Task 38611551
| Name | p38_A04_A08_r0_3-QUICO_ATM_OpenFF_p38-1-6-RND1493_1 |
| Workunit | 31564241 |
| Created | 15 Apr 2026, 20:46:45 UTC |
| Sent | 15 Apr 2026, 20:46:48 UTC |
| Report deadline | 20 Apr 2026, 20:46:48 UTC |
| Received | 16 Apr 2026, 17:47:03 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 651883 |
| Run time | 10 hours 19 min 20 sec |
| CPU time | 8 hours 12 min 47 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 14,907.64 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 716.52 MB |
| Peak swap size | 19.03 GB |
| Peak disk usage | 3.09 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
07:33:02 (8932): wrapper (7.9.26016): starting
07:33:02 (8932): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A08_0.pdb
QB_A04_A08_0.xml
QB_A04_A08.inpcrd
QB_A04_A08_input.yaml
QB_A04_A08.pdb
QB_A04_A08.prmtop
QB_A04_A08_sys.xml
run.bat
run.sh
07:33:03 (8932): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:33:03 (8932): 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) : {3835114} normal block at 0x000000000041CEA0, 8 bytes long.
Data: < ( > 00 00 28 02 00 00 00 00
..\lib\diagnostics_win.cpp(417) : {3833952} normal block at 0x0000000002705920, 1080 bytes long.
Data: <$? > 24 3F 00 00 CD CD CD CD C0 00 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x00000000004116D0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
09:27:03 (14280): wrapper (7.9.26016): starting
09:27:03 (14280): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\0\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
19:46:21 (14280): C:/Windows/system32/cmd.exe exited; CPU time 29567.875000
19:46:21 (14280): 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: 270080186 bytes.
Dumping objects ->
{1551} normal block at 0x0000000000484B60, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1540} normal block at 0x0000000000484540, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1529} normal block at 0x0000000000484AF0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1518} normal block at 0x0000000000484C40, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1507} normal block at 0x0000000000484BD0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1476} normal block at 0x000000000046F140, 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) : {1463} normal block at 0x0000000000485970, 8 bytes long.
Data: < ( > 00 00 28 02 00 00 00 00
{302} normal block at 0x0000000000485F60, 8 bytes long.
Data: <0eH > 30 65 48 00 00 00 00 00
{293} normal block at 0x00000000004722F0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{292} normal block at 0x0000000000485560, 16 bytes long.
Data: <8dH > 38 64 48 00 00 00 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000000000485F10, 16 bytes long.
Data: < dH > 10 64 48 00 00 00 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000000000480C20, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{289} normal block at 0x0000000000485740, 16 bytes long.
Data: < cH > E8 63 48 00 00 00 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000000004859C0, 16 bytes long.
Data: < cH > C0 63 48 00 00 00 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000000004857E0, 16 bytes long.
Data: < cH > 98 63 48 00 00 00 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000000000485510, 16 bytes long.
Data: <pcH > 70 63 48 00 00 00 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000000004849A0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{284} normal block at 0x00000000004855B0, 16 bytes long.
Data: < G > D8 05 47 00 00 00 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000000000480680, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{282} normal block at 0x00000000004854C0, 16 bytes long.
Data: < G > B0 05 47 00 00 00 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000000004853D0, 16 bytes long.
Data: < G > 88 05 47 00 00 00 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000000000485920, 16 bytes long.
Data: <` G > 60 05 47 00 00 00 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000000000485330, 16 bytes long.
Data: <8 G > 38 05 47 00 00 00 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000000000485290, 16 bytes long.
Data: < G > 10 05 47 00 00 00 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000000000485B50, 16 bytes long.
Data: < G > E8 04 47 00 00 00 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000000000480860, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{274} normal block at 0x0000000000485AB0, 16 bytes long.
Data: < G > C0 04 47 00 00 00 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000000004704C0, 320 bytes long.
Data: < ZH ` H > B0 5A 48 00 00 00 00 00 60 08 48 00 00 00 00 00
{272} normal block at 0x0000000000485470, 16 bytes long.
Data: <PcH > 50 63 48 00 00 00 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000000000485240, 16 bytes long.
Data: <(cH > 28 63 48 00 00 00 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000000004808C0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{269} normal block at 0x00000000004852E0, 16 bytes long.
Data: < cH > 00 63 48 00 00 00 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000000000481220, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{267} normal block at 0x0000000000485150, 16 bytes long.
Data: <HbH > 48 62 48 00 00 00 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000000004856A0, 16 bytes long.
Data: < bH > 20 62 48 00 00 00 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000000000486050, 16 bytes long.
Data: < aH > F8 61 48 00 00 00 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000000000485BF0, 16 bytes long.
Data: < aH > D0 61 48 00 00 00 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000000000485A60, 16 bytes long.
Data: < aH > A8 61 48 00 00 00 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000000004858D0, 16 bytes long.
Data: < aH > 80 61 48 00 00 00 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000000000485830, 16 bytes long.
Data: <0IH > 30 49 48 00 00 00 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000000000484930, 40 bytes long.
Data: <0XH @ F > 30 58 48 00 00 00 00 00 40 F1 46 00 00 00 00 00
{258} normal block at 0x0000000000485D80, 16 bytes long.
Data: <`aH > 60 61 48 00 00 00 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x00000000004851F0, 16 bytes long.
Data: <8aH > 38 61 48 00 00 00 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x0000000000480740, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{255} normal block at 0x00000000004856F0, 16 bytes long.
Data: < aH > 10 61 48 00 00 00 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x0000000000486110, 992 bytes long.
Data: < VH @ H > F0 56 48 00 00 00 00 00 40 07 48 00 00 00 00 00
{90} normal block at 0x0000000000480620, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{89} normal block at 0x000000000047D0A0, 16 bytes long.
Data: < F > E0 DA 46 00 00 00 00 00 00 00 00 00 00 00 00 00
{88} normal block at 0x000000000046DAE0, 40 bytes long.
Data: < G H > A0 D0 47 00 00 00 00 00 20 06 48 00 00 00 00 00
{67} normal block at 0x000000000047DAF0, 16 bytes long.
Data: < > 80 EA AA 84 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000000000047D6E0, 16 bytes long.
Data: <@ > 40 E9 AA 84 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000000000047CE70, 16 bytes long.
Data: < W > F8 57 A7 84 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000000000047DC30, 16 bytes long.
Data: < W > D8 57 A7 84 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000000000047DC80, 16 bytes long.
Data: <P > 50 04 A7 84 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000000000047D640, 16 bytes long.
Data: <0 > 30 04 A7 84 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000000000047D820, 16 bytes long.
Data: < > E0 02 A7 84 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000000000047DA00, 16 bytes long.
Data: < > 10 04 A7 84 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000000000047D3C0, 16 bytes long.
Data: <p > 70 04 A7 84 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000000000047D280, 16 bytes long.
Data: < > 18 C0 A5 84 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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