Task 38675986
| Name | test_14-GPUGRID_TEST_ATM_40STEP_20261023-28-40-RND4642_0 |
| Workunit | 31617926 |
| Created | 26 Oct 2026, 9:55:02 UTC |
| Sent | 26 Oct 2026, 9:55:09 UTC |
| Report deadline | 31 Oct 2026, 9:55:09 UTC |
| Received | 26 Oct 2026, 14:56:23 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 645746 |
| Run time | 40 min 13 sec |
| CPU time | 34 min 50 sec |
| Validate state | Valid |
| Credit | 60,000.00 |
| Device peak FLOPS | 12,741.16 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 690.66 MB |
| Peak swap size | 8.37 GB |
| Peak disk usage | 4.18 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
07:21:56 (8796): wrapper (7.9.26016): starting
07:21:56 (8796): 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
07:21:57 (8796): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:21:57 (8796): 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) : {3835100} normal block at 0x00000000004EFBC0, 8 bytes long.
Data: < J > 00 00 4A 00 00 00 00 00
..\lib\diagnostics_win.cpp(417) : {3833950} normal block at 0x000000000051A240, 1080 bytes long.
Data: <|* \ > 7C 2A 00 00 CD CD CD CD 5C 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x00000000004F0720, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
10:49:28 (14124): wrapper (7.9.26016): starting
10:49:28 (14124): 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
10:55:39 (14124): C:/Windows/system32/cmd.exe exited; CPU time 314.109375
10:55:39 (14124): 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: 6176576 bytes.
Dumping objects ->
{1538} normal block at 0x0000000000565AA0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1527} normal block at 0x0000000000565D40, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1516} normal block at 0x0000000000565B10, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1505} normal block at 0x0000000000565A30, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1494} normal block at 0x0000000000565800, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1463} normal block at 0x000000000054C220, 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) : {1450} normal block at 0x0000000000566A90, 8 bytes long.
Data: < > 00 00 C5 00 00 00 00 00
{301} normal block at 0x0000000000566900, 8 bytes long.
Data: < OV > E0 4F 56 00 00 00 00 00
{292} normal block at 0x0000000000556A60, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{291} normal block at 0x0000000000566C20, 16 bytes long.
Data: < dV > E8 64 56 00 00 00 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000000000566B80, 16 bytes long.
Data: < dV > C0 64 56 00 00 00 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000000000055FDD0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{288} normal block at 0x00000000005670D0, 16 bytes long.
Data: < dV > 98 64 56 00 00 00 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000000005669F0, 16 bytes long.
Data: <pdV > 70 64 56 00 00 00 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000000000566E00, 16 bytes long.
Data: <HdV > 48 64 56 00 00 00 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000000000566860, 16 bytes long.
Data: < dV > 20 64 56 00 00 00 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000000000565CD0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{283} normal block at 0x0000000000566D10, 16 bytes long.
Data: < _V > 18 5F 56 00 00 00 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000000000055FE90, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{281} normal block at 0x0000000000567350, 16 bytes long.
Data: < ^V > F0 5E 56 00 00 00 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000000000566630, 16 bytes long.
Data: < ^V > C8 5E 56 00 00 00 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000000000566EA0, 16 bytes long.
Data: < ^V > A0 5E 56 00 00 00 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000000005669A0, 16 bytes long.
Data: <x^V > 78 5E 56 00 00 00 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000000005668B0, 16 bytes long.
Data: <P^V > 50 5E 56 00 00 00 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000000000567260, 16 bytes long.
Data: <(^V > 28 5E 56 00 00 00 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000000000055F9B0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{273} normal block at 0x0000000000566BD0, 16 bytes long.
Data: < ^V > 00 5E 56 00 00 00 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000000000565E00, 320 bytes long.
Data: < kV U > D0 6B 56 00 00 00 00 00 B0 F9 55 00 00 00 00 00
{271} normal block at 0x0000000000566DB0, 16 bytes long.
Data: < dV > 00 64 56 00 00 00 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000000000566CC0, 16 bytes long.
Data: < cV > D8 63 56 00 00 00 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000000000055F650, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{268} normal block at 0x0000000000566950, 16 bytes long.
Data: < cV > B0 63 56 00 00 00 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000000000055F410, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{266} normal block at 0x0000000000567300, 16 bytes long.
Data: < bV > F8 62 56 00 00 00 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000000005666D0, 16 bytes long.
Data: < bV > D0 62 56 00 00 00 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000000005674E0, 16 bytes long.
Data: < bV > A8 62 56 00 00 00 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000000000567580, 16 bytes long.
Data: < bV > 80 62 56 00 00 00 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000000000560920, 16 bytes long.
Data: <XbV > 58 62 56 00 00 00 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000000000560830, 16 bytes long.
Data: <0bV > 30 62 56 00 00 00 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000000000560510, 16 bytes long.
Data: <`\V > 60 5C 56 00 00 00 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000000000565C60, 40 bytes long.
Data: < V T > 10 05 56 00 00 00 00 00 20 C2 54 00 00 00 00 00
{257} normal block at 0x0000000000560380, 16 bytes long.
Data: < bV > 10 62 56 00 00 00 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x00000000005607E0, 16 bytes long.
Data: < aV > E8 61 56 00 00 00 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000000000055FE30, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{254} normal block at 0x0000000000560C90, 16 bytes long.
Data: < aV > C0 61 56 00 00 00 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x00000000005661C0, 992 bytes long.
Data: < V 0 U > 90 0C 56 00 00 00 00 00 30 FE 55 00 00 00 00 00
{89} normal block at 0x000000000055F530, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{88} normal block at 0x0000000000560560, 16 bytes long.
Data: < T > B0 C1 54 00 00 00 00 00 00 00 00 00 00 00 00 00
{87} normal block at 0x000000000054C1B0, 40 bytes long.
Data: <` V 0 U > 60 05 56 00 00 00 00 00 30 F5 55 00 00 00 00 00
{66} normal block at 0x00000000005600B0, 16 bytes long.
Data: < Wf > 80 EA 57 66 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000000000560DD0, 16 bytes long.
Data: <@ Wf > 40 E9 57 66 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000000000560650, 16 bytes long.
Data: < WTf > F8 57 54 66 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000000000560970, 16 bytes long.
Data: < WTf > D8 57 54 66 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000000000560AB0, 16 bytes long.
Data: <P Tf > 50 04 54 66 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000000000560E70, 16 bytes long.
Data: <0 Tf > 30 04 54 66 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000000000560F10, 16 bytes long.
Data: < Tf > E0 02 54 66 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x00000000005608D0, 16 bytes long.
Data: < Tf > 10 04 54 66 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x00000000005606A0, 16 bytes long.
Data: <p Tf > 70 04 54 66 F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x00000000005601A0, 16 bytes long.
Data: < Rf > 18 C0 52 66 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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