Task 38623767
| Name | JNK1_A03_A02_r0_2-QUICO_ATM_OpenFF_JNK1-5-6-RND8123_0 |
| Workunit | 31574326 |
| Created | 21 Apr 2026, 22:15:55 UTC |
| Sent | 21 Apr 2026, 22:15:57 UTC |
| Report deadline | 26 Apr 2026, 22:15:57 UTC |
| Received | 22 Apr 2026, 16:25:54 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 649403 |
| Run time | 13 hours 32 min 54 sec |
| CPU time | 12 hours 27 min 14 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 6,151.03 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 629.13 MB |
| Peak swap size | 6.81 GB |
| Peak disk usage | 3.11 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
06:35:25 (32496): wrapper (7.9.26016): starting
06:35:25 (32496): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A02_0.pdb
QB_A03_A02_0.xml
QB_A03_A02.inpcrd
QB_A03_A02_input.yaml
QB_A03_A02.pdb
QB_A03_A02.prmtop
QB_A03_A02_sys.xml
run.bat
run.sh
06:35:28 (32496): Library/usr/bin/tar.exe exited; CPU time 0.031250
06:35:28 (32496): 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\6\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\6\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) : {3835158} normal block at 0x0000028D692CE460, 8 bytes long.
Data: < ni > 00 00 6E 69 8D 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833972} normal block at 0x0000028D692BDDB0, 1080 bytes long.
Data: <( > 28 A8 00 00 CD CD CD CD 04 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x0000028D692C1560, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
10:19:23 (3512): wrapper (7.9.26016): starting
10:19:23 (3512): 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\6\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1497} normal block at 0x00000210B83769D0, 8 bytes long.
Data: < p > 00 00 70 B8 10 02 00 00
..\lib\diagnostics_win.cpp(417) : {311} normal block at 0x00000210B8377360, 1080 bytes long.
Data: < > A4 B6 00 00 CD CD CD CD B4 01 00 00 00 00 00 00
Object dump complete.
14:06:31 (44376): wrapper (7.9.26016): starting
14:06:31 (44376): 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\6\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
00:19:19 (44376): C:/Windows/system32/cmd.exe exited; CPU time 33745.859375
00:19:19 (44376): 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: 771457250 bytes.
Dumping objects ->
{1585} normal block at 0x000001A532E06A00, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1574} normal block at 0x000001A532E06CA0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1563} normal block at 0x000001A532E06E60, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1552} normal block at 0x000001A532E06D10, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1541} normal block at 0x000001A532E06840, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1510} normal block at 0x000001A532DEF8C0, 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) : {1497} normal block at 0x000001A532E07240, 8 bytes long.
Data: < 2 > 00 00 DC 32 A5 01 00 00
{312} normal block at 0x000001A532E06FC0, 8 bytes long.
Data: <P 2 > 50 83 E0 32 A5 01 00 00
{303} normal block at 0x000001A532DF27A0, 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 0x000001A532E07B50, 16 bytes long.
Data: <X 2 > 58 82 E0 32 A5 01 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x000001A532E076F0, 16 bytes long.
Data: <0 2 > 30 82 E0 32 A5 01 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x000001A532E00250, 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 0x000001A532E07A10, 16 bytes long.
Data: < 2 > 08 82 E0 32 A5 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001A532E077E0, 16 bytes long.
Data: < 2 > E0 81 E0 32 A5 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001A532E07600, 16 bytes long.
Data: < 2 > B8 81 E0 32 A5 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001A532E07740, 16 bytes long.
Data: < 2 > 90 81 E0 32 A5 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001A532E06AE0, 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 0x000001A532E07D80, 16 bytes long.
Data: <8 2 > 38 04 DF 32 A5 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001A532E00190, 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 0x000001A532E075B0, 16 bytes long.
Data: < 2 > 10 04 DF 32 A5 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001A532E07880, 16 bytes long.
Data: < 2 > E8 03 DF 32 A5 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001A532E07EC0, 16 bytes long.
Data: < 2 > C0 03 DF 32 A5 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001A532E076A0, 16 bytes long.
Data: < 2 > 98 03 DF 32 A5 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001A532E06F70, 16 bytes long.
Data: <p 2 > 70 03 DF 32 A5 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001A532E070B0, 16 bytes long.
Data: <H 2 > 48 03 DF 32 A5 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001A532E000D0, 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 0x000001A532E07AB0, 16 bytes long.
Data: < 2 > 20 03 DF 32 A5 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001A532DF0320, 320 bytes long.
Data: < z 2 2 > B0 7A E0 32 A5 01 00 00 D0 00 E0 32 A5 01 00 00
{282} normal block at 0x000001A532E07150, 16 bytes long.
Data: <p 2 > 70 81 E0 32 A5 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001A532E07790, 16 bytes long.
Data: <H 2 > 48 81 E0 32 A5 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001A532E00790, 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 0x000001A532E07290, 16 bytes long.
Data: < 2 > 20 81 E0 32 A5 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001A532E00730, 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 0x000001A532E071F0, 16 bytes long.
Data: <h 2 > 68 80 E0 32 A5 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001A532E073D0, 16 bytes long.
Data: <@ 2 > 40 80 E0 32 A5 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001A532E07560, 16 bytes long.
Data: < 2 > 18 80 E0 32 A5 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001A532E079C0, 16 bytes long.
Data: < 2 > F0 7F E0 32 A5 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001A532E074C0, 16 bytes long.
Data: < 2 > C8 7F E0 32 A5 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001A532E07830, 16 bytes long.
Data: < 2 > A0 7F E0 32 A5 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001A532E07970, 16 bytes long.
Data: < i 2 > 90 69 E0 32 A5 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001A532E06990, 40 bytes long.
Data: <py 2 2 > 70 79 E0 32 A5 01 00 00 C0 F8 DE 32 A5 01 00 00
{268} normal block at 0x000001A532E072E0, 16 bytes long.
Data: < 2 > 80 7F E0 32 A5 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001A532E07650, 16 bytes long.
Data: <X 2 > 58 7F E0 32 A5 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001A532E009D0, 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 0x000001A532E07A60, 16 bytes long.
Data: <0 2 > 30 7F E0 32 A5 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001A532E07F30, 992 bytes long.
Data: <`z 2 2 > 60 7A E0 32 A5 01 00 00 D0 09 E0 32 A5 01 00 00
{100} normal block at 0x000001A532DFFD70, 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 0x000001A532DFE670, 16 bytes long.
Data: < 2 > 80 D9 DE 32 A5 01 00 00 00 00 00 00 00 00 00 00
{98} normal block at 0x000001A532DED980, 40 bytes long.
Data: <p 2 p 2 > 70 E6 DF 32 A5 01 00 00 70 FD DF 32 A5 01 00 00
{77} normal block at 0x000001A532DFE620, 16 bytes long.
Data: < k > 80 EA 6B 99 F6 7F 00 00 00 00 00 00 00 00 00 00
{76} normal block at 0x000001A532DFE850, 16 bytes long.
Data: <@ k > 40 E9 6B 99 F6 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x000001A532DFDB80, 16 bytes long.
Data: < Wh > F8 57 68 99 F6 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x000001A532DFDEA0, 16 bytes long.
Data: < Wh > D8 57 68 99 F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000001A532DFDB30, 16 bytes long.
Data: <P h > 50 04 68 99 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001A532DFD900, 16 bytes long.
Data: <0 h > 30 04 68 99 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001A532DFE1C0, 16 bytes long.
Data: < h > E0 02 68 99 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001A532DFE6C0, 16 bytes long.
Data: < h > 10 04 68 99 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001A532DFE7B0, 16 bytes long.
Data: <p h > 70 04 68 99 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001A532DFDC20, 16 bytes long.
Data: < f > 18 C0 66 99 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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