Task 38656327
| Name | test_185-GPUGRID_TEST_ATM_2STEP_20261024-0-2-RND6565_0 |
| Workunit | 31600060 |
| Created | 24 Oct 2026, 10:31:49 UTC |
| Sent | 24 Oct 2026, 10:31:56 UTC |
| Report deadline | 29 Oct 2026, 10:31:56 UTC |
| Received | 24 Oct 2026, 11:19:57 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 646090 |
| Run time | 32 min 19 sec |
| CPU time | 28 min 33 sec |
| Validate state | Valid |
| Credit | 60,000.00 |
| Device peak FLOPS | 20,847.14 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 700.14 MB |
| Peak swap size | 6.90 GB |
| Peak disk usage | 2.97 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
03:42:00 (30316): wrapper (7.9.26016): starting
03:42:00 (30316): 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
03:42:01 (30316): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:42:01 (30316): 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) : {3835123} normal block at 0x00000212990CE3C0, 8 bytes long.
Data: < > 00 00 0A 99 12 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833972} normal block at 0x000002129ADD5940, 1080 bytes long.
Data: < l > C0 90 00 00 CD CD CD CD 6C 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x00000212990D18B0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
04:13:11 (41792): wrapper (7.9.26016): starting
04:13:11 (41792): 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
04:19:32 (41792): C:/Windows/system32/cmd.exe exited; CPU time 329.140625
04:19:32 (41792): 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: 7754412 bytes.
Dumping objects ->
{1550} normal block at 0x00000190065E4F90, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1539} normal block at 0x00000190065E4F20, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1528} normal block at 0x00000190065E4DD0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1517} normal block at 0x00000190065E4EB0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1506} normal block at 0x00000190065E4C80, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1475} normal block at 0x00000190065D0AE0, 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) : {1462} normal block at 0x00000190065E7170, 8 bytes long.
Data: < > 00 00 A6 06 90 01 00 00
{312} normal block at 0x00000190065E6D10, 8 bytes long.
Data: <@|^ > 40 7C 5E 06 90 01 00 00
{303} normal block at 0x00000190065D6E10, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{302} normal block at 0x00000190065E6EA0, 16 bytes long.
Data: <H{^ > 48 7B 5E 06 90 01 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x00000190065E77B0, 16 bytes long.
Data: < {^ > 20 7B 5E 06 90 01 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x00000190065E10E0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{299} normal block at 0x00000190065E70D0, 16 bytes long.
Data: < z^ > F8 7A 5E 06 90 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x00000190065E7260, 16 bytes long.
Data: < z^ > D0 7A 5E 06 90 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x00000190065E6A40, 16 bytes long.
Data: < z^ > A8 7A 5E 06 90 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x00000190065E7350, 16 bytes long.
Data: < z^ > 80 7A 5E 06 90 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x00000190065E4C10, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{294} normal block at 0x00000190065E7080, 16 bytes long.
Data: < \ > D8 FE 5C 06 90 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000190065E1080, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{292} normal block at 0x00000190065E7710, 16 bytes long.
Data: < \ > B0 FE 5C 06 90 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000190065E7490, 16 bytes long.
Data: < \ > 88 FE 5C 06 90 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000190065E7300, 16 bytes long.
Data: <` \ > 60 FE 5C 06 90 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000190065E6DB0, 16 bytes long.
Data: <8 \ > 38 FE 5C 06 90 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000190065E6C70, 16 bytes long.
Data: < \ > 10 FE 5C 06 90 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000190065E7580, 16 bytes long.
Data: < \ > E8 FD 5C 06 90 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000190065E09C0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{284} normal block at 0x00000190065E7670, 16 bytes long.
Data: < \ > C0 FD 5C 06 90 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000190065CFDC0, 320 bytes long.
Data: <pv^ ^ > 70 76 5E 06 90 01 00 00 C0 09 5E 06 90 01 00 00
{282} normal block at 0x00000190065E6B80, 16 bytes long.
Data: <`z^ > 60 7A 5E 06 90 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000190065E74E0, 16 bytes long.
Data: <8z^ > 38 7A 5E 06 90 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000190065E0BA0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{279} normal block at 0x00000190065E6C20, 16 bytes long.
Data: < z^ > 10 7A 5E 06 90 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000190065E11A0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{277} normal block at 0x00000190065E6950, 16 bytes long.
Data: <Xy^ > 58 79 5E 06 90 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000190065E7620, 16 bytes long.
Data: <0y^ > 30 79 5E 06 90 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000190065E7440, 16 bytes long.
Data: < y^ > 08 79 5E 06 90 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000190065E69F0, 16 bytes long.
Data: < x^ > E0 78 5E 06 90 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000190065E6900, 16 bytes long.
Data: < x^ > B8 78 5E 06 90 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000190065E6AE0, 16 bytes long.
Data: < x^ > 90 78 5E 06 90 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000190065E7210, 16 bytes long.
Data: < P^ > E0 50 5E 06 90 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000190065E50E0, 40 bytes long.
Data: < r^ ] > 10 72 5E 06 90 01 00 00 E0 0A 5D 06 90 01 00 00
{268} normal block at 0x00000190065E6860, 16 bytes long.
Data: <px^ > 70 78 5E 06 90 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000190065E6CC0, 16 bytes long.
Data: <Hx^ > 48 78 5E 06 90 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000190065E1500, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{265} normal block at 0x00000190065E6BD0, 16 bytes long.
Data: < x^ > 20 78 5E 06 90 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000190065E7820, 992 bytes long.
Data: < k^ ^ > D0 6B 5E 06 90 01 00 00 00 15 5E 06 90 01 00 00
{100} normal block at 0x00000190065E0DE0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{99} normal block at 0x00000190065DF090, 16 bytes long.
Data: <`M^ > 60 4D 5E 06 90 01 00 00 00 00 00 00 00 00 00 00
{98} normal block at 0x00000190065E4D60, 40 bytes long.
Data: < ] ^ > 90 F0 5D 06 90 01 00 00 E0 0D 5E 06 90 01 00 00
{77} normal block at 0x00000190065DE780, 16 bytes long.
Data: < > 80 EA BA A5 F7 7F 00 00 00 00 00 00 00 00 00 00
{76} normal block at 0x00000190065DE9B0, 16 bytes long.
Data: <@ > 40 E9 BA A5 F7 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x00000190065DEB90, 16 bytes long.
Data: < W > F8 57 B7 A5 F7 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x00000190065DE5F0, 16 bytes long.
Data: < W > D8 57 B7 A5 F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x00000190065DEFA0, 16 bytes long.
Data: <P > 50 04 B7 A5 F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x00000190065DEF00, 16 bytes long.
Data: <0 > 30 04 B7 A5 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x00000190065DE8C0, 16 bytes long.
Data: < > E0 02 B7 A5 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x00000190065DE730, 16 bytes long.
Data: < > 10 04 B7 A5 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000190065DEE10, 16 bytes long.
Data: <p > 70 04 B7 A5 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000190065DE500, 16 bytes long.
Data: < > 18 C0 B5 A5 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra