Task 38658669
| Name | test_1019-GPUGRID_TEST_ATM_2STEP_20261024-0-2-RND5549_0 |
| Workunit | 31602239 |
| Created | 24 Oct 2026, 12:53:38 UTC |
| Sent | 24 Oct 2026, 13:55:52 UTC |
| Report deadline | 29 Oct 2026, 13:55:52 UTC |
| Received | 24 Oct 2026, 22:03:09 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 654638 |
| Run time | 38 min 23 sec |
| CPU time | 35 min 1 sec |
| Validate state | Valid |
| Credit | 60,000.00 |
| Device peak FLOPS | 19,725.86 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 726.32 MB |
| Peak swap size | 5.44 GB |
| Peak disk usage | 2.97 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
18:29:23 (38620): wrapper (7.9.26016): starting
18:29:23 (38620): 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
18:29:25 (38620): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:29:25 (38620): 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\2\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\2\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) : {3835349} normal block at 0x000001D31029E6D0, 8 bytes long.
Data: < % > 00 00 25 10 D3 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833966} normal block at 0x000001D311F36840, 1080 bytes long.
Data: < x > A8 13 00 00 CD CD CD CD 78 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001D3102A2EC0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
19:07:07 (6604): wrapper (7.9.26016): starting
19:07:07 (6604): 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\2\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
19:10:01 (6604): C:/Windows/system32/cmd.exe exited; CPU time 138.265625
19:10:01 (6604): 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: 4073296 bytes.
Dumping objects ->
{1779} normal block at 0x0000026A1C2059D0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1768} normal block at 0x0000026A1C2057A0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1757} normal block at 0x0000026A1C205500, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1746} normal block at 0x0000026A1C205960, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1735} normal block at 0x0000026A1C2055E0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1704} normal block at 0x0000026A1C1EECD0, 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) : {1691} normal block at 0x0000026A1C206130, 8 bytes long.
Data: < u j > 00 00 75 1C 6A 02 00 00
{309} normal block at 0x0000026A1C206720, 8 bytes long.
Data: <0s j > 30 73 20 1C 6A 02 00 00
{300} normal block at 0x0000026A1C1F68D0, 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 0x0000026A1C2063B0, 16 bytes long.
Data: <8r j > 38 72 20 1C 6A 02 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x0000026A1C2060E0, 16 bytes long.
Data: < r j > 10 72 20 1C 6A 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x0000026A1C200510, 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 0x0000026A1C206C20, 16 bytes long.
Data: < q j > E8 71 20 1C 6A 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000026A1C206180, 16 bytes long.
Data: < q j > C0 71 20 1C 6A 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000026A1C206680, 16 bytes long.
Data: < q j > 98 71 20 1C 6A 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000026A1C206B30, 16 bytes long.
Data: <pq j > 70 71 20 1C 6A 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000026A1C205880, 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 0x0000026A1C206400, 16 bytes long.
Data: <h j > 68 EC 1E 1C 6A 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000026A1C200450, 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 0x0000026A1C206D60, 16 bytes long.
Data: <@ j > 40 EC 1E 1C 6A 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000026A1C206090, 16 bytes long.
Data: < j > 18 EC 1E 1C 6A 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000026A1C206630, 16 bytes long.
Data: < j > F0 EB 1E 1C 6A 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000026A1C206040, 16 bytes long.
Data: < j > C8 EB 1E 1C 6A 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000026A1C206540, 16 bytes long.
Data: < j > A0 EB 1E 1C 6A 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000026A1C206950, 16 bytes long.
Data: <x j > 78 EB 1E 1C 6A 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000026A1C1FF910, 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 0x0000026A1C205FA0, 16 bytes long.
Data: <P j > 50 EB 1E 1C 6A 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000026A1C1EEB50, 320 bytes long.
Data: < _ j j > A0 5F 20 1C 6A 02 00 00 10 F9 1F 1C 6A 02 00 00
{279} normal block at 0x0000026A1C206BD0, 16 bytes long.
Data: <Pq j > 50 71 20 1C 6A 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000026A1C205FF0, 16 bytes long.
Data: <(q j > 28 71 20 1C 6A 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000026A1C200270, 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 0x0000026A1C206810, 16 bytes long.
Data: < q j > 00 71 20 1C 6A 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000026A1C2004B0, 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 0x0000026A1C206450, 16 bytes long.
Data: <Hp j > 48 70 20 1C 6A 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000026A1C206A90, 16 bytes long.
Data: < p j > 20 70 20 1C 6A 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000026A1C206E00, 16 bytes long.
Data: < o j > F8 6F 20 1C 6A 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000026A1C205F50, 16 bytes long.
Data: < o j > D0 6F 20 1C 6A 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000026A1C206AE0, 16 bytes long.
Data: < o j > A8 6F 20 1C 6A 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000026A1C2064A0, 16 bytes long.
Data: < o j > 80 6F 20 1C 6A 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000026A1C2062C0, 16 bytes long.
Data: < T j > 90 54 20 1C 6A 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000026A1C205490, 40 bytes long.
Data: < b j j > C0 62 20 1C 6A 02 00 00 D0 EC 1E 1C 6A 02 00 00
{265} normal block at 0x0000026A1C206590, 16 bytes long.
Data: <`o j > 60 6F 20 1C 6A 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000026A1C206900, 16 bytes long.
Data: <8o j > 38 6F 20 1C 6A 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000026A1C200030, 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 0x0000026A1C2069A0, 16 bytes long.
Data: < o j > 10 6F 20 1C 6A 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000026A1C206F10, 992 bytes long.
Data: < i j 0 j > A0 69 20 1C 6A 02 00 00 30 00 20 1C 6A 02 00 00
{97} normal block at 0x0000026A1C1FF8B0, 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 0x0000026A1C1FE010, 16 bytes long.
Data: <PV j > 50 56 20 1C 6A 02 00 00 00 00 00 00 00 00 00 00
{95} normal block at 0x0000026A1C205650, 40 bytes long.
Data: < j j > 10 E0 1F 1C 6A 02 00 00 B0 F8 1F 1C 6A 02 00 00
{74} normal block at 0x0000026A1C1FE7E0, 16 bytes long.
Data: < > 80 EA D9 10 F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x0000026A1C1FE1A0, 16 bytes long.
Data: <@ > 40 E9 D9 10 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x0000026A1C1FE060, 16 bytes long.
Data: < W > F8 57 D6 10 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000026A1C1FDB60, 16 bytes long.
Data: < W > D8 57 D6 10 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000026A1C1FDFC0, 16 bytes long.
Data: <P > 50 04 D6 10 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000026A1C1FDA20, 16 bytes long.
Data: <0 > 30 04 D6 10 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000026A1C1FE150, 16 bytes long.
Data: < > E0 02 D6 10 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000026A1C1FE2E0, 16 bytes long.
Data: < > 10 04 D6 10 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000026A1C1FE240, 16 bytes long.
Data: <p > 70 04 D6 10 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000026A1C1FE470, 16 bytes long.
Data: < > 18 C0 D4 10 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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