Task 38621191
| Name | TYK2_A15_A07_r0_2-QUICO_ATM_OpenFF_TYK2-2-6-RND9844_2 |
| Workunit | 31562769 |
| Created | 20 Apr 2026, 5:36:10 UTC |
| Sent | 20 Apr 2026, 5:36:16 UTC |
| Report deadline | 25 Apr 2026, 5:36:16 UTC |
| Received | 20 Apr 2026, 19:23:42 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 606121 |
| Run time | 7 hours 14 min 4 sec |
| CPU time | 7 hours 5 min 12 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 17,953.15 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 628.76 MB |
| Peak swap size | 5.34 GB |
| Peak disk usage | 3.76 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
07:45:03 (3260): wrapper (7.9.26016): starting
07:45:03 (3260): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A15_A07_0.pdb
QB_A15_A07_0.xml
QB_A15_A07.inpcrd
QB_A15_A07_input.yaml
QB_A15_A07.pdb
QB_A15_A07.prmtop
QB_A15_A07_sys.xml
run.bat
run.sh
07:45:07 (3260): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:45:07 (3260): 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 'E:\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 'E:\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) : {3835164} normal block at 0x0000017E649E6960, 8 bytes long.
Data: < d~ > 00 00 98 64 7E 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833948} normal block at 0x0000017E667B78F0, 1080 bytes long.
Data: < a H > B0 61 00 00 CD CD CD CD 48 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x0000017E649F15B0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
18:46:08 (12080): wrapper (7.9.26016): starting
18:46:08 (12080): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file E:\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
21:23:08 (12080): C:/Windows/system32/cmd.exe exited; CPU time 9316.046875
21:23:08 (12080): called boinc_finish(0)
0 bytes in 0 Free Blocks.
546 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: 158226418 bytes.
Dumping objects ->
{1604} normal block at 0x000001BB0856B440, 48 bytes long.
Data: <PATH=E:\ProgramD> 50 41 54 48 3D 45 3A 5C 50 72 6F 67 72 61 6D 44
{1593} normal block at 0x000001BB0856AF00, 48 bytes long.
Data: <HOME=E:\ProgramD> 48 4F 4D 45 3D 45 3A 5C 50 72 6F 67 72 61 6D 44
{1582} normal block at 0x000001BB0856B2F0, 48 bytes long.
Data: <TMP=E:\ProgramDa> 54 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 61
{1571} normal block at 0x000001BB0856ADB0, 48 bytes long.
Data: <TEMP=E:\ProgramD> 54 45 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 44
{1560} normal block at 0x000001BB0856B1A0, 48 bytes long.
Data: <TMPDIR=E:\Progra> 54 4D 50 44 49 52 3D 45 3A 5C 50 72 6F 67 72 61
{1529} normal block at 0x000001BB0855A7E0, 64 bytes long.
Data: <PATH=E:\ProgramD> 50 41 54 48 3D 45 3A 5C 50 72 6F 67 72 61 6D 44
{1518} normal block at 0x000001BB0855BB70, 145 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) : {1515} normal block at 0x000001BB08572F20, 8 bytes long.
Data: < S > 00 00 53 08 BB 01 00 00
{903} normal block at 0x000001BB0855BC50, 145 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{300} normal block at 0x000001BB08573100, 8 bytes long.
Data: <p<W > 70 3C 57 08 BB 01 00 00
{291} normal block at 0x000001BB0856C390, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{290} normal block at 0x000001BB085735B0, 16 bytes long.
Data: <x;W > 78 3B 57 08 BB 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001BB08572FC0, 16 bytes long.
Data: <P;W > 50 3B 57 08 BB 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001BB0856C5A0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{287} normal block at 0x000001BB08573560, 16 bytes long.
Data: <(;W > 28 3B 57 08 BB 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001BB08572ED0, 16 bytes long.
Data: < ;W > 00 3B 57 08 BB 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001BB08573420, 16 bytes long.
Data: < :W > D8 3A 57 08 BB 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001BB08572CF0, 16 bytes long.
Data: < :W > B0 3A 57 08 BB 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001BB0856B130, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{282} normal block at 0x000001BB085730B0, 16 bytes long.
Data: <('W > 28 27 57 08 BB 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001BB0856C540, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{280} normal block at 0x000001BB08572CA0, 16 bytes long.
Data: < 'W > 00 27 57 08 BB 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001BB08572E80, 16 bytes long.
Data: < &W > D8 26 57 08 BB 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001BB08572C00, 16 bytes long.
Data: < &W > B0 26 57 08 BB 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001BB08572BB0, 16 bytes long.
Data: < &W > 88 26 57 08 BB 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001BB08572B60, 16 bytes long.
Data: <`&W > 60 26 57 08 BB 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001BB08573740, 16 bytes long.
Data: <8&W > 38 26 57 08 BB 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001BB0856C4E0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{272} normal block at 0x000001BB08572DE0, 16 bytes long.
Data: < &W > 10 26 57 08 BB 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001BB08572610, 320 bytes long.
Data: < -W V > E0 2D 57 08 BB 01 00 00 E0 C4 56 08 BB 01 00 00
{270} normal block at 0x000001BB08572B10, 16 bytes long.
Data: < :W > 90 3A 57 08 BB 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001BB085731A0, 16 bytes long.
Data: <h:W > 68 3A 57 08 BB 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001BB0856CFC0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{267} normal block at 0x000001BB085729D0, 16 bytes long.
Data: <@:W > 40 3A 57 08 BB 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001BB0856D200, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{265} normal block at 0x000001BB08572AC0, 16 bytes long.
Data: < 9W > 88 39 57 08 BB 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001BB08573470, 16 bytes long.
Data: <`9W > 60 39 57 08 BB 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001BB08573380, 16 bytes long.
Data: <89W > 38 39 57 08 BB 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001BB08572980, 16 bytes long.
Data: < 9W > 10 39 57 08 BB 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001BB08573240, 16 bytes long.
Data: < 8W > E8 38 57 08 BB 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001BB08572D90, 16 bytes long.
Data: < 8W > C0 38 57 08 BB 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001BB08572930, 16 bytes long.
Data: <` V > 60 B3 56 08 BB 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001BB0856B360, 40 bytes long.
Data: <0)W U > 30 29 57 08 BB 01 00 00 E0 A7 55 08 BB 01 00 00
{256} normal block at 0x000001BB08572C50, 16 bytes long.
Data: < 8W > A0 38 57 08 BB 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001BB08572E30, 16 bytes long.
Data: <x8W > 78 38 57 08 BB 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000001BB0856CDE0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{253} normal block at 0x000001BB085736F0, 16 bytes long.
Data: <P8W > 50 38 57 08 BB 01 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x000001BB08573850, 992 bytes long.
Data: < 6W V > F0 36 57 08 BB 01 00 00 E0 CD 56 08 BB 01 00 00
{88} normal block at 0x000001BB0856C840, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{87} normal block at 0x000001BB085663E0, 16 bytes long.
Data: < V > C0 B0 56 08 BB 01 00 00 00 00 00 00 00 00 00 00
{86} normal block at 0x000001BB0856B0C0, 40 bytes long.
Data: < cV @ V > E0 63 56 08 BB 01 00 00 40 C8 56 08 BB 01 00 00
{65} normal block at 0x000001BB08566480, 16 bytes long.
Data: < I > 80 EA 49 14 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001BB08566250, 16 bytes long.
Data: <@ I > 40 E9 49 14 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001BB085667A0, 16 bytes long.
Data: < WF > F8 57 46 14 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001BB085662A0, 16 bytes long.
Data: < WF > D8 57 46 14 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001BB08566200, 16 bytes long.
Data: <P F > 50 04 46 14 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001BB085668E0, 16 bytes long.
Data: <0 F > 30 04 46 14 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001BB08566ED0, 16 bytes long.
Data: < F > E0 02 46 14 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001BB08566390, 16 bytes long.
Data: < F > 10 04 46 14 F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001BB08566160, 16 bytes long.
Data: <p F > 70 04 46 14 F6 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000001BB08566B60, 16 bytes long.
Data: < D > 18 C0 44 14 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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