Task 38696716
| Name | test_786-GPUGRID_TEST_ATM_40STEP_20261023-30-40-RND3388_0 |
| Workunit | 31637334 |
| Created | 1 Nov 2026, 3:50:56 UTC |
| Sent | 1 Nov 2026, 3:51:00 UTC |
| Report deadline | 6 Nov 2026, 3:51:00 UTC |
| Received | 1 Nov 2026, 8:18:10 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 653392 |
| Run time | 17 min 29 sec |
| CPU time | 16 min 12 sec |
| Validate state | Valid |
| Credit | 60,000.00 |
| Device peak FLOPS | 46,093.87 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 755.10 MB |
| Peak swap size | 13.01 GB |
| Peak disk usage | 3.03 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
01:55:01 (243240): wrapper (7.9.26016): starting
01:55:01 (243240): 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
01:55:02 (243240): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:55:02 (243240): 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 'K:\boinc\data_directory\slots\19\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 'K:\boinc\data_directory\slots\19\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) : {3835488} normal block at 0x0000020679F7F4E0, 8 bytes long.
Data: < ^z > 00 00 5E 7A 06 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833962} normal block at 0x0000020679FAB8D0, 1080 bytes long.
Data: <0 > 30 AB 03 00 CD CD CD CD 00 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000020679F83A40, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
02:09:28 (237776): wrapper (7.9.26016): starting
02:09:28 (237776): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file K:\boinc\data_directory\slots\19\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
02:17:35 (237776): C:/Windows/system32/cmd.exe exited; CPU time 470.109375
02:17:35 (237776): called boinc_finish(0)
0 bytes in 0 Free Blocks.
272 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: 11720846 bytes.
Dumping objects ->
{1920} normal block at 0x00000262440483C0, 64 bytes long.
Data: <PATH=K:\boinc\da> 50 41 54 48 3D 4B 3A 5C 62 6F 69 6E 63 5C 64 61
{1909} normal block at 0x0000026244044690, 48 bytes long.
Data: <HOME=K:\boinc\da> 48 4F 4D 45 3D 4B 3A 5C 62 6F 69 6E 63 5C 64 61
{1898} normal block at 0x0000026244044620, 48 bytes long.
Data: <TMP=K:\boinc\dat> 54 4D 50 3D 4B 3A 5C 62 6F 69 6E 63 5C 64 61 74
{1887} normal block at 0x00000262440449A0, 48 bytes long.
Data: <TEMP=K:\boinc\da> 54 45 4D 50 3D 4B 3A 5C 62 6F 69 6E 63 5C 64 61
{1876} normal block at 0x00000262440443F0, 48 bytes long.
Data: <TMPDIR=K:\boinc\> 54 4D 50 44 49 52 3D 4B 3A 5C 62 6F 69 6E 63 5C
{1845} normal block at 0x0000026244039760, 64 bytes long.
Data: <PATH=K:\boinc\da> 50 41 54 48 3D 4B 3A 5C 62 6F 69 6E 63 5C 64 61
..\api\boinc_api.cpp(309) : {1832} normal block at 0x00000262440466C0, 8 bytes long.
Data: < Db > 00 00 01 44 62 02 00 00
{307} normal block at 0x0000026244046530, 8 bytes long.
Data: < r Db > D0 72 04 44 62 02 00 00
{298} normal block at 0x0000026244036E30, 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 0x0000026244046080, 16 bytes long.
Data: < q Db > D8 71 04 44 62 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000026244046DF0, 16 bytes long.
Data: < q Db > B0 71 04 44 62 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000026244040730, 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 0x00000262440469E0, 16 bytes long.
Data: < q Db > 88 71 04 44 62 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000026244046DA0, 16 bytes long.
Data: <`q Db > 60 71 04 44 62 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000026244046350, 16 bytes long.
Data: <8q Db > 38 71 04 44 62 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000026244045EF0, 16 bytes long.
Data: < q Db > 10 71 04 44 62 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000262440445B0, 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 0x0000026244046490, 16 bytes long.
Data: <8 Db > 38 EE 02 44 62 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000262440406D0, 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 0x0000026244046C60, 16 bytes long.
Data: < Db > 10 EE 02 44 62 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000026244045FE0, 16 bytes long.
Data: < Db > E8 ED 02 44 62 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000026244046E40, 16 bytes long.
Data: < Db > C0 ED 02 44 62 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000026244045F40, 16 bytes long.
Data: < Db > 98 ED 02 44 62 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000026244046440, 16 bytes long.
Data: <p Db > 70 ED 02 44 62 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000026244046710, 16 bytes long.
Data: <H Db > 48 ED 02 44 62 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000262440400D0, 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 0x00000262440468F0, 16 bytes long.
Data: < Db > 20 ED 02 44 62 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002624402ED20, 320 bytes long.
Data: < h Db Db > F0 68 04 44 62 02 00 00 D0 00 04 44 62 02 00 00
{277} normal block at 0x00000262440468A0, 16 bytes long.
Data: < p Db > F0 70 04 44 62 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000026244046850, 16 bytes long.
Data: < p Db > C8 70 04 44 62 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000026244040910, 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 0x0000026244046C10, 16 bytes long.
Data: < p Db > A0 70 04 44 62 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000026244040430, 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 0x0000026244046300, 16 bytes long.
Data: < o Db > E8 6F 04 44 62 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000026244045F90, 16 bytes long.
Data: < o Db > C0 6F 04 44 62 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000026244046B70, 16 bytes long.
Data: < o Db > 98 6F 04 44 62 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000026244046210, 16 bytes long.
Data: <po Db > 70 6F 04 44 62 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000262440463A0, 16 bytes long.
Data: <Ho Db > 48 6F 04 44 62 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000262440462B0, 16 bytes long.
Data: < o Db > 20 6F 04 44 62 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000026244046B20, 16 bytes long.
Data: < G Db > E0 47 04 44 62 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000262440447E0, 40 bytes long.
Data: < k Db ` Db > 20 6B 04 44 62 02 00 00 60 97 03 44 62 02 00 00
{263} normal block at 0x0000026244046620, 16 bytes long.
Data: < o Db > 00 6F 04 44 62 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000026244046170, 16 bytes long.
Data: < n Db > D8 6E 04 44 62 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002624403FE30, 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 0x00000262440463F0, 16 bytes long.
Data: < n Db > B0 6E 04 44 62 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000026244046EB0, 992 bytes long.
Data: < c Db 0 Db > F0 63 04 44 62 02 00 00 30 FE 03 44 62 02 00 00
{95} normal block at 0x00000262440408B0, 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 0x000002624403DBE0, 16 bytes long.
Data: < D Db > D0 44 04 44 62 02 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x00000262440444D0, 40 bytes long.
Data: < Db Db > E0 DB 03 44 62 02 00 00 B0 08 04 44 62 02 00 00
{72} normal block at 0x000002624403DFF0, 16 bytes long.
Data: < > 80 EA 9A E6 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000002624403DF50, 16 bytes long.
Data: <@ > 40 E9 9A E6 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000002624403E400, 16 bytes long.
Data: < W > F8 57 97 E6 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002624403E540, 16 bytes long.
Data: < W > D8 57 97 E6 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002624403DEB0, 16 bytes long.
Data: <P > 50 04 97 E6 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002624403DF00, 16 bytes long.
Data: <0 > 30 04 97 E6 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002624403DFA0, 16 bytes long.
Data: < > E0 02 97 E6 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002624403E270, 16 bytes long.
Data: < > 10 04 97 E6 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002624403E590, 16 bytes long.
Data: <p > 70 04 97 E6 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002624403E3B0, 16 bytes long.
Data: < > 18 C0 95 E6 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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