Task 38685266

Name	test_161-GPUGRID_TEST_ATM_40STEP_20261023-27-40-RND4030_0
Workunit	31626741
Created	27 Oct 2026, 20:14:24 UTC
Sent	27 Oct 2026, 20:14:27 UTC
Report deadline	1 Nov 2026, 20:14:27 UTC
Received	27 Oct 2026, 20:58:15 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	652783
Run time	20 min 27 sec
CPU time	18 min 23 sec
Validate state	Valid
Credit	60,000.00
Device peak FLOPS	31,338.03 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	713.16 MB
Peak swap size	9.97 GB
Peak disk usage	3.51 GB
Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
16:35:42 (9544): wrapper (7.9.26016): starting
16:35:42 (9544): 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
16:35:43 (9544): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:35:43 (9544): 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\12\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\12\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) : {3835148} normal block at 0x00000241B4D30730, 8 bytes long.
 Data: <  2 A   > 00 00 32 B5 41 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833958} normal block at 0x00000241B6BDA1F0, 1080 bytes long.
 Data: < a              > EC 61 00 00 CD CD CD CD 1C 03 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000241B4D26F20, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
16:48:28 (29076): wrapper (7.9.26016): starting
16:48:28 (29076): 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\12\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
16:57:53 (29076): C:/Windows/system32/cmd.exe exited; CPU time 527.562500
16:57:53 (29076): 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: 9615913 bytes.
Dumping objects ->
{1583} normal block at 0x0000015D39A74C80, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1572} normal block at 0x0000015D39A74890, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1561} normal block at 0x0000015D39A74AC0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1550} normal block at 0x0000015D39A747B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1539} normal block at 0x0000015D39A74740, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1508} normal block at 0x0000015D39A5FA00, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1497} normal block at 0x0000015D39A5D6E0, 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) : {1494} normal block at 0x0000015D39A76060, 8 bytes long.
 Data: <   :]   > 00 00 10 3A 5D 01 00 00 
{893} normal block at 0x0000015D39A5B850, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{305} normal block at 0x0000015D39A75D40, 8 bytes long.
 Data: < f 9]   > C0 66 A7 39 5D 01 00 00 
{296} normal block at 0x0000015D39A675C0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x0000015D39A75CF0, 16 bytes long.
 Data: < U 9]           > B8 55 A7 39 5D 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000015D39A763D0, 16 bytes long.
 Data: < U 9]           > 90 55 A7 39 5D 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000015D39A6FB00, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x0000015D39A75F70, 16 bytes long.
 Data: <hU 9]           > 68 55 A7 39 5D 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000015D39A75DE0, 16 bytes long.
 Data: <@U 9]           > 40 55 A7 39 5D 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000015D39A75B60, 16 bytes long.
 Data: < U 9]           > 18 55 A7 39 5D 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000015D39A76380, 16 bytes long.
 Data: < T 9]           > F0 54 A7 39 5D 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000015D39A74970, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x0000015D39A761F0, 16 bytes long.
 Data: <   9]           > B8 ED A5 39 5D 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000015D39A6FD40, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x0000015D39A75AC0, 16 bytes long.
 Data: <   9]           > 90 ED A5 39 5D 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000015D39A75D90, 16 bytes long.
 Data: <h  9]           > 68 ED A5 39 5D 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000015D39A76330, 16 bytes long.
 Data: <@  9]           > 40 ED A5 39 5D 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000015D39A762E0, 16 bytes long.
 Data: <   9]           > 18 ED A5 39 5D 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000015D39A75A20, 16 bytes long.
 Data: <   9]           > F0 EC A5 39 5D 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000015D39A757A0, 16 bytes long.
 Data: <   9]           > C8 EC A5 39 5D 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000015D39A703A0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x0000015D39A75A70, 16 bytes long.
 Data: <   9]           > A0 EC A5 39 5D 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000015D39A5ECA0, 320 bytes long.
 Data: <pZ 9]      9]   > 70 5A A7 39 5D 01 00 00 A0 03 A7 39 5D 01 00 00 
{275} normal block at 0x0000015D39A76100, 16 bytes long.
 Data: < T 9]           > D0 54 A7 39 5D 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000015D39A75CA0, 16 bytes long.
 Data: < T 9]           > A8 54 A7 39 5D 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000015D39A6FF80, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x0000015D39A75750, 16 bytes long.
 Data: < T 9]           > 80 54 A7 39 5D 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000015D39A701C0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x0000015D39A761A0, 16 bytes long.
 Data: < S 9]           > C8 53 A7 39 5D 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000015D39A75F20, 16 bytes long.
 Data: < S 9]           > A0 53 A7 39 5D 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000015D39A75C50, 16 bytes long.
 Data: <xS 9]           > 78 53 A7 39 5D 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000015D39A75C00, 16 bytes long.
 Data: <PS 9]           > 50 53 A7 39 5D 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000015D39A70EE0, 16 bytes long.
 Data: <(S 9]           > 28 53 A7 39 5D 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000015D39A70D50, 16 bytes long.
 Data: < S 9]           > 00 53 A7 39 5D 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000015D39A70A80, 16 bytes long.
 Data: < F 9]           > D0 46 A7 39 5D 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000015D39A746D0, 40 bytes long.
 Data: <   9]      9]   > 80 0A A7 39 5D 01 00 00 00 FA A5 39 5D 01 00 00 
{261} normal block at 0x0000015D39A70940, 16 bytes long.
 Data: < R 9]           > E0 52 A7 39 5D 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000015D39A71430, 16 bytes long.
 Data: < R 9]           > B8 52 A7 39 5D 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000015D39A6FC20, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x0000015D39A71570, 16 bytes long.
 Data: < R 9]           > 90 52 A7 39 5D 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000015D39A75290, 992 bytes long.
 Data: <p  9]      9]   > 70 15 A7 39 5D 01 00 00 20 FC A6 39 5D 01 00 00 
{93} normal block at 0x0000015D39A6FCE0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x0000015D39A70A30, 16 bytes long.
 Data: < M 9]           > D0 4D A7 39 5D 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000015D39A74DD0, 40 bytes long.
 Data: <0  9]      9]   > 30 0A A7 39 5D 01 00 00 E0 FC A6 39 5D 01 00 00 
{70} normal block at 0x0000015D39A70BC0, 16 bytes long.
 Data: <  '             > 80 EA 27 FA F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000015D39A70B70, 16 bytes long.
 Data: <@ '             > 40 E9 27 FA F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000015D39A70C10, 16 bytes long.
 Data: < W$             > F8 57 24 FA F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000015D39A71520, 16 bytes long.
 Data: < W$             > D8 57 24 FA F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000015D39A70800, 16 bytes long.
 Data: <P $             > 50 04 24 FA F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000015D39A71610, 16 bytes long.
 Data: <0 $             > 30 04 24 FA F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000015D39A712F0, 16 bytes long.
 Data: <  $             > E0 02 24 FA F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000015D39A70AD0, 16 bytes long.
 Data: <  $             > 10 04 24 FA F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000015D39A712A0, 16 bytes long.
 Data: <p $             > 70 04 24 FA F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000015D39A70B20, 16 bytes long.
 Data: <  "             > 18 C0 22 FA F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>