Task 38659914
| Name | test_29-GPUGRID_TEST_ATM_40STEP_20261023-6-40-RND4299_1 |
| Workunit | 31602188 |
| Created | 24 Oct 2026, 13:40:22 UTC |
| Sent | 24 Oct 2026, 13:48:41 UTC |
| Report deadline | 29 Oct 2026, 13:48:41 UTC |
| Received | 24 Oct 2026, 20:07:50 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 649275 |
| Run time | 39 min 21 sec |
| CPU time | 34 min 56 sec |
| Validate state | Valid |
| Credit | 60,000.00 |
| Device peak FLOPS | 5,441.05 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 664.05 MB |
| Peak swap size | 2.95 GB |
| Peak disk usage | 3.03 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
09:49:35 (7956): wrapper (7.9.26016): starting
09:49:35 (7956): 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
09:49:37 (7956): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:49:37 (7956): 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.
10:41:07 (5916): wrapper (7.9.26016): starting
10:41:07 (5916): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1505} normal block at 0x00000183060C44A0, 8 bytes long.
Data: < e > 00 00 65 06 83 01 00 00
..\lib\diagnostics_win.cpp(417) : {302} normal block at 0x00000183060C6350, 1080 bytes long.
Data: < 4 D > F8 34 00 00 CD CD CD CD 44 01 00 00 00 00 00 00
Object dump complete.
11:41:03 (16036): wrapper (7.9.26016): starting
11:41:03 (16036): 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
11:51:45 (16036): C:/Windows/system32/cmd.exe exited; CPU time 575.937500
11:51:45 (16036): 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: 9854172 bytes.
Dumping objects ->
{1593} normal block at 0x00000146CA5864C0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1582} normal block at 0x00000146CA585F80, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1571} normal block at 0x00000146CA586290, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1560} normal block at 0x00000146CA585F10, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1549} normal block at 0x00000146CA586450, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1518} normal block at 0x00000146CA56D230, 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) : {1505} normal block at 0x00000146CA584C60, 8 bytes long.
Data: < F > 00 00 A1 CA 46 01 00 00
{303} normal block at 0x00000146CA585390, 8 bytes long.
Data: < @X F > C0 40 58 CA 46 01 00 00
{294} normal block at 0x00000146CA576130, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{293} normal block at 0x00000146CA584940, 16 bytes long.
Data: <X]X F > 58 5D 58 CA 46 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000146CA585430, 16 bytes long.
Data: <0]X F > 30 5D 58 CA 46 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000146CA57F880, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{290} normal block at 0x00000146CA5848F0, 16 bytes long.
Data: < ]X F > 08 5D 58 CA 46 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000146CA584E90, 16 bytes long.
Data: < \X F > E0 5C 58 CA 46 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000146CA584FD0, 16 bytes long.
Data: < \X F > B8 5C 58 CA 46 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000146CA585110, 16 bytes long.
Data: < \X F > 90 5C 58 CA 46 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000146CA585EA0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{285} normal block at 0x00000146CA584710, 16 bytes long.
Data: < V F > 18 B4 56 CA 46 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000146CA57F820, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{283} normal block at 0x00000146CA584B20, 16 bytes long.
Data: < V F > F0 B3 56 CA 46 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000146CA5853E0, 16 bytes long.
Data: < V F > C8 B3 56 CA 46 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000146CA5848A0, 16 bytes long.
Data: < V F > A0 B3 56 CA 46 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000146CA585340, 16 bytes long.
Data: <x V F > 78 B3 56 CA 46 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000146CA5852F0, 16 bytes long.
Data: <P V F > 50 B3 56 CA 46 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000146CA5846C0, 16 bytes long.
Data: <( V F > 28 B3 56 CA 46 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000146CA580300, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{275} normal block at 0x00000146CA584DA0, 16 bytes long.
Data: < V F > 00 B3 56 CA 46 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000146CA56B300, 320 bytes long.
Data: < MX F X F > A0 4D 58 CA 46 01 00 00 00 03 58 CA 46 01 00 00
{273} normal block at 0x00000146CA584AD0, 16 bytes long.
Data: <p\X F > 70 5C 58 CA 46 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000146CA5852A0, 16 bytes long.
Data: <H\X F > 48 5C 58 CA 46 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000146CA5801E0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{270} normal block at 0x00000146CA584670, 16 bytes long.
Data: < \X F > 20 5C 58 CA 46 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000146CA580360, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{268} normal block at 0x00000146CA584850, 16 bytes long.
Data: <h[X F > 68 5B 58 CA 46 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000146CA584A80, 16 bytes long.
Data: <@[X F > 40 5B 58 CA 46 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000146CA584C10, 16 bytes long.
Data: < [X F > 18 5B 58 CA 46 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000146CA585250, 16 bytes long.
Data: < ZX F > F0 5A 58 CA 46 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000146CA5855C0, 16 bytes long.
Data: < ZX F > C8 5A 58 CA 46 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000146CA585200, 16 bytes long.
Data: < ZX F > A0 5A 58 CA 46 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000146CA584A30, 16 bytes long.
Data: < V F > C0 D1 56 CA 46 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000146CA56D1C0, 40 bytes long.
Data: <0JX F 0 V F > 30 4A 58 CA 46 01 00 00 30 D2 56 CA 46 01 00 00
{259} normal block at 0x00000146CA5854D0, 16 bytes long.
Data: < ZX F > 80 5A 58 CA 46 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x00000146CA584F30, 16 bytes long.
Data: <XZX F > 58 5A 58 CA 46 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x00000146CA57FFA0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{256} normal block at 0x00000146CA585020, 16 bytes long.
Data: <0ZX F > 30 5A 58 CA 46 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x00000146CA585A30, 992 bytes long.
Data: < PX F W F > 20 50 58 CA 46 01 00 00 A0 FF 57 CA 46 01 00 00
{91} normal block at 0x00000146CA57FBE0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{90} normal block at 0x00000146CA57E900, 16 bytes long.
Data: <p W F > 70 E3 57 CA 46 01 00 00 00 00 00 00 00 00 00 00
{89} normal block at 0x00000146CA57E370, 40 bytes long.
Data: < W F W F > 00 E9 57 CA 46 01 00 00 E0 FB 57 CA 46 01 00 00
{68} normal block at 0x00000146CA57EE00, 16 bytes long.
Data: < r > 80 EA 93 72 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000146CA57E810, 16 bytes long.
Data: <@ r > 40 E9 93 72 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000146CA57E7C0, 16 bytes long.
Data: < W r > F8 57 90 72 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000146CA57ED60, 16 bytes long.
Data: < W r > D8 57 90 72 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000146CA57E590, 16 bytes long.
Data: <P r > 50 04 90 72 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000146CA57EEF0, 16 bytes long.
Data: <0 r > 30 04 90 72 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000146CA57F260, 16 bytes long.
Data: < r > E0 02 90 72 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000146CA57EC70, 16 bytes long.
Data: < r > 10 04 90 72 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000146CA57EDB0, 16 bytes long.
Data: <p r > 70 04 90 72 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x00000146CA57EEA0, 16 bytes long.
Data: < r > 18 C0 8E 72 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra