Task 38583151
| Name | JNK1_A27_A37_r0_1-QUICO_ATM_GAFF2_LOMAP_JNK1_2-1-5-RND6604_0 |
| Workunit | 31547335 |
| Created | 13 Dec 2025, 20:47:57 UTC |
| Sent | 13 Dec 2025, 20:47:59 UTC |
| Report deadline | 18 Dec 2025, 20:47:59 UTC |
| Received | 17 Dec 2025, 19:47:50 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 646363 |
| Run time | 2 days 11 hours 55 min 45 sec |
| CPU time | 2 days 11 hours 55 min 45 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 4,614.47 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 704.64 MB |
| Peak swap size | 3.74 GB |
| Peak disk usage | 3.55 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
21:21:41 (20076): wrapper (7.9.26016): starting
21:21:41 (20076): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A37_0.pdb
QB_A27_A37_0.xml
QB_A27_A37_equil.pdb
QB_A27_A37.inpcrd
QB_A27_A37_input.yaml
QB_A27_A37_mdlambda.pdb
QB_A27_A37_min.pdb
QB_A27_A37_npt.pdb
QB_A27_A37.pdb
QB_A27_A37.prmtop
QB_A27_A37_sys.xml
QB_A27_A37_therm.pdb
run.bat
run.sh
21:22:05 (20076): Library/usr/bin/tar.exe exited; CPU time 0.468750
21:22:05 (20076): 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) : {3835368} normal block at 0x000002161995EA70, 8 bytes long.
Data: < : > 00 00 3A 1B 16 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833946} normal block at 0x000002161B646670, 1080 bytes long.
Data: <$ > 24 1B 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x00000216199501B0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
20:59:56 (21400): wrapper (7.9.26016): starting
20:59:56 (21400): 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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
16:44:38 (21400): C:/Windows/system32/cmd.exe exited; CPU time 152161.515625
16:44:38 (21400): 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: 2811461260 bytes.
Dumping objects ->
{1815} normal block at 0x000001FE47060800, 48 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{1804} normal block at 0x000001FE47060720, 48 bytes long.
Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{1793} normal block at 0x000001FE470606B0, 48 bytes long.
Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61
{1782} normal block at 0x000001FE47060100, 48 bytes long.
Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{1771} normal block at 0x000001FE470602C0, 48 bytes long.
Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61
{1740} normal block at 0x000001FE47050230, 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) : {1727} normal block at 0x000001FE470659B0, 8 bytes long.
Data: < H > 00 00 AC 48 FE 01 00 00
{305} normal block at 0x000001FE47066130, 8 bytes long.
Data: < j G > C0 6A 06 47 FE 01 00 00
{296} normal block at 0x000001FE4704FE90, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{295} normal block at 0x000001FE47066180, 16 bytes long.
Data: < i G > C8 69 06 47 FE 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001FE470656E0, 16 bytes long.
Data: < i G > A0 69 06 47 FE 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001FE47061380, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{292} normal block at 0x000001FE470664F0, 16 bytes long.
Data: <xi G > 78 69 06 47 FE 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001FE470665E0, 16 bytes long.
Data: <Pi G > 50 69 06 47 FE 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001FE47065FA0, 16 bytes long.
Data: <(i G > 28 69 06 47 FE 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001FE47065AA0, 16 bytes long.
Data: < i G > 00 69 06 47 FE 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001FE47060790, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{287} normal block at 0x000001FE47065D20, 16 bytes long.
Data: < G > 18 15 05 47 FE 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001FE47060D80, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{285} normal block at 0x000001FE47065DC0, 16 bytes long.
Data: < G > F0 14 05 47 FE 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001FE470660E0, 16 bytes long.
Data: < G > C8 14 05 47 FE 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001FE47065F00, 16 bytes long.
Data: < G > A0 14 05 47 FE 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001FE47065E60, 16 bytes long.
Data: <x G > 78 14 05 47 FE 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001FE47065AF0, 16 bytes long.
Data: <P G > 50 14 05 47 FE 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001FE47066310, 16 bytes long.
Data: <( G > 28 14 05 47 FE 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001FE47061920, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{277} normal block at 0x000001FE47066090, 16 bytes long.
Data: < G > 00 14 05 47 FE 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001FE47051400, 320 bytes long.
Data: < ` G G > 90 60 06 47 FE 01 00 00 20 19 06 47 FE 01 00 00
{275} normal block at 0x000001FE47066630, 16 bytes long.
Data: < h G > E0 68 06 47 FE 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001FE47065960, 16 bytes long.
Data: < h G > B8 68 06 47 FE 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001FE47061620, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{272} normal block at 0x000001FE470661D0, 16 bytes long.
Data: < h G > 90 68 06 47 FE 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001FE470612C0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{270} normal block at 0x000001FE47065F50, 16 bytes long.
Data: < g G > D8 67 06 47 FE 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001FE47065910, 16 bytes long.
Data: < g G > B0 67 06 47 FE 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001FE470658C0, 16 bytes long.
Data: < g G > 88 67 06 47 FE 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001FE47066040, 16 bytes long.
Data: <`g G > 60 67 06 47 FE 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001FE47065C80, 16 bytes long.
Data: <8g G > 38 67 06 47 FE 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001FE47065A00, 16 bytes long.
Data: < g G > 10 67 06 47 FE 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001FE47066450, 16 bytes long.
Data: < G > D0 05 06 47 FE 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001FE470605D0, 40 bytes long.
Data: <Pd G 0 G > 50 64 06 47 FE 01 00 00 30 02 05 47 FE 01 00 00
{261} normal block at 0x000001FE470663B0, 16 bytes long.
Data: < f G > F0 66 06 47 FE 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001FE47066400, 16 bytes long.
Data: < f G > C8 66 06 47 FE 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001FE47060FC0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{258} normal block at 0x000001FE47065E10, 16 bytes long.
Data: < f G > A0 66 06 47 FE 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001FE470666A0, 992 bytes long.
Data: < ^ G G > 10 5E 06 47 FE 01 00 00 C0 0F 06 47 FE 01 00 00
{93} normal block at 0x000001FE47061560, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{92} normal block at 0x000001FE4705DCA0, 16 bytes long.
Data: < G > 00 C6 04 47 FE 01 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000001FE4704C600, 40 bytes long.
Data: < G ` G > A0 DC 05 47 FE 01 00 00 60 15 06 47 FE 01 00 00
{70} normal block at 0x000001FE4705CFD0, 16 bytes long.
Data: < > 80 EA D7 C6 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001FE4705D160, 16 bytes long.
Data: <@ > 40 E9 D7 C6 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001FE4705D750, 16 bytes long.
Data: < W > F8 57 D4 C6 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001FE4705D020, 16 bytes long.
Data: < W > D8 57 D4 C6 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001FE4705D570, 16 bytes long.
Data: <P > 50 04 D4 C6 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001FE4705D110, 16 bytes long.
Data: <0 > 30 04 D4 C6 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001FE4705DE30, 16 bytes long.
Data: < > E0 02 D4 C6 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001FE4705D610, 16 bytes long.
Data: < > 10 04 D4 C6 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001FE4705CF80, 16 bytes long.
Data: <p > 70 04 D4 C6 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001FE4705D7F0, 16 bytes long.
Data: < > 18 C0 D2 C6 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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