Task 38642931
| Name | p38_3_A07_A08_r0_4-QUICO_ATM_OpenFF_NAGL_p38_3-4-6-RND5706_0 |
| Workunit | 31589558 |
| Created | 7 May 2026, 8:05:20 UTC |
| Sent | 7 May 2026, 8:05:22 UTC |
| Report deadline | 12 May 2026, 8:05:22 UTC |
| Received | 8 May 2026, 15:50:53 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 594224 |
| Run time | 13 hours 5 min 40 sec |
| CPU time | 12 hours 29 min 15 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 6,879.77 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 624.94 MB |
| Peak swap size | 2.29 GB |
| Peak disk usage | 3.08 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
10:08:30 (5472): wrapper (7.9.26016): starting
10:08:30 (5472): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A08_0.pdb
QB_A07_A08_0.xml
QB_A07_A08.inpcrd
QB_A07_A08_input.yaml
QB_A07_A08.pdb
QB_A07_A08.prmtop
QB_A07_A08_sys.xml
run.bat
run.sh
10:08:34 (5472): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:08:34 (5472): 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) : {3835102} normal block at 0x0000027690ED5CC0, 8 bytes long.
Data: < v > 00 00 E7 90 76 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833948} normal block at 0x00000276929EFD00, 1080 bytes long.
Data: < > F0 11 00 00 CD CD CD CD 0C 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x0000027690EE08B0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
11:10:32 (7060): wrapper (7.9.26016): starting
11:10:32 (7060): 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
17:49:16 (7060): C:/Windows/system32/cmd.exe exited; CPU time 22918.265625
17:49:16 (7060): 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: 236434024 bytes.
Dumping objects ->
{1541} normal block at 0x0000024BC583A220, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1530} normal block at 0x0000024BC5839FF0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1519} normal block at 0x0000024BC5839EA0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1508} normal block at 0x0000024BC583A290, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1497} normal block at 0x0000024BC5839F10, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1466} normal block at 0x0000024BC582AD70, 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) : {1453} normal block at 0x0000024BC5844000, 8 bytes long.
Data: < K > 00 00 14 C7 4B 02 00 00
{300} normal block at 0x0000024BC58444B0, 8 bytes long.
Data: < I K > 90 49 84 C5 4B 02 00 00
{291} normal block at 0x0000024BC5825A50, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{290} normal block at 0x0000024BC5843740, 16 bytes long.
Data: < H K > 98 48 84 C5 4B 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000024BC58443C0, 16 bytes long.
Data: <pH K > 70 48 84 C5 4B 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000024BC583CC70, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{287} normal block at 0x0000024BC58436F0, 16 bytes long.
Data: <HH K > 48 48 84 C5 4B 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000024BC5843D30, 16 bytes long.
Data: < H K > 20 48 84 C5 4B 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000024BC5843600, 16 bytes long.
Data: < G K > F8 47 84 C5 4B 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000024BC5843D80, 16 bytes long.
Data: < G K > D0 47 84 C5 4B 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000024BC583A140, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{282} normal block at 0x0000024BC5843FB0, 16 bytes long.
Data: < Y K > E8 59 82 C5 4B 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000024BC583C490, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{280} normal block at 0x0000024BC5843F10, 16 bytes long.
Data: < Y K > C0 59 82 C5 4B 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000024BC5843AB0, 16 bytes long.
Data: < Y K > 98 59 82 C5 4B 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000024BC5843790, 16 bytes long.
Data: <pY K > 70 59 82 C5 4B 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000024BC5843A60, 16 bytes long.
Data: <HY K > 48 59 82 C5 4B 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000024BC5844370, 16 bytes long.
Data: < Y K > 20 59 82 C5 4B 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000024BC5844280, 16 bytes long.
Data: < X K > F8 58 82 C5 4B 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000024BC583C5B0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{272} normal block at 0x0000024BC5844230, 16 bytes long.
Data: < X K > D0 58 82 C5 4B 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000024BC58258D0, 320 bytes long.
Data: <0B K K > 30 42 84 C5 4B 02 00 00 B0 C5 83 C5 4B 02 00 00
{270} normal block at 0x0000024BC5843EC0, 16 bytes long.
Data: < G K > B0 47 84 C5 4B 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000024BC5844140, 16 bytes long.
Data: < G K > 88 47 84 C5 4B 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000024BC583C370, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{267} normal block at 0x0000024BC5844460, 16 bytes long.
Data: <`G K > 60 47 84 C5 4B 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000024BC583CE50, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{265} normal block at 0x0000024BC5844410, 16 bytes long.
Data: < F K > A8 46 84 C5 4B 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000024BC5844500, 16 bytes long.
Data: < F K > 80 46 84 C5 4B 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000024BC58441E0, 16 bytes long.
Data: <XF K > 58 46 84 C5 4B 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000024BC58440F0, 16 bytes long.
Data: <0F K > 30 46 84 C5 4B 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000024BC58436A0, 16 bytes long.
Data: < F K > 08 46 84 C5 4B 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000024BC5843E70, 16 bytes long.
Data: < E K > E0 45 84 C5 4B 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000024BC5843A10, 16 bytes long.
Data: < K > D0 A0 83 C5 4B 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000024BC583A0D0, 40 bytes long.
Data: < : K p K > 10 3A 84 C5 4B 02 00 00 70 AD 82 C5 4B 02 00 00
{256} normal block at 0x0000024BC58440A0, 16 bytes long.
Data: < E K > C0 45 84 C5 4B 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x0000024BC5844050, 16 bytes long.
Data: < E K > 98 45 84 C5 4B 02 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x0000024BC583CF70, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{253} normal block at 0x0000024BC5844190, 16 bytes long.
Data: <pE K > 70 45 84 C5 4B 02 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x0000024BC5844570, 992 bytes long.
Data: < A K p K > 90 41 84 C5 4B 02 00 00 70 CF 83 C5 4B 02 00 00
{88} normal block at 0x0000024BC583C3D0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{87} normal block at 0x0000024BC58351D0, 16 bytes long.
Data: <p K > 70 A3 83 C5 4B 02 00 00 00 00 00 00 00 00 00 00
{86} normal block at 0x0000024BC583A370, 40 bytes long.
Data: < Q K K > D0 51 83 C5 4B 02 00 00 D0 C3 83 C5 4B 02 00 00
{65} normal block at 0x0000024BC5835810, 16 bytes long.
Data: < > 80 EA 01 03 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000024BC5835EA0, 16 bytes long.
Data: <@ > 40 E9 01 03 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000024BC5836080, 16 bytes long.
Data: < W > F8 57 FE 02 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000024BC58358B0, 16 bytes long.
Data: < W > D8 57 FE 02 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000024BC58357C0, 16 bytes long.
Data: <P > 50 04 FE 02 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000024BC5835900, 16 bytes long.
Data: <0 > 30 04 FE 02 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000024BC5835E50, 16 bytes long.
Data: < > E0 02 FE 02 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x0000024BC5835770, 16 bytes long.
Data: < > 10 04 FE 02 F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x0000024BC5835A90, 16 bytes long.
Data: <p > 70 04 FE 02 F6 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x0000024BC5835720, 16 bytes long.
Data: < > 18 C0 FC 02 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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