Task 38667306
| Name | test_1385-GPUGRID_TEST_ATM_2STEP_20261024-1-2-RND4079_1 |
| Workunit | 31606254 |
| Created | 25 Oct 2026, 7:19:43 UTC |
| Sent | 25 Oct 2026, 7:20:03 UTC |
| Report deadline | 30 Oct 2026, 7:20:03 UTC |
| Received | 25 Oct 2026, 7:54:59 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 643341 |
| Run time | 18 min 51 sec |
| CPU time | 16 min 10 sec |
| Validate state | Valid |
| Credit | 60,000.00 |
| Device peak FLOPS | 30,871.08 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 743.54 MB |
| Peak swap size | 9.94 GB |
| Peak disk usage | 3.02 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
08:25:25 (9016): wrapper (7.9.26016): starting
08:25:25 (9016): 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
08:25:26 (9016): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:25:26 (9016): 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 'D:\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 'D:\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) : {3835115} normal block at 0x000001852E4ECF30, 8 bytes long.
Data: < 4. > 00 00 34 2E 85 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833960} normal block at 0x00000185306F3500, 1080 bytes long.
Data: < l @ > E4 6C 00 00 CD CD CD CD 40 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001852E4E5820, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
08:47:43 (30640): wrapper (7.9.26016): starting
08:47:43 (30640): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "D:\BOINC\slots\0\tmp" existiert bereits.
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
08:54:35 (30640): C:/Windows/system32/cmd.exe exited; CPU time 396.578125
08:54:35 (30640): called boinc_finish(0)
0 bytes in 0 Free Blocks.
176 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: 8354924 bytes.
Dumping objects ->
{1548} normal block at 0x000002683ADA5D60, 48 bytes long.
Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{1537} normal block at 0x000002683ADA0350, 32 bytes long.
Data: <HOME=D:\BOINC\sl> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{1526} normal block at 0x000002683AD9FCF0, 32 bytes long.
Data: <TMP=D:\BOINC\slo> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 6F
{1515} normal block at 0x000002683AD9F8D0, 32 bytes long.
Data: <TEMP=D:\BOINC\sl> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{1504} normal block at 0x000002683ADA0230, 32 bytes long.
Data: <TMPDIR=D:\BOINC\> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5C
{1473} normal block at 0x000002683ADA5EB0, 48 bytes long.
Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
..\api\boinc_api.cpp(309) : {1460} normal block at 0x000002683ADA4B50, 8 bytes long.
Data: < :h > 00 00 CF 3A 68 02 00 00
{306} normal block at 0x000002683ADA45B0, 8 bytes long.
Data: < b :h > 80 62 DA 3A 68 02 00 00
{297} normal block at 0x000002683AD9F6A0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{296} normal block at 0x000002683ADA4F60, 16 bytes long.
Data: <xY :h > 78 59 DA 3A 68 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000002683ADA4D80, 16 bytes long.
Data: <PY :h > 50 59 DA 3A 68 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000002683AD9FB70, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{293} normal block at 0x000002683ADA4A60, 16 bytes long.
Data: <(Y :h > 28 59 DA 3A 68 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000002683ADA46F0, 16 bytes long.
Data: < Y :h > 00 59 DA 3A 68 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002683ADA4E70, 16 bytes long.
Data: < X :h > D8 58 DA 3A 68 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002683ADA4B00, 16 bytes long.
Data: < X :h > B0 58 DA 3A 68 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002683ADA5BA0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{288} normal block at 0x000002683ADA4C40, 16 bytes long.
Data: <8 :h > 38 F0 D8 3A 68 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000002683AD9FB10, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{286} normal block at 0x000002683ADA4E20, 16 bytes long.
Data: < :h > 10 F0 D8 3A 68 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002683ADA4DD0, 16 bytes long.
Data: < :h > E8 EF D8 3A 68 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002683ADA50F0, 16 bytes long.
Data: < :h > C0 EF D8 3A 68 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002683ADA4510, 16 bytes long.
Data: < :h > 98 EF D8 3A 68 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002683ADA4420, 16 bytes long.
Data: <p :h > 70 EF D8 3A 68 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002683ADA5050, 16 bytes long.
Data: <H :h > 48 EF D8 3A 68 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002683ADA0590, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{278} normal block at 0x000002683ADA4A10, 16 bytes long.
Data: < :h > 20 EF D8 3A 68 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002683AD8EF20, 320 bytes long.
Data: < J :h :h > 10 4A DA 3A 68 02 00 00 90 05 DA 3A 68 02 00 00
{276} normal block at 0x000002683ADA4EC0, 16 bytes long.
Data: < X :h > 90 58 DA 3A 68 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002683ADA42E0, 16 bytes long.
Data: <hX :h > 68 58 DA 3A 68 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002683ADA0710, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{273} normal block at 0x000002683ADA4790, 16 bytes long.
Data: <@X :h > 40 58 DA 3A 68 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002683AD9F990, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{271} normal block at 0x000002683ADA4880, 16 bytes long.
Data: < W :h > 88 57 DA 3A 68 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002683ADA4290, 16 bytes long.
Data: <`W :h > 60 57 DA 3A 68 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002683ADA4470, 16 bytes long.
Data: <8W :h > 38 57 DA 3A 68 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002683ADA4D30, 16 bytes long.
Data: < W :h > 10 57 DA 3A 68 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002683ADA4C90, 16 bytes long.
Data: < V :h > E8 56 DA 3A 68 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002683ADA4380, 16 bytes long.
Data: < V :h > C0 56 DA 3A 68 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002683ADA4CE0, 16 bytes long.
Data: <p :h > 70 E3 D9 3A 68 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002683AD9E370, 40 bytes long.
Data: < L :h ^ :h > E0 4C DA 3A 68 02 00 00 B0 5E DA 3A 68 02 00 00
{262} normal block at 0x000002683ADA4830, 16 bytes long.
Data: < V :h > A0 56 DA 3A 68 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002683ADA5000, 16 bytes long.
Data: <xV :h > 78 56 DA 3A 68 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000002683ADA0470, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{259} normal block at 0x000002683ADA4AB0, 16 bytes long.
Data: <PV :h > 50 56 DA 3A 68 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000002683ADA5650, 992 bytes long.
Data: < J :h p :h > B0 4A DA 3A 68 02 00 00 70 04 DA 3A 68 02 00 00
{94} normal block at 0x000002683ADA0050, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{93} normal block at 0x000002683AD9CCB0, 16 bytes long.
Data: < :h > D0 F3 D8 3A 68 02 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x000002683AD8F3D0, 40 bytes long.
Data: < :h P :h > B0 CC D9 3A 68 02 00 00 50 00 DA 3A 68 02 00 00
{71} normal block at 0x000002683AD9D520, 16 bytes long.
Data: < .Z > 80 EA 2E 5A F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000002683AD9CA30, 16 bytes long.
Data: <@ .Z > 40 E9 2E 5A F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002683AD9C9E0, 16 bytes long.
Data: < W+Z > F8 57 2B 5A F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002683AD9CB20, 16 bytes long.
Data: < W+Z > D8 57 2B 5A F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002683AD9C940, 16 bytes long.
Data: <P +Z > 50 04 2B 5A F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002683AD9CDF0, 16 bytes long.
Data: <0 +Z > 30 04 2B 5A F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002683AD9D0C0, 16 bytes long.
Data: < +Z > E0 02 2B 5A F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002683AD9D4D0, 16 bytes long.
Data: < +Z > 10 04 2B 5A F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002683AD9D070, 16 bytes long.
Data: <p +Z > 70 04 2B 5A F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002683AD9CD50, 16 bytes long.
Data: < )Z > 18 C0 29 5A F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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