Task 38615925
| Name | JNK1_A02_A11_r0_2-QUICO_ATM_OpenFF_JNK1-2-6-RND9326_2 |
| Workunit | 31565720 |
| Created | 17 Apr 2026, 17:50:03 UTC |
| Sent | 17 Apr 2026, 18:04:09 UTC |
| Report deadline | 22 Apr 2026, 18:04:09 UTC |
| Received | 18 Apr 2026, 18:37:25 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 603594 |
| Run time | 2 hours 44 min 24 sec |
| CPU time | 2 hours 44 min 24 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 44,487.68 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 647.59 MB |
| Peak swap size | 6.94 GB |
| Peak disk usage | 3.08 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
23:05:48 (34532): wrapper (7.9.26016): starting
23:05:48 (34532): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A11_0.pdb
QB_A02_A11_0.xml
QB_A02_A11.inpcrd
QB_A02_A11_input.yaml
QB_A02_A11.pdb
QB_A02_A11.prmtop
QB_A02_A11_sys.xml
run.bat
run.sh
23:05:49 (34532): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:05:49 (34532): 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) : {3835479} normal block at 0x00000165B22BE430, 8 bytes long.
Data: < t e > 00 00 74 B2 65 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833968} normal block at 0x00000165B239EB70, 1080 bytes long.
Data: < [ > 20 5B 00 00 CD CD CD CD A8 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x00000165B22B1940, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
01:03:19 (3940): wrapper (7.9.26016): starting
01:03:19 (3940): 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.
10:50:17 (20996): wrapper (7.9.26016): starting
10:50:17 (20996): 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) : {1820} normal block at 0x000001B096006730, 8 bytes long.
Data: < I > 00 00 49 96 B0 01 00 00
..\lib\diagnostics_win.cpp(417) : {309} normal block at 0x000001B096006F30, 1080 bytes long.
Data: < t > 04 74 00 00 CD CD CD CD A4 01 00 00 00 00 00 00
Object dump complete.
11:53:45 (9988): wrapper (7.9.26016): starting
11:53:45 (9988): 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
14:36:53 (9988): C:/Windows/system32/cmd.exe exited; CPU time 9864.734375
14:36:53 (9988): 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: 200274838 bytes.
Dumping objects ->
{1908} normal block at 0x00000197157F29F0, 48 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{1897} normal block at 0x00000197157F27C0, 48 bytes long.
Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{1886} normal block at 0x00000197157F2440, 48 bytes long.
Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61
{1875} normal block at 0x00000197157F2590, 48 bytes long.
Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{1864} normal block at 0x00000197157F23D0, 48 bytes long.
Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61
{1833} normal block at 0x00000197157F6710, 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) : {1820} normal block at 0x00000197157F7350, 8 bytes long.
Data: < > 00 00 20 17 97 01 00 00
{310} normal block at 0x00000197157F7260, 8 bytes long.
Data: < } > A0 7D 7F 15 97 01 00 00
{301} normal block at 0x00000197157E2B00, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{300} normal block at 0x00000197157F6900, 16 bytes long.
Data: < | > A8 7C 7F 15 97 01 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x00000197157F68B0, 16 bytes long.
Data: < | > 80 7C 7F 15 97 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x00000197157F0AA0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{297} normal block at 0x00000197157F7670, 16 bytes long.
Data: <X| > 58 7C 7F 15 97 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x00000197157F6810, 16 bytes long.
Data: <0| > 30 7C 7F 15 97 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x00000197157F7080, 16 bytes long.
Data: < | > 08 7C 7F 15 97 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000197157F73F0, 16 bytes long.
Data: < { > E0 7B 7F 15 97 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000197157F2A60, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{292} normal block at 0x00000197157F75D0, 16 bytes long.
Data: < f > A8 66 7F 15 97 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000197157F0D40, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{290} normal block at 0x00000197157F7580, 16 bytes long.
Data: < f > 80 66 7F 15 97 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000197157F6860, 16 bytes long.
Data: <Xf > 58 66 7F 15 97 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000197157F7530, 16 bytes long.
Data: <0f > 30 66 7F 15 97 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000197157F74E0, 16 bytes long.
Data: < f > 08 66 7F 15 97 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000197157F6F40, 16 bytes long.
Data: < e > E0 65 7F 15 97 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000197157F6D10, 16 bytes long.
Data: < e > B8 65 7F 15 97 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000197157F0500, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{282} normal block at 0x00000197157F76C0, 16 bytes long.
Data: < e > 90 65 7F 15 97 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000197157F6590, 320 bytes long.
Data: < v > C0 76 7F 15 97 01 00 00 00 05 7F 15 97 01 00 00
{280} normal block at 0x00000197157F6EF0, 16 bytes long.
Data: < { > C0 7B 7F 15 97 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000197157F7620, 16 bytes long.
Data: < { > 98 7B 7F 15 97 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000197157F0560, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{277} normal block at 0x00000197157F7120, 16 bytes long.
Data: <p{ > 70 7B 7F 15 97 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000197157F0A40, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{275} normal block at 0x00000197157F7440, 16 bytes long.
Data: < z > B8 7A 7F 15 97 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000197157F7760, 16 bytes long.
Data: < z > 90 7A 7F 15 97 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000197157F6DB0, 16 bytes long.
Data: <hz > 68 7A 7F 15 97 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000197157F6CC0, 16 bytes long.
Data: <@z > 40 7A 7F 15 97 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000197157F73A0, 16 bytes long.
Data: < z > 18 7A 7F 15 97 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000197157F6C70, 16 bytes long.
Data: < y > F0 79 7F 15 97 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000197157F6BD0, 16 bytes long.
Data: <P' > 50 27 7F 15 97 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000197157F2750, 40 bytes long.
Data: < k g > D0 6B 7F 15 97 01 00 00 10 67 7F 15 97 01 00 00
{266} normal block at 0x00000197157F6EA0, 16 bytes long.
Data: < y > D0 79 7F 15 97 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000197157F6E50, 16 bytes long.
Data: < y > A8 79 7F 15 97 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000197157F06E0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{263} normal block at 0x00000197157F6B30, 16 bytes long.
Data: < y > 80 79 7F 15 97 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000197157F7980, 992 bytes long.
Data: <0k > 30 6B 7F 15 97 01 00 00 E0 06 7F 15 97 01 00 00
{98} normal block at 0x00000197157F0980, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{97} normal block at 0x00000197157EEC70, 16 bytes long.
Data: < ) > 80 29 7F 15 97 01 00 00 00 00 00 00 00 00 00 00
{96} normal block at 0x00000197157F2980, 40 bytes long.
Data: <p ~ > 70 EC 7E 15 97 01 00 00 80 09 7F 15 97 01 00 00
{75} normal block at 0x00000197157EE720, 16 bytes long.
Data: < \% > 80 EA 5C 25 F7 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x00000197157EE270, 16 bytes long.
Data: <@ \% > 40 E9 5C 25 F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x00000197157EE900, 16 bytes long.
Data: < WY% > F8 57 59 25 F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x00000197157EE3B0, 16 bytes long.
Data: < WY% > D8 57 59 25 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x00000197157EE2C0, 16 bytes long.
Data: <P Y% > 50 04 59 25 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x00000197157EDFF0, 16 bytes long.
Data: <0 Y% > 30 04 59 25 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000197157EE630, 16 bytes long.
Data: < Y% > E0 02 59 25 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000197157EEC20, 16 bytes long.
Data: < Y% > 10 04 59 25 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000197157EE4F0, 16 bytes long.
Data: <p Y% > 70 04 59 25 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000197157EE5E0, 16 bytes long.
Data: < W% > 18 C0 57 25 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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