Task 38668259
| Name | test_663-GPUGRID_TEST_ATM_100SAMPLES_20261025-0-1-RND8046_1 |
| Workunit | 31608663 |
| Created | 25 Oct 2026, 11:13:59 UTC |
| Sent | 25 Oct 2026, 11:14:04 UTC |
| Report deadline | 30 Oct 2026, 11:14:04 UTC |
| Received | 25 Oct 2026, 17:12:14 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 640055 |
| Run time | 2 hours 56 min 15 sec |
| CPU time | 2 hours 56 min 15 sec |
| Validate state | Valid |
| Credit | 600,000.00 |
| Device peak FLOPS | 46,380.59 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 749.27 MB |
| Peak swap size | 11.50 GB |
| Peak disk usage | 2.97 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
12:43:07 (3060): wrapper (7.9.26016): starting
12:43:07 (3060): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A12_0.pdb
QB_A34_A12_0.xml
QB_A34_A12_input.yaml
QB_A34_A12.pdb
QB_A34_A12.prmtop
QB_A34_A12_sys.xml
run.bat
run.sh
12:43:08 (3060): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:43:08 (3060): 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\14\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\14\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) : {3835104} normal block at 0x0000025CA50C1650, 8 bytes long.
Data: < \ > 00 00 03 A5 5C 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833954} normal block at 0x0000025CA6F42830, 1080 bytes long.
Data: <p 4 > 70 14 00 00 CD CD CD CD 34 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000025CA50B8070, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
15:38:42 (6604): wrapper (7.9.26016): starting
15:38:42 (6604): 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\14\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1452} normal block at 0x0000021A8F9C5890, 8 bytes long.
Data: < > 00 00 FC 8F 1A 02 00 00
..\lib\diagnostics_win.cpp(417) : {302} normal block at 0x0000021A8F9C4260, 1080 bytes long.
Data: < H > 14 1B 00 00 CD CD CD CD 48 01 00 00 00 00 00 00
Object dump complete.
16:43:13 (22484): wrapper (7.9.26016): starting
16:43:13 (22484): 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\14\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1452} normal block at 0x000002CD06F15D40, 8 bytes long.
Data: < > 00 00 ED 06 CD 02 00 00
..\lib\diagnostics_win.cpp(417) : {302} normal block at 0x000002CD06F14260, 1080 bytes long.
Data: < \ > C8 09 00 00 CD CD CD CD 5C 01 00 00 00 00 00 00
Object dump complete.
16:58:13 (20620): wrapper (7.9.26016): starting
16:58:13 (20620): 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\14\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1452} normal block at 0x00000298A9C35980, 8 bytes long.
Data: < > 00 00 04 AA 98 02 00 00
..\lib\diagnostics_win.cpp(417) : {302} normal block at 0x00000298A9C33D00, 1080 bytes long.
Data: <x 0 > 78 02 00 00 CD CD CD CD 30 01 00 00 00 00 00 00
Object dump complete.
17:45:34 (23592): wrapper (7.9.26016): starting
17:45:34 (23592): 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\14\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1452} normal block at 0x000001C7B8FC5200, 8 bytes long.
Data: < M > 00 00 4D B9 C7 01 00 00
..\lib\diagnostics_win.cpp(417) : {302} normal block at 0x000001C7B8FC3D00, 1080 bytes long.
Data: <X L > 58 1A 00 00 CD CD CD CD 4C 01 00 00 00 00 00 00
Object dump complete.
18:07:32 (5328): wrapper (7.9.26016): starting
18:07:32 (5328): 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\14\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: r*/*.xtc: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
18:11:10 (5328): C:/Windows/system32/cmd.exe exited; CPU time 202.953125
18:11:10 (5328): 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: 3725959 bytes.
Dumping objects ->
{1540} normal block at 0x000002889B314830, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1529} normal block at 0x000002889B3146E0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1518} normal block at 0x000002889B3144B0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1507} normal block at 0x000002889B314750, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1496} normal block at 0x000002889B314600, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1465} normal block at 0x000002889B2FF1C0, 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) : {1452} normal block at 0x000002889B314C80, 8 bytes long.
Data: < > 00 00 99 9B 88 02 00 00
{303} normal block at 0x000002889B3157C0, 8 bytes long.
Data: <p=1 > 70 3D 31 9B 88 02 00 00
{294} normal block at 0x000002889B306590, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{293} normal block at 0x000002889B314D70, 16 bytes long.
Data: < ^1 > C8 5E 31 9B 88 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000002889B315400, 16 bytes long.
Data: < ^1 > A0 5E 31 9B 88 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002889B310BE0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{290} normal block at 0x000002889B315950, 16 bytes long.
Data: <x^1 > 78 5E 31 9B 88 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002889B315220, 16 bytes long.
Data: <P^1 > 50 5E 31 9B 88 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002889B3155E0, 16 bytes long.
Data: <(^1 > 28 5E 31 9B 88 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000002889B315810, 16 bytes long.
Data: < ^1 > 00 5E 31 9B 88 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002889B314440, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{285} normal block at 0x000002889B315270, 16 bytes long.
Data: <h / > 68 FD 2F 9B 88 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002889B3101C0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{283} normal block at 0x000002889B315090, 16 bytes long.
Data: <@ / > 40 FD 2F 9B 88 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002889B315AE0, 16 bytes long.
Data: < / > 18 FD 2F 9B 88 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002889B315130, 16 bytes long.
Data: < / > F0 FC 2F 9B 88 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002889B315770, 16 bytes long.
Data: < / > C8 FC 2F 9B 88 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002889B314BE0, 16 bytes long.
Data: < / > A0 FC 2F 9B 88 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002889B3150E0, 16 bytes long.
Data: <x / > 78 FC 2F 9B 88 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002889B30FF20, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{275} normal block at 0x000002889B3152C0, 16 bytes long.
Data: <P / > 50 FC 2F 9B 88 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002889B2FFC50, 320 bytes long.
Data: < R1 0 > C0 52 31 9B 88 02 00 00 20 FF 30 9B 88 02 00 00
{273} normal block at 0x000002889B314C30, 16 bytes long.
Data: < ]1 > E0 5D 31 9B 88 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002889B315360, 16 bytes long.
Data: < ]1 > B8 5D 31 9B 88 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002889B310AC0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{270} normal block at 0x000002889B315A40, 16 bytes long.
Data: < ]1 > 90 5D 31 9B 88 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002889B310B80, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{268} normal block at 0x000002889B314F50, 16 bytes long.
Data: < \1 > D8 5C 31 9B 88 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002889B3153B0, 16 bytes long.
Data: < \1 > B0 5C 31 9B 88 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002889B3159A0, 16 bytes long.
Data: < \1 > 88 5C 31 9B 88 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002889B315A90, 16 bytes long.
Data: <`\1 > 60 5C 31 9B 88 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002889B315720, 16 bytes long.
Data: <8\1 > 38 5C 31 9B 88 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002889B3154F0, 16 bytes long.
Data: < \1 > 10 5C 31 9B 88 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002889B3159F0, 16 bytes long.
Data: <`J1 > 60 4A 31 9B 88 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000002889B314A60, 40 bytes long.
Data: < Y1 / > F0 59 31 9B 88 02 00 00 C0 F1 2F 9B 88 02 00 00
{259} normal block at 0x000002889B315310, 16 bytes long.
Data: < [1 > F0 5B 31 9B 88 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000002889B315B30, 16 bytes long.
Data: < [1 > C8 5B 31 9B 88 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000002889B3105E0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{256} normal block at 0x000002889B315590, 16 bytes long.
Data: < [1 > A0 5B 31 9B 88 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000002889B315BA0, 992 bytes long.
Data: < U1 1 > 90 55 31 9B 88 02 00 00 E0 05 31 9B 88 02 00 00
{91} normal block at 0x000002889B310A00, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{90} normal block at 0x000002889B30EE40, 16 bytes long.
Data: < / > E0 E7 2F 9B 88 02 00 00 00 00 00 00 00 00 00 00
{89} normal block at 0x000002889B2FE7E0, 40 bytes long.
Data: <@ 0 1 > 40 EE 30 9B 88 02 00 00 00 0A 31 9B 88 02 00 00
{68} normal block at 0x000002889B30F390, 16 bytes long.
Data: < > 80 EA A4 EB F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002889B30FB10, 16 bytes long.
Data: <@ > 40 E9 A4 EB F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002889B30F750, 16 bytes long.
Data: < W > F8 57 A1 EB F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002889B30F200, 16 bytes long.
Data: < W > D8 57 A1 EB F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002889B30F930, 16 bytes long.
Data: <P > 50 04 A1 EB F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002889B30F7F0, 16 bytes long.
Data: <0 > 30 04 A1 EB F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002889B30EF30, 16 bytes long.
Data: < > E0 02 A1 EB F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002889B30F480, 16 bytes long.
Data: < > 10 04 A1 EB F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000002889B30EE90, 16 bytes long.
Data: <p > 70 04 A1 EB F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000002889B30F4D0, 16 bytes long.
Data: < > 18 C0 9F EB F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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