Task 38665519
| Name | test_632-GPUGRID_TEST_ATM_100SAMPLES_20261025-0-1-RND8946_0 |
| Workunit | 31608612 |
| Created | 25 Oct 2026, 1:09:18 UTC |
| Sent | 25 Oct 2026, 1:21:40 UTC |
| Report deadline | 30 Oct 2026, 1:21:40 UTC |
| Received | 25 Oct 2026, 12:02:00 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 611806 |
| Run time | 8 hours 22 min 49 sec |
| CPU time | 7 hours 42 min 6 sec |
| Validate state | Valid |
| Credit | 600,000.00 |
| Device peak FLOPS | 5,030.17 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 690.64 MB |
| Peak swap size | 5.22 GB |
| Peak disk usage | 2.97 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
20:49:05 (28288): wrapper (7.9.26016): starting
20:49:05 (28288): 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
20:49:07 (28288): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:49:07 (28288): 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) : {3835140} normal block at 0x000001D6A24FF090, 8 bytes long.
Data: < > 00 00 E2 A3 D6 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833962} normal block at 0x000001D6A4124270, 1080 bytes long.
Data: <<s @ > 3C 73 00 00 CD CD CD CD 40 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001D6A24FD820, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
23:23:52 (8208): wrapper (7.9.26016): starting
23:23:52 (8208): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1484} normal block at 0x000001A2E17367A0, 8 bytes long.
Data: < > 00 00 C5 E1 A2 01 00 00
..\lib\diagnostics_win.cpp(417) : {306} normal block at 0x000001A2E1736F50, 1080 bytes long.
Data: <0 H > 30 1B 00 00 CD CD CD CD 48 01 00 00 00 00 00 00
Object dump complete.
01:28:03 (11212): wrapper (7.9.26016): starting
01:28:03 (11212): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1484} normal block at 0x0000013A83255C60, 8 bytes long.
Data: < g : > 00 00 67 83 3A 01 00 00
..\lib\diagnostics_win.cpp(417) : {306} normal block at 0x0000013A83256F50, 1080 bytes long.
Data: <,N H > 2C 4E 00 00 CD CD CD CD 48 01 00 00 00 00 00 00
Object dump complete.
06:40:23 (19832): wrapper (7.9.26016): starting
06:40:23 (19832): 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
07:01:31 (19832): C:/Windows/system32/cmd.exe exited; CPU time 1081.671875
07:01:31 (19832): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 bytes in 8 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: 21344616 bytes.
Dumping objects ->
{1573} normal block at 0x000002CCBF2E55F0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1562} normal block at 0x000002CCBF2E5040, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1551} normal block at 0x000002CCBF2E5510, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1540} normal block at 0x000002CCBF2E5580, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1529} normal block at 0x000002CCBF2E4F60, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1498} normal block at 0x000002CCBF2CB830, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1487} normal block at 0x000002CCBF2CEBE0, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
..\api\boinc_api.cpp(309) : {1484} normal block at 0x000002CCBF2E5DF0, 8 bytes long.
Data: < ' > 00 00 27 BF CC 02 00 00
{885} normal block at 0x000002CCBF2CD590, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{307} normal block at 0x000002CCBF2E68E0, 8 bytes long.
Data: <Po. > 50 6F 2E BF CC 02 00 00
{298} normal block at 0x000002CCBF2D66F0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{297} normal block at 0x000002CCBF2E6390, 16 bytes long.
Data: <Xn. > 58 6E 2E BF CC 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000002CCBF2E6340, 16 bytes long.
Data: <0n. > 30 6E 2E BF CC 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000002CCBF2E0E00, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{294} normal block at 0x000002CCBF2E6A70, 16 bytes long.
Data: < n. > 08 6E 2E BF CC 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000002CCBF2E5F80, 16 bytes long.
Data: < m. > E0 6D 2E BF CC 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000002CCBF2E62F0, 16 bytes long.
Data: < m. > B8 6D 2E BF CC 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002CCBF2E6070, 16 bytes long.
Data: < m. > 90 6D 2E BF CC 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002CCBF2E53C0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{289} normal block at 0x000002CCBF2E5D50, 16 bytes long.
Data: <8 - > 38 93 2D BF CC 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002CCBF2E07A0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{287} normal block at 0x000002CCBF2E6480, 16 bytes long.
Data: < - > 10 93 2D BF CC 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002CCBF2E6A20, 16 bytes long.
Data: < - > E8 92 2D BF CC 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002CCBF2E6610, 16 bytes long.
Data: < - > C0 92 2D BF CC 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002CCBF2E69D0, 16 bytes long.
Data: < - > 98 92 2D BF CC 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002CCBF2E6660, 16 bytes long.
Data: <p - > 70 92 2D BF CC 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002CCBF2E65C0, 16 bytes long.
Data: <H - > 48 92 2D BF CC 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002CCBF2E08C0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{279} normal block at 0x000002CCBF2E6160, 16 bytes long.
Data: < - > 20 92 2D BF CC 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002CCBF2D9220, 320 bytes long.
Data: <`a. . > 60 61 2E BF CC 02 00 00 C0 08 2E BF CC 02 00 00
{277} normal block at 0x000002CCBF2E6750, 16 bytes long.
Data: <pm. > 70 6D 2E BF CC 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002CCBF2E6980, 16 bytes long.
Data: <Hm. > 48 6D 2E BF CC 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002CCBF2E0680, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{274} normal block at 0x000002CCBF2E5BC0, 16 bytes long.
Data: < m. > 20 6D 2E BF CC 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002CCBF2E0B60, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{272} normal block at 0x000002CCBF2E6250, 16 bytes long.
Data: <hl. > 68 6C 2E BF CC 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002CCBF2E5CB0, 16 bytes long.
Data: <@l. > 40 6C 2E BF CC 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002CCBF2E5B70, 16 bytes long.
Data: < l. > 18 6C 2E BF CC 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002CCBF2E6570, 16 bytes long.
Data: < k. > F0 6B 2E BF CC 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002CCBF2E6930, 16 bytes long.
Data: < k. > C8 6B 2E BF CC 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002CCBF2E6700, 16 bytes long.
Data: < k. > A0 6B 2E BF CC 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002CCBF2E67A0, 16 bytes long.
Data: < R. > 00 52 2E BF CC 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002CCBF2E5200, 40 bytes long.
Data: < g. 0 , > A0 67 2E BF CC 02 00 00 30 B8 2C BF CC 02 00 00
{263} normal block at 0x000002CCBF2E6890, 16 bytes long.
Data: < k. > 80 6B 2E BF CC 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002CCBF2E6840, 16 bytes long.
Data: <Xk. > 58 6B 2E BF CC 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002CCBF2E02C0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{260} normal block at 0x000002CCBF2E67F0, 16 bytes long.
Data: <0k. > 30 6B 2E BF CC 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000002CCBF2E6B30, 992 bytes long.
Data: < g. . > F0 67 2E BF CC 02 00 00 C0 02 2E BF CC 02 00 00
{95} normal block at 0x000002CCBF2E0260, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{94} normal block at 0x000002CCBF2DF450, 16 bytes long.
Data: <p , > 70 EB 2C BF CC 02 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x000002CCBF2CEB70, 40 bytes long.
Data: <P - ` . > 50 F4 2D BF CC 02 00 00 60 02 2E BF CC 02 00 00
{72} normal block at 0x000002CCBF2DF8B0, 16 bytes long.
Data: < > 80 EA B6 B2 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000002CCBF2DF040, 16 bytes long.
Data: <@ > 40 E9 B6 B2 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000002CCBF2DF680, 16 bytes long.
Data: < W > F8 57 B3 B2 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002CCBF2DEFF0, 16 bytes long.
Data: < W > D8 57 B3 B2 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002CCBF2DF630, 16 bytes long.
Data: <P > 50 04 B3 B2 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002CCBF2DF860, 16 bytes long.
Data: <0 > 30 04 B3 B2 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002CCBF2DFD10, 16 bytes long.
Data: < > E0 02 B3 B2 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002CCBF2DF900, 16 bytes long.
Data: < > 10 04 B3 B2 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002CCBF2DF7C0, 16 bytes long.
Data: <p > 70 04 B3 B2 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002CCBF2DFC70, 16 bytes long.
Data: < > 18 C0 B1 B2 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra