Task 38608094
| Name | p38_A19_A31_r0_5-QUICO_ATM_OpenFF_p38-0-6-RND5613_0 |
| Workunit | 31561513 |
| Created | 14 Apr 2026, 15:07:38 UTC |
| Sent | 14 Apr 2026, 15:12:57 UTC |
| Report deadline | 19 Apr 2026, 15:12:57 UTC |
| Received | 16 Apr 2026, 14:19:55 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 619020 |
| Run time | 9 hours 41 min 27 sec |
| CPU time | 9 hours 23 min 9 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 7,051.33 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 591.55 MB |
| Peak swap size | 6.68 GB |
| Peak disk usage | 4.40 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
17:29:43 (25588): wrapper (7.9.26016): starting
17:29:43 (25588): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A19_A31_0.pdb
QB_A19_A31_0.xml
QB_A19_A31.inpcrd
QB_A19_A31_input.yaml
QB_A19_A31.pdb
QB_A19_A31.prmtop
QB_A19_A31_sys.xml
run.bat
run.sh
17:29:45 (25588): Library/usr/bin/tar.exe exited; CPU time 0.015625
17:29:45 (25588): 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 'H:\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 'H:\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.
12:15:19 (15952): wrapper (7.9.26016): starting
12:15:19 (15952): 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 "H:\BOINC\slots\0\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849898} normal block at 0x0000027C9E2A8B90, 8 bytes long.
Data: < ' | > 00 00 27 9E 7C 02 00 00
..\lib\diagnostics_win.cpp(417) : {3848649} normal block at 0x0000027C9FF65680, 1080 bytes long.
Data: <(y > 28 79 00 00 CD CD CD CD 94 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000027C9E2B3140, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
11:29:55 (30876): wrapper (7.9.26016): starting
11:29:55 (30876): 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 "H:\BOINC\slots\0\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
16:19:15 (30876): C:/Windows/system32/cmd.exe exited; CPU time 17261.125000
16:19:15 (30876): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 bytes in 8 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: 311612312 bytes.
Dumping objects ->
{3849987} normal block at 0x0000023ECE950D10, 48 bytes long.
Data: <PATH=H:\BOINC\sl> 50 41 54 48 3D 48 3A 5C 42 4F 49 4E 43 5C 73 6C
{3849976} normal block at 0x0000023ECEA98210, 32 bytes long.
Data: <HOME=H:\BOINC\sl> 48 4F 4D 45 3D 48 3A 5C 42 4F 49 4E 43 5C 73 6C
{3849965} normal block at 0x0000023ECEA96B90, 32 bytes long.
Data: <TMP=H:\BOINC\slo> 54 4D 50 3D 48 3A 5C 42 4F 49 4E 43 5C 73 6C 6F
{3849954} normal block at 0x0000023ECEA96FB0, 32 bytes long.
Data: <TEMP=H:\BOINC\sl> 54 45 4D 50 3D 48 3A 5C 42 4F 49 4E 43 5C 73 6C
{3849943} normal block at 0x0000023ECEA96A70, 32 bytes long.
Data: <TMPDIR=H:\BOINC\> 54 4D 50 44 49 52 3D 48 3A 5C 42 4F 49 4E 43 5C
{3849912} normal block at 0x0000023ECE951410, 48 bytes long.
Data: <PATH=H:\BOINC\sl> 50 41 54 48 3D 48 3A 5C 42 4F 49 4E 43 5C 73 6C
{3849901} normal block at 0x0000023ECCE2FF60, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
..\api\boinc_api.cpp(309) : {3849898} normal block at 0x0000023ECCDD8DE0, 8 bytes long.
Data: < ÙÌ> > 00 00 D9 CC 3E 02 00 00
{3849261} normal block at 0x0000023ECCE2F4D0, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3848650} normal block at 0x0000023ECCDD8D90, 8 bytes long.
Data: <° ãÌ> > B0 15 E3 CC 3E 02 00 00
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000023ECCDE3410, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x0000023ECCDC6CF0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{299} normal block at 0x0000023ECCDE5210, 16 bytes long.
Data: <ø[ÞÌ> > F8 5B DE CC 3E 02 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x0000023ECCDE4E00, 16 bytes long.
Data: <Ð[ÞÌ> > D0 5B DE CC 3E 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x0000023ECCDDDF60, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{296} normal block at 0x0000023ECCDE4D60, 16 bytes long.
Data: <¨[ÞÌ> > A8 5B DE CC 3E 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000023ECCDE4810, 16 bytes long.
Data: < [ÞÌ> > 80 5B DE CC 3E 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000023ECCDE4CC0, 16 bytes long.
Data: <X[ÞÌ> > 58 5B DE CC 3E 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000023ECCDE4590, 16 bytes long.
Data: <0[ÞÌ> > 30 5B DE CC 3E 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000023ECCDDD140, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{291} normal block at 0x0000023ECCDE51C0, 16 bytes long.
Data: < þÝÌ> > 18 FE DD CC 3E 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000023ECCDDDAE0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{289} normal block at 0x0000023ECCDE4720, 16 bytes long.
Data: <ðýÝÌ> > F0 FD DD CC 3E 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000023ECCDE49F0, 16 bytes long.
Data: <ÈýÝÌ> > C8 FD DD CC 3E 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000023ECCDE4BD0, 16 bytes long.
Data: < ýÝÌ> > A0 FD DD CC 3E 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000023ECCDE4680, 16 bytes long.
Data: <xýÝÌ> > 78 FD DD CC 3E 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000023ECCDE50D0, 16 bytes long.
Data: <PýÝÌ> > 50 FD DD CC 3E 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000023ECCDE4400, 16 bytes long.
Data: <(ýÝÌ> > 28 FD DD CC 3E 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000023ECCDDD720, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{281} normal block at 0x0000023ECCDE4EA0, 16 bytes long.
Data: < ýÝÌ> > 00 FD DD CC 3E 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000023ECCDDFD00, 320 bytes long.
Data: < NÞÌ> ×ÝÌ> > A0 4E DE CC 3E 02 00 00 20 D7 DD CC 3E 02 00 00
{279} normal block at 0x0000023ECCDE4EF0, 16 bytes long.
Data: < [ÞÌ> > 10 5B DE CC 3E 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000023ECCDE4B30, 16 bytes long.
Data: <èZÞÌ> > E8 5A DE CC 3E 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000023ECCDDDD20, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{276} normal block at 0x0000023ECCDE4F40, 16 bytes long.
Data: <ÀZÞÌ> > C0 5A DE CC 3E 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000023ECCDDE380, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{274} normal block at 0x0000023ECCDE4B80, 16 bytes long.
Data: < ZÞÌ> > 08 5A DE CC 3E 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000023ECCDE49A0, 16 bytes long.
Data: <àYÞÌ> > E0 59 DE CC 3E 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000023ECCDE4950, 16 bytes long.
Data: <¸YÞÌ> > B8 59 DE CC 3E 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000023ECCDE45E0, 16 bytes long.
Data: < YÞÌ> > 90 59 DE CC 3E 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000023ECCDE4AE0, 16 bytes long.
Data: <hYÞÌ> > 68 59 DE CC 3E 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000023ECCDE4D10, 16 bytes long.
Data: <@YÞÌ> > 40 59 DE CC 3E 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000023ECCDE4860, 16 bytes long.
Data: <ÐÐÝÌ> > D0 D0 DD CC 3E 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000023ECCDDD0D0, 40 bytes long.
Data: <`HÞÌ> •Î> > 60 48 DE CC 3E 02 00 00 10 14 95 CE 3E 02 00 00
{265} normal block at 0x0000023ECCDE5120, 16 bytes long.
Data: < YÞÌ> > 20 59 DE CC 3E 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000023ECCDE4630, 16 bytes long.
Data: <øXÞÌ> > F8 58 DE CC 3E 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000023ECCDDDDE0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{262} normal block at 0x0000023ECCDE44F0, 16 bytes long.
Data: <ÐXÞÌ> > D0 58 DE CC 3E 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000023ECCDE58D0, 992 bytes long.
Data: <ðDÞÌ> àÝÝÌ> > F0 44 DE CC 3E 02 00 00 E0 DD DD CC 3E 02 00 00
{97} normal block at 0x0000023ECCDDDCC0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{96} normal block at 0x0000023ECCDD82F0, 16 bytes long.
Data: <ðÏÝÌ> > F0 CF DD CC 3E 02 00 00 00 00 00 00 00 00 00 00
{95} normal block at 0x0000023ECCDDCFF0, 40 bytes long.
Data: <ð‚ÝÌ> ÀÜÝÌ> > F0 82 DD CC 3E 02 00 00 C0 DC DD CC 3E 02 00 00
{74} normal block at 0x0000023ECCDD8C00, 16 bytes long.
Data: < ê= ÷ > 80 EA 3D 98 F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x0000023ECCDD87A0, 16 bytes long.
Data: <@é= ÷ > 40 E9 3D 98 F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x0000023ECCDD8070, 16 bytes long.
Data: <øW: ÷ > F8 57 3A 98 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000023ECCDD8700, 16 bytes long.
Data: <ØW: ÷ > D8 57 3A 98 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000023ECCDD8750, 16 bytes long.
Data: <P : ÷ > 50 04 3A 98 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000023ECCDD7F30, 16 bytes long.
Data: <0 : ÷ > 30 04 3A 98 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000023ECCDD81B0, 16 bytes long.
Data: <à : ÷ > E0 02 3A 98 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000023ECCDD86B0, 16 bytes long.
Data: < : ÷ > 10 04 3A 98 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000023ECCDD8D40, 16 bytes long.
Data: <p : ÷ > 70 04 3A 98 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000023ECCDD8CF0, 16 bytes long.
Data: < À8 ÷ > 18 C0 38 98 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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