Task 38613247
| Name | MCL1_A38_A24_r0_2-QUICO_ATM_OpenFF_MCL1-4-6-RND6165_0 |
| Workunit | 31565762 |
| Created | 16 Apr 2026, 17:40:31 UTC |
| Sent | 16 Apr 2026, 17:40:35 UTC |
| Report deadline | 21 Apr 2026, 17:40:35 UTC |
| Received | 17 Apr 2026, 13:07:54 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 593980 |
| Run time | 3 hours 24 min 15 sec |
| CPU time | 3 hours 17 min 6 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 21,379.85 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 461.01 MB |
| Peak swap size | 3.52 GB |
| Peak disk usage | 2.91 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
19:43:21 (1752): wrapper (7.9.26016): starting
19:43:21 (1752): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A38_A24_0.pdb
QB_A38_A24_0.xml
QB_A38_A24.inpcrd
QB_A38_A24_input.yaml
QB_A38_A24.pdb
QB_A38_A24.prmtop
QB_A38_A24_sys.xml
run.bat
run.sh
19:43:23 (1752): Library/usr/bin/tar.exe exited; CPU time 0.015625
19:43:23 (1752): 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 'F:\BOINC\slots\1\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 'F:\BOINC\slots\1\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.
14:11:05 (25560): wrapper (7.9.26016): starting
14:11:05 (25560): 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 "F:\BOINC\slots\1\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
15:07:33 (25560): C:/Windows/system32/cmd.exe exited; CPU time 3211.109375
15:07:33 (25560): called boinc_finish(0)
0 bytes in 0 Free Blocks.
176 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: 58795232 bytes.
Dumping objects ->
{1609} normal block at 0x000002170A5E0FC0, 48 bytes long.
Data: <PATH=F:\BOINC\sl> 50 41 54 48 3D 46 3A 5C 42 4F 49 4E 43 5C 73 6C
{1598} normal block at 0x000002170A5D0E00, 32 bytes long.
Data: <HOME=F:\BOINC\sl> 48 4F 4D 45 3D 46 3A 5C 42 4F 49 4E 43 5C 73 6C
{1587} normal block at 0x000002170A5CFFC0, 32 bytes long.
Data: <TMP=F:\BOINC\slo> 54 4D 50 3D 46 3A 5C 42 4F 49 4E 43 5C 73 6C 6F
{1576} normal block at 0x000002170A5D0D40, 32 bytes long.
Data: <TEMP=F:\BOINC\sl> 54 45 4D 50 3D 46 3A 5C 42 4F 49 4E 43 5C 73 6C
{1565} normal block at 0x000002170A5D0C20, 32 bytes long.
Data: <TMPDIR=F:\BOINC\> 54 4D 50 44 49 52 3D 46 3A 5C 42 4F 49 4E 43 5C
{1534} normal block at 0x000002170A5E12D0, 48 bytes long.
Data: <PATH=F:\BOINC\sl> 50 41 54 48 3D 46 3A 5C 42 4F 49 4E 43 5C 73 6C
..\api\boinc_api.cpp(309) : {1521} normal block at 0x000002170A5CEBB0, 8 bytes long.
Data: < > 00 00 82 0A 17 02 00 00
{307} normal block at 0x000002170A5CEB60, 8 bytes long.
Data: < \ > C0 F6 5C 0A 17 02 00 00
{298} normal block at 0x000002170A5DF860, 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 0x000002170A5CF0B0, 16 bytes long.
Data: < ] > D8 CE 5D 0A 17 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000002170A5CF470, 16 bytes long.
Data: < ] > B0 CE 5D 0A 17 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000002170A5BE5D0, 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 0x000002170A5CEF70, 16 bytes long.
Data: < ] > 88 CE 5D 0A 17 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000002170A5CEE80, 16 bytes long.
Data: <` ] > 60 CE 5D 0A 17 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000002170A5CEC00, 16 bytes long.
Data: <8 ] > 38 CE 5D 0A 17 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002170A5CF5B0, 16 bytes long.
Data: < ] > 10 CE 5D 0A 17 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002170A5E10A0, 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 0x000002170A5CF420, 16 bytes long.
Data: < ] > 98 CA 5D 0A 17 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002170A5D0380, 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 0x000002170A5CF3D0, 16 bytes long.
Data: <p ] > 70 CA 5D 0A 17 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002170A5CF380, 16 bytes long.
Data: <H ] > 48 CA 5D 0A 17 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002170A5CEA20, 16 bytes long.
Data: < ] > 20 CA 5D 0A 17 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002170A5CF290, 16 bytes long.
Data: < ] > F8 C9 5D 0A 17 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002170A5CEED0, 16 bytes long.
Data: < ] > D0 C9 5D 0A 17 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002170A5CF240, 16 bytes long.
Data: < ] > A8 C9 5D 0A 17 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002170A5D0140, 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 0x000002170A5CEF20, 16 bytes long.
Data: < ] > 80 C9 5D 0A 17 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002170A5DC980, 320 bytes long.
Data: < \ @ ] > 20 EF 5C 0A 17 02 00 00 40 01 5D 0A 17 02 00 00
{277} normal block at 0x000002170A5CE750, 16 bytes long.
Data: < ] > F0 CD 5D 0A 17 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002170A5CEB10, 16 bytes long.
Data: < ] > C8 CD 5D 0A 17 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002170A5D0AA0, 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 0x000002170A5CF330, 16 bytes long.
Data: < ] > A0 CD 5D 0A 17 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002170A5D0320, 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 0x000002170A5CF1F0, 16 bytes long.
Data: < ] > E8 CC 5D 0A 17 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002170A5CF150, 16 bytes long.
Data: < ] > C0 CC 5D 0A 17 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002170A5CECA0, 16 bytes long.
Data: < ] > 98 CC 5D 0A 17 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002170A5CF560, 16 bytes long.
Data: <p ] > 70 CC 5D 0A 17 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002170A5CEDE0, 16 bytes long.
Data: <H ] > 48 CC 5D 0A 17 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002170A5CE7F0, 16 bytes long.
Data: < ] > 20 CC 5D 0A 17 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002170A5CE700, 16 bytes long.
Data: < ^ > E0 0E 5E 0A 17 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002170A5E0EE0, 40 bytes long.
Data: < \ ^ > 00 E7 5C 0A 17 02 00 00 D0 12 5E 0A 17 02 00 00
{263} normal block at 0x000002170A5CF2E0, 16 bytes long.
Data: < ] > 00 CC 5D 0A 17 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002170A5CEAC0, 16 bytes long.
Data: < ] > D8 CB 5D 0A 17 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002170A5CFF60, 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 0x000002170A5CF4C0, 16 bytes long.
Data: < ] > B0 CB 5D 0A 17 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000002170A5DCBB0, 992 bytes long.
Data: < \ ` \ > C0 F4 5C 0A 17 02 00 00 60 FF 5C 0A 17 02 00 00
{95} normal block at 0x000002170A5D0080, 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 0x000002170A5E0B00, 16 bytes long.
Data: <P ^ > 50 0F 5E 0A 17 02 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x000002170A5E0F50, 40 bytes long.
Data: < ^ ] > 00 0B 5E 0A 17 02 00 00 80 00 5D 0A 17 02 00 00
{72} normal block at 0x000002170A5E0600, 16 bytes long.
Data: < 1 > 80 EA 8B 31 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000002170A5E01F0, 16 bytes long.
Data: <@ 1 > 40 E9 8B 31 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000002170A5E0240, 16 bytes long.
Data: < W 1 > F8 57 88 31 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002170A5DFF20, 16 bytes long.
Data: < W 1 > D8 57 88 31 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002170A5E0150, 16 bytes long.
Data: <P 1 > 50 04 88 31 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002170A5DFE80, 16 bytes long.
Data: <0 1 > 30 04 88 31 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002170A5DFD90, 16 bytes long.
Data: < 1 > E0 02 88 31 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002170A5DFD40, 16 bytes long.
Data: < 1 > 10 04 88 31 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002170A5DFCF0, 16 bytes long.
Data: <p 1 > 70 04 88 31 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002170A5DFED0, 16 bytes long.
Data: < 1 > 18 C0 86 31 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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