Task 38611101
| Name | MCL1_A26_A35_r0_5-QUICO_ATM_OpenFF_MCL1-4-6-RND1755_0 |
| Workunit | 31563886 |
| Created | 15 Apr 2026, 16:02:07 UTC |
| Sent | 15 Apr 2026, 16:02:10 UTC |
| Report deadline | 20 Apr 2026, 16:02:10 UTC |
| Received | 16 Apr 2026, 15:27:02 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 651090 |
| Run time | 3 hours 47 min 49 sec |
| CPU time | 3 hours 47 min 49 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 11,343.27 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 519.93 MB |
| Peak swap size | 24.58 GB |
| Peak disk usage | 2.92 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
12:51:33 (30468): wrapper (7.9.26016): starting
12:51:33 (30468): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A35_0.pdb
QB_A26_A35_0.xml
QB_A26_A35.inpcrd
QB_A26_A35_input.yaml
QB_A26_A35.pdb
QB_A26_A35.prmtop
QB_A26_A35_sys.xml
run.bat
run.sh
12:51:34 (30468): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:51:34 (30468): 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.
14:50:35 (28024): wrapper (7.9.26016): starting
14:50:35 (28024): 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
17:25:49 (28024): C:/Windows/system32/cmd.exe exited; CPU time 10110.671875
17:25:49 (28024): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 0 bytes.
Total allocations: 135729824 bytes.
Dumping objects ->
{1575} normal block at 0x0000022F47D94CC0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1564} normal block at 0x0000022F47D94780, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1553} normal block at 0x0000022F47D94DA0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1542} normal block at 0x0000022F47D94C50, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1531} normal block at 0x0000022F47D94E80, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1500} normal block at 0x0000022F47D81410, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1489} normal block at 0x0000022F47D7E5F0, 102 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) : {1486} normal block at 0x0000022F47D95F70, 8 bytes long.
Data: < 5H/ > 00 00 35 48 2F 02 00 00
{889} normal block at 0x0000022F47D81360, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{311} normal block at 0x0000022F47D96150, 8 bytes long.
Data: < i G/ > A0 69 D9 47 2F 02 00 00
{302} normal block at 0x0000022F47D7F260, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{301} normal block at 0x0000022F47D962E0, 16 bytes long.
Data: < h G/ > A8 68 D9 47 2F 02 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x0000022F47D96100, 16 bytes long.
Data: < h G/ > 80 68 D9 47 2F 02 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x0000022F47D90050, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{298} normal block at 0x0000022F47D95750, 16 bytes long.
Data: <Xh G/ > 58 68 D9 47 2F 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x0000022F47D96010, 16 bytes long.
Data: <0h G/ > 30 68 D9 47 2F 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000022F47D96510, 16 bytes long.
Data: < h G/ > 08 68 D9 47 2F 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000022F47D95A20, 16 bytes long.
Data: < g G/ > E0 67 D9 47 2F 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000022F47D94E10, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{293} normal block at 0x0000022F47D95ED0, 16 bytes long.
Data: < G/ > E8 0E D8 47 2F 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000022F47D8FC30, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{291} normal block at 0x0000022F47D964C0, 16 bytes long.
Data: < G/ > C0 0E D8 47 2F 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000022F47D95E80, 16 bytes long.
Data: < G/ > 98 0E D8 47 2F 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000022F47D95DE0, 16 bytes long.
Data: <p G/ > 70 0E D8 47 2F 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000022F47D95D40, 16 bytes long.
Data: <H G/ > 48 0E D8 47 2F 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000022F47D95B10, 16 bytes long.
Data: < G/ > 20 0E D8 47 2F 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000022F47D95980, 16 bytes long.
Data: < G/ > F8 0D D8 47 2F 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000022F47D8F9F0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{283} normal block at 0x0000022F47D95CF0, 16 bytes long.
Data: < G/ > D0 0D D8 47 2F 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000022F47D80DD0, 320 bytes long.
Data: < \ G/ G/ > F0 5C D9 47 2F 02 00 00 F0 F9 D8 47 2F 02 00 00
{281} normal block at 0x0000022F47D960B0, 16 bytes long.
Data: < g G/ > C0 67 D9 47 2F 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000022F47D95CA0, 16 bytes long.
Data: < g G/ > 98 67 D9 47 2F 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000022F47D8F870, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{278} normal block at 0x0000022F47D96470, 16 bytes long.
Data: <pg G/ > 70 67 D9 47 2F 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000022F47D8F990, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{276} normal block at 0x0000022F47D96420, 16 bytes long.
Data: < f G/ > B8 66 D9 47 2F 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000022F47D963D0, 16 bytes long.
Data: < f G/ > 90 66 D9 47 2F 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000022F47D96060, 16 bytes long.
Data: <hf G/ > 68 66 D9 47 2F 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000022F47D95840, 16 bytes long.
Data: <@f G/ > 40 66 D9 47 2F 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000022F47D961F0, 16 bytes long.
Data: < f G/ > 18 66 D9 47 2F 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000022F47D95A70, 16 bytes long.
Data: < e G/ > F0 65 D9 47 2F 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000022F47D95BB0, 16 bytes long.
Data: < J G/ > 90 4A D9 47 2F 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000022F47D94A90, 40 bytes long.
Data: < [ G/ G/ > B0 5B D9 47 2F 02 00 00 10 14 D8 47 2F 02 00 00
{267} normal block at 0x0000022F47D95E30, 16 bytes long.
Data: < e G/ > D0 65 D9 47 2F 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000022F47D95C00, 16 bytes long.
Data: < e G/ > A8 65 D9 47 2F 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000022F47D8FF90, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{264} normal block at 0x0000022F47D95AC0, 16 bytes long.
Data: < e G/ > 80 65 D9 47 2F 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000022F47D96580, 992 bytes long.
Data: < Z G/ G/ > C0 5A D9 47 2F 02 00 00 90 FF D8 47 2F 02 00 00
{99} normal block at 0x0000022F47D8FF30, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{98} normal block at 0x0000022F47D8DDA0, 16 bytes long.
Data: < I G/ > B0 49 D9 47 2F 02 00 00 00 00 00 00 00 00 00 00
{97} normal block at 0x0000022F47D949B0, 40 bytes long.
Data: < G/ 0 G/ > A0 DD D8 47 2F 02 00 00 30 FF D8 47 2F 02 00 00
{76} normal block at 0x0000022F47D8D8A0, 16 bytes long.
Data: < z > 80 EA C6 7A F6 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x0000022F47D8D850, 16 bytes long.
Data: <@ z > 40 E9 C6 7A F6 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x0000022F47D8D3A0, 16 bytes long.
Data: < W z > F8 57 C3 7A F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x0000022F47D8D1C0, 16 bytes long.
Data: < W z > D8 57 C3 7A F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x0000022F47D8D6C0, 16 bytes long.
Data: <P z > 50 04 C3 7A F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000022F47D8DF30, 16 bytes long.
Data: <0 z > 30 04 C3 7A F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000022F47D8D580, 16 bytes long.
Data: < z > E0 02 C3 7A F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000022F47D8DD50, 16 bytes long.
Data: < z > 10 04 C3 7A F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000022F47D8D7B0, 16 bytes long.
Data: <p z > 70 04 C3 7A F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000022F47D8D170, 16 bytes long.
Data: < z > 18 C0 C1 7A F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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