Task 38647766
| Name | test_648-GPUGRID_TEST_ATM_4STEP_20261023-0-4-RND7795_0 |
| Workunit | 31592493 |
| Created | 23 Oct 2026, 20:20:10 UTC |
| Sent | 23 Oct 2026, 20:53:05 UTC |
| Report deadline | 28 Oct 2026, 20:53:05 UTC |
| Received | 24 Oct 2026, 0:18:52 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 654792 |
| Run time | 14 min 22 sec |
| CPU time | 13 min 11 sec |
| Validate state | Valid |
| Credit | 60,000.00 |
| Device peak FLOPS | 48,740.91 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 724.57 MB |
| Peak swap size | 6.98 GB |
| Peak disk usage | 2.97 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
01:58:34 (11040): wrapper (7.9.26016): starting
01:58:34 (11040): 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
01:58:35 (11040): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:58:35 (11040): 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 'F:\Festplattenpogramme\Boinc\Boincy\slots\16\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 'F:\Festplattenpogramme\Boinc\Boincy\slots\16\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) : {3835487} normal block at 0x0000023A45FA0EB0, 8 bytes long.
Data: < VF: > 00 00 56 46 3A 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833956} normal block at 0x0000023A47D16900, 1080 bytes long.
Data: < @ > D0 0D 00 00 CD CD CD CD 40 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000023A45FA22A0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
02:11:57 (22760): wrapper (7.9.26016): starting
02:11:57 (22760): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file F:\Festplattenpogramme\Boinc\Boincy\slots\16\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
02:18:34 (22760): C:/Windows/system32/cmd.exe exited; CPU time 383.031250
02:18:34 (22760): called boinc_finish(0)
0 bytes in 0 Free Blocks.
352 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: 8877414 bytes.
Dumping objects ->
{1922} normal block at 0x0000027E914ED300, 64 bytes long.
Data: <PATH=F:\Festplat> 50 41 54 48 3D 46 3A 5C 46 65 73 74 70 6C 61 74
{1911} normal block at 0x0000027E914EC1C0, 64 bytes long.
Data: <HOME=F:\Festplat> 48 4F 4D 45 3D 46 3A 5C 46 65 73 74 70 6C 61 74
{1900} normal block at 0x0000027E914EC140, 64 bytes long.
Data: <TMP=F:\Festplatt> 54 4D 50 3D 46 3A 5C 46 65 73 74 70 6C 61 74 74
{1889} normal block at 0x0000027E914FE720, 64 bytes long.
Data: <TEMP=F:\Festplat> 54 45 4D 50 3D 46 3A 5C 46 65 73 74 70 6C 61 74
{1878} normal block at 0x0000027E914EE590, 64 bytes long.
Data: <TMPDIR=F:\Festpl> 54 4D 50 44 49 52 3D 46 3A 5C 46 65 73 74 70 6C
{1847} normal block at 0x0000027E914F6200, 80 bytes long.
Data: <PATH=F:\Festplat> 50 41 54 48 3D 46 3A 5C 46 65 73 74 70 6C 61 74
..\api\boinc_api.cpp(309) : {1834} normal block at 0x0000027E91505AA0, 8 bytes long.
Data: < ~ > 00 00 EF 92 7E 02 00 00
{304} normal block at 0x0000027E91506090, 8 bytes long.
Data: <0iP ~ > 30 69 50 91 7E 02 00 00
{295} normal block at 0x0000027E914F68C0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{294} normal block at 0x0000027E91505E10, 16 bytes long.
Data: <8hP ~ > 38 68 50 91 7E 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000027E91506400, 16 bytes long.
Data: < hP ~ > 10 68 50 91 7E 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000027E915005E0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{291} normal block at 0x0000027E91505D70, 16 bytes long.
Data: < gP ~ > E8 67 50 91 7E 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000027E91505730, 16 bytes long.
Data: < gP ~ > C0 67 50 91 7E 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000027E91505BE0, 16 bytes long.
Data: < gP ~ > 98 67 50 91 7E 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000027E91505DC0, 16 bytes long.
Data: <pgP ~ > 70 67 50 91 7E 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000027E91504950, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{286} normal block at 0x0000027E91506040, 16 bytes long.
Data: < O ~ > F8 8F 4F 91 7E 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000027E914FF8C0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{284} normal block at 0x0000027E91505910, 16 bytes long.
Data: < O ~ > D0 8F 4F 91 7E 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000027E91505D20, 16 bytes long.
Data: < O ~ > A8 8F 4F 91 7E 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000027E91505CD0, 16 bytes long.
Data: < O ~ > 80 8F 4F 91 7E 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000027E915061D0, 16 bytes long.
Data: <X O ~ > 58 8F 4F 91 7E 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000027E91506180, 16 bytes long.
Data: <0 O ~ > 30 8F 4F 91 7E 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000027E91505550, 16 bytes long.
Data: < O ~ > 08 8F 4F 91 7E 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000027E915006A0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{276} normal block at 0x0000027E91505AF0, 16 bytes long.
Data: < O ~ > E0 8E 4F 91 7E 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000027E914F8EE0, 320 bytes long.
Data: < ZP ~ P ~ > F0 5A 50 91 7E 02 00 00 A0 06 50 91 7E 02 00 00
{274} normal block at 0x0000027E91505A50, 16 bytes long.
Data: <PgP ~ > 50 67 50 91 7E 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000027E91505F00, 16 bytes long.
Data: <(gP ~ > 28 67 50 91 7E 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000027E914FFD40, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{271} normal block at 0x0000027E91505A00, 16 bytes long.
Data: < gP ~ > 00 67 50 91 7E 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000027E914FF920, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{269} normal block at 0x0000027E91506270, 16 bytes long.
Data: <HfP ~ > 48 66 50 91 7E 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000027E91505960, 16 bytes long.
Data: < fP ~ > 20 66 50 91 7E 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000027E915059B0, 16 bytes long.
Data: < eP ~ > F8 65 50 91 7E 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000027E91505B90, 16 bytes long.
Data: < eP ~ > D0 65 50 91 7E 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000027E915055A0, 16 bytes long.
Data: < eP ~ > A8 65 50 91 7E 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000027E915058C0, 16 bytes long.
Data: < eP ~ > 80 65 50 91 7E 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000027E91505C80, 16 bytes long.
Data: <0JP ~ > 30 4A 50 91 7E 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000027E91504A30, 40 bytes long.
Data: < \P ~ bO ~ > 80 5C 50 91 7E 02 00 00 00 62 4F 91 7E 02 00 00
{260} normal block at 0x0000027E91505FF0, 16 bytes long.
Data: <`eP ~ > 60 65 50 91 7E 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000027E91505B40, 16 bytes long.
Data: <8eP ~ > 38 65 50 91 7E 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000027E91500340, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{257} normal block at 0x0000027E91506220, 16 bytes long.
Data: < eP ~ > 10 65 50 91 7E 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x0000027E91506510, 992 bytes long.
Data: < bP ~ @ P ~ > 20 62 50 91 7E 02 00 00 40 03 50 91 7E 02 00 00
{92} normal block at 0x0000027E914FFF80, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{91} normal block at 0x0000027E914FF020, 16 bytes long.
Data: < N ~ > 20 E5 4E 91 7E 02 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x0000027E914EE520, 40 bytes long.
Data: < O ~ O ~ > 20 F0 4F 91 7E 02 00 00 80 FF 4F 91 7E 02 00 00
{69} normal block at 0x0000027E914FEE90, 16 bytes long.
Data: < > 80 EA A6 EA F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000027E914FF520, 16 bytes long.
Data: <@ > 40 E9 A6 EA F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000027E914FED50, 16 bytes long.
Data: < W > F8 57 A3 EA F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000027E914FEE40, 16 bytes long.
Data: < W > D8 57 A3 EA F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000027E914FF3E0, 16 bytes long.
Data: <P > 50 04 A3 EA F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000027E914FEAD0, 16 bytes long.
Data: <0 > 30 04 A3 EA F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000027E914FF2F0, 16 bytes long.
Data: < > E0 02 A3 EA F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000027E914FF2A0, 16 bytes long.
Data: < > 10 04 A3 EA F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000027E914FE8F0, 16 bytes long.
Data: <p > 70 04 A3 EA F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000027E914FEB70, 16 bytes long.
Data: < > 18 C0 A1 EA F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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