Task 38642285
| Name | MCL1_RE_A18_A23_r0_5-QUICO_ATM_OpenFF23_NAGL_MCL1_RE-4-6-RND8419_2 |
| Workunit | 31587690 |
| Created | 6 May 2026, 11:30:50 UTC |
| Sent | 6 May 2026, 11:30:53 UTC |
| Report deadline | 11 May 2026, 11:30:53 UTC |
| Received | 7 May 2026, 8:57:37 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 648025 |
| Run time | 1 hours 56 min 5 sec |
| CPU time | 1 hours 56 min 5 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 46,388.29 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 500.39 MB |
| Peak swap size | 9.64 GB |
| Peak disk usage | 2.91 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
07:42:29 (22216): wrapper (7.9.26016): starting
07:42:29 (22216): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A23_0.pdb
QB_A18_A23_0.xml
QB_A18_A23.inpcrd
QB_A18_A23_input.yaml
QB_A18_A23.pdb
QB_A18_A23.prmtop
QB_A18_A23_sys.xml
run.bat
run.sh
07:42:30 (22216): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:42:30 (22216): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835174} normal block at 0x000001BE46DFEE70, 8 bytes long.
Data: < 3G > 00 00 33 47 BE 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833950} normal block at 0x000001BE46EDEA90, 1080 bytes long.
Data: < 4 > D0 0C 00 00 CD CD CD CD 34 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000001BE46DF16E0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
21:00:00 (11992): wrapper (7.9.26016): starting
21:00:00 (11992): 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
21:58:01 (11992): C:/Windows/system32/cmd.exe exited; CPU time 3511.765625
21:58:01 (11992): 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: 53316726 bytes.
Dumping objects ->
{1612} normal block at 0x000001F16DAD6790, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1601} normal block at 0x000001F16DAD6870, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1590} normal block at 0x000001F16DAD6950, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1579} normal block at 0x000001F16DAD6AA0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1568} normal block at 0x000001F16DAD6B80, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1537} normal block at 0x000001F16DAC1B10, 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) : {1524} normal block at 0x000001F16DAD7D90, 8 bytes long.
Data: < m > 00 00 A6 6D F1 01 00 00
{301} normal block at 0x000001F16DAD77A0, 8 bytes long.
Data: < m > 10 83 AD 6D F1 01 00 00
{292} normal block at 0x000001F16DAC4070, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{291} normal block at 0x000001F16DAD7610, 16 bytes long.
Data: < m > 18 82 AD 6D F1 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001F16DAD7BB0, 16 bytes long.
Data: < m > F0 81 AD 6D F1 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001F16DAD2DE0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{288} normal block at 0x000001F16DAD7750, 16 bytes long.
Data: < m > C8 81 AD 6D F1 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001F16DAD72A0, 16 bytes long.
Data: < m > A0 81 AD 6D F1 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001F16DAD78E0, 16 bytes long.
Data: <x m > 78 81 AD 6D F1 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001F16DAD7C50, 16 bytes long.
Data: <P m > 50 81 AD 6D F1 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001F16DAD6DB0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{283} normal block at 0x000001F16DAD7250, 16 bytes long.
Data: < m > 08 0F AC 6D F1 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001F16DAD2720, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{281} normal block at 0x000001F16DAD7700, 16 bytes long.
Data: < m > E0 0E AC 6D F1 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001F16DAD7390, 16 bytes long.
Data: < m > B8 0E AC 6D F1 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001F16DAD7430, 16 bytes long.
Data: < m > 90 0E AC 6D F1 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001F16DAD75C0, 16 bytes long.
Data: <h m > 68 0E AC 6D F1 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001F16DAD7570, 16 bytes long.
Data: <@ m > 40 0E AC 6D F1 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001F16DAD77F0, 16 bytes long.
Data: < m > 18 0E AC 6D F1 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001F16DAD2D80, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{273} normal block at 0x000001F16DAD72F0, 16 bytes long.
Data: < m > F0 0D AC 6D F1 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001F16DAC0DF0, 320 bytes long.
Data: < r m - m > F0 72 AD 6D F1 01 00 00 80 2D AD 6D F1 01 00 00
{271} normal block at 0x000001F16DAD7A20, 16 bytes long.
Data: <0 m > 30 81 AD 6D F1 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001F16DAD7B60, 16 bytes long.
Data: < m > 08 81 AD 6D F1 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001F16DAD2D20, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{268} normal block at 0x000001F16DAD7D40, 16 bytes long.
Data: < m > E0 80 AD 6D F1 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001F16DAD3500, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{266} normal block at 0x000001F16DAD7AC0, 16 bytes long.
Data: <( m > 28 80 AD 6D F1 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001F16DAD7A70, 16 bytes long.
Data: < m > 00 80 AD 6D F1 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001F16DAD71B0, 16 bytes long.
Data: < m > D8 7F AD 6D F1 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001F16DAD7520, 16 bytes long.
Data: < m > B0 7F AD 6D F1 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001F16DAD74D0, 16 bytes long.
Data: < m > 88 7F AD 6D F1 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001F16DAD7110, 16 bytes long.
Data: <` m > 60 7F AD 6D F1 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001F16DAD79D0, 16 bytes long.
Data: <@m m > 40 6D AD 6D F1 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001F16DAD6D40, 40 bytes long.
Data: < y m m > D0 79 AD 6D F1 01 00 00 10 1B AC 6D F1 01 00 00
{257} normal block at 0x000001F16DAD70C0, 16 bytes long.
Data: <@ m > 40 7F AD 6D F1 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001F16DAD6F30, 16 bytes long.
Data: < m > 18 7F AD 6D F1 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001F16DAD3620, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{254} normal block at 0x000001F16DAD7160, 16 bytes long.
Data: < ~ m > F0 7E AD 6D F1 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000001F16DAD7EF0, 992 bytes long.
Data: <`q m 6 m > 60 71 AD 6D F1 01 00 00 20 36 AD 6D F1 01 00 00
{89} normal block at 0x000001F16DAD3560, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{88} normal block at 0x000001F16DACF400, 16 bytes long.
Data: < m > B0 C1 AB 6D F1 01 00 00 00 00 00 00 00 00 00 00
{87} normal block at 0x000001F16DABC1B0, 40 bytes long.
Data: < m `5 m > 00 F4 AC 6D F1 01 00 00 60 35 AD 6D F1 01 00 00
{66} normal block at 0x000001F16DACFC70, 16 bytes long.
Data: < K > 80 EA 8A 4B F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001F16DACF270, 16 bytes long.
Data: <@ K > 40 E9 8A 4B F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001F16DACF4A0, 16 bytes long.
Data: < W K > F8 57 87 4B F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001F16DACF1D0, 16 bytes long.
Data: < W K > D8 57 87 4B F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001F16DACF450, 16 bytes long.
Data: <P K > 50 04 87 4B F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001F16DACEE60, 16 bytes long.
Data: <0 K > 30 04 87 4B F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001F16DACEF00, 16 bytes long.
Data: < K > E0 02 87 4B F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001F16DACF630, 16 bytes long.
Data: < K > 10 04 87 4B F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001F16DACF180, 16 bytes long.
Data: <p K > 70 04 87 4B F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001F16DACF5E0, 16 bytes long.
Data: < K > 18 C0 85 4B F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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