Task 38696659
| Name | test_996-GPUGRID_TEST_ATM_40STEP_20261023-38-40-RND4488_0 |
| Workunit | 31637280 |
| Created | 1 Nov 2026, 3:03:13 UTC |
| Sent | 1 Nov 2026, 3:03:19 UTC |
| Report deadline | 6 Nov 2026, 3:03:19 UTC |
| Received | 2 Nov 2026, 1:40:55 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 597196 |
| Run time | 43 min 24 sec |
| CPU time | 27 min 37 sec |
| Validate state | Valid |
| Credit | 60,000.00 |
| Device peak FLOPS | 16,200.74 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 708.45 MB |
| Peak swap size | 8.40 GB |
| Peak disk usage | 3.03 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
12:36:05 (32700): wrapper (7.9.26016): starting
12:36:05 (32700): 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
12:36:07 (32700): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:36:07 (32700): 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) : {3835195} normal block at 0x000001906D9FA300, 8 bytes long.
Data: < o > 00 00 D1 6F 90 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833958} normal block at 0x000001906DA52210, 1080 bytes long.
Data: <l. > 6C 2E 00 00 CD CD CD CD 90 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001906D9DAF80, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
13:07:54 (12908): wrapper (7.9.26016): starting
13:07:54 (12908): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849878} normal block at 0x000001D1A4405880, 8 bytes long.
Data: < > 00 00 8B A4 D1 01 00 00
..\lib\diagnostics_win.cpp(417) : {3848641} normal block at 0x000001D1A6408EC0, 1080 bytes long.
Data: < / > A8 2F 00 00 CD CD CD CD BC 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001D1A43EB430, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
13:16:19 (44520): wrapper (7.9.26016): starting
13:16:19 (44520): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849878} normal block at 0x000001C7FD4C5A70, 8 bytes long.
Data: < > 00 00 EE FE C7 01 00 00
..\lib\diagnostics_win.cpp(417) : {3848641} normal block at 0x000001C7FF3CB230, 1080 bytes long.
Data: <xu > 78 75 00 00 CD CD CD CD 88 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001C7FD4AACB0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
13:31:39 (33876): wrapper (7.9.26016): starting
13:31:39 (33876): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849878} normal block at 0x000001DA82C36F10, 8 bytes long.
Data: < > 00 00 B6 84 DA 01 00 00
..\lib\diagnostics_win.cpp(417) : {3848641} normal block at 0x000001DA84ABDF00, 1080 bytes long.
Data: <h p > 68 8E 00 00 CD CD CD CD 70 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001DA82C1AF30, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
18:05:50 (3376): wrapper (7.9.26016): starting
18:05:50 (3376): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849878} normal block at 0x000001A96FEF3F80, 8 bytes long.
Data: < Up > 00 00 55 70 A9 01 00 00
..\lib\diagnostics_win.cpp(417) : {3848641} normal block at 0x000001A9720E8B30, 1080 bytes long.
Data: < > F0 16 00 00 CD CD CD CD D0 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001A96FEDAB70, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
18:32:32 (43968): wrapper (7.9.26016): starting
18:32:32 (43968): 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
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
18:40:11 (43968): C:/Windows/system32/cmd.exe exited; CPU time 412.140625
18:40:11 (43968): 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: 9959058 bytes.
Dumping objects ->
{3849966} normal block at 0x000001C3FE4D5E20, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3849955} normal block at 0x000001C3FE4D5800, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3849944} normal block at 0x000001C3FE4D5560, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3849933} normal block at 0x000001C3FE4D5870, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3849922} normal block at 0x000001C3FE4D5330, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3849891} normal block at 0x000001C3FEFFEA20, 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) : {3849878} normal block at 0x000001C3FE4D6780, 8 bytes long.
Data: < –þÃ > 00 00 96 FE C3 01 00 00
{3848642} normal block at 0x000001C3FE4D6FF0, 8 bytes long.
Data: <° ÿÃ > B0 8D 08 FF C3 01 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001C3FE4BB1B0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001C3FE4BCFD0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{295} normal block at 0x000001C3FE4D6A00, 16 bytes long.
Data: <HåMþÃ > 48 E5 4D FE C3 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001C3FE4D6B90, 16 bytes long.
Data: < åMþÃ > 20 E5 4D FE C3 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001C3FE4E0CA0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{292} normal block at 0x000001C3FE4D6CD0, 16 bytes long.
Data: <øäMþÃ > F8 E4 4D FE C3 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001C3FE4D69B0, 16 bytes long.
Data: <ÐäMþÃ > D0 E4 4D FE C3 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001C3FE4D6910, 16 bytes long.
Data: <¨äMþà > A8 E4 4D FE C3 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001C3FE4D6DC0, 16 bytes long.
Data: < äMþÃ > 80 E4 4D FE C3 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001C3FE4DB760, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{287} normal block at 0x000001C3FE4D68C0, 16 bytes long.
Data: <XßMþÃ > 58 DF 4D FE C3 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001C3FE4E0D60, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{285} normal block at 0x000001C3FE4D6EB0, 16 bytes long.
Data: <0ßMþÃ > 30 DF 4D FE C3 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001C3FE4D6870, 16 bytes long.
Data: < ßMþÃ > 08 DF 4D FE C3 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001C3FE4D6820, 16 bytes long.
Data: <àÞMþÃ > E0 DE 4D FE C3 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001C3FE4D67D0, 16 bytes long.
Data: <¸ÞMþÃ > B8 DE 4D FE C3 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001C3FE4D66E0, 16 bytes long.
Data: < ÞMþÃ > 90 DE 4D FE C3 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001C3FE4D6690, 16 bytes long.
Data: <hÞMþÃ > 68 DE 4D FE C3 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001C3FE4E06A0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{277} normal block at 0x000001C3FE4D6410, 16 bytes long.
Data: <@ÞMþÃ > 40 DE 4D FE C3 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001C3FE4DDE40, 320 bytes long.
Data: < dMþÃ   NþÃ > 10 64 4D FE C3 01 00 00 A0 06 4E FE C3 01 00 00
{275} normal block at 0x000001C3FE4D6730, 16 bytes long.
Data: <`äMþÃ > 60 E4 4D FE C3 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001C3FE4D65F0, 16 bytes long.
Data: <8äMþÃ > 38 E4 4D FE C3 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001C3FE4DFF80, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{272} normal block at 0x000001C3FE4D6C80, 16 bytes long.
Data: < äMþÃ > 10 E4 4D FE C3 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001C3FE4E02E0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{270} normal block at 0x000001C3FE4D7090, 16 bytes long.
Data: <XãMþÃ > 58 E3 4D FE C3 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001C3FE4D6960, 16 bytes long.
Data: <0ãMþÃ > 30 E3 4D FE C3 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001C3FE4D6F00, 16 bytes long.
Data: < ãMþÃ > 08 E3 4D FE C3 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001C3FE4D6E60, 16 bytes long.
Data: <àâMþÃ > E0 E2 4D FE C3 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001C3FE4D65A0, 16 bytes long.
Data: <¸âMþà > B8 E2 4D FE C3 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001C3FE4D6D70, 16 bytes long.
Data: < âMþÃ > 90 E2 4D FE C3 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001C3FE4D6550, 16 bytes long.
Data: <ð¶Mþà > F0 B6 4D FE C3 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001C3FE4DB6F0, 40 bytes long.
Data: <PeMþÃ êÿþÃ > 50 65 4D FE C3 01 00 00 20 EA FF FE C3 01 00 00
{261} normal block at 0x000001C3FE4D6500, 16 bytes long.
Data: <pâMþÃ > 70 E2 4D FE C3 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001C3FE4D64B0, 16 bytes long.
Data: <HâMþÃ > 48 E2 4D FE C3 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001C3FE4E0100, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{258} normal block at 0x000001C3FE4D6640, 16 bytes long.
Data: < âMþÃ > 20 E2 4D FE C3 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001C3FE4DE220, 992 bytes long.
Data: <@fMþÃ NþÃ > 40 66 4D FE C3 01 00 00 00 01 4E FE C3 01 00 00
{93} normal block at 0x000001C3FE4C3490, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{92} normal block at 0x000001C3FE4D9D90, 16 bytes long.
Data: <pºMþÃ > 70 BA 4D FE C3 01 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000001C3FE4DBA70, 40 bytes long.
Data: < MþÃ 4LþÃ > 90 9D 4D FE C3 01 00 00 90 34 4C FE C3 01 00 00
{70} normal block at 0x000001C3FE4D9CF0, 16 bytes long.
Data: < êSUö > 80 EA 53 55 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001C3FE4D9CA0, 16 bytes long.
Data: <@éSUö > 40 E9 53 55 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001C3FE4D9C50, 16 bytes long.
Data: <øWPUö > F8 57 50 55 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001C3FE4D9C00, 16 bytes long.
Data: <ØWPUö > D8 57 50 55 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001C3FE4D9AC0, 16 bytes long.
Data: <P PUö > 50 04 50 55 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001C3FE4D9A70, 16 bytes long.
Data: <0 PUö > 30 04 50 55 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001C3FE4D99D0, 16 bytes long.
Data: <à PUö > E0 02 50 55 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001C3FE4D9520, 16 bytes long.
Data: < PUö > 10 04 50 55 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001C3FE4D9430, 16 bytes long.
Data: <p PUö > 70 04 50 55 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001C3FE4D9840, 16 bytes long.
Data: < ÀNUö > 18 C0 4E 55 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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