Task 38670599
| Name | test_982-GPUGRID_TEST_ATM_100SAMPLES_20261025-0-1-RND9004_1 |
| Workunit | 31609161 |
| Created | 25 Oct 2026, 18:02:00 UTC |
| Sent | 25 Oct 2026, 18:02:11 UTC |
| Report deadline | 30 Oct 2026, 18:02:11 UTC |
| Received | 26 Oct 2026, 0:10:58 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 638123 |
| Run time | 4 hours 53 min 14 sec |
| CPU time | 4 hours 53 min 14 sec |
| Validate state | Valid |
| Credit | 600,000.00 |
| Device peak FLOPS | 11,615.78 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 735.25 MB |
| Peak swap size | 9.92 GB |
| Peak disk usage | 2.97 GB |
Stderr output
<core_client_version>8.2.15</core_client_version>
<![CDATA[
<stderr_txt>
14:36:53 (1800): wrapper (7.9.26016): starting
14:36:53 (1800): 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
14:36:54 (1800): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:36:54 (1800): 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\3\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\3\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) : {3835390} normal block at 0x0000026790751480, 8 bytes long.
Data: < g > 00 00 C2 90 67 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833960} normal block at 0x0000026792585260, 1080 bytes long.
Data: < z > 18 7A 00 00 CD CD CD CD 80 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000026790746870, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
15:29:47 (16356): wrapper (7.9.26016): starting
15:29:47 (16356): 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\3\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
20:10:22 (16356): C:/Windows/system32/cmd.exe exited; CPU time 16469.250000
20:10:22 (16356): 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: 350439578 bytes.
Dumping objects ->
{1823} normal block at 0x000002606BF34F20, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1812} normal block at 0x000002606BF34CF0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1801} normal block at 0x000002606BF34D60, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1790} normal block at 0x000002606BF34AC0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1779} normal block at 0x000002606BF34970, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1748} normal block at 0x000002606BF1FA80, 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) : {1735} normal block at 0x000002606BF36160, 8 bytes long.
Data: < 0l` > 00 00 30 6C 60 02 00 00
{306} normal block at 0x000002606BF36700, 8 bytes long.
Data: < h k` > 10 68 F3 6B 60 02 00 00
{297} normal block at 0x000002606BF278D0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{296} normal block at 0x000002606BF358F0, 16 bytes long.
Data: < W k` > 08 57 F3 6B 60 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000002606BF36570, 16 bytes long.
Data: < V k` > E0 56 F3 6B 60 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000002606BF2FA10, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{293} normal block at 0x000002606BF35D00, 16 bytes long.
Data: < V k` > B8 56 F3 6B 60 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000002606BF36520, 16 bytes long.
Data: < V k` > 90 56 F3 6B 60 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002606BF35E40, 16 bytes long.
Data: <hV k` > 68 56 F3 6B 60 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002606BF35CB0, 16 bytes long.
Data: <@V k` > 40 56 F3 6B 60 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002606BF34C80, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{288} normal block at 0x000002606BF35C10, 16 bytes long.
Data: < k` > 08 B9 F1 6B 60 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000002606BF302B0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{286} normal block at 0x000002606BF35B70, 16 bytes long.
Data: < k` > E0 B8 F1 6B 60 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002606BF35C60, 16 bytes long.
Data: < k` > B8 B8 F1 6B 60 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002606BF360C0, 16 bytes long.
Data: < k` > 90 B8 F1 6B 60 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002606BF36610, 16 bytes long.
Data: <h k` > 68 B8 F1 6B 60 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002606BF363E0, 16 bytes long.
Data: <@ k` > 40 B8 F1 6B 60 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002606BF35F30, 16 bytes long.
Data: < k` > 18 B8 F1 6B 60 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002606BF2FCB0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{278} normal block at 0x000002606BF364D0, 16 bytes long.
Data: < k` > F0 B7 F1 6B 60 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002606BF1B7F0, 320 bytes long.
Data: < d k` k` > D0 64 F3 6B 60 02 00 00 B0 FC F2 6B 60 02 00 00
{276} normal block at 0x000002606BF36070, 16 bytes long.
Data: < V k` > 20 56 F3 6B 60 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002606BF36660, 16 bytes long.
Data: < U k` > F8 55 F3 6B 60 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002606BF2F9B0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{273} normal block at 0x000002606BF362A0, 16 bytes long.
Data: < U k` > D0 55 F3 6B 60 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002606BF30670, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{271} normal block at 0x000002606BF35D50, 16 bytes long.
Data: < U k` > 18 55 F3 6B 60 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002606BF36480, 16 bytes long.
Data: < T k` > F0 54 F3 6B 60 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002606BF36430, 16 bytes long.
Data: < T k` > C8 54 F3 6B 60 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002606BF35E90, 16 bytes long.
Data: < T k` > A0 54 F3 6B 60 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002606BF36110, 16 bytes long.
Data: <xT k` > 78 54 F3 6B 60 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002606BF31710, 16 bytes long.
Data: <PT k` > 50 54 F3 6B 60 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002606BF31170, 16 bytes long.
Data: < I k` > E0 49 F3 6B 60 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002606BF349E0, 40 bytes long.
Data: <p k` k` > 70 11 F3 6B 60 02 00 00 80 FA F1 6B 60 02 00 00
{262} normal block at 0x000002606BF30F90, 16 bytes long.
Data: <0T k` > 30 54 F3 6B 60 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002606BF30E00, 16 bytes long.
Data: < T k` > 08 54 F3 6B 60 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000002606BF305B0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{259} normal block at 0x000002606BF30FE0, 16 bytes long.
Data: < S k` > E0 53 F3 6B 60 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000002606BF353E0, 992 bytes long.
Data: < k` k` > E0 0F F3 6B 60 02 00 00 B0 05 F3 6B 60 02 00 00
{94} normal block at 0x000002606BF303D0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{93} normal block at 0x000002606BF30A90, 16 bytes long.
Data: < L k` > 10 4C F3 6B 60 02 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x000002606BF34C10, 40 bytes long.
Data: < k` k` > 90 0A F3 6B 60 02 00 00 D0 03 F3 6B 60 02 00 00
{71} normal block at 0x000002606BF30EA0, 16 bytes long.
Data: < ; > 80 EA 98 3B F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000002606BF31300, 16 bytes long.
Data: <@ ; > 40 E9 98 3B F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002606BF311C0, 16 bytes long.
Data: < W ; > F8 57 95 3B F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002606BF30A40, 16 bytes long.
Data: < W ; > D8 57 95 3B F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002606BF31850, 16 bytes long.
Data: <P ; > 50 04 95 3B F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002606BF31760, 16 bytes long.
Data: <0 ; > 30 04 95 3B F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002606BF30950, 16 bytes long.
Data: < ; > E0 02 95 3B F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002606BF314E0, 16 bytes long.
Data: < ; > 10 04 95 3B F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002606BF316C0, 16 bytes long.
Data: <p ; > 70 04 95 3B F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002606BF30900, 16 bytes long.
Data: < ; > 18 C0 93 3B F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra