Task 38683347
| Name | test_567-GPUGRID_TEST_ATM_40STEP_20261023-11-40-RND2937_1 |
| Workunit | 31624897 |
| Created | 27 Oct 2026, 11:27:57 UTC |
| Sent | 27 Oct 2026, 11:28:12 UTC |
| Report deadline | 1 Nov 2026, 11:28:12 UTC |
| Received | 27 Oct 2026, 19:26:57 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 561610 |
| Run time | 36 min 42 sec |
| CPU time | 34 min 49 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 | 675.94 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>
13:53:46 (327392): wrapper (7.9.26016): starting
13:53:46 (327392): 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
13:53:47 (327392): Library/usr/bin/tar.exe exited; CPU time 0.031250
13:53:47 (327392): 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 0x000002C3E0A6E460, 8 bytes long.
Data: < > 00 00 04 E1 C3 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833964} normal block at 0x000002C3E0A75930, 1080 bytes long.
Data: <T 4 > 54 0B 05 00 CD CD CD CD 34 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000002C3E0A72760, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
14:09:22 (329932): wrapper (7.9.26016): starting
14:09:22 (329932): 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 0x000001A5F8B56050, 8 bytes long.
Data: < > 00 00 AF F8 A5 01 00 00
..\lib\diagnostics_win.cpp(417) : {307} normal block at 0x000001A5F8B57390, 1080 bytes long.
Data: <P , > 50 10 05 00 CD CD CD CD 2C 01 00 00 00 00 00 00
Object dump complete.
14:25:58 (329892): wrapper (7.9.26016): starting
14:25:58 (329892): 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 0x00000162BB0C6AA0, 8 bytes long.
Data: < b > 00 00 A0 BC 62 01 00 00
..\lib\diagnostics_win.cpp(417) : {307} normal block at 0x00000162BB0C7390, 1080 bytes long.
Data: < H > 98 18 05 00 CD CD CD CD 48 01 00 00 00 00 00 00
Object dump complete.
14:38:27 (336728): wrapper (7.9.26016): starting
14:38:27 (336728): 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 0x00000243C3136220, 8 bytes long.
Data: < C > 00 00 0C C3 43 02 00 00
..\lib\diagnostics_win.cpp(417) : {307} normal block at 0x00000243C31373D0, 1080 bytes long.
Data: < & P > CC 26 05 00 CD CD CD CD 50 01 00 00 00 00 00 00
Object dump complete.
15:08:27 (327992): wrapper (7.9.26016): starting
15:08:27 (327992): 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
15:26:16 (327992): C:/Windows/system32/cmd.exe exited; CPU time 1021.203125
15:26:16 (327992): 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: 23404854 bytes.
Dumping objects ->
{1555} normal block at 0x0000024BD4F148A0, 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 0x0000024BD4F14830, 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 0x0000024BD4F147C0, 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 0x0000024BD4F14750, 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 0x0000024BD4F14600, 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 0x0000024BD4F097D0, 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 0x0000024BD4F16F00, 8 bytes long.
Data: < K > 00 00 ED D4 4B 02 00 00
{308} normal block at 0x0000024BD4F16730, 8 bytes long.
Data: < s K > 90 73 F1 D4 4B 02 00 00
{299} normal block at 0x0000024BD4F070E0, 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 0x0000024BD4F16460, 16 bytes long.
Data: < r K > 98 72 F1 D4 4B 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x0000024BD4F16410, 16 bytes long.
Data: <pr K > 70 72 F1 D4 4B 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000024BD4F0FE50, 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 0x0000024BD4F16EB0, 16 bytes long.
Data: <Hr K > 48 72 F1 D4 4B 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000024BD4F16E60, 16 bytes long.
Data: < r K > 20 72 F1 D4 4B 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000024BD4F16370, 16 bytes long.
Data: < q K > F8 71 F1 D4 4B 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000024BD4F16AA0, 16 bytes long.
Data: < q K > D0 71 F1 D4 4B 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000024BD4F14980, 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 0x0000024BD4F165F0, 16 bytes long.
Data: <X K > 58 BB EF D4 4B 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000024BD4F0FD30, 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 0x0000024BD4F16870, 16 bytes long.
Data: <0 K > 30 BB EF D4 4B 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000024BD4F16A00, 16 bytes long.
Data: < K > 08 BB EF D4 4B 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000024BD4F163C0, 16 bytes long.
Data: < K > E0 BA EF D4 4B 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000024BD4F169B0, 16 bytes long.
Data: < K > B8 BA EF D4 4B 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000024BD4F16A50, 16 bytes long.
Data: < K > 90 BA EF D4 4B 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000024BD4F16320, 16 bytes long.
Data: <h K > 68 BA EF D4 4B 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000024BD4F0FFD0, 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 0x0000024BD4F16280, 16 bytes long.
Data: <@ K > 40 BA EF D4 4B 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000024BD4EFBA40, 320 bytes long.
Data: < b K K > 80 62 F1 D4 4B 02 00 00 D0 FF F0 D4 4B 02 00 00
{278} normal block at 0x0000024BD4F16640, 16 bytes long.
Data: < q K > B0 71 F1 D4 4B 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000024BD4F16D20, 16 bytes long.
Data: < q K > 88 71 F1 D4 4B 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000024BD4F105D0, 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 0x0000024BD4F16500, 16 bytes long.
Data: <`q K > 60 71 F1 D4 4B 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000024BD4F10570, 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 0x0000024BD4F16140, 16 bytes long.
Data: < p K > A8 70 F1 D4 4B 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000024BD4F16DC0, 16 bytes long.
Data: < p K > 80 70 F1 D4 4B 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000024BD4F16E10, 16 bytes long.
Data: <Xp K > 58 70 F1 D4 4B 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000024BD4F16CD0, 16 bytes long.
Data: <0p K > 30 70 F1 D4 4B 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000024BD4F15FB0, 16 bytes long.
Data: < p K > 08 70 F1 D4 4B 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000024BD4F16B40, 16 bytes long.
Data: < o K > E0 6F F1 D4 4B 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000024BD4F16230, 16 bytes long.
Data: < F K > E0 46 F1 D4 4B 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000024BD4F146E0, 40 bytes long.
Data: <0b K K > 30 62 F1 D4 4B 02 00 00 D0 97 F0 D4 4B 02 00 00
{264} normal block at 0x0000024BD4F16C80, 16 bytes long.
Data: < o K > C0 6F F1 D4 4B 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000024BD4F16D70, 16 bytes long.
Data: < o K > 98 6F F1 D4 4B 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000024BD4F0FAF0, 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 0x0000024BD4F16960, 16 bytes long.
Data: <po K > 70 6F F1 D4 4B 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000024BD4F16F70, 992 bytes long.
Data: <`i K K > 60 69 F1 D4 4B 02 00 00 F0 FA F0 D4 4B 02 00 00
{96} normal block at 0x0000024BD4F10390, 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 0x0000024BD4F0E5B0, 16 bytes long.
Data: < I K > 10 49 F1 D4 4B 02 00 00 00 00 00 00 00 00 00 00
{94} normal block at 0x0000024BD4F14910, 40 bytes long.
Data: < K K > B0 E5 F0 D4 4B 02 00 00 90 03 F1 D4 4B 02 00 00
{73} normal block at 0x0000024BD4F0E060, 16 bytes long.
Data: < i > 80 EA 8E 69 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x0000024BD4F0E510, 16 bytes long.
Data: <@ i > 40 E9 8E 69 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000024BD4F0E4C0, 16 bytes long.
Data: < W i > F8 57 8B 69 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000024BD4F0E600, 16 bytes long.
Data: < W i > D8 57 8B 69 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000024BD4F0E470, 16 bytes long.
Data: <P i > 50 04 8B 69 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000024BD4F0DAC0, 16 bytes long.
Data: <0 i > 30 04 8B 69 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000024BD4F0D980, 16 bytes long.
Data: < i > E0 02 8B 69 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000024BD4F0E2E0, 16 bytes long.
Data: < i > 10 04 8B 69 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000024BD4F0DCF0, 16 bytes long.
Data: <p i > 70 04 8B 69 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000024BD4F0E1A0, 16 bytes long.
Data: < i > 18 C0 89 69 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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