Task 38661618

Name	test_1444-GPUGRID_TEST_ATM_2STEP_20261024-0-2-RND1084_1
Workunit	31602974
Created	24 Oct 2026, 16:02:56 UTC
Sent	24 Oct 2026, 17:27:54 UTC
Report deadline	29 Oct 2026, 17:27:54 UTC
Received	26 Oct 2026, 1:18:00 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	654638
Run time	42 min 2 sec
CPU time	39 min 43 sec
Validate state	Valid
Credit	60,000.00
Device peak FLOPS	19,725.86 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	702.70 MB
Peak swap size	5.43 GB
Peak disk usage	2.97 GB
Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
08:35:12 (26412): wrapper (7.9.26016): starting
08:35:12 (26412): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A12_0.pdb
QB_A34_A12_0.xml
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835349} normal block at 0x000001E7D83FE1F0, 8 bytes long.
 Data: <        > 00 00 91 D8 E7 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833966} normal block at 0x000001E7DA1D50F0, 1080 bytes long.
 Data: <8v      ,       > 38 76 00 00 CD CD CD CD 2C 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001E7D84021C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
09:28:28 (16144): wrapper (7.9.26016): starting
09:28:28 (16144): 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
09:28:30 (16144): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:28:30 (16144): 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\13\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\13\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) : {1690} normal block at 0x0000027D3D816CD0, 8 bytes long.
 Data: <   =}   > 00 00 E1 3D 7D 02 00 00 
..\lib\diagnostics_win.cpp(417) : {307} normal block at 0x0000027D3D8174D0, 1080 bytes long.
 Data: <        \       > E0 96 00 00 CD CD CD CD 5C 01 00 00 00 00 00 00 
Object dump complete.
01:33:53 (38608): wrapper (7.9.26016): starting
01:33:53 (38608): 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\13\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
02:15:54 (38608): C:/Windows/system32/cmd.exe exited; CPU time 2383.593750
02:15:54 (38608): 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: 57334183 bytes.
Dumping objects ->
{1779} normal block at 0x000002189CCF53B0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1768} normal block at 0x000002189CCF5650, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1757} normal block at 0x000002189CCF55E0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1746} normal block at 0x000002189CCF5A40, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1735} normal block at 0x000002189CCF5340, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1704} normal block at 0x000002189CCDDAD0, 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) : {1691} normal block at 0x000002189CCF6270, 8 bytes long.
 Data: <  *     > 00 00 2A 9D 18 02 00 00 
{309} normal block at 0x000002189CCF6680, 8 bytes long.
 Data: <0s      > 30 73 CF 9C 18 02 00 00 
{300} normal block at 0x000002189CCE67B0, 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 0x000002189CCF6860, 16 bytes long.
 Data: <8r              > 38 72 CF 9C 18 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002189CCF5F50, 16 bytes long.
 Data: < r              > 10 72 CF 9C 18 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002189CCF02D0, 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 0x000002189CCF5FA0, 16 bytes long.
 Data: < q              > E8 71 CF 9C 18 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002189CCF6590, 16 bytes long.
 Data: < q              > C0 71 CF 9C 18 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002189CCF69F0, 16 bytes long.
 Data: < q              > 98 71 CF 9C 18 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002189CCF66D0, 16 bytes long.
 Data: <pq              > 70 71 CF 9C 18 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002189CCF5570, 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 0x000002189CCF6EA0, 16 bytes long.
 Data: <X               > 58 FA CD 9C 18 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002189CCEFF10, 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 0x000002189CCF6E50, 16 bytes long.
 Data: <0               > 30 FA CD 9C 18 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002189CCF6400, 16 bytes long.
 Data: <                > 08 FA CD 9C 18 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002189CCF6E00, 16 bytes long.
 Data: <                > E0 F9 CD 9C 18 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002189CCF6DB0, 16 bytes long.
 Data: <                > B8 F9 CD 9C 18 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002189CCF6900, 16 bytes long.
 Data: <                > 90 F9 CD 9C 18 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002189CCF6D60, 16 bytes long.
 Data: <h               > 68 F9 CD 9C 18 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002189CCEFBB0, 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 0x000002189CCF69A0, 16 bytes long.
 Data: <@               > 40 F9 CD 9C 18 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002189CCDF940, 320 bytes long.
 Data: < i              > A0 69 CF 9C 18 02 00 00 B0 FB CE 9C 18 02 00 00 
{279} normal block at 0x000002189CCF60E0, 16 bytes long.
 Data: <Pq              > 50 71 CF 9C 18 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002189CCF6D10, 16 bytes long.
 Data: <(q              > 28 71 CF 9C 18 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002189CCEF9D0, 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 0x000002189CCF67C0, 16 bytes long.
 Data: < q              > 00 71 CF 9C 18 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002189CCEFD30, 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 0x000002189CCF6950, 16 bytes long.
 Data: <Hp              > 48 70 CF 9C 18 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002189CCF6180, 16 bytes long.
 Data: < p              > 20 70 CF 9C 18 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002189CCF6BD0, 16 bytes long.
 Data: < o              > F8 6F CF 9C 18 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002189CCF6AE0, 16 bytes long.
 Data: < o              > D0 6F CF 9C 18 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002189CCF6B80, 16 bytes long.
 Data: < o              > A8 6F CF 9C 18 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002189CCF6B30, 16 bytes long.
 Data: < o              > 80 6F CF 9C 18 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002189CCF6770, 16 bytes long.
 Data: < T              > 20 54 CF 9C 18 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002189CCF5420, 40 bytes long.
 Data: <pg              > 70 67 CF 9C 18 02 00 00 D0 DA CD 9C 18 02 00 00 
{265} normal block at 0x000002189CCF6C70, 16 bytes long.
 Data: <`o              > 60 6F CF 9C 18 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002189CCF6C20, 16 bytes long.
 Data: <8o              > 38 6F CF 9C 18 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002189CCEFDF0, 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 0x000002189CCF6630, 16 bytes long.
 Data: < o              > 10 6F CF 9C 18 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002189CCF6F10, 992 bytes long.
 Data: <0f              > 30 66 CF 9C 18 02 00 00 F0 FD CE 9C 18 02 00 00 
{97} normal block at 0x000002189CCEFEB0, 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 0x000002189CCEE0B0, 16 bytes long.
 Data: <0W              > 30 57 CF 9C 18 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000002189CCF5730, 40 bytes long.
 Data: <                > B0 E0 CE 9C 18 02 00 00 B0 FE CE 9C 18 02 00 00 
{74} normal block at 0x000002189CCEE6A0, 16 bytes long.
 Data: <                > 80 EA 17 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000002189CCEDE80, 16 bytes long.
 Data: <@               > 40 E9 17 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002189CCEE6F0, 16 bytes long.
 Data: < W              > F8 57 14 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002189CCEE420, 16 bytes long.
 Data: < W              > D8 57 14 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002189CCEDD40, 16 bytes long.
 Data: <P               > 50 04 14 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002189CCEE650, 16 bytes long.
 Data: <0               > 30 04 14 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002189CCEE5B0, 16 bytes long.
 Data: <                > E0 02 14 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002189CCEE240, 16 bytes long.
 Data: <                > 10 04 14 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002189CCEE560, 16 bytes long.
 Data: <p               > 70 04 14 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002189CCEDBB0, 16 bytes long.
 Data: <                > 18 C0 12 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>