Task 38606005
| Name | TYK2_A11_A08_r0_5-QUICO_ATM_OpenFF_TYK2-0-6-RND6870_0 |
| Workunit | 31559817 |
| Created | 14 Apr 2026, 7:39:02 UTC |
| Sent | 14 Apr 2026, 7:39:11 UTC |
| Report deadline | 19 Apr 2026, 7:39:11 UTC |
| Received | 16 Apr 2026, 13:05:23 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 635638 |
| Run time | 6 hours 50 min 49 sec |
| CPU time | 6 hours 43 min 42 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 52,383.62 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 727.11 MB |
| Peak swap size | 10.21 GB |
| Peak disk usage | 4.42 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
03:58:39 (22128): wrapper (7.9.26016): starting
03:58:39 (22128): 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
03:58:40 (22128): Library/usr/bin/tar.exe exited; CPU time 0.015625
03:58:40 (22128): 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\5\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\5\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) : {3835635} normal block at 0x000002517E38D9E0, 8 bytes long.
Data: < 5~Q > 00 00 35 7E 51 02 00 00
..\lib\diagnostics_win.cpp(417) : {3834080} normal block at 0x000002517E37D910, 1080 bytes long.
Data: <Xt > 58 74 00 00 CD CD CD CD 20 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x000002517E381620, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
09:56:51 (15648): wrapper (7.9.26016): starting
09:56:51 (15648): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
×ÓĿ¼»òÎļþ C:\ProgramData\BOINC\slots\5\tmp ÒѾ­´æÔÚ¡£
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3850318} normal block at 0x0000016EF5D5DFD0, 8 bytes long.
Data: < n > 00 00 D2 F5 6E 01 00 00
..\lib\diagnostics_win.cpp(417) : {3848763} normal block at 0x0000016EF5D4D910, 1080 bytes long.
Data: <p" > 70 22 00 00 CD CD CD CD E0 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x0000016EF5D50AE0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
10:55:07 (6944): wrapper (7.9.26016): starting
10:55:07 (6944): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
×ÓĿ¼»òÎļþ C:\ProgramData\BOINC\slots\5\tmp ÒѾ­´æÔÚ¡£
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3850318} normal block at 0x000001E5C3C6DE90, 8 bytes long.
Data: < > 00 00 19 C4 E5 01 00 00
..\lib\diagnostics_win.cpp(417) : {3848763} normal block at 0x000001E5C3C5D910, 1080 bytes long.
Data: <Hk 4 > 48 6B 00 00 CD CD CD CD 34 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x000001E5C3C60C20, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
10:58:51 (19024): wrapper (7.9.26016): starting
10:58:51 (19024): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
×ÓĿ¼»òÎļþ C:\ProgramData\BOINC\slots\5\tmp ÒѾ­´æÔÚ¡£
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3850318} normal block at 0x0000011065ACDD00, 8 bytes long.
Data: < f > 00 00 0F 66 10 01 00 00
..\lib\diagnostics_win.cpp(417) : {3848763} normal block at 0x0000011065ABD910, 1080 bytes long.
Data: < v > 90 76 00 00 CD CD CD CD F0 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x0000011065AC18A0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
11:04:09 (33120): wrapper (7.9.26016): starting
11:04:09 (33120): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
×ÓĿ¼»òÎļþ C:\ProgramData\BOINC\slots\5\tmp ÒѾ­´æÔÚ¡£
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3850318} normal block at 0x00000163FE81DD90, 8 bytes long.
Data: < ~ c > 00 00 7E FE 63 01 00 00
..\lib\diagnostics_win.cpp(417) : {3848763} normal block at 0x00000163FE80EFB0, 1080 bytes long.
Data: < T > B8 54 00 00 CD CD CD CD C8 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x00000163FE8114F0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
11:10:18 (31168): wrapper (7.9.26016): starting
11:10:18 (31168): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
×ÓĿ¼»òÎļþ C:\ProgramData\BOINC\slots\5\tmp ÒѾ­´æÔÚ¡£
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3850318} normal block at 0x000002007C7DD6C0, 8 bytes long.
Data: < x| > 00 00 78 7C 00 02 00 00
..\lib\diagnostics_win.cpp(417) : {3848763} normal block at 0x000002007C7CD910, 1080 bytes long.
Data: < h > 18 86 00 00 CD CD CD CD 68 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x000002007C7D14E0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
11:19:43 (30840): wrapper (7.9.26016): starting
11:19:43 (30840): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
×ÓĿ¼»òÎļþ C:\ProgramData\BOINC\slots\5\tmp ÒѾ­´æÔÚ¡£
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3850318} normal block at 0x00000201D349DD50, 8 bytes long.
Data: < G > 00 00 47 D3 01 02 00 00
..\lib\diagnostics_win.cpp(417) : {3848763} normal block at 0x00000201D348D910, 1080 bytes long.
Data: <,f > 2C 66 00 00 CD CD CD CD C4 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x00000201D3491760, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
12:10:51 (30840): wrapper (7.9.26016): starting
12:10:51 (30840): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
×ÓĿ¼»òÎļþ C:\ProgramData\BOINC\slots\5\tmp ÒѾ­´æÔÚ¡£
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
14:05:00 (30840): C:/Windows/system32/cmd.exe exited; CPU time 6761.250000
14:05:00 (30840): 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: 129593206 bytes.
Dumping objects ->
{3850406} normal block at 0x000001D3C1C875F0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3850395} normal block at 0x000001D3C1C87CF0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3850384} normal block at 0x000001D3C1C87820, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3850373} normal block at 0x000001D3C1C87740, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3850362} normal block at 0x000001D3C1C876D0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3850331} normal block at 0x000001D3C1BADB50, 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) : {3850318} normal block at 0x000001D3BFB0D580, 8 bytes long.
Data: < > 00 00 AC BF D3 01 00 00
{3848764} normal block at 0x000001D3BFB0D6C0, 8 bytes long.
Data: < > 10 D9 AF BF D3 01 00 00
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x000001D3BFB01260, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{303} normal block at 0x000001D3BFB01C10, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{302} normal block at 0x000001D3BFB15DC0, 16 bytes long.
Data: <xi > 78 69 B1 BF D3 01 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x000001D3BFB156E0, 16 bytes long.
Data: <Pi > 50 69 B1 BF D3 01 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x000001D3BFB0F930, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{299} normal block at 0x000001D3BFB165E0, 16 bytes long.
Data: <(i > 28 69 B1 BF D3 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001D3BFB16590, 16 bytes long.
Data: < i > 00 69 B1 BF D3 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001D3BFB15FA0, 16 bytes long.
Data: < h > D8 68 B1 BF D3 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001D3BFB15EB0, 16 bytes long.
Data: < h > B0 68 B1 BF D3 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001D3BFB13F80, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{294} normal block at 0x000001D3BFB16540, 16 bytes long.
Data: < > A8 B6 AF BF D3 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001D3BFB104D0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{292} normal block at 0x000001D3BFB15C30, 16 bytes long.
Data: < > 80 B6 AF BF D3 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001D3BFB16360, 16 bytes long.
Data: <X > 58 B6 AF BF D3 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001D3BFB162C0, 16 bytes long.
Data: <0 > 30 B6 AF BF D3 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001D3BFB15BE0, 16 bytes long.
Data: < > 08 B6 AF BF D3 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001D3BFB16220, 16 bytes long.
Data: < > E0 B5 AF BF D3 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001D3BFB16310, 16 bytes long.
Data: < > B8 B5 AF BF D3 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001D3BFB0FFF0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{284} normal block at 0x000001D3BFB15690, 16 bytes long.
Data: < > 90 B5 AF BF D3 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001D3BFAFB590, 320 bytes long.
Data: < V > 90 56 B1 BF D3 01 00 00 F0 FF B0 BF D3 01 00 00
{282} normal block at 0x000001D3BFB15960, 16 bytes long.
Data: < h > 90 68 B1 BF D3 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001D3BFB158C0, 16 bytes long.
Data: <hh > 68 68 B1 BF D3 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001D3BFB0FC90, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{279} normal block at 0x000001D3BFB161D0, 16 bytes long.
Data: <@h > 40 68 B1 BF D3 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001D3BFB0FAB0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{277} normal block at 0x000001D3BFB15D70, 16 bytes long.
Data: < g > 88 67 B1 BF D3 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001D3BFB164F0, 16 bytes long.
Data: <`g > 60 67 B1 BF D3 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001D3BFB164A0, 16 bytes long.
Data: <8g > 38 67 B1 BF D3 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001D3BFB15CD0, 16 bytes long.
Data: < g > 10 67 B1 BF D3 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001D3BFB16180, 16 bytes long.
Data: < f > E8 66 B1 BF D3 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001D3BFB15F50, 16 bytes long.
Data: < f > C0 66 B1 BF D3 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001D3BFB16130, 16 bytes long.
Data: < ? > 10 3F B1 BF D3 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001D3BFB13F10, 40 bytes long.
Data: <0a P > 30 61 B1 BF D3 01 00 00 50 DB BA C1 D3 01 00 00
{268} normal block at 0x000001D3BFB16400, 16 bytes long.
Data: < f > A0 66 B1 BF D3 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001D3BFB160E0, 16 bytes long.
Data: <xf > 78 66 B1 BF D3 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001D3BFB0FE10, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{265} normal block at 0x000001D3BFB16270, 16 bytes long.
Data: <Pf > 50 66 B1 BF D3 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001D3BFB16650, 992 bytes long.
Data: <pb > 70 62 B1 BF D3 01 00 00 10 FE B0 BF D3 01 00 00
{100} normal block at 0x000001D3BFB0F750, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{99} normal block at 0x000001D3BFB0D8F0, 16 bytes long.
Data: < ; > 20 3B B1 BF D3 01 00 00 00 00 00 00 00 00 00 00
{98} normal block at 0x000001D3BFB13B20, 40 bytes long.
Data: < P > F0 D8 B0 BF D3 01 00 00 50 F7 B0 BF D3 01 00 00
{75} normal block at 0x000001D3BFB0D490, 16 bytes long.
Data: < > 80 EA C2 D5 F7 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x000001D3BFB0DD50, 16 bytes long.
Data: <@ > 40 E9 C2 D5 F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000001D3BFB0DBC0, 16 bytes long.
Data: < W > F8 57 BF D5 F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001D3BFB0DD00, 16 bytes long.
Data: < W > D8 57 BF D5 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001D3BFB0DAD0, 16 bytes long.
Data: <P > 50 04 BF D5 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001D3BFB0D5D0, 16 bytes long.
Data: <0 > 30 04 BF D5 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001D3BFB0DE40, 16 bytes long.
Data: < > E0 02 BF D5 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001D3BFB0E1B0, 16 bytes long.
Data: < > 10 04 BF D5 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001D3BFB0D620, 16 bytes long.
Data: <p > 70 04 BF D5 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001D3BFB0DCB0, 16 bytes long.
Data: < > 18 C0 BD D5 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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