Task 38681472
| Name | test_731-GPUGRID_TEST_ATM_40STEP_20261023-22-40-RND6957_0 |
| Workunit | 31623136 |
| Created | 27 Oct 2026, 4:07:16 UTC |
| Sent | 27 Oct 2026, 4:07:23 UTC |
| Report deadline | 1 Nov 2026, 4:07:23 UTC |
| Received | 27 Oct 2026, 5:30:33 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 646261 |
| Run time | 21 min 15 sec |
| CPU time | 21 min 15 sec |
| Validate state | Valid |
| Credit | 60,000.00 |
| Device peak FLOPS | 39,048.75 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 731.20 MB |
| Peak swap size | 13.03 GB |
| Peak disk usage | 3.03 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
06:03:48 (24492): wrapper (7.9.26016): starting
06:03:48 (24492): 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
06:03:49 (24492): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:03:49 (24492): 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) : {3835431} normal block at 0x0000026BC940E000, 8 bytes long.
Data: < = k > 00 00 3D C9 6B 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833966} normal block at 0x0000026BCB0E4770, 1080 bytes long.
Data: <h , > 68 A0 00 00 CD CD CD CD 2C 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000026BC94120E0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
06:22:23 (33064): wrapper (7.9.26016): starting
06:22:23 (33064): 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
06:30:07 (33064): C:/Windows/system32/cmd.exe exited; CPU time 366.281250
06:30:07 (33064): 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: 8872498 bytes.
Dumping objects ->
{1861} normal block at 0x000002475BDF4550, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1850} normal block at 0x000002475BDF4470, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1839} normal block at 0x000002475BDF42B0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1828} normal block at 0x000002475BDF3FA0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1817} normal block at 0x000002475BDF45C0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1786} normal block at 0x000002475BDDF880, 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) : {1773} normal block at 0x000002475BDF6280, 8 bytes long.
Data: < 6\G > 00 00 36 5C 47 02 00 00
{309} normal block at 0x000002475BDF6B40, 8 bytes long.
Data: < o [G > D0 6F DF 5B 47 02 00 00
{300} normal block at 0x000002475BDE6A80, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{299} normal block at 0x000002475BDF5FB0, 16 bytes long.
Data: < n [G > D8 6E DF 5B 47 02 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000002475BDF5EC0, 16 bytes long.
Data: < n [G > B0 6E DF 5B 47 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000002475BDEF730, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{296} normal block at 0x000002475BDF6AF0, 16 bytes long.
Data: < n [G > 88 6E DF 5B 47 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000002475BDF6370, 16 bytes long.
Data: <`n [G > 60 6E DF 5B 47 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000002475BDF5C40, 16 bytes long.
Data: <8n [G > 38 6E DF 5B 47 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000002475BDF6780, 16 bytes long.
Data: < n [G > 10 6E DF 5B 47 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000002475BDF4010, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{291} normal block at 0x000002475BDF6AA0, 16 bytes long.
Data: < [G > F8 F3 DD 5B 47 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002475BDEFFD0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{289} normal block at 0x000002475BDF5CE0, 16 bytes long.
Data: < [G > D0 F3 DD 5B 47 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000002475BDF6730, 16 bytes long.
Data: < [G > A8 F3 DD 5B 47 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002475BDF6690, 16 bytes long.
Data: < [G > 80 F3 DD 5B 47 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002475BDF6A50, 16 bytes long.
Data: <X [G > 58 F3 DD 5B 47 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002475BDF6A00, 16 bytes long.
Data: <0 [G > 30 F3 DD 5B 47 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002475BDF6320, 16 bytes long.
Data: < [G > 08 F3 DD 5B 47 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002475BDEFA90, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{281} normal block at 0x000002475BDF61E0, 16 bytes long.
Data: < [G > E0 F2 DD 5B 47 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002475BDDF2E0, 320 bytes long.
Data: < a [G [G > E0 61 DF 5B 47 02 00 00 90 FA DE 5B 47 02 00 00
{279} normal block at 0x000002475BDF65F0, 16 bytes long.
Data: < m [G > F0 6D DF 5B 47 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002475BDF6190, 16 bytes long.
Data: < m [G > C8 6D DF 5B 47 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002475BDEF850, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{276} normal block at 0x000002475BDF6910, 16 bytes long.
Data: < m [G > A0 6D DF 5B 47 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002475BDEF670, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{274} normal block at 0x000002475BDF62D0, 16 bytes long.
Data: < l [G > E8 6C DF 5B 47 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002475BDF5E70, 16 bytes long.
Data: < l [G > C0 6C DF 5B 47 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002475BDF6640, 16 bytes long.
Data: < l [G > 98 6C DF 5B 47 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002475BDF68C0, 16 bytes long.
Data: <pl [G > 70 6C DF 5B 47 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002475BDF66E0, 16 bytes long.
Data: <Hl [G > 48 6C DF 5B 47 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002475BDF6050, 16 bytes long.
Data: < l [G > 20 6C DF 5B 47 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002475BDF6870, 16 bytes long.
Data: < D [G > E0 44 DF 5B 47 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002475BDF44E0, 40 bytes long.
Data: <ph [G [G > 70 68 DF 5B 47 02 00 00 80 F8 DD 5B 47 02 00 00
{265} normal block at 0x000002475BDF6230, 16 bytes long.
Data: < l [G > 00 6C DF 5B 47 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002475BDF65A0, 16 bytes long.
Data: < k [G > D8 6B DF 5B 47 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002475BDF0030, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{262} normal block at 0x000002475BDF5E20, 16 bytes long.
Data: < k [G > B0 6B DF 5B 47 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002475BDF6BB0, 992 bytes long.
Data: < ^ [G 0 [G > 20 5E DF 5B 47 02 00 00 30 00 DF 5B 47 02 00 00
{97} normal block at 0x000002475BDEFD90, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{96} normal block at 0x000002475BDEE320, 16 bytes long.
Data: <@B [G > 40 42 DF 5B 47 02 00 00 00 00 00 00 00 00 00 00
{95} normal block at 0x000002475BDF4240, 40 bytes long.
Data: < [G [G > 20 E3 DE 5B 47 02 00 00 90 FD DE 5B 47 02 00 00
{74} normal block at 0x000002475BDEDA60, 16 bytes long.
Data: < T > 80 EA 54 92 F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000002475BDEDFB0, 16 bytes long.
Data: <@ T > 40 E9 54 92 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000002475BDEDAB0, 16 bytes long.
Data: < WQ > F8 57 51 92 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000002475BDEDCE0, 16 bytes long.
Data: < WQ > D8 57 51 92 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000002475BDEE410, 16 bytes long.
Data: <P Q > 50 04 51 92 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002475BDEE2D0, 16 bytes long.
Data: <0 Q > 30 04 51 92 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002475BDEE190, 16 bytes long.
Data: < Q > E0 02 51 92 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002475BDEE140, 16 bytes long.
Data: < Q > 10 04 51 92 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002475BDEDD80, 16 bytes long.
Data: <p Q > 70 04 51 92 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002475BDEE640, 16 bytes long.
Data: < O > 18 C0 4F 92 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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