Task 38699079
| Name | test_398-GPUGRID_TEST_ATM_40STEP_20261023-27-40-RND0398_0 |
| Workunit | 31639521 |
| Created | 3 Nov 2026, 13:13:02 UTC |
| Sent | 3 Nov 2026, 13:13:04 UTC |
| Report deadline | 8 Nov 2026, 13:13:04 UTC |
| Received | 3 Nov 2026, 14:18:42 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 644950 |
| Run time | 33 min 11 sec |
| CPU time | 31 min 49 sec |
| Validate state | Valid |
| Credit | 60,000.00 |
| Device peak FLOPS | 15,302.18 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 707.52 MB |
| Peak swap size | 6.86 GB |
| Peak disk usage | 3.03 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
07:20:32 (33716): wrapper (7.9.26016): starting
07:20:32 (33716): 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
07:20:33 (33716): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:20:33 (33716): 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) : {3835178} normal block at 0x0000016E4E5EE270, 8 bytes long.
Data: < UNn > 00 00 55 4E 6E 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833966} normal block at 0x0000016E4E5F56F0, 1080 bytes long.
Data: < r > 14 72 00 00 CD CD CD CD D8 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000016E4E5F1F30, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
08:00:47 (34200): wrapper (7.9.26016): starting
08:00:47 (34200): 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) : {1520} normal block at 0x0000024CB74A6AE0, 8 bytes long.
Data: < { L > 00 00 7B B7 4C 02 00 00
..\lib\diagnostics_win.cpp(417) : {308} normal block at 0x0000024CB74A7240, 1080 bytes long.
Data: < L > D4 AA 00 00 CD CD CD CD 4C 01 00 00 00 00 00 00
Object dump complete.
08:07:39 (28604): wrapper (7.9.26016): starting
08:07:39 (28604): 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) : {1520} normal block at 0x0000024891A16C60, 8 bytes long.
Data: < H > 00 00 DB 91 48 02 00 00
..\lib\diagnostics_win.cpp(417) : {308} normal block at 0x0000024891A171E0, 1080 bytes long.
Data: <l- L > 6C 2D 00 00 CD CD CD CD 4C 01 00 00 00 00 00 00
Object dump complete.
08:12:53 (44484): wrapper (7.9.26016): starting
08:12:53 (44484): 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
08:18:04 (44484): C:/Windows/system32/cmd.exe exited; CPU time 277.625000
08:18:04 (44484): 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: 6671582 bytes.
Dumping objects ->
{1608} normal block at 0x000001668A650CC0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1597} normal block at 0x000001668A6506A0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1586} normal block at 0x000001668A650D30, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1575} normal block at 0x000001668A650C50, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1564} normal block at 0x000001668A650780, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1533} normal block at 0x000001668A63F950, 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) : {1520} normal block at 0x000001668A6563B0, 8 bytes long.
Data: < _ f > 00 00 5F 8A 66 01 00 00
{309} normal block at 0x000001668A656810, 8 bytes long.
Data: < qe f > F0 71 65 8A 66 01 00 00
{300} normal block at 0x000001668A646660, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{299} normal block at 0x000001668A6567C0, 16 bytes long.
Data: < pe f > F8 70 65 8A 66 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001668A656360, 16 bytes long.
Data: < pe f > D0 70 65 8A 66 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001668A650410, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{296} normal block at 0x000001668A656D10, 16 bytes long.
Data: < pe f > A8 70 65 8A 66 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001668A656950, 16 bytes long.
Data: < pe f > 80 70 65 8A 66 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001668A656CC0, 16 bytes long.
Data: <Xpe f > 58 70 65 8A 66 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001668A656770, 16 bytes long.
Data: <0pe f > 30 70 65 8A 66 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001668A650DA0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{291} normal block at 0x000001668A656C20, 16 bytes long.
Data: <h d f > 68 F5 64 8A 66 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001668A64F6F0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{289} normal block at 0x000001668A656720, 16 bytes long.
Data: <@ d f > 40 F5 64 8A 66 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001668A6566D0, 16 bytes long.
Data: < d f > 18 F5 64 8A 66 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001668A656130, 16 bytes long.
Data: < d f > F0 F4 64 8A 66 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001668A6569A0, 16 bytes long.
Data: < d f > C8 F4 64 8A 66 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001668A6564A0, 16 bytes long.
Data: < d f > A0 F4 64 8A 66 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001668A6565E0, 16 bytes long.
Data: <x d f > 78 F4 64 8A 66 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001668A650350, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{281} normal block at 0x000001668A656BD0, 16 bytes long.
Data: <P d f > 50 F4 64 8A 66 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001668A64F450, 320 bytes long.
Data: < ke f P e f > D0 6B 65 8A 66 01 00 00 50 03 65 8A 66 01 00 00
{279} normal block at 0x000001668A656B80, 16 bytes long.
Data: < pe f > 10 70 65 8A 66 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001668A656590, 16 bytes long.
Data: < oe f > E8 6F 65 8A 66 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001668A64F810, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{276} normal block at 0x000001668A656B30, 16 bytes long.
Data: < oe f > C0 6F 65 8A 66 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001668A64FAB0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{274} normal block at 0x000001668A656310, 16 bytes long.
Data: < oe f > 08 6F 65 8A 66 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001668A6564F0, 16 bytes long.
Data: < ne f > E0 6E 65 8A 66 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001668A6560E0, 16 bytes long.
Data: < ne f > B8 6E 65 8A 66 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001668A656C70, 16 bytes long.
Data: < ne f > 90 6E 65 8A 66 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001668A6562C0, 16 bytes long.
Data: <hne f > 68 6E 65 8A 66 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001668A656400, 16 bytes long.
Data: <@ne f > 40 6E 65 8A 66 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001668A656AE0, 16 bytes long.
Data: < e f > B0 09 65 8A 66 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001668A6509B0, 40 bytes long.
Data: < je f P c f > E0 6A 65 8A 66 01 00 00 50 F9 63 8A 66 01 00 00
{265} normal block at 0x000001668A656A90, 16 bytes long.
Data: < ne f > 20 6E 65 8A 66 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001668A6569F0, 16 bytes long.
Data: < me f > F8 6D 65 8A 66 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001668A6501D0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{262} normal block at 0x000001668A656270, 16 bytes long.
Data: < me f > D0 6D 65 8A 66 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001668A656DD0, 992 bytes long.
Data: <pbe f e f > 70 62 65 8A 66 01 00 00 D0 01 65 8A 66 01 00 00
{97} normal block at 0x000001668A650530, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{96} normal block at 0x000001668A64E4B0, 16 bytes long.
Data: <@ e f > 40 09 65 8A 66 01 00 00 00 00 00 00 00 00 00 00
{95} normal block at 0x000001668A650940, 40 bytes long.
Data: < d f 0 e f > B0 E4 64 8A 66 01 00 00 30 05 65 8A 66 01 00 00
{74} normal block at 0x000001668A64E0F0, 16 bytes long.
Data: < `l > 80 EA 60 6C F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000001668A64DBF0, 16 bytes long.
Data: <@ `l > 40 E9 60 6C F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001668A64DD30, 16 bytes long.
Data: < W]l > F8 57 5D 6C F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001668A64E370, 16 bytes long.
Data: < W]l > D8 57 5D 6C F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001668A64E5F0, 16 bytes long.
Data: <P ]l > 50 04 5D 6C F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001668A64D880, 16 bytes long.
Data: <0 ]l > 30 04 5D 6C F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001668A64E050, 16 bytes long.
Data: < ]l > E0 02 5D 6C F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001668A64DB50, 16 bytes long.
Data: < ]l > 10 04 5D 6C F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001668A64DC90, 16 bytes long.
Data: <p ]l > 70 04 5D 6C F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001668A64E640, 16 bytes long.
Data: < [l > 18 C0 5B 6C F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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