| Name | test_201-GPUGRID_TEST_ATM_40STEP_20261023-26-40-RND3663_0 |
| Workunit | 31630067 |
| Created | 28 Oct 2026, 15:55:37 UTC |
| Sent | 28 Oct 2026, 15:55:42 UTC |
| Report deadline | 2 Nov 2026, 15:55:42 UTC |
| Received | 1 Nov 2026, 18:22:41 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 630557 |
| Run time | 48 min 20 sec |
| CPU time | 47 min 26 sec |
| Validate state | Valid |
| Credit | 60,000.00 |
| Device peak FLOPS | 4,733.21 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 705.91 MB |
| Peak swap size | 12.76 GB |
| Peak disk usage | 3.76 GB |
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
17:18:42 (20580): wrapper (7.9.26016): starting
17:18:42 (20580): 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
17:18:43 (20580): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:18:43 (20580): 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\17\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\17\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) : {3835439} normal block at 0x000001FA5352EC30, 8 bytes long.
Data: < S > 00 00 BD 53 FA 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833956} normal block at 0x000001FA55354B10, 1080 bytes long.
Data: <<< T > 3C 3C 00 00 CD CD CD CD 54 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001FA53530570, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
18:11:51 (664): wrapper (7.9.26016): starting
18:11:51 (664): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\17\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1786} normal block at 0x000001ACF83154A0, 8 bytes long.
Data: < * > 00 00 2A F8 AC 01 00 00
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x000001ACF8315E30, 1080 bytes long.
Data: <XK H > 58 4B 00 00 CD CD CD CD 48 01 00 00 00 00 00 00
Object dump complete.
08:40:11 (6576): wrapper (7.9.26016): starting
08:40:11 (6576): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\17\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1786} normal block at 0x000002510E9D51F0, 8 bytes long.
Data: < Q > 00 00 97 0E 51 02 00 00
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x000002510E9D64E0, 1080 bytes long.
Data: < " H > 9C 22 00 00 CD CD CD CD 48 01 00 00 00 00 00 00
Object dump complete.
14:52:58 (16060): wrapper (7.9.26016): starting
14:52:58 (16060): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\17\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1786} normal block at 0x0000021825E26830, 8 bytes long.
Data: < % > 00 00 DE 25 18 02 00 00
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x0000021825E27710, 1080 bytes long.
Data: <0" H > 30 22 00 00 CD CD CD CD 48 01 00 00 00 00 00 00
Object dump complete.
19:20:15 (2416): wrapper (7.9.26016): starting
19:20:15 (2416): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\17\tmp" existiert bereits.
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
19:22:22 (2416): C:/Windows/system32/cmd.exe exited; CPU time 106.406250
19:22:22 (2416): 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: 1928093 bytes.
Dumping objects ->
{1874} normal block at 0x00000155FC334580, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1863} normal block at 0x00000155FC334040, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1852} normal block at 0x00000155FC334200, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1841} normal block at 0x00000155FC334510, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1830} normal block at 0x00000155FC334190, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1799} normal block at 0x00000155FC31B470, 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) : {1786} normal block at 0x00000155FC334C30, 8 bytes long.
Data: < U > 00 00 87 FC 55 01 00 00
{304} normal block at 0x00000155FC335090, 8 bytes long.
Data: <0^3 U > 30 5E 33 FC 55 01 00 00
{295} normal block at 0x00000155FC325260, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{294} normal block at 0x00000155FC334F00, 16 bytes long.
Data: <8]3 U > 38 5D 33 FC 55 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000155FC334FF0, 16 bytes long.
Data: < ]3 U > 10 5D 33 FC 55 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000155FC32EF70, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{291} normal block at 0x00000155FC335900, 16 bytes long.
Data: < \3 U > E8 5C 33 FC 55 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000155FC3354A0, 16 bytes long.
Data: < \3 U > C0 5C 33 FC 55 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000155FC335270, 16 bytes long.
Data: < \3 U > 98 5C 33 FC 55 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000155FC334EB0, 16 bytes long.
Data: <p\3 U > 70 5C 33 FC 55 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000155FC333F60, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{286} normal block at 0x00000155FC335720, 16 bytes long.
Data: < 1 U > 08 B4 31 FC 55 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000155FC32F810, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{284} normal block at 0x00000155FC335590, 16 bytes long.
Data: < 1 U > E0 B3 31 FC 55 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000155FC334D20, 16 bytes long.
Data: < 1 U > B8 B3 31 FC 55 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000155FC335630, 16 bytes long.
Data: < 1 U > 90 B3 31 FC 55 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000155FC334C80, 16 bytes long.
Data: <h 1 U > 68 B3 31 FC 55 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000155FC3351D0, 16 bytes long.
Data: <@ 1 U > 40 B3 31 FC 55 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000155FC3352C0, 16 bytes long.
Data: < 1 U > 18 B3 31 FC 55 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000155FC32ED30, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{276} normal block at 0x00000155FC334E60, 16 bytes long.
Data: < 1 U > F0 B2 31 FC 55 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000155FC31B2F0, 320 bytes long.
Data: <`N3 U 0 2 U > 60 4E 33 FC 55 01 00 00 30 ED 32 FC 55 01 00 00
{274} normal block at 0x00000155FC335540, 16 bytes long.
Data: <P\3 U > 50 5C 33 FC 55 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000155FC334CD0, 16 bytes long.
Data: <(\3 U > 28 5C 33 FC 55 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000155FC32EE50, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{271} normal block at 0x00000155FC334DC0, 16 bytes long.
Data: < \3 U > 00 5C 33 FC 55 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000155FC32F9F0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{269} normal block at 0x00000155FC335040, 16 bytes long.
Data: <H[3 U > 48 5B 33 FC 55 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000155FC334F50, 16 bytes long.
Data: < [3 U > 20 5B 33 FC 55 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000155FC334BE0, 16 bytes long.
Data: < Z3 U > F8 5A 33 FC 55 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000155FC335950, 16 bytes long.
Data: < Z3 U > D0 5A 33 FC 55 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000155FC334B90, 16 bytes long.
Data: < Z3 U > A8 5A 33 FC 55 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000155FC334D70, 16 bytes long.
Data: < Z3 U > 80 5A 33 FC 55 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000155FC3355E0, 16 bytes long.
Data: <PC3 U > 50 43 33 FC 55 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000155FC334350, 40 bytes long.
Data: < U3 U p 1 U > E0 55 33 FC 55 01 00 00 70 B4 31 FC 55 01 00 00
{260} normal block at 0x00000155FC335860, 16 bytes long.
Data: <`Z3 U > 60 5A 33 FC 55 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000155FC334B40, 16 bytes long.
Data: <8Z3 U > 38 5A 33 FC 55 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x00000155FC32F570, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{257} normal block at 0x00000155FC335360, 16 bytes long.
Data: < Z3 U > 10 5A 33 FC 55 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x00000155FC335A10, 992 bytes long.
Data: <`S3 U p 2 U > 60 53 33 FC 55 01 00 00 70 F5 32 FC 55 01 00 00
{92} normal block at 0x00000155FC32F1B0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{91} normal block at 0x00000155FC32E6E0, 16 bytes long.
Data: < 1 U > D0 C5 31 FC 55 01 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x00000155FC31C5D0, 40 bytes long.
Data: < 2 U 2 U > E0 E6 32 FC 55 01 00 00 B0 F1 32 FC 55 01 00 00
{69} normal block at 0x00000155FC32DD30, 16 bytes long.
Data: < > 80 EA 9A FA F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000155FC32E730, 16 bytes long.
Data: <@ > 40 E9 9A FA F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000155FC32E410, 16 bytes long.
Data: < W > F8 57 97 FA F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000155FC32E7D0, 16 bytes long.
Data: < W > D8 57 97 FA F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000155FC32E960, 16 bytes long.
Data: <P > 50 04 97 FA F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000155FC32DFB0, 16 bytes long.
Data: <0 > 30 04 97 FA F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000155FC32E140, 16 bytes long.
Data: < > E0 02 97 FA F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000155FC32E780, 16 bytes long.
Data: < > 10 04 97 FA F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000155FC32E050, 16 bytes long.
Data: <p > 70 04 97 FA F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000155FC32E1E0, 16 bytes long.
Data: < > 18 C0 95 FA F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra