B9F64A00, 16 bytes long.
Data: < _ 0 > 10 5F F6 B9 30 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000230B9F613A0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{266} normal block at 0x00000230B9F64CD0, 16 bytes long.
Data: <X^ 0 > 58 5E F6 B9 30 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000230B9F65590, 16 bytes long.
Data: <0^ 0 > 30 5E F6 B9 30 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000230B9F64C80, 16 bytes long.
Data: < ^ 0 > 08 5E F6 B9 30 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000230B9F64E60, 16 bytes long.
Data: < ] 0 > E0 5D F6 B9 30 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000230B9F65770, 16 bytes long.
Data: < ] 0 > B8 5D F6 B9 30 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000230B9F649B0, 16 bytes long.
Data: < ] 0 > 90 5D F6 B9 30 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000230B9F64C30, 16 bytes long.
Data: < 0 > D0 E7 F4 B9 30 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x00000230B9F4E7D0, 40 bytes long.
Data: <0L 0 P 0 > 30 4C F6 B9 30 02 00 00 50 00 F5 B9 30 02 00 00
{257} normal block at 0x00000230B9F65630, 16 bytes long.
Data: <p] 0 > 70 5D F6 B9 30 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x00000230B9F658B0, 16 bytes long.
Data: <H] 0 > 48 5D F6 B9 30 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x00000230B9F60B60, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{254} normal block at 0x00000230B9F65720, 16 bytes long.
Data: < ] 0 > 20 5D F6 B9 30 02 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x00000230B9F65D20, 992 bytes long.
Data: < W 0 ` 0 > 20 57 F6 B9 30 02 00 00 60 0B F6 B9 30 02 00 00
{89} normal block at 0x00000230B9F60B00, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{88} normal block at 0x00000230B9F5DA90, 16 bytes long.
Data: < 0 > E0 C8 F4 B9 30 02 00 00 00 00 00 00 00 00 00 00
{87} normal block at 0x00000230B9F4C8E0, 40 bytes long.
Data: < 0 0 > 90 DA F5 B9 30 02 00 00 00 0B F6 B9 30 02 00 00
{66} normal block at 0x00000230B9F5D3B0, 16 bytes long.
Data: < : > 80 EA 3A F4 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000230B9F5DBD0, 16 bytes long.
Data: <@ : > 40 E9 3A F4 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000230B9F5D860, 16 bytes long.
Data: < W7 > F8 57 37 F4 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000230B9F5DA40, 16 bytes long.
Data: < W7 > D8 57 37 F4 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000230B9F5D360, 16 bytes long.
Data: <P 7 > 50 04 37 F4 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000230B9F5DD10, 16 bytes long.
Data: <0 7 > 30 04 37 F4 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000230B9F5D6D0, 16 bytes long.
Data: < 7 > E0 02 37 F4 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x00000230B9F5D2C0, 16 bytes long.
Data: < 7 > 10 04 37 F4 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x00000230B9F5D270, 16 bytes long.
Data: <p 7 > 70 04 37 F4 F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x00000230B9F5D220, 16 bytes long.
Data: < 5 > 18 C0 35 F4 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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