Task 38670399
| Name | test_40-GPUGRID_TEST_ATM_40STEP_20261023-13-40-RND8339_1 |
| Workunit | 31612595 |
| Created | 25 Oct 2026, 17:24:40 UTC |
| Sent | 25 Oct 2026, 17:24:44 UTC |
| Report deadline | 30 Oct 2026, 17:24:44 UTC |
| Received | 25 Oct 2026, 18:13:54 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 641314 |
| Run time | 23 min 46 sec |
| CPU time | 21 min 45 sec |
| Validate state | Valid |
| Credit | 60,000.00 |
| Device peak FLOPS | 29,855.79 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 716.99 MB |
| Peak swap size | 9.93 GB |
| Peak disk usage | 3.03 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
11:25:48 (22012): wrapper (7.9.26016): starting
11:25:48 (22012): 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
11:25:49 (22012): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:25:49 (22012): 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) : {3835105} normal block at 0x000002333B64E580, 8 bytes long.
Data: < a;3 > 00 00 61 3B 33 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833954} normal block at 0x000002333D37A480, 1080 bytes long.
Data: <t) > 74 29 00 00 CD CD CD CD A0 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000002333B650820, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
11:35:02 (8020): wrapper (7.9.26016): starting
11:35:02 (8020): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1453} normal block at 0x000001921C5E4DF0, 8 bytes long.
Data: < > 00 00 B0 1C 92 01 00 00
..\lib\diagnostics_win.cpp(417) : {302} normal block at 0x000001921C5E5BD0, 1080 bytes long.
Data: <LX D > 4C 58 00 00 CD CD CD CD 44 01 00 00 00 00 00 00
Object dump complete.
11:43:35 (17820): wrapper (7.9.26016): starting
11:43:35 (17820): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1453} normal block at 0x000002BF801F5410, 8 bytes long.
Data: < p > 00 00 70 80 BF 02 00 00
..\lib\diagnostics_win.cpp(417) : {302} normal block at 0x000002BF801F4160, 1080 bytes long.
Data: < _ X > B0 5F 00 00 CD CD CD CD 58 01 00 00 00 00 00 00
Object dump complete.
11:59:40 (1260): wrapper (7.9.26016): starting
11:59:40 (1260): 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
12:13:32 (1260): C:/Windows/system32/cmd.exe exited; CPU time 797.546875
12:13:32 (1260): 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: 13664964 bytes.
Dumping objects ->
{1541} normal block at 0x0000022C878E5EB0, 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 0x0000022C878E5E40, 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 0x0000022C878E6230, 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 0x0000022C878E5F90, 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 0x0000022C878E5DD0, 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 0x0000022C878CB130, 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 0x0000022C878E4E10, 8 bytes long.
Data: < 5 , > 00 00 35 89 2C 02 00 00
{303} normal block at 0x0000022C878E4960, 8 bytes long.
Data: < B , > C0 42 8E 87 2C 02 00 00
{294} normal block at 0x0000022C878D6A50, 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 0x0000022C878E5400, 16 bytes long.
Data: <hg , > 68 67 8E 87 2C 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000022C878E51D0, 16 bytes long.
Data: <@g , > 40 67 8E 87 2C 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000022C878DFC00, 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 0x0000022C878E5310, 16 bytes long.
Data: < g , > 18 67 8E 87 2C 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000022C878E48C0, 16 bytes long.
Data: < f , > F0 66 8E 87 2C 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000022C878E5770, 16 bytes long.
Data: < f , > C8 66 8E 87 2C 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000022C878E4AA0, 16 bytes long.
Data: < f , > A0 66 8E 87 2C 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000022C878E6070, 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 0x0000022C878E56D0, 16 bytes long.
Data: <H , > 48 B5 8C 87 2C 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000022C878DFEA0, 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 0x0000022C878E4C30, 16 bytes long.
Data: < , > 20 B5 8C 87 2C 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000022C878E4DC0, 16 bytes long.
Data: < , > F8 B4 8C 87 2C 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000022C878E4BE0, 16 bytes long.
Data: < , > D0 B4 8C 87 2C 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000022C878E4B90, 16 bytes long.
Data: < , > A8 B4 8C 87 2C 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000022C878E4D20, 16 bytes long.
Data: < , > 80 B4 8C 87 2C 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000022C878E54F0, 16 bytes long.
Data: <X , > 58 B4 8C 87 2C 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000022C878E0200, 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 0x0000022C878E5450, 16 bytes long.
Data: <0 , > 30 B4 8C 87 2C 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000022C878CB430, 320 bytes long.
Data: <PT , , > 50 54 8E 87 2C 02 00 00 00 02 8E 87 2C 02 00 00
{273} normal block at 0x0000022C878E4CD0, 16 bytes long.
Data: < f , > 80 66 8E 87 2C 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000022C878E4F00, 16 bytes long.
Data: <Xf , > 58 66 8E 87 2C 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000022C878E0440, 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 0x0000022C878E5220, 16 bytes long.
Data: <0f , > 30 66 8E 87 2C 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000022C878DFD20, 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 0x0000022C878E5270, 16 bytes long.
Data: <xe , > 78 65 8E 87 2C 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000022C878E49B0, 16 bytes long.
Data: <Pe , > 50 65 8E 87 2C 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000022C878E4EB0, 16 bytes long.
Data: <(e , > 28 65 8E 87 2C 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000022C878E5360, 16 bytes long.
Data: < e , > 00 65 8E 87 2C 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000022C878E4C80, 16 bytes long.
Data: < d , > D8 64 8E 87 2C 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000022C878E53B0, 16 bytes long.
Data: < d , > B0 64 8E 87 2C 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000022C878E4870, 16 bytes long.
Data: < c , > 10 63 8E 87 2C 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000022C878E6310, 40 bytes long.
Data: <pH , 0 , > 70 48 8E 87 2C 02 00 00 30 B1 8C 87 2C 02 00 00
{259} normal block at 0x0000022C878E54A0, 16 bytes long.
Data: < d , > 90 64 8E 87 2C 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000022C878E5720, 16 bytes long.
Data: <hd , > 68 64 8E 87 2C 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000022C878DF660, 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 0x0000022C878E57C0, 16 bytes long.
Data: <@d , > 40 64 8E 87 2C 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x0000022C878E6440, 992 bytes long.
Data: < W , ` , > C0 57 8E 87 2C 02 00 00 60 F6 8D 87 2C 02 00 00
{91} normal block at 0x0000022C878DF9C0, 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 0x0000022C878DF500, 16 bytes long.
Data: < , > C0 B0 8C 87 2C 02 00 00 00 00 00 00 00 00 00 00
{89} normal block at 0x0000022C878CB0C0, 40 bytes long.
Data: < , , > 00 F5 8D 87 2C 02 00 00 C0 F9 8D 87 2C 02 00 00
{68} normal block at 0x0000022C878DF370, 16 bytes long.
Data: < W > 80 EA 17 57 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000022C878DF190, 16 bytes long.
Data: <@ W > 40 E9 17 57 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000022C878DE790, 16 bytes long.
Data: < W W > F8 57 14 57 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000022C878DF000, 16 bytes long.
Data: < W W > D8 57 14 57 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000022C878DE920, 16 bytes long.
Data: <P W > 50 04 14 57 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000022C878DEF60, 16 bytes long.
Data: <0 W > 30 04 14 57 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000022C878DE8D0, 16 bytes long.
Data: < W > E0 02 14 57 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000022C878DF5A0, 16 bytes long.
Data: < W > 10 04 14 57 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000022C878DEFB0, 16 bytes long.
Data: <p W > 70 04 14 57 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000022C878DEDD0, 16 bytes long.
Data: < W > 18 C0 12 57 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra