Task 38661045
| Name | test_840-GPUGRID_TEST_ATM_2STEP_20261024-1-2-RND5317_0 |
| Workunit | 31604494 |
| Created | 24 Oct 2026, 15:07:22 UTC |
| Sent | 24 Oct 2026, 15:16:27 UTC |
| Report deadline | 29 Oct 2026, 15:16:27 UTC |
| Received | 25 Oct 2026, 7:03:03 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 643341 |
| Run time | 19 min 49 sec |
| CPU time | 15 min 44 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 | 744.95 MB |
| Peak swap size | 9.95 GB |
| Peak disk usage | 3.02 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
17:37:36 (29472): wrapper (7.9.26016): starting
17:37:36 (29472): 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
17:37:37 (29472): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:37:37 (29472): 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 0x000001E43132CF30, 8 bytes long.
Data: < 1 > 00 00 1C 31 E4 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833960} normal block at 0x000001E4335A3500, 1080 bytes long.
Data: < 8 | > 14 38 00 00 CD CD CD CD 7C 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001E4313260E0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
07:56:59 (26400): wrapper (7.9.26016): starting
07:56:59 (26400): 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
08:02:39 (26400): C:/Windows/system32/cmd.exe exited; CPU time 276.046875
08:02:39 (26400): 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: 7080512 bytes.
Dumping objects ->
{1548} normal block at 0x00000256D9F88230, 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 0x00000256D9F83250, 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 0x00000256D9F82890, 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 0x00000256D9F82FB0, 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 0x00000256D9F82830, 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 0x00000256D9F88770, 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 0x00000256D9F891A0, 8 bytes long.
Data: < V > 00 00 E0 D9 56 02 00 00
{306} normal block at 0x00000256D9F89830, 8 bytes long.
Data: < V > D0 A0 F8 D9 56 02 00 00
{297} normal block at 0x00000256D9F7C9A0, 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 0x00000256D9F897E0, 16 bytes long.
Data: < V > D8 9F F8 D9 56 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x00000256D9F89330, 16 bytes long.
Data: < V > B0 9F F8 D9 56 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000256D9F82A70, 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 0x00000256D9F89150, 16 bytes long.
Data: < V > 88 9F F8 D9 56 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000256D9F88CF0, 16 bytes long.
Data: <` V > 60 9F F8 D9 56 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000256D9F896A0, 16 bytes long.
Data: <8 V > 38 9F F8 D9 56 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000256D9F892E0, 16 bytes long.
Data: < V > 10 9F F8 D9 56 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000256D9F882A0, 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 0x00000256D9F89100, 16 bytes long.
Data: < 1 V > A8 31 F7 D9 56 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000256D9F83130, 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 0x00000256D9F89290, 16 bytes long.
Data: < 1 V > 80 31 F7 D9 56 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000256D9F89790, 16 bytes long.
Data: <X1 V > 58 31 F7 D9 56 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000256D9F89C40, 16 bytes long.
Data: <01 V > 30 31 F7 D9 56 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000256D9F89650, 16 bytes long.
Data: < 1 V > 08 31 F7 D9 56 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000256D9F89970, 16 bytes long.
Data: < 0 V > E0 30 F7 D9 56 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000256D9F89740, 16 bytes long.
Data: < 0 V > B8 30 F7 D9 56 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000256D9F82C50, 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 0x00000256D9F890B0, 16 bytes long.
Data: < 0 V > 90 30 F7 D9 56 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000256D9F73090, 320 bytes long.
Data: < V P, V > B0 90 F8 D9 56 02 00 00 50 2C F8 D9 56 02 00 00
{276} normal block at 0x00000256D9F88ED0, 16 bytes long.
Data: < V > F0 9E F8 D9 56 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000256D9F89BF0, 16 bytes long.
Data: < V > C8 9E F8 D9 56 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000256D9F82950, 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 0x00000256D9F89BA0, 16 bytes long.
Data: < V > A0 9E F8 D9 56 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000256D9F832B0, 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 0x00000256D9F89240, 16 bytes long.
Data: < V > E8 9D F8 D9 56 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000256D9F89560, 16 bytes long.
Data: < V > C0 9D F8 D9 56 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000256D9F89AB0, 16 bytes long.
Data: < V > 98 9D F8 D9 56 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000256D9F899C0, 16 bytes long.
Data: <p V > 70 9D F8 D9 56 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000256D9F89010, 16 bytes long.
Data: <H V > 48 9D F8 D9 56 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000256D9F89B00, 16 bytes long.
Data: < V > 20 9D F8 D9 56 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000256D9F89420, 16 bytes long.
Data: <@ V > 40 85 F8 D9 56 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000256D9F88540, 40 bytes long.
Data: < V p V > 20 94 F8 D9 56 02 00 00 70 87 F8 D9 56 02 00 00
{262} normal block at 0x00000256D9F896F0, 16 bytes long.
Data: < V > 00 9D F8 D9 56 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000256D9F89060, 16 bytes long.
Data: < V > D8 9C F8 D9 56 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000256D9F82770, 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 0x00000256D9F89B50, 16 bytes long.
Data: < V > B0 9C F8 D9 56 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x00000256D9F89CB0, 992 bytes long.
Data: <P V p' V > 50 9B F8 D9 56 02 00 00 70 27 F8 D9 56 02 00 00
{94} normal block at 0x00000256D9F82CB0, 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 0x00000256D9F7E7E0, 16 bytes long.
Data: < A V > 20 41 F7 D9 56 02 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x00000256D9F74120, 40 bytes long.
Data: < V , V > E0 E7 F7 D9 56 02 00 00 B0 2C F8 D9 56 02 00 00
{71} normal block at 0x00000256D9F7EC40, 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 0x00000256D9F7E970, 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 0x00000256D9F7F190, 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 0x00000256D9F7EFB0, 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 0x00000256D9F7EEC0, 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 0x00000256D9F7EE20, 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 0x00000256D9F7ED80, 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 0x00000256D9F7EE70, 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 0x00000256D9F7EBA0, 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 0x00000256D9F7F500, 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>
]]>
©2026 Universitat Pompeu Fabra