Task 38626242
| Name | MCL1_RE_A06_A30_r0_2-QUICO_ATM_OpenFF23_NAGL_MCL1_RE-0-6-RND4686_0 |
| Workunit | 31576349 |
| Created | 24 Apr 2026, 9:05:35 UTC |
| Sent | 24 Apr 2026, 9:05:42 UTC |
| Report deadline | 29 Apr 2026, 9:05:42 UTC |
| Received | 24 Apr 2026, 17:12:29 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 609517 |
| Run time | 3 hours 36 min 14 sec |
| CPU time | 3 hours 36 min 14 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 36,135.01 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 474.21 MB |
| Peak swap size | 12.64 GB |
| Peak disk usage | 2.89 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
15:11:43 (15664): wrapper (7.9.26016): starting
15:11:43 (15664): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A06_A30_0.pdb
QB_A06_A30_0.xml
QB_A06_A30.inpcrd
QB_A06_A30_input.yaml
QB_A06_A30.pdb
QB_A06_A30.prmtop
QB_A06_A30_sys.xml
run.bat
run.sh
15:11:45 (15664): Library/usr/bin/tar.exe exited; CPU time 0.015625
15:11:45 (15664): 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\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 'C:\ProgramData\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.
17:35:42 (19428): wrapper (7.9.26016): starting
17:35:42 (19428): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
19:12:08 (19428): C:/Windows/system32/cmd.exe exited; CPU time 6024.531250
19:12:08 (19428): 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: 77811198 bytes.
Dumping objects ->
{1606} normal block at 0x00000231B33C4DD0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1595} normal block at 0x00000231B33C4AC0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1584} normal block at 0x00000231B33C4D60, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1573} normal block at 0x00000231B33C4A50, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1562} normal block at 0x00000231B33C4BA0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1531} normal block at 0x00000231B33AF270, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1520} normal block at 0x00000231B33AB4B0, 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) : {1517} normal block at 0x00000231B33C62A0, 8 bytes long.
Data: < 1 > 00 00 92 B3 31 02 00 00
{903} normal block at 0x00000231B33AC070, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{304} normal block at 0x00000231B33C5580, 8 bytes long.
Data: <0g< 1 > 30 67 3C B3 31 02 00 00
{295} normal block at 0x00000231B33B1FB0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{294} normal block at 0x00000231B33C6250, 16 bytes long.
Data: <8f< 1 > 38 66 3C B3 31 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000231B33C5D50, 16 bytes long.
Data: < f< 1 > 10 66 3C B3 31 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000231B33C0C40, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{291} normal block at 0x00000231B33C60C0, 16 bytes long.
Data: < e< 1 > E8 65 3C B3 31 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000231B33C5EE0, 16 bytes long.
Data: < e< 1 > C0 65 3C B3 31 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000231B33C61B0, 16 bytes long.
Data: < e< 1 > 98 65 3C B3 31 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000231B33C5C10, 16 bytes long.
Data: <pe< 1 > 70 65 3C B3 31 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000231B33C4B30, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{286} normal block at 0x00000231B33C5530, 16 bytes long.
Data: < ; 1 > 18 07 3B B3 31 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000231B33C09A0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{284} normal block at 0x00000231B33C5E40, 16 bytes long.
Data: < ; 1 > F0 06 3B B3 31 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000231B33C6110, 16 bytes long.
Data: < ; 1 > C8 06 3B B3 31 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000231B33C5620, 16 bytes long.
Data: < ; 1 > A0 06 3B B3 31 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000231B33C5BC0, 16 bytes long.
Data: <x ; 1 > 78 06 3B B3 31 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000231B33C5710, 16 bytes long.
Data: <P ; 1 > 50 06 3B B3 31 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000231B33C6070, 16 bytes long.
Data: <( ; 1 > 28 06 3B B3 31 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000231B33C0B20, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{276} normal block at 0x00000231B33C6160, 16 bytes long.
Data: < ; 1 > 00 06 3B B3 31 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000231B33B0600, 320 bytes long.
Data: <`a< 1 < 1 > 60 61 3C B3 31 02 00 00 20 0B 3C B3 31 02 00 00
{274} normal block at 0x00000231B33C5E90, 16 bytes long.
Data: <Pe< 1 > 50 65 3C B3 31 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000231B33C5B70, 16 bytes long.
Data: <(e< 1 > 28 65 3C B3 31 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000231B33C0A60, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{271} normal block at 0x00000231B33C58F0, 16 bytes long.
Data: < e< 1 > 00 65 3C B3 31 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000231B33C0940, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{269} normal block at 0x00000231B33C5FD0, 16 bytes long.
Data: <Hd< 1 > 48 64 3C B3 31 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000231B33C6020, 16 bytes long.
Data: < d< 1 > 20 64 3C B3 31 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000231B33C56C0, 16 bytes long.
Data: < c< 1 > F8 63 3C B3 31 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000231B33C6200, 16 bytes long.
Data: < c< 1 > D0 63 3C B3 31 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000231B33C5A30, 16 bytes long.
Data: < c< 1 > A8 63 3C B3 31 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000231B33C5CB0, 16 bytes long.
Data: < c< 1 > 80 63 3C B3 31 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000231B33C53F0, 16 bytes long.
Data: < L< 1 > 80 4C 3C B3 31 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000231B33C4C80, 40 bytes long.
Data: < S< 1 p : 1 > F0 53 3C B3 31 02 00 00 70 F2 3A B3 31 02 00 00
{260} normal block at 0x00000231B33C54E0, 16 bytes long.
Data: <`c< 1 > 60 63 3C B3 31 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000231B33C53A0, 16 bytes long.
Data: <8c< 1 > 38 63 3C B3 31 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x00000231B33C0BE0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{257} normal block at 0x00000231B33C5670, 16 bytes long.
Data: < c< 1 > 10 63 3C B3 31 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x00000231B33C6310, 992 bytes long.
Data: <pV< 1 < 1 > 70 56 3C B3 31 02 00 00 E0 0B 3C B3 31 02 00 00
{92} normal block at 0x00000231B33C0AC0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{91} normal block at 0x00000231B33BDAD0, 16 bytes long.
Data: < L< 1 > F0 4C 3C B3 31 02 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x00000231B33C4CF0, 40 bytes long.
Data: < ; 1 < 1 > D0 DA 3B B3 31 02 00 00 C0 0A 3C B3 31 02 00 00
{69} normal block at 0x00000231B33BD6C0, 16 bytes long.
Data: < @ > 80 EA C1 40 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000231B33BD8A0, 16 bytes long.
Data: <@ @ > 40 E9 C1 40 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000231B33BD800, 16 bytes long.
Data: < W @ > F8 57 BE 40 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000231B33BDDA0, 16 bytes long.
Data: < W @ > D8 57 BE 40 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000231B33BD120, 16 bytes long.
Data: <P @ > 50 04 BE 40 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000231B33BD670, 16 bytes long.
Data: <0 @ > 30 04 BE 40 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000231B33BD300, 16 bytes long.
Data: < @ > E0 02 BE 40 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000231B33BDD00, 16 bytes long.
Data: < @ > 10 04 BE 40 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000231B33BD210, 16 bytes long.
Data: <p @ > 70 04 BE 40 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000231B33BD2B0, 16 bytes long.
Data: < @ > 18 C0 BC 40 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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