Task 38665872

Name	test_820-GPUGRID_TEST_ATM_100SAMPLES_20261025-0-1-RND4795_0
Workunit	31608918
Created	25 Oct 2026, 1:41:39 UTC
Sent	25 Oct 2026, 2:52:48 UTC
Report deadline	30 Oct 2026, 2:52:48 UTC
Received	25 Oct 2026, 14:59:02 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	654838
Run time	2 hours 17 min 6 sec
CPU time	2 hours 17 min 6 sec
Validate state	Valid
Credit	600,000.00
Device peak FLOPS	82,578.99 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	732.76 MB
Peak swap size	13.19 GB
Peak disk usage	2.97 GB
Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
07:07:32 (42820): wrapper (7.9.26016): starting
07:07:32 (42820): 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
07:07:33 (42820): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:07:33 (42820): 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\0\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\0\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) : {3835413} normal block at 0x000001B04A38BEE0, 8 bytes long.
 Data: <  1J    > 00 00 31 4A B0 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833938} normal block at 0x000001B04C0280E0, 1080 bytes long.
 Data: <                > C0 1E 00 00 CD CD CD CD E0 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {301} normal block at 0x000001B04A38CF90, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
08:58:05 (58628): wrapper (7.9.26016): starting
08:58:05 (58628): 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\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1769} normal block at 0x000002A08F055970, 8 bytes long.
 Data: <  D     > 00 00 44 8F A0 02 00 00 
..\lib\diagnostics_win.cpp(417) : {294} normal block at 0x000002A08F055AD0, 1080 bytes long.
 Data: <H       H       > 48 82 00 00 CD CD CD CD 48 01 00 00 00 00 00 00 
Object dump complete.
10:45:39 (36256): wrapper (7.9.26016): starting
10:45:39 (36256): 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\0\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
10:58:36 (36256): C:/Windows/system32/cmd.exe exited; CPU time 776.296875
10:58:36 (36256): 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: 18272268 bytes.
Dumping objects ->
{1857} normal block at 0x000001D4BAE41AA0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1846} normal block at 0x000001D4BAE420C0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1835} normal block at 0x000001D4BAE421A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1824} normal block at 0x000001D4BAE41BF0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1813} normal block at 0x000001D4BAE41E20, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1782} normal block at 0x000001D4BAE2D9A0, 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) : {1769} normal block at 0x000001D4BAE431C0, 8 bytes long.
 Data: <        > 00 00 E1 BA D4 01 00 00 
{295} normal block at 0x000001D4BAE43490, 8 bytes long.
 Data: <p=      > 70 3D E4 BA D4 01 00 00 
{286} normal block at 0x000001D4BAE34D60, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{285} normal block at 0x000001D4BAE43080, 16 bytes long.
 Data: <h,              > 68 2C E4 BA D4 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001D4BAE43030, 16 bytes long.
 Data: <@,              > 40 2C E4 BA D4 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001D4BAE40A90, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{282} normal block at 0x000001D4BAE433A0, 16 bytes long.
 Data: < ,              > 18 2C E4 BA D4 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D4BAE43670, 16 bytes long.
 Data: < +              > F0 2B E4 BA D4 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D4BAE43350, 16 bytes long.
 Data: < +              > C8 2B E4 BA D4 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D4BAE42F90, 16 bytes long.
 Data: < +              > A0 2B E4 BA D4 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001D4BAE42050, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{277} normal block at 0x000001D4BAE42FE0, 16 bytes long.
 Data: <                > 88 84 E3 BA D4 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001D4BAE41450, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{275} normal block at 0x000001D4BAE43D00, 16 bytes long.
 Data: <`               > 60 84 E3 BA D4 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D4BAE43440, 16 bytes long.
 Data: <8               > 38 84 E3 BA D4 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001D4BAE43850, 16 bytes long.
 Data: <                > 10 84 E3 BA D4 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001D4BAE43CB0, 16 bytes long.
 Data: <                > E8 83 E3 BA D4 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001D4BAE43C60, 16 bytes long.
 Data: <                > C0 83 E3 BA D4 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001D4BAE430D0, 16 bytes long.
 Data: <                > 98 83 E3 BA D4 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D4BAE413F0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{267} normal block at 0x000001D4BAE435D0, 16 bytes long.
 Data: <p               > 70 83 E3 BA D4 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D4BAE38370, 320 bytes long.
 Data: < 5              > D0 35 E4 BA D4 01 00 00 F0 13 E4 BA D4 01 00 00 
{265} normal block at 0x000001D4BAE42EF0, 16 bytes long.
 Data: < +              > 80 2B E4 BA D4 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D4BAE437B0, 16 bytes long.
 Data: <X+              > 58 2B E4 BA D4 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001D4BAE40D30, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{262} normal block at 0x000001D4BAE43990, 16 bytes long.
 Data: <0+              > 30 2B E4 BA D4 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001D4BAE414B0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{260} normal block at 0x000001D4BAE43800, 16 bytes long.
 Data: <x*              > 78 2A E4 BA D4 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001D4BAE433F0, 16 bytes long.
 Data: <P*              > 50 2A E4 BA D4 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001D4BAE43620, 16 bytes long.
 Data: <(*              > 28 2A E4 BA D4 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001D4BAE434E0, 16 bytes long.
 Data: < *              > 00 2A E4 BA D4 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001D4BAE3BB20, 16 bytes long.
 Data: < )              > D8 29 E4 BA D4 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001D4BAE3C520, 16 bytes long.
 Data: < )              > B0 29 E4 BA D4 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001D4BAE3C8E0, 16 bytes long.
 Data: <0!              > 30 21 E4 BA D4 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001D4BAE42130, 40 bytes long.
 Data: <                > E0 C8 E3 BA D4 01 00 00 A0 D9 E2 BA D4 01 00 00 
{251} normal block at 0x000001D4BAE3C020, 16 bytes long.
 Data: < )              > 90 29 E4 BA D4 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000001D4BAE3C110, 16 bytes long.
 Data: <h)              > 68 29 E4 BA D4 01 00 00 00 00 00 00 00 00 00 00 
{249} normal block at 0x000001D4BAE40D90, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{248} normal block at 0x000001D4BAE3BEE0, 16 bytes long.
 Data: <@)              > 40 29 E4 BA D4 01 00 00 00 00 00 00 00 00 00 00 
{247} normal block at 0x000001D4BAE42940, 992 bytes long.
 Data: <                > E0 BE E3 BA D4 01 00 00 90 0D E4 BA D4 01 00 00 
{83} normal block at 0x000001D4BAE41630, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{82} normal block at 0x000001D4BAE3C480, 16 bytes long.
 Data: <0               > 30 D9 E2 BA D4 01 00 00 00 00 00 00 00 00 00 00 
{81} normal block at 0x000001D4BAE2D930, 40 bytes long.
 Data: <        0       > 80 C4 E3 BA D4 01 00 00 30 16 E4 BA D4 01 00 00 
{60} normal block at 0x000001D4BAE3C2A0, 16 bytes long.
 Data: <  ^S            > 80 EA 5E 53 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001D4BAE3BC60, 16 bytes long.
 Data: <@ ^S            > 40 E9 5E 53 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001D4BAE3C4D0, 16 bytes long.
 Data: < W[S            > F8 57 5B 53 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001D4BAE3C750, 16 bytes long.
 Data: < W[S            > D8 57 5B 53 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001D4BAE3BD50, 16 bytes long.
 Data: <P [S            > 50 04 5B 53 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001D4BAE3C070, 16 bytes long.
 Data: <0 [S            > 30 04 5B 53 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001D4BAE3BDA0, 16 bytes long.
 Data: <  [S            > E0 02 5B 53 F7 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x000001D4BAE3BC10, 16 bytes long.
 Data: <  [S            > 10 04 5B 53 F7 7F 00 00 00 00 00 00 00 00 00 00 
{52} normal block at 0x000001D4BAE3C7A0, 16 bytes long.
 Data: <p [S            > 70 04 5B 53 F7 7F 00 00 00 00 00 00 00 00 00 00 
{51} normal block at 0x000001D4BAE3C390, 16 bytes long.
 Data: <  YS            > 18 C0 59 53 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>