Task 38699019
| Name | test_7-GPUGRID_TEST_ATM_40STEP_20261023-37-40-RND6747_0 |
| Workunit | 31639472 |
| Created | 3 Nov 2026, 10:52:32 UTC |
| Sent | 3 Nov 2026, 10:52:36 UTC |
| Report deadline | 8 Nov 2026, 10:52:36 UTC |
| Received | 4 Nov 2026, 7:00:09 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 485535 |
| Run time | 1 hours 1 min 19 sec |
| CPU time | 53 min 27 sec |
| Validate state | Valid |
| Credit | 60,000.00 |
| Device peak FLOPS | 16,200.74 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 683.79 MB |
| Peak swap size | 2.37 GB |
| Peak disk usage | 4.08 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
18:32:41 (13176): wrapper (7.9.26016): starting
18:32:41 (13176): 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
18:32:44 (13176): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:32:44 (13176): 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\1\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\1\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) : {3835328} normal block at 0x000002B9776087A0, 8 bytes long.
Data: < y > 00 00 08 79 B9 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833948} normal block at 0x000002B97910E5D0, 1080 bytes long.
Data: < N > C4 4E 00 00 CD CD CD CD BC 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000002B9776131D0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
07:43:53 (10140): wrapper (7.9.26016): starting
07:43:53 (10140): 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\1\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
07:59:01 (10140): C:/Windows/system32/cmd.exe exited; CPU time 795.093750
07:59:01 (10140): 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: 12533684 bytes.
Dumping objects ->
{1767} normal block at 0x000001B0F62CB0B0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1756} normal block at 0x000001B0F62CB2E0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1745} normal block at 0x000001B0F62CB7B0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1734} normal block at 0x000001B0F62CB740, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1723} normal block at 0x000001B0F62CB5F0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1692} normal block at 0x000001B0F62B6320, 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) : {1679} normal block at 0x000001B0F62D3770, 8 bytes long.
Data: < ( > 00 00 28 F6 B0 01 00 00
{300} normal block at 0x000001B0F62D3900, 8 bytes long.
Data: <@G- > 40 47 2D F6 B0 01 00 00
{291} normal block at 0x000001B0F62B5C70, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{290} normal block at 0x000001B0F62D3360, 16 bytes long.
Data: <HF- > 48 46 2D F6 B0 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001B0F62D3C70, 16 bytes long.
Data: < F- > 20 46 2D F6 B0 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001B0F62CCF90, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{287} normal block at 0x000001B0F62D39F0, 16 bytes long.
Data: < E- > F8 45 2D F6 B0 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001B0F62D42B0, 16 bytes long.
Data: < E- > D0 45 2D F6 B0 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001B0F62D3860, 16 bytes long.
Data: < E- > A8 45 2D F6 B0 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001B0F62D4210, 16 bytes long.
Data: < E- > 80 45 2D F6 B0 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001B0F62CB270, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{282} normal block at 0x000001B0F62D3C20, 16 bytes long.
Data: < \+ > 08 5C 2B F6 B0 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001B0F62CD050, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{280} normal block at 0x000001B0F62D3E00, 16 bytes long.
Data: < [+ > E0 5B 2B F6 B0 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001B0F62D38B0, 16 bytes long.
Data: < [+ > B8 5B 2B F6 B0 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001B0F62D3B30, 16 bytes long.
Data: < [+ > 90 5B 2B F6 B0 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001B0F62D40D0, 16 bytes long.
Data: <h[+ > 68 5B 2B F6 B0 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001B0F62D3F90, 16 bytes long.
Data: <@[+ > 40 5B 2B F6 B0 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001B0F62D37C0, 16 bytes long.
Data: < [+ > 18 5B 2B F6 B0 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001B0F62CD170, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{272} normal block at 0x000001B0F62D41C0, 16 bytes long.
Data: < Z+ > F0 5A 2B F6 B0 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001B0F62B5AF0, 320 bytes long.
Data: < A- p , > C0 41 2D F6 B0 01 00 00 70 D1 2C F6 B0 01 00 00
{270} normal block at 0x000001B0F62D4260, 16 bytes long.
Data: <`E- > 60 45 2D F6 B0 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001B0F62D3720, 16 bytes long.
Data: <8E- > 38 45 2D F6 B0 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001B0F62CC5D0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{267} normal block at 0x000001B0F62D36D0, 16 bytes long.
Data: < E- > 10 45 2D F6 B0 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001B0F62CCFF0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{265} normal block at 0x000001B0F62D3630, 16 bytes long.
Data: <XD- > 58 44 2D F6 B0 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001B0F62D3D10, 16 bytes long.
Data: <0D- > 30 44 2D F6 B0 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001B0F62D35E0, 16 bytes long.
Data: < D- > 08 44 2D F6 B0 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001B0F62D4170, 16 bytes long.
Data: < C- > E0 43 2D F6 B0 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001B0F62D4080, 16 bytes long.
Data: < C- > B8 43 2D F6 B0 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001B0F62D3950, 16 bytes long.
Data: < C- > 90 43 2D F6 B0 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001B0F62D34A0, 16 bytes long.
Data: <0 , > 30 B4 2C F6 B0 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001B0F62CB430, 40 bytes long.
Data: < 4- c+ > A0 34 2D F6 B0 01 00 00 20 63 2B F6 B0 01 00 00
{256} normal block at 0x000001B0F62D3680, 16 bytes long.
Data: <pC- > 70 43 2D F6 B0 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001B0F62D3AE0, 16 bytes long.
Data: <HC- > 48 43 2D F6 B0 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000001B0F62CD3B0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{253} normal block at 0x000001B0F62D3B80, 16 bytes long.
Data: < C- > 20 43 2D F6 B0 01 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x000001B0F62D4320, 992 bytes long.
Data: < ;- , > 80 3B 2D F6 B0 01 00 00 B0 D3 2C F6 B0 01 00 00
{88} normal block at 0x000001B0F62CCF30, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{87} normal block at 0x000001B0F62C6CA0, 16 bytes long.
Data: < , > A0 B4 2C F6 B0 01 00 00 00 00 00 00 00 00 00 00
{86} normal block at 0x000001B0F62CB4A0, 40 bytes long.
Data: < l, 0 , > A0 6C 2C F6 B0 01 00 00 30 CF 2C F6 B0 01 00 00
{65} normal block at 0x000001B0F62C7290, 16 bytes long.
Data: < g > 80 EA 67 B8 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001B0F62C7150, 16 bytes long.
Data: <@ g > 40 E9 67 B8 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001B0F62C7010, 16 bytes long.
Data: < Wd > F8 57 64 B8 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001B0F62C7240, 16 bytes long.
Data: < Wd > D8 57 64 B8 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001B0F62C6700, 16 bytes long.
Data: <P d > 50 04 64 B8 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001B0F62C6E30, 16 bytes long.
Data: <0 d > 30 04 64 B8 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001B0F62C6570, 16 bytes long.
Data: < d > E0 02 64 B8 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001B0F62C6390, 16 bytes long.
Data: < d > 10 04 64 B8 F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001B0F62C6980, 16 bytes long.
Data: <p d > 70 04 64 B8 F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000001B0F62C69D0, 16 bytes long.
Data: < b > 18 C0 62 B8 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra