Task 38608999
| Name | MCL1_A13_A22_r0_1-QUICO_ATM_OpenFF_MCL1-1-6-RND8817_2 |
| Workunit | 31561588 |
| Created | 14 Apr 2026, 20:09:20 UTC |
| Sent | 14 Apr 2026, 20:09:34 UTC |
| Report deadline | 19 Apr 2026, 20:09:34 UTC |
| Received | 15 Apr 2026, 9:51:31 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 609938 |
| Run time | 6 hours 3 min |
| CPU time | 5 hours 44 min 3 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 3,047.70 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 473.18 MB |
| Peak swap size | 3.42 GB |
| Peak disk usage | 2.91 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
22:11:07 (17904): wrapper (7.9.26016): starting
22:11:07 (17904): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A13_A22_0.pdb
QB_A13_A22_0.xml
QB_A13_A22.inpcrd
QB_A13_A22_input.yaml
QB_A13_A22.pdb
QB_A13_A22.prmtop
QB_A13_A22_sys.xml
run.bat
run.sh
22:11:08 (17904): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:11:08 (17904): 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.
23:45:00 (17332): wrapper (7.9.26016): starting
23:45:00 (17332): 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.
07:04:27 (15328): wrapper (7.9.26016): starting
07:04:27 (15328): 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
11:50:51 (15328): C:/Windows/system32/cmd.exe exited; CPU time 15870.187500
11:50:51 (15328): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 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: 262736254 bytes.
Dumping objects ->
{1780} normal block at 0x0000023ABDEC5090, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1769} normal block at 0x0000023ABDEC5250, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1758} normal block at 0x0000023ABDEC51E0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1747} normal block at 0x0000023ABDEC53A0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1736} normal block at 0x0000023ABDEC5170, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1705} normal block at 0x0000023ABDEAFEE0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {1692} normal block at 0x0000023ABDEC5C60, 8 bytes long.
Data: < : > 00 00 89 BF 3A 02 00 00
{304} normal block at 0x0000023ABDEC6430, 8 bytes long.
Data: < l : > 80 6C EC BD 3A 02 00 00
{295} normal block at 0x0000023ABDEB2710, 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 0x0000023ABDEC6390, 16 bytes long.
Data: < k : > 88 6B EC BD 3A 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000023ABDEC59E0, 16 bytes long.
Data: <`k : > 60 6B EC BD 3A 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000023ABDEC11E0, 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 0x0000023ABDEC5C10, 16 bytes long.
Data: <8k : > 38 6B EC BD 3A 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000023ABDEC5E40, 16 bytes long.
Data: < k : > 10 6B EC BD 3A 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000023ABDEC6250, 16 bytes long.
Data: < j : > E8 6A EC BD 3A 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000023ABDEC6200, 16 bytes long.
Data: < j : > C0 6A EC BD 3A 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000023ABDEC5410, 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 0x0000023ABDEC6110, 16 bytes long.
Data: < : > D8 F2 EA BD 3A 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000023ABDEC0B20, 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 0x0000023ABDEC62F0, 16 bytes long.
Data: < : > B0 F2 EA BD 3A 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000023ABDEC6570, 16 bytes long.
Data: < : > 88 F2 EA BD 3A 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000023ABDEC62A0, 16 bytes long.
Data: <` : > 60 F2 EA BD 3A 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000023ABDEC5AD0, 16 bytes long.
Data: <8 : > 38 F2 EA BD 3A 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000023ABDEC6520, 16 bytes long.
Data: < : > 10 F2 EA BD 3A 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000023ABDEC63E0, 16 bytes long.
Data: < : > E8 F1 EA BD 3A 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000023ABDEC0C40, 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 0x0000023ABDEC5940, 16 bytes long.
Data: < : > C0 F1 EA BD 3A 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000023ABDEAF1C0, 320 bytes long.
Data: <@Y : @ : > 40 59 EC BD 3A 02 00 00 40 0C EC BD 3A 02 00 00
{274} normal block at 0x0000023ABDEC5BC0, 16 bytes long.
Data: < j : > A0 6A EC BD 3A 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000023ABDEC5D00, 16 bytes long.
Data: <xj : > 78 6A EC BD 3A 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000023ABDEC14E0, 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 0x0000023ABDEC5B20, 16 bytes long.
Data: <Pj : > 50 6A EC BD 3A 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000023ABDEC12A0, 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 0x0000023ABDEC58A0, 16 bytes long.
Data: < i : > 98 69 EC BD 3A 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000023ABDEC6480, 16 bytes long.
Data: <pi : > 70 69 EC BD 3A 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000023ABDEC5FD0, 16 bytes long.
Data: <Hi : > 48 69 EC BD 3A 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000023ABDEC61B0, 16 bytes long.
Data: < i : > 20 69 EC BD 3A 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000023ABDEC5F30, 16 bytes long.
Data: < h : > F8 68 EC BD 3A 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000023ABDEC5DF0, 16 bytes long.
Data: < h : > D0 68 EC BD 3A 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000023ABDEC58F0, 16 bytes long.
Data: < Q : > 00 51 EC BD 3A 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000023ABDEC5100, 40 bytes long.
Data: < X : : > F0 58 EC BD 3A 02 00 00 E0 FE EA BD 3A 02 00 00
{260} normal block at 0x0000023ABDEC5DA0, 16 bytes long.
Data: < h : > B0 68 EC BD 3A 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000023ABDEC5B70, 16 bytes long.
Data: < h : > 88 68 EC BD 3A 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000023ABDEC0B80, 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 0x0000023ABDEC5A80, 16 bytes long.
Data: <`h : > 60 68 EC BD 3A 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x0000023ABDEC6860, 992 bytes long.
Data: < Z : : > 80 5A EC BD 3A 02 00 00 80 0B EC BD 3A 02 00 00
{92} normal block at 0x0000023ABDEC1060, 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 0x0000023ABDEBD8B0, 16 bytes long.
Data: <P : > 50 EE EA BD 3A 02 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x0000023ABDEAEE50, 40 bytes long.
Data: < : ` : > B0 D8 EB BD 3A 02 00 00 60 10 EC BD 3A 02 00 00
{69} normal block at 0x0000023ABDEBDCC0, 16 bytes long.
Data: < > 80 EA 88 05 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000023ABDEBDC70, 16 bytes long.
Data: <@ > 40 E9 88 05 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000023ABDEBD9A0, 16 bytes long.
Data: < W > F8 57 85 05 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000023ABDEBD180, 16 bytes long.
Data: < W > D8 57 85 05 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000023ABDEBDBD0, 16 bytes long.
Data: <P > 50 04 85 05 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000023ABDEBDAE0, 16 bytes long.
Data: <0 > 30 04 85 05 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000023ABDEBD2C0, 16 bytes long.
Data: < > E0 02 85 05 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000023ABDEBE030, 16 bytes long.
Data: < > 10 04 85 05 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000023ABDEBD310, 16 bytes long.
Data: <p > 70 04 85 05 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000023ABDEBD4A0, 16 bytes long.
Data: < > 18 C0 83 05 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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