Task 38687366
| Name | test_536-GPUGRID_TEST_ATM_40STEP_20261023-34-40-RND4289_0 |
| Workunit | 31628758 |
| Created | 28 Oct 2026, 7:25:51 UTC |
| Sent | 28 Oct 2026, 7:25:53 UTC |
| Report deadline | 2 Nov 2026, 7:25:53 UTC |
| Received | 28 Oct 2026, 10:55:54 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 652367 |
| Run time | 1 hours 43 min 49 sec |
| CPU time | 1 hours 35 min 16 sec |
| Validate state | Valid |
| Credit | 60,000.00 |
| Device peak FLOPS | 24,724.80 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 743.65 MB |
| Peak swap size | 12.99 GB |
| Peak disk usage | 3.84 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
12:14:36 (27508): wrapper (7.9.26016): starting
12:14:36 (27508): 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
12:14:41 (27508): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:14:41 (27508): 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) : {3835431} normal block at 0x0000028C4656F060, 8 bytes long.
Data: < G > 00 00 ED 47 8C 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833958} normal block at 0x0000028C48253A80, 1080 bytes long.
Data: < | | > 14 7C 00 00 CD CD CD CD 7C 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000028C46571060, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
13:40:14 (33184): wrapper (7.9.26016): starting
13:40:14 (33184): 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
13:54:35 (33184): C:/Windows/system32/cmd.exe exited; CPU time 755.687500
13:54:35 (33184): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 bytes in 8 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: 18500156 bytes.
Dumping objects ->
{1866} normal block at 0x000001C5B1675450, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1855} normal block at 0x000001C5B1675290, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1844} normal block at 0x000001C5B16753E0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1833} normal block at 0x000001C5B1675610, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1822} normal block at 0x000001C5B1675530, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1791} normal block at 0x000001C5B165F980, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1780} normal block at 0x000001C5B165D9B0, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
..\api\boinc_api.cpp(309) : {1777} normal block at 0x000001C5B1676700, 8 bytes long.
Data: < _ > 00 00 5F B1 C5 01 00 00
{1034} normal block at 0x000001C5B165C780, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{305} normal block at 0x000001C5B16762F0, 8 bytes long.
Data: < kg > E0 6B 67 B1 C5 01 00 00
{296} normal block at 0x000001C5B1665FE0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{295} normal block at 0x000001C5B1675E40, 16 bytes long.
Data: < jg > E8 6A 67 B1 C5 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001C5B1676660, 16 bytes long.
Data: < jg > C0 6A 67 B1 C5 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001C5B166DD20, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{292} normal block at 0x000001C5B16762A0, 16 bytes long.
Data: < jg > 98 6A 67 B1 C5 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001C5B1675990, 16 bytes long.
Data: <pjg > 70 6A 67 B1 C5 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001C5B1675940, 16 bytes long.
Data: <Hjg > 48 6A 67 B1 C5 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001C5B1676390, 16 bytes long.
Data: < jg > 20 6A 67 B1 C5 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001C5B1675370, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{287} normal block at 0x000001C5B16766B0, 16 bytes long.
Data: <x e > 78 BB 65 B1 C5 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001C5B166DB40, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{285} normal block at 0x000001C5B16758F0, 16 bytes long.
Data: <P e > 50 BB 65 B1 C5 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001C5B1676610, 16 bytes long.
Data: <( e > 28 BB 65 B1 C5 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001C5B16763E0, 16 bytes long.
Data: < e > 00 BB 65 B1 C5 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001C5B1675B70, 16 bytes long.
Data: < e > D8 BA 65 B1 C5 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001C5B1675DA0, 16 bytes long.
Data: < e > B0 BA 65 B1 C5 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001C5B1675800, 16 bytes long.
Data: < e > 88 BA 65 B1 C5 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001C5B166DF00, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{277} normal block at 0x000001C5B1675C60, 16 bytes long.
Data: <` e > 60 BA 65 B1 C5 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001C5B165BA60, 320 bytes long.
Data: <`\g f > 60 5C 67 B1 C5 01 00 00 00 DF 66 B1 C5 01 00 00
{275} normal block at 0x000001C5B1676200, 16 bytes long.
Data: < jg > 00 6A 67 B1 C5 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001C5B1675F30, 16 bytes long.
Data: < ig > D8 69 67 B1 C5 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001C5B166E260, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{272} normal block at 0x000001C5B1675D50, 16 bytes long.
Data: < ig > B0 69 67 B1 C5 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001C5B166D540, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{270} normal block at 0x000001C5B1675E90, 16 bytes long.
Data: < hg > F8 68 67 B1 C5 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001C5B1676480, 16 bytes long.
Data: < hg > D0 68 67 B1 C5 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001C5B1675850, 16 bytes long.
Data: < hg > A8 68 67 B1 C5 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001C5B1675AD0, 16 bytes long.
Data: < hg > 80 68 67 B1 C5 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001C5B1676070, 16 bytes long.
Data: <Xhg > 58 68 67 B1 C5 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001C5B1675D00, 16 bytes long.
Data: <0hg > 30 68 67 B1 C5 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001C5B1676520, 16 bytes long.
Data: < Og > F0 4F 67 B1 C5 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001C5B1674FF0, 40 bytes long.
Data: < eg e > 20 65 67 B1 C5 01 00 00 80 F9 65 B1 C5 01 00 00
{261} normal block at 0x000001C5B16764D0, 16 bytes long.
Data: < hg > 10 68 67 B1 C5 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001C5B16761B0, 16 bytes long.
Data: < gg > E8 67 67 B1 C5 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001C5B166E080, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{258} normal block at 0x000001C5B1675DF0, 16 bytes long.
Data: < gg > C0 67 67 B1 C5 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001C5B16767C0, 992 bytes long.
Data: < ]g f > F0 5D 67 B1 C5 01 00 00 80 E0 66 B1 C5 01 00 00
{93} normal block at 0x000001C5B166E320, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{92} normal block at 0x000001C5B166FA60, 16 bytes long.
Data: <@ e > 40 D9 65 B1 C5 01 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000001C5B165D940, 40 bytes long.
Data: <` f f > 60 FA 66 B1 C5 01 00 00 20 E3 66 B1 C5 01 00 00
{70} normal block at 0x000001C5B166F8D0, 16 bytes long.
Data: < Z > 80 EA 19 5A F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001C5B166FC40, 16 bytes long.
Data: <@ Z > 40 E9 19 5A F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001C5B166F380, 16 bytes long.
Data: < W Z > F8 57 16 5A F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001C5B166F510, 16 bytes long.
Data: < W Z > D8 57 16 5A F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001C5B166F920, 16 bytes long.
Data: <P Z > 50 04 16 5A F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001C5B166F7E0, 16 bytes long.
Data: <0 Z > 30 04 16 5A F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001C5B166F6A0, 16 bytes long.
Data: < Z > E0 02 16 5A F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001C5B166F470, 16 bytes long.
Data: < Z > 10 04 16 5A F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001C5B166F240, 16 bytes long.
Data: <p Z > 70 04 16 5A F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001C5B166F880, 16 bytes long.
Data: < Z > 18 C0 14 5A F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra