Task 38606516
| Name | MCL1_A20_A04_r0_3-QUICO_ATM_OpenFF_MCL1-0-6-RND6430_0 |
| Workunit | 31560299 |
| Created | 14 Apr 2026, 8:07:37 UTC |
| Sent | 14 Apr 2026, 8:18:18 UTC |
| Report deadline | 19 Apr 2026, 8:18:18 UTC |
| Received | 15 Apr 2026, 7:58:46 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 605006 |
| Run time | 3 hours 34 min 35 sec |
| CPU time | 3 hours 3 min 11 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 84,050.92 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 497.69 MB |
| Peak swap size | 12.83 GB |
| Peak disk usage | 2.89 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
23:31:16 (60708): wrapper (7.9.26016): starting
23:31:16 (60708): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A04_0.pdb
QB_A20_A04_0.xml
QB_A20_A04.inpcrd
QB_A20_A04_input.yaml
QB_A20_A04.pdb
QB_A20_A04.prmtop
QB_A20_A04_sys.xml
run.bat
run.sh
23:31:17 (60708): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:31:17 (60708): 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:\BOINC\005\slots\3\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:\BOINC\005\slots\3\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) : {3835157} normal block at 0x000001CA9EE7D970, 8 bytes long.
Data: < > 00 00 E4 9E CA 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833940} normal block at 0x000001CA9EE6D520, 1080 bytes long.
Data: < | > 84 D2 00 00 CD CD CD CD 7C 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {302} normal block at 0x000001CA9EE70660, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
08:48:18 (43868): wrapper (7.9.26016): starting
08:48:18 (43868): 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:\BOINC\005\slots\3\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
09:49:01 (43868): C:/Windows/system32/cmd.exe exited; CPU time 3185.234375
09:49:01 (43868): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 bytes in 8 Normal Blocks.
1144 bytes in 1 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 166496 bytes.
Total allocations: 110749088 bytes.
Dumping objects ->
{1601} normal block at 0x00000237B5F46410, 48 bytes long.
Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30
{1590} normal block at 0x00000237B5F411D0, 32 bytes long.
Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30
{1579} normal block at 0x00000237B5F41110, 32 bytes long.
Data: <TMP=c:\boinc\005> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 35
{1568} normal block at 0x00000237B5F40E70, 32 bytes long.
Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30
{1557} normal block at 0x00000237B5F40CF0, 32 bytes long.
Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C
{1526} normal block at 0x00000237B5F46560, 48 bytes long.
Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30
{1515} normal block at 0x00000237B5F2E660, 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) : {1512} normal block at 0x00000237B5F45740, 8 bytes long.
Data: < \ 7 > 00 00 5C B6 37 02 00 00
{898} normal block at 0x00000237B5F2E760, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{296} normal block at 0x00000237B5F449D0, 8 bytes long.
Data: < g 7 > E0 67 F4 B5 37 02 00 00
{287} normal block at 0x00000237B5F324C0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{286} normal block at 0x00000237B5F44CF0, 16 bytes long.
Data: < ^ 7 > D8 5E F4 B5 37 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000237B5F456A0, 16 bytes long.
Data: < ^ 7 > B0 5E F4 B5 37 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000237B5F40E10, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{283} normal block at 0x00000237B5F44AC0, 16 bytes long.
Data: < ^ 7 > 88 5E F4 B5 37 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000237B5F45600, 16 bytes long.
Data: <`^ 7 > 60 5E F4 B5 37 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000237B5F45330, 16 bytes long.
Data: <8^ 7 > 38 5E F4 B5 37 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000237B5F454C0, 16 bytes long.
Data: < ^ 7 > 10 5E F4 B5 37 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000237B5F46480, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{278} normal block at 0x00000237B5F44A20, 16 bytes long.
Data: < 7 > B8 EB F2 B5 37 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000237B5F40A50, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{276} normal block at 0x00000237B5F44A70, 16 bytes long.
Data: < 7 > 90 EB F2 B5 37 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000237B5F44980, 16 bytes long.
Data: <h 7 > 68 EB F2 B5 37 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000237B5F45470, 16 bytes long.
Data: <@ 7 > 40 EB F2 B5 37 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000237B5F452E0, 16 bytes long.
Data: < 7 > 18 EB F2 B5 37 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000237B5F455B0, 16 bytes long.
Data: < 7 > F0 EA F2 B5 37 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000237B5F44C50, 16 bytes long.
Data: < 7 > C8 EA F2 B5 37 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000237B5F40D50, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{268} normal block at 0x00000237B5F45560, 16 bytes long.
Data: < 7 > A0 EA F2 B5 37 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000237B5F2EAA0, 320 bytes long.
Data: <`U 7 P 7 > 60 55 F4 B5 37 02 00 00 50 0D F4 B5 37 02 00 00
{266} normal block at 0x00000237B5F44930, 16 bytes long.
Data: < ] 7 > F0 5D F4 B5 37 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000237B5F44D90, 16 bytes long.
Data: < ] 7 > C8 5D F4 B5 37 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000237B5F40F90, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{263} normal block at 0x00000237B5F45650, 16 bytes long.
Data: < ] 7 > A0 5D F4 B5 37 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000237B5F40690, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{261} normal block at 0x00000237B5F44E30, 16 bytes long.
Data: < \ 7 > E8 5C F4 B5 37 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000237B5F448E0, 16 bytes long.
Data: < \ 7 > C0 5C F4 B5 37 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000237B5F44C00, 16 bytes long.
Data: < \ 7 > 98 5C F4 B5 37 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x00000237B5F44F70, 16 bytes long.
Data: <p\ 7 > 70 5C F4 B5 37 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x00000237B5F44CA0, 16 bytes long.
Data: <H\ 7 > 48 5C F4 B5 37 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x00000237B5F45380, 16 bytes long.
Data: < \ 7 > 20 5C F4 B5 37 02 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x00000237B5F44B10, 16 bytes long.
Data: <0 7 > 30 01 F3 B5 37 02 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x00000237B5F30130, 40 bytes long.
Data: < K 7 `e 7 > 10 4B F4 B5 37 02 00 00 60 65 F4 B5 37 02 00 00
{252} normal block at 0x00000237B5F44BB0, 16 bytes long.
Data: < \ 7 > 00 5C F4 B5 37 02 00 00 00 00 00 00 00 00 00 00
{251} normal block at 0x00000237B5F44890, 16 bytes long.
Data: < [ 7 > D8 5B F4 B5 37 02 00 00 00 00 00 00 00 00 00 00
{250} normal block at 0x00000237B5F41050, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{249} normal block at 0x00000237B5F45510, 16 bytes long.
Data: < [ 7 > B0 5B F4 B5 37 02 00 00 00 00 00 00 00 00 00 00
{248} normal block at 0x00000237B5F45BB0, 992 bytes long.
Data: < U 7 P 7 > 10 55 F4 B5 37 02 00 00 50 10 F4 B5 37 02 00 00
{84} normal block at 0x00000237B5F40ED0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{83} normal block at 0x00000237B5F3D5B0, 16 bytes long.
Data: < 7 > A0 BE F2 B5 37 02 00 00 00 00 00 00 00 00 00 00
{82} normal block at 0x00000237B5F2BEA0, 40 bytes long.
Data: < 7 7 > B0 D5 F3 B5 37 02 00 00 D0 0E F4 B5 37 02 00 00
{61} normal block at 0x00000237B5F3D600, 16 bytes long.
Data: < R > 80 EA 03 52 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000237B5F3D790, 16 bytes long.
Data: <@ R > 40 E9 03 52 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x00000237B5F3D9C0, 16 bytes long.
Data: < W R > F8 57 00 52 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x00000237B5F3D560, 16 bytes long.
Data: < W R > D8 57 00 52 F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x00000237B5F3D3D0, 16 bytes long.
Data: <P R > 50 04 00 52 F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x00000237B5F3CF20, 16 bytes long.
Data: <0 R > 30 04 00 52 F7 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x00000237B5F3DB50, 16 bytes long.
Data: < R > E0 02 00 52 F7 7F 00 00 00 00 00 00 00 00 00 00
{54} normal block at 0x00000237B5F3D510, 16 bytes long.
Data: < R > 10 04 00 52 F7 7F 00 00 00 00 00 00 00 00 00 00
{53} normal block at 0x00000237B5F3D740, 16 bytes long.
Data: <p R > 70 04 00 52 F7 7F 00 00 00 00 00 00 00 00 00 00
{52} normal block at 0x00000237B5F3D4C0, 16 bytes long.
Data: < Q > 18 C0 FE 51 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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