Task 38608317
| Name | p38_A08_A10_r0_1-QUICO_ATM_OpenFF_p38-0-6-RND1367_2 |
| Workunit | 31561445 |
| Created | 14 Apr 2026, 15:34:27 UTC |
| Sent | 14 Apr 2026, 15:34:51 UTC |
| Report deadline | 19 Apr 2026, 15:34:51 UTC |
| Received | 16 Apr 2026, 18:31:18 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 609770 |
| Run time | 4 hours 43 min 39 sec |
| CPU time | 4 hours 31 min 43 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 23,849.46 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 720.17 MB |
| Peak swap size | 6.87 GB |
| Peak disk usage | 3.03 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
06:01:18 (14684): wrapper (7.9.26016): starting
06:01:18 (14684): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A10_0.pdb
QB_A08_A10_0.xml
QB_A08_A10.inpcrd
QB_A08_A10_input.yaml
QB_A08_A10.pdb
QB_A08_A10.prmtop
QB_A08_A10_sys.xml
run.bat
run.sh
06:01:20 (14684): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:01:20 (14684): 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\1\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\1\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) : {3835156} normal block at 0x000001443D67D6D0, 8 bytes long.
Data: < ?D > 00 00 20 3F 44 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833960} normal block at 0x000001443D66D810, 1080 bytes long.
Data: < + > A0 2B 00 00 CD CD CD CD FC 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001443D671250, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
13:12:48 (10944): wrapper (7.9.26016): starting
13:12:48 (10944): 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\1\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
14:30:49 (10944): C:/Windows/system32/cmd.exe exited; CPU time 4166.578125
14:30:49 (10944): called boinc_finish(0)
0 bytes in 0 Free Blocks.
646 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: 64199296 bytes.
Dumping objects ->
{1590} normal block at 0x0000023A8AA44F00, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1579} normal block at 0x0000023A8AA44E90, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1568} normal block at 0x0000023A8AA45210, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1557} normal block at 0x0000023A8AA453D0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1546} normal block at 0x0000023A8AA44DB0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1515} normal block at 0x0000023A8AA308C0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1504} normal block at 0x0000023A8AA2C1B0, 195 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) : {1501} normal block at 0x0000023A8AA45960, 8 bytes long.
Data: < : > 00 00 01 8B 3A 02 00 00
{901} normal block at 0x0000023A8AA2B5E0, 195 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{306} normal block at 0x0000023A8AA462C0, 8 bytes long.
Data: <0i : > 30 69 A4 8A 3A 02 00 00
{297} normal block at 0x0000023A8AA320F0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{296} normal block at 0x0000023A8AA45CD0, 16 bytes long.
Data: <8h : > 38 68 A4 8A 3A 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000023A8AA45FF0, 16 bytes long.
Data: < h : > 10 68 A4 8A 3A 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000023A8AA415D0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{293} normal block at 0x0000023A8AA45F00, 16 bytes long.
Data: < g : > E8 67 A4 8A 3A 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000023A8AA46220, 16 bytes long.
Data: < g : > C0 67 A4 8A 3A 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000023A8AA45BE0, 16 bytes long.
Data: < g : > 98 67 A4 8A 3A 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000023A8AA45DC0, 16 bytes long.
Data: <pg : > 70 67 A4 8A 3A 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000023A8AA44FE0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{288} normal block at 0x0000023A8AA461D0, 16 bytes long.
Data: <X : > 58 08 A3 8A 3A 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000023A8AA418D0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{286} normal block at 0x0000023A8AA46360, 16 bytes long.
Data: <0 : > 30 08 A3 8A 3A 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000023A8AA45C80, 16 bytes long.
Data: < : > 08 08 A3 8A 3A 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000023A8AA45780, 16 bytes long.
Data: < : > E0 07 A3 8A 3A 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000023A8AA46090, 16 bytes long.
Data: < : > B8 07 A3 8A 3A 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000023A8AA45B40, 16 bytes long.
Data: < : > 90 07 A3 8A 3A 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000023A8AA45730, 16 bytes long.
Data: <h : > 68 07 A3 8A 3A 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000023A8AA41150, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{278} normal block at 0x0000023A8AA45A50, 16 bytes long.
Data: <@ : > 40 07 A3 8A 3A 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000023A8AA30740, 320 bytes long.
Data: <PZ : P : > 50 5A A4 8A 3A 02 00 00 50 11 A4 8A 3A 02 00 00
{276} normal block at 0x0000023A8AA45910, 16 bytes long.
Data: <Pg : > 50 67 A4 8A 3A 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000023A8AA455A0, 16 bytes long.
Data: <(g : > 28 67 A4 8A 3A 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000023A8AA410F0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{273} normal block at 0x0000023A8AA45870, 16 bytes long.
Data: < g : > 00 67 A4 8A 3A 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000023A8AA41030, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{271} normal block at 0x0000023A8AA455F0, 16 bytes long.
Data: <Hf : > 48 66 A4 8A 3A 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000023A8AA46180, 16 bytes long.
Data: < f : > 20 66 A4 8A 3A 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000023A8AA459B0, 16 bytes long.
Data: < e : > F8 65 A4 8A 3A 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000023A8AA45D70, 16 bytes long.
Data: < e : > D0 65 A4 8A 3A 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000023A8AA45AF0, 16 bytes long.
Data: < e : > A8 65 A4 8A 3A 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000023A8AA46130, 16 bytes long.
Data: < e : > 80 65 A4 8A 3A 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000023A8AA46310, 16 bytes long.
Data: <`S : > 60 53 A4 8A 3A 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000023A8AA45360, 40 bytes long.
Data: < c : : > 10 63 A4 8A 3A 02 00 00 C0 08 A3 8A 3A 02 00 00
{262} normal block at 0x0000023A8AA45C30, 16 bytes long.
Data: <`e : > 60 65 A4 8A 3A 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000023A8AA456E0, 16 bytes long.
Data: <8e : > 38 65 A4 8A 3A 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000023A8AA41930, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{259} normal block at 0x0000023A8AA45820, 16 bytes long.
Data: < e : > 10 65 A4 8A 3A 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000023A8AA46510, 992 bytes long.
Data: < X : 0 : > 20 58 A4 8A 3A 02 00 00 30 19 A4 8A 3A 02 00 00
{94} normal block at 0x0000023A8AA40C70, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{93} normal block at 0x0000023A8AA3D310, 16 bytes long.
Data: < : > 90 E5 A2 8A 3A 02 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x0000023A8AA2E590, 40 bytes long.
Data: < : p : > 10 D3 A3 8A 3A 02 00 00 70 0C A4 8A 3A 02 00 00
{71} normal block at 0x0000023A8AA3D5E0, 16 bytes long.
Data: < > 80 EA B5 F3 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000023A8AA3D450, 16 bytes long.
Data: <@ > 40 E9 B5 F3 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000023A8AA3DE00, 16 bytes long.
Data: < W > F8 57 B2 F3 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000023A8AA3D4F0, 16 bytes long.
Data: < W > D8 57 B2 F3 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000023A8AA3DEF0, 16 bytes long.
Data: <P > 50 04 B2 F3 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000023A8AA3D4A0, 16 bytes long.
Data: <0 > 30 04 B2 F3 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000023A8AA3DFE0, 16 bytes long.
Data: < > E0 02 B2 F3 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000023A8AA3D400, 16 bytes long.
Data: < > 10 04 B2 F3 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000023A8AA3E030, 16 bytes long.
Data: <p > 70 04 B2 F3 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000023A8AA3E0D0, 16 bytes long.
Data: < > 18 C0 B0 F3 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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