Task 38612004
| Name | JNK1_A19_A14_r0_5-QUICO_ATM_OpenFF_JNK1-3-6-RND3159_0 |
| Workunit | 31564659 |
| Created | 16 Apr 2026, 1:55:51 UTC |
| Sent | 16 Apr 2026, 1:56:05 UTC |
| Report deadline | 21 Apr 2026, 1:56:05 UTC |
| Received | 16 Apr 2026, 17:41:59 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 651883 |
| Run time | 10 hours 14 min 30 sec |
| CPU time | 8 hours 11 min 14 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 14,907.64 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 709.68 MB |
| Peak swap size | 19.00 GB |
| Peak disk usage | 3.08 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
09:07:41 (17072): wrapper (7.9.26016): starting
09:07:41 (17072): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A19_A14_0.pdb
QB_A19_A14_0.xml
QB_A19_A14.inpcrd
QB_A19_A14_input.yaml
QB_A19_A14.pdb
QB_A19_A14.prmtop
QB_A19_A14_sys.xml
run.bat
run.sh
09:07:43 (17072): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:07:43 (17072): 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) : {3835114} normal block at 0x000000000051D580, 8 bytes long.
Data: < ( > 00 00 28 02 00 00 00 00
..\lib\diagnostics_win.cpp(417) : {3833952} normal block at 0x0000000002755920, 1080 bytes long.
Data: <PD > 50 44 00 00 CD CD CD CD AC 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000000000511BD0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
09:27:03 (14304): wrapper (7.9.26016): starting
09:27:03 (14304): 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
19:41:31 (14304): C:/Windows/system32/cmd.exe exited; CPU time 29474.687500
19:41:31 (14304): 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: 268082888 bytes.
Dumping objects ->
{1551} normal block at 0x0000000000494430, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1540} normal block at 0x0000000000494270, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1529} normal block at 0x00000000004944A0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1518} normal block at 0x0000000000494200, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1507} normal block at 0x0000000000494890, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1476} normal block at 0x0000000000480040, 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) : {1463} normal block at 0x0000000000495770, 8 bytes long.
Data: < ( > 00 00 28 02 00 00 00 00
{302} normal block at 0x0000000000495180, 8 bytes long.
Data: < aI > F0 61 49 00 00 00 00 00
{293} normal block at 0x000000000047ED80, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{292} normal block at 0x0000000000495C20, 16 bytes long.
Data: < `I > F8 60 49 00 00 00 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000000000495720, 16 bytes long.
Data: < `I > D0 60 49 00 00 00 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000000000490B20, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{289} normal block at 0x0000000000495BD0, 16 bytes long.
Data: < `I > A8 60 49 00 00 00 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000000000495AE0, 16 bytes long.
Data: < `I > 80 60 49 00 00 00 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000000000494EB0, 16 bytes long.
Data: <X`I > 58 60 49 00 00 00 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000000000495A90, 16 bytes long.
Data: <0`I > 30 60 49 00 00 00 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000000000494820, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{284} normal block at 0x0000000000495680, 16 bytes long.
Data: <( H > 28 13 48 00 00 00 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000000004906A0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{282} normal block at 0x0000000000495220, 16 bytes long.
Data: < H > 00 13 48 00 00 00 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000000000495040, 16 bytes long.
Data: < H > D8 12 48 00 00 00 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000000000495D10, 16 bytes long.
Data: < H > B0 12 48 00 00 00 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000000004952C0, 16 bytes long.
Data: < H > 88 12 48 00 00 00 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000000000495900, 16 bytes long.
Data: <` H > 60 12 48 00 00 00 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000000004959A0, 16 bytes long.
Data: <8 H > 38 12 48 00 00 00 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000000000490400, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{274} normal block at 0x0000000000495630, 16 bytes long.
Data: < H > 10 12 48 00 00 00 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000000000481210, 320 bytes long.
Data: <0VI I > 30 56 49 00 00 00 00 00 00 04 49 00 00 00 00 00
{272} normal block at 0x00000000004959F0, 16 bytes long.
Data: < `I > 10 60 49 00 00 00 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000000000494E10, 16 bytes long.
Data: < _I > E8 5F 49 00 00 00 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000000000490760, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{269} normal block at 0x00000000004955E0, 16 bytes long.
Data: < _I > C0 5F 49 00 00 00 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000000004903A0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{267} normal block at 0x0000000000495C70, 16 bytes long.
Data: < _I > 08 5F 49 00 00 00 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000000004958B0, 16 bytes long.
Data: < ^I > E0 5E 49 00 00 00 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000000000495400, 16 bytes long.
Data: < ^I > B8 5E 49 00 00 00 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000000000495860, 16 bytes long.
Data: < ^I > 90 5E 49 00 00 00 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000000000495810, 16 bytes long.
Data: <h^I > 68 5E 49 00 00 00 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000000004956D0, 16 bytes long.
Data: <@^I > 40 5E 49 00 00 00 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000000000495B80, 16 bytes long.
Data: <@GI > 40 47 49 00 00 00 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000000000494740, 40 bytes long.
Data: < [I @ H > 80 5B 49 00 00 00 00 00 40 00 48 00 00 00 00 00
{258} normal block at 0x00000000004951D0, 16 bytes long.
Data: < ^I > 20 5E 49 00 00 00 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000000000495B30, 16 bytes long.
Data: < ]I > F8 5D 49 00 00 00 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x0000000000490F40, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{255} normal block at 0x0000000000495950, 16 bytes long.
Data: < ]I > D0 5D 49 00 00 00 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x0000000000495DD0, 992 bytes long.
Data: <PYI @ I > 50 59 49 00 00 00 00 00 40 0F 49 00 00 00 00 00
{90} normal block at 0x0000000000490DC0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{89} normal block at 0x000000000048CEF0, 16 bytes long.
Data: < G > E0 DA 47 00 00 00 00 00 00 00 00 00 00 00 00 00
{88} normal block at 0x000000000047DAE0, 40 bytes long.
Data: < H I > F0 CE 48 00 00 00 00 00 C0 0D 49 00 00 00 00 00
{67} normal block at 0x000000000048CD60, 16 bytes long.
Data: < > 80 EA AA 84 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000000000048CC70, 16 bytes long.
Data: <@ > 40 E9 AA 84 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000000000048CC20, 16 bytes long.
Data: < W > F8 57 A7 84 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000000000048D2B0, 16 bytes long.
Data: < W > D8 57 A7 84 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000000000048CD10, 16 bytes long.
Data: <P > 50 04 A7 84 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000000000048D3F0, 16 bytes long.
Data: <0 > 30 04 A7 84 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000000000048CBD0, 16 bytes long.
Data: < > E0 02 A7 84 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000000000048D9E0, 16 bytes long.
Data: < > 10 04 A7 84 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000000000048D1C0, 16 bytes long.
Data: <p > 70 04 A7 84 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000000000048DA30, 16 bytes long.
Data: < > 18 C0 A5 84 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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