Task 38628570
| Name | JNK1_RE_A16_A09_r0_1-QUICO_ATM_OpenFF23_NAGL_JNK1_RE-1-6-RND9840_0 |
| Workunit | 31578189 |
| Created | 24 Apr 2026, 19:57:21 UTC |
| Sent | 24 Apr 2026, 19:57:50 UTC |
| Report deadline | 29 Apr 2026, 19:57:50 UTC |
| Received | 25 Apr 2026, 0:59:49 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 652232 |
| Run time | 3 hours 59 min 43 sec |
| CPU time | 3 hours 48 min 7 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 29,153.91 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 666.84 MB |
| Peak swap size | 8.38 GB |
| Peak disk usage | 3.14 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
22:02:29 (26600): wrapper (7.9.26016): starting
22:02:29 (26600): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A09_0.pdb
QB_A16_A09_0.xml
QB_A16_A09.inpcrd
QB_A16_A09_input.yaml
QB_A16_A09.pdb
QB_A16_A09.prmtop
QB_A16_A09_sys.xml
run.bat
run.sh
22:02:32 (26600): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:02:32 (26600): 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\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 'C:\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) : {3835159} normal block at 0x000002033CABDA00, 8 bytes long.
Data: < < > 00 00 E8 3C 03 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833962} normal block at 0x000002033CAAD9E0, 1080 bytes long.
Data: <|W > 7C 57 00 00 CD CD CD CD 00 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000002033CAB1690, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
22:59:29 (11104): wrapper (7.9.26016): starting
22:59:29 (11104): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\2\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
02:59:11 (11104): C:/Windows/system32/cmd.exe exited; CPU time 13687.453125
02:59:11 (11104): 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: 288936542 bytes.
Dumping objects ->
{1591} normal block at 0x00000232888754D0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1580} normal block at 0x0000023288874F90, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1569} normal block at 0x00000232888751C0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1558} normal block at 0x00000232888753F0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1547} normal block at 0x0000023288875150, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1516} normal block at 0x000002328885FCD0, 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) : {1503} normal block at 0x0000023288875F40, 8 bytes long.
Data: < 2 > 00 00 81 88 32 02 00 00
{307} normal block at 0x0000023288875D10, 8 bytes long.
Data: < o 2 > 10 6F 87 88 32 02 00 00
{298} normal block at 0x00000232888628B0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{297} normal block at 0x00000232888768F0, 16 bytes long.
Data: < n 2 > 18 6E 87 88 32 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000023288876440, 16 bytes long.
Data: < m 2 > F0 6D 87 88 32 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x00000232888718A0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{294} normal block at 0x0000023288875CC0, 16 bytes long.
Data: < m 2 > C8 6D 87 88 32 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000023288875C70, 16 bytes long.
Data: < m 2 > A0 6D 87 88 32 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000023288876800, 16 bytes long.
Data: <xm 2 > 78 6D 87 88 32 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000023288876670, 16 bytes long.
Data: <Pm 2 > 50 6D 87 88 32 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000232888752A0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{289} normal block at 0x00000232888767B0, 16 bytes long.
Data: <x+ 2 > 78 2B 86 88 32 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000023288871000, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{287} normal block at 0x0000023288875C20, 16 bytes long.
Data: <P+ 2 > 50 2B 86 88 32 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000232888762B0, 16 bytes long.
Data: <(+ 2 > 28 2B 86 88 32 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000023288876990, 16 bytes long.
Data: < + 2 > 00 2B 86 88 32 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000023288875BD0, 16 bytes long.
Data: < * 2 > D8 2A 86 88 32 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000023288876A30, 16 bytes long.
Data: < * 2 > B0 2A 86 88 32 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000023288875B30, 16 bytes long.
Data: < * 2 > 88 2A 86 88 32 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000023288871360, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{279} normal block at 0x0000023288876350, 16 bytes long.
Data: <`* 2 > 60 2A 86 88 32 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000023288862A60, 320 bytes long.
Data: <Pc 2 ` 2 > 50 63 87 88 32 02 00 00 60 13 87 88 32 02 00 00
{277} normal block at 0x00000232888769E0, 16 bytes long.
Data: <0m 2 > 30 6D 87 88 32 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000023288876210, 16 bytes long.
Data: < m 2 > 08 6D 87 88 32 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000023288871F00, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{274} normal block at 0x0000023288875E50, 16 bytes long.
Data: < l 2 > E0 6C 87 88 32 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000023288871840, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{272} normal block at 0x0000023288875B80, 16 bytes long.
Data: <(l 2 > 28 6C 87 88 32 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000023288876760, 16 bytes long.
Data: < l 2 > 00 6C 87 88 32 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000023288876260, 16 bytes long.
Data: < k 2 > D8 6B 87 88 32 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000232888768A0, 16 bytes long.
Data: < k 2 > B0 6B 87 88 32 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000232888761C0, 16 bytes long.
Data: < k 2 > 88 6B 87 88 32 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000023288875E00, 16 bytes long.
Data: <`k 2 > 60 6B 87 88 32 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000232888766C0, 16 bytes long.
Data: < V 2 > 20 56 87 88 32 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000023288875620, 40 bytes long.
Data: < f 2 2 > C0 66 87 88 32 02 00 00 D0 FC 85 88 32 02 00 00
{263} normal block at 0x0000023288876170, 16 bytes long.
Data: <@k 2 > 40 6B 87 88 32 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000023288876710, 16 bytes long.
Data: < k 2 > 18 6B 87 88 32 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000023288871EA0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{260} normal block at 0x0000023288876120, 16 bytes long.
Data: < j 2 > F0 6A 87 88 32 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000023288876AF0, 992 bytes long.
Data: < a 2 2 > 20 61 87 88 32 02 00 00 A0 1E 87 88 32 02 00 00
{95} normal block at 0x0000023288871960, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{94} normal block at 0x000002328886DBB0, 16 bytes long.
Data: < 2 > B0 D5 85 88 32 02 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x000002328885D5B0, 40 bytes long.
Data: < 2 ` 2 > B0 DB 86 88 32 02 00 00 60 19 87 88 32 02 00 00
{72} normal block at 0x000002328886D2F0, 16 bytes long.
Data: < > 80 EA A4 0A F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000002328886E240, 16 bytes long.
Data: <@ > 40 E9 A4 0A F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000002328886D660, 16 bytes long.
Data: < W > F8 57 A1 0A F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002328886DB10, 16 bytes long.
Data: < W > D8 57 A1 0A F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002328886E1F0, 16 bytes long.
Data: <P > 50 04 A1 0A F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002328886D8E0, 16 bytes long.
Data: <0 > 30 04 A1 0A F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002328886DF20, 16 bytes long.
Data: < > E0 02 A1 0A F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002328886D5C0, 16 bytes long.
Data: < > 10 04 A1 0A F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002328886DB60, 16 bytes long.
Data: <p > 70 04 A1 0A F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002328886D340, 16 bytes long.
Data: < > 18 C0 9F 0A F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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