Task 38677633
| Name | test_14-GPUGRID_TEST_ATM_40STEP_20261023-29-40-RND4642_0 |
| Workunit | 31619497 |
| Created | 26 Oct 2026, 14:56:36 UTC |
| Sent | 26 Oct 2026, 14:56:40 UTC |
| Report deadline | 31 Oct 2026, 14:56:40 UTC |
| Received | 26 Oct 2026, 19:21:35 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 645746 |
| Run time | 40 min 11 sec |
| CPU time | 34 min 55 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 | 696.70 MB |
| Peak swap size | 8.37 GB |
| Peak disk usage | 3.03 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
11:40:31 (8856): wrapper (7.9.26016): starting
11:40:31 (8856): 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
11:40:32 (8856): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:40:32 (8856): 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 0x0000000000600200, 8 bytes long.
Data: < X > 00 00 58 00 00 00 00 00
..\lib\diagnostics_win.cpp(417) : {3833950} normal block at 0x000000000062A240, 1080 bytes long.
Data: < ( > DC 28 00 00 CD CD CD CD AC 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x0000000000600EA0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
15:10:56 (5132): wrapper (7.9.26016): starting
15:10:56 (5132): 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
15:21:01 (5132): C:/Windows/system32/cmd.exe exited; CPU time 529.343750
15:21:01 (5132): 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: 10119292 bytes.
Dumping objects ->
{1538} normal block at 0x0000000000466250, 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 0x0000000000466410, 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 0x0000000000466480, 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 0x0000000000466090, 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 0x0000000000466790, 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 0x000000000044E430, 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 0x000000000044F420, 8 bytes long.
Data: < > 00 00 C5 00 00 00 00 00
{301} normal block at 0x000000000045E890, 8 bytes long.
Data: < tF > 80 74 46 00 00 00 00 00
{292} normal block at 0x0000000000457EF0, 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 0x00000000004673F0, 16 bytes long.
Data: <xkF > 78 6B 46 00 00 00 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000000000467080, 16 bytes long.
Data: <PkF > 50 6B 46 00 00 00 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000000000460A00, 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 0x0000000000466D10, 16 bytes long.
Data: <(kF > 28 6B 46 00 00 00 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000000000467350, 16 bytes long.
Data: < kF > 00 6B 46 00 00 00 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000000000467030, 16 bytes long.
Data: < jF > D8 6A 46 00 00 00 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000000000466DB0, 16 bytes long.
Data: < jF > B0 6A 46 00 00 00 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000000004663A0, 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 0x0000000000467300, 16 bytes long.
Data: <x D > 78 FB 44 00 00 00 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000000000045FC20, 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 0x00000000004672B0, 16 bytes long.
Data: <P D > 50 FB 44 00 00 00 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000000004673A0, 16 bytes long.
Data: <( D > 28 FB 44 00 00 00 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000000000466EA0, 16 bytes long.
Data: < D > 00 FB 44 00 00 00 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000000000466FE0, 16 bytes long.
Data: < D > D8 FA 44 00 00 00 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000000000467210, 16 bytes long.
Data: < D > B0 FA 44 00 00 00 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000000000466E00, 16 bytes long.
Data: < D > 88 FA 44 00 00 00 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000000000460700, 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 0x0000000000466F40, 16 bytes long.
Data: <` D > 60 FA 44 00 00 00 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000000000044FA60, 320 bytes long.
Data: <@oF F > 40 6F 46 00 00 00 00 00 00 07 46 00 00 00 00 00
{271} normal block at 0x0000000000466EF0, 16 bytes long.
Data: < jF > 90 6A 46 00 00 00 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000000000467170, 16 bytes long.
Data: <hjF > 68 6A 46 00 00 00 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000000000045FE60, 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 0x0000000000466F90, 16 bytes long.
Data: <@jF > 40 6A 46 00 00 00 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000000000045FBC0, 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 0x0000000000467260, 16 bytes long.
Data: < iF > 88 69 46 00 00 00 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000000000467120, 16 bytes long.
Data: <`iF > 60 69 46 00 00 00 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000000004671C0, 16 bytes long.
Data: <8iF > 38 69 46 00 00 00 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000000004670D0, 16 bytes long.
Data: < iF > 10 69 46 00 00 00 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000000000045E7A0, 16 bytes long.
Data: < hF > E8 68 46 00 00 00 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000000000045E750, 16 bytes long.
Data: < hF > C0 68 46 00 00 00 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000000000045E6B0, 16 bytes long.
Data: <`eF > 60 65 46 00 00 00 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000000000466560, 40 bytes long.
Data: < E 0 D > B0 E6 45 00 00 00 00 00 30 E4 44 00 00 00 00 00
{257} normal block at 0x000000000045ED40, 16 bytes long.
Data: < hF > A0 68 46 00 00 00 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000000000045ECF0, 16 bytes long.
Data: <xhF > 78 68 46 00 00 00 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x0000000000460520, 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 0x000000000045ECA0, 16 bytes long.
Data: <PhF > 50 68 46 00 00 00 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x0000000000466850, 992 bytes long.
Data: < E F > A0 EC 45 00 00 00 00 00 20 05 46 00 00 00 00 00
{89} normal block at 0x00000000004604C0, 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 0x000000000045E700, 16 bytes long.
Data: <P D > 50 EF 44 00 00 00 00 00 00 00 00 00 00 00 00 00
{87} normal block at 0x000000000044EF50, 40 bytes long.
Data: < E F > 00 E7 45 00 00 00 00 00 C0 04 46 00 00 00 00 00
{66} normal block at 0x000000000045EA70, 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 0x000000000045EA20, 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 0x000000000045E610, 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 0x000000000045EBB0, 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 0x000000000045EC00, 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 0x000000000045E7F0, 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 0x000000000045E930, 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 0x000000000045EB10, 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 0x000000000045E980, 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 0x000000000045E9D0, 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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