Task 38656355
| Name | test_563-GPUGRID_TEST_ATM_40STEP_20261023-5-40-RND8357_0 |
| Workunit | 31600088 |
| Created | 24 Oct 2026, 10:32:40 UTC |
| Sent | 24 Oct 2026, 10:49:07 UTC |
| Report deadline | 29 Oct 2026, 10:49:07 UTC |
| Received | 24 Oct 2026, 21:04:27 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 561610 |
| Run time | 41 min 9 sec |
| CPU time | 39 min 1 sec |
| Validate state | Valid |
| Credit | 60,000.00 |
| Device peak FLOPS | 5,156.89 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 675.05 MB |
| Peak swap size | 5.21 GB |
| Peak disk usage | 3.03 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
14:55:05 (263248): wrapper (7.9.26016): starting
14:55:05 (263248): 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
14:55:06 (263248): Library/usr/bin/tar.exe exited; CPU time 0.031250
14:55:06 (263248): 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) : {3835124} normal block at 0x000001BA7A4AE870, 8 bytes long.
Data: < z > 00 00 96 7A BA 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833964} normal block at 0x000001BA7A4B5930, 1080 bytes long.
Data: <X 4 > 58 F8 03 00 CD CD CD CD 34 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000001BA7A4B1AE0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
15:15:08 (259404): wrapper (7.9.26016): starting
15:15:08 (259404): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1467} normal block at 0x0000021199886FD0, 8 bytes long.
Data: < > 00 00 84 99 11 02 00 00
..\lib\diagnostics_win.cpp(417) : {307} normal block at 0x00000211998864C0, 1080 bytes long.
Data: < P > 10 EF 03 00 CD CD CD CD 50 01 00 00 00 00 00 00
Object dump complete.
15:32:45 (219820): wrapper (7.9.26016): starting
15:32:45 (219820): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1467} normal block at 0x00000286E57D6330, 8 bytes long.
Data: < > 00 00 CD E5 86 02 00 00
..\lib\diagnostics_win.cpp(417) : {307} normal block at 0x00000286E57D7350, 1080 bytes long.
Data: < 1 P > 8C 31 03 00 CD CD CD CD 50 01 00 00 00 00 00 00
Object dump complete.
15:52:10 (260188): wrapper (7.9.26016): starting
15:52:10 (260188): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1467} normal block at 0x000002197DF06E10, 8 bytes long.
Data: < 5~ > 00 00 35 7E 19 02 00 00
..\lib\diagnostics_win.cpp(417) : {307} normal block at 0x000002197DF07390, 1080 bytes long.
Data: <t H > 74 FA 03 00 CD CD CD CD 48 01 00 00 00 00 00 00
Object dump complete.
15:58:49 (256072): wrapper (7.9.26016): starting
15:58:49 (256072): 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
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
16:22:39 (256072): C:/Windows/system32/cmd.exe exited; CPU time 1380.640625
16:22:39 (256072): 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: 28071624 bytes.
Dumping objects ->
{1555} normal block at 0x00000257CB826840, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1544} normal block at 0x00000257CB8267D0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1533} normal block at 0x00000257CB826B50, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1522} normal block at 0x00000257CB826990, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1511} normal block at 0x00000257CB826920, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1480} normal block at 0x00000257CB80C7B0, 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) : {1467} normal block at 0x00000257CB828E30, 8 bytes long.
Data: < W > 00 00 DC CB 57 02 00 00
{308} normal block at 0x00000257CB8284D0, 8 bytes long.
Data: < u W > F0 75 82 CB 57 02 00 00
{299} normal block at 0x00000257CB8188F0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{298} normal block at 0x00000257CB828430, 16 bytes long.
Data: < W > 18 97 82 CB 57 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x00000257CB829290, 16 bytes long.
Data: < W > F0 96 82 CB 57 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x00000257CB821A80, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{295} normal block at 0x00000257CB828DE0, 16 bytes long.
Data: < W > C8 96 82 CB 57 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000257CB828D40, 16 bytes long.
Data: < W > A0 96 82 CB 57 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000257CB8287A0, 16 bytes long.
Data: <x W > 78 96 82 CB 57 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000257CB828750, 16 bytes long.
Data: <P W > 50 96 82 CB 57 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000257CB826760, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{290} normal block at 0x00000257CB829240, 16 bytes long.
Data: <H~ W > 48 7E 82 CB 57 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000257CB8220E0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{288} normal block at 0x00000257CB829380, 16 bytes long.
Data: < ~ W > 20 7E 82 CB 57 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000257CB828700, 16 bytes long.
Data: < } W > F8 7D 82 CB 57 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000257CB8289D0, 16 bytes long.
Data: < } W > D0 7D 82 CB 57 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000257CB828480, 16 bytes long.
Data: < } W > A8 7D 82 CB 57 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000257CB829330, 16 bytes long.
Data: < } W > 80 7D 82 CB 57 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000257CB828840, 16 bytes long.
Data: <X} W > 58 7D 82 CB 57 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000257CB8222C0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{280} normal block at 0x00000257CB828B60, 16 bytes long.
Data: <0} W > 30 7D 82 CB 57 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000257CB827D30, 320 bytes long.
Data: <` W " W > 60 8B 82 CB 57 02 00 00 C0 22 82 CB 57 02 00 00
{278} normal block at 0x00000257CB8288E0, 16 bytes long.
Data: <0 W > 30 96 82 CB 57 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000257CB828930, 16 bytes long.
Data: < W > 08 96 82 CB 57 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000257CB8223E0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{275} normal block at 0x00000257CB829150, 16 bytes long.
Data: < W > E0 95 82 CB 57 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000257CB821EA0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{273} normal block at 0x00000257CB828CF0, 16 bytes long.
Data: <( W > 28 95 82 CB 57 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000257CB8286B0, 16 bytes long.
Data: < W > 00 95 82 CB 57 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000257CB829100, 16 bytes long.
Data: < W > D8 94 82 CB 57 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000257CB828980, 16 bytes long.
Data: < W > B0 94 82 CB 57 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000257CB828A70, 16 bytes long.
Data: < W > 88 94 82 CB 57 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000257CB828660, 16 bytes long.
Data: <` W > 60 94 82 CB 57 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000257CB828CA0, 16 bytes long.
Data: < f W > F0 66 82 CB 57 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000257CB8266F0, 40 bytes long.
Data: < W W > A0 8C 82 CB 57 02 00 00 B0 C7 80 CB 57 02 00 00
{264} normal block at 0x00000257CB8291F0, 16 bytes long.
Data: <@ W > 40 94 82 CB 57 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000257CB8292E0, 16 bytes long.
Data: < W > 18 94 82 CB 57 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000257CB8225C0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{261} normal block at 0x00000257CB828610, 16 bytes long.
Data: < W > F0 93 82 CB 57 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000257CB8293F0, 992 bytes long.
Data: < W % W > 10 86 82 CB 57 02 00 00 C0 25 82 CB 57 02 00 00
{96} normal block at 0x00000257CB8224A0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{95} normal block at 0x00000257CB820450, 16 bytes long.
Data: < h W > B0 68 82 CB 57 02 00 00 00 00 00 00 00 00 00 00
{94} normal block at 0x00000257CB8268B0, 40 bytes long.
Data: <P W $ W > 50 04 82 CB 57 02 00 00 A0 24 82 CB 57 02 00 00
{73} normal block at 0x00000257CB81FFF0, 16 bytes long.
Data: < > 80 EA 85 84 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x00000257CB81FAA0, 16 bytes long.
Data: <@ > 40 E9 85 84 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x00000257CB820950, 16 bytes long.
Data: < W > F8 57 82 84 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x00000257CB81FE60, 16 bytes long.
Data: < W > D8 57 82 84 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000257CB8202C0, 16 bytes long.
Data: <P > 50 04 82 84 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000257CB820180, 16 bytes long.
Data: <0 > 30 04 82 84 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000257CB81FF00, 16 bytes long.
Data: < > E0 02 82 84 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000257CB81FF50, 16 bytes long.
Data: < > 10 04 82 84 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000257CB820360, 16 bytes long.
Data: <p > 70 04 82 84 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000257CB820720, 16 bytes long.
Data: < > 18 C0 80 84 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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