Task 38681548
| Name | test_440-GPUGRID_TEST_ATM_40STEP_20261023-33-40-RND4444_0 |
| Workunit | 31623209 |
| Created | 27 Oct 2026, 4:25:14 UTC |
| Sent | 27 Oct 2026, 4:25:18 UTC |
| Report deadline | 1 Nov 2026, 4:25:18 UTC |
| Received | 28 Oct 2026, 3:55:19 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 561090 |
| Run time | 43 min 24 sec |
| CPU time | 43 min 24 sec |
| Validate state | Valid |
| Credit | 60,000.00 |
| Device peak FLOPS | 8,189.73 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 3.81 GB |
| Peak swap size | 3.76 GB |
| Peak disk usage | 3.03 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
21:55:29 (18500): wrapper (7.9.26016): starting
21:55:29 (18500): 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
21:55:31 (18500): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:55:31 (18500): 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\4\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\4\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) : {3835103} normal block at 0x0000024B65F35E20, 8 bytes long.
Data: < eK > 00 00 EF 65 4B 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833950} normal block at 0x0000024B678B1CA0, 1080 bytes long.
Data: < @ , > 10 40 00 00 CD CD CD CD 2C 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x0000024B65F40660, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
22:15:10 (16976): wrapper (7.9.26016): starting
22:15:10 (16976): 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\4\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
22:54:25 (16976): C:/Windows/system32/cmd.exe exited; CPU time 2252.125000
22:54:25 (16976): 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: 42200476 bytes.
Dumping objects ->
{1541} normal block at 0x00000195EC1ED440, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1530} normal block at 0x00000195EC1ED280, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1519} normal block at 0x00000195EC1ED3D0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1508} normal block at 0x00000195EC1ED590, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1497} normal block at 0x00000195EC1ED520, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1466} normal block at 0x00000195EC1DB6D0, 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) : {1453} normal block at 0x00000195EC1F2220, 8 bytes long.
Data: < > 00 00 1C EC 95 01 00 00
{301} normal block at 0x00000195EC1F1BE0, 8 bytes long.
Data: <P< > 50 3C 1F EC 95 01 00 00
{292} normal block at 0x00000195EC1D6410, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{291} normal block at 0x00000195EC1F1F50, 16 bytes long.
Data: <X; > 58 3B 1F EC 95 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000195EC1F1FF0, 16 bytes long.
Data: <0; > 30 3B 1F EC 95 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000195EC1EAC80, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{288} normal block at 0x00000195EC1F1E10, 16 bytes long.
Data: < ; > 08 3B 1F EC 95 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000195EC1F1B90, 16 bytes long.
Data: < : > E0 3A 1F EC 95 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000195EC1F1C80, 16 bytes long.
Data: < : > B8 3A 1F EC 95 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000195EC1F2180, 16 bytes long.
Data: < : > 90 3A 1F EC 95 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000195EC1ED360, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{283} normal block at 0x00000195EC1F2310, 16 bytes long.
Data: < c > A8 63 1D EC 95 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000195EC1EB1C0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{281} normal block at 0x00000195EC1F1B40, 16 bytes long.
Data: < c > 80 63 1D EC 95 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000195EC1F1AF0, 16 bytes long.
Data: <Xc > 58 63 1D EC 95 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000195EC1F1F00, 16 bytes long.
Data: <0c > 30 63 1D EC 95 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000195EC1F1AA0, 16 bytes long.
Data: < c > 08 63 1D EC 95 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000195EC1F1FA0, 16 bytes long.
Data: < b > E0 62 1D EC 95 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000195EC1F1910, 16 bytes long.
Data: < b > B8 62 1D EC 95 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000195EC1EB6A0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{273} normal block at 0x00000195EC1F15F0, 16 bytes long.
Data: < b > 90 62 1D EC 95 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000195EC1D6290, 320 bytes long.
Data: < > F0 15 1F EC 95 01 00 00 A0 B6 1E EC 95 01 00 00
{271} normal block at 0x00000195EC1F1A50, 16 bytes long.
Data: <p: > 70 3A 1F EC 95 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000195EC1F1A00, 16 bytes long.
Data: <H: > 48 3A 1F EC 95 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000195EC1EB3A0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{268} normal block at 0x00000195EC1F1DC0, 16 bytes long.
Data: < : > 20 3A 1F EC 95 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000195EC1EBA00, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{266} normal block at 0x00000195EC1F1870, 16 bytes long.
Data: <h9 > 68 39 1F EC 95 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000195EC1F1500, 16 bytes long.
Data: <@9 > 40 39 1F EC 95 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000195EC1F1960, 16 bytes long.
Data: < 9 > 18 39 1F EC 95 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000195EC1F14B0, 16 bytes long.
Data: < 8 > F0 38 1F EC 95 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000195EC1F1EB0, 16 bytes long.
Data: < 8 > C8 38 1F EC 95 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000195EC1F18C0, 16 bytes long.
Data: < 8 > A0 38 1F EC 95 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000195EC1F22C0, 16 bytes long.
Data: < > C0 D0 1E EC 95 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x00000195EC1ED0C0, 40 bytes long.
Data: < " > C0 22 1F EC 95 01 00 00 D0 B6 1D EC 95 01 00 00
{257} normal block at 0x00000195EC1F16E0, 16 bytes long.
Data: < 8 > 80 38 1F EC 95 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x00000195EC1F1820, 16 bytes long.
Data: <X8 > 58 38 1F EC 95 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x00000195EC1EB400, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{254} normal block at 0x00000195EC1F2090, 16 bytes long.
Data: <08 > 30 38 1F EC 95 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x00000195EC1F3830, 992 bytes long.
Data: < > 90 20 1F EC 95 01 00 00 00 B4 1E EC 95 01 00 00
{89} normal block at 0x00000195EC1EADA0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{88} normal block at 0x00000195EC1E65E0, 16 bytes long.
Data: < > F0 D2 1E EC 95 01 00 00 00 00 00 00 00 00 00 00
{87} normal block at 0x00000195EC1ED2F0, 40 bytes long.
Data: < e > E0 65 1E EC 95 01 00 00 A0 AD 1E EC 95 01 00 00
{66} normal block at 0x00000195EC1E6180, 16 bytes long.
Data: < W > 80 EA BA 57 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000195EC1E6B80, 16 bytes long.
Data: <@ W > 40 E9 BA 57 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000195EC1E6C20, 16 bytes long.
Data: < W W > F8 57 B7 57 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000195EC1E6950, 16 bytes long.
Data: < W W > D8 57 B7 57 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000195EC1E6720, 16 bytes long.
Data: <P W > 50 04 B7 57 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000195EC1E6310, 16 bytes long.
Data: <0 W > 30 04 B7 57 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000195EC1E5EB0, 16 bytes long.
Data: < W > E0 02 B7 57 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x00000195EC1E61D0, 16 bytes long.
Data: < W > 10 04 B7 57 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x00000195EC1E68B0, 16 bytes long.
Data: <p W > 70 04 B7 57 F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x00000195EC1E6770, 16 bytes long.
Data: < W > 18 C0 B5 57 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra