Task 38660466

Name	test_450-GPUGRID_TEST_ATM_40STEP_20261023-6-40-RND3840_0
Workunit	31603969
Created	24 Oct 2026, 14:12:03 UTC
Sent	24 Oct 2026, 14:18:58 UTC
Report deadline	29 Oct 2026, 14:18:58 UTC
Received	25 Oct 2026, 9:08:20 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	429162
Run time	42 min 52 sec
CPU time	39 min 29 sec
Validate state	Valid
Credit	60,000.00
Device peak FLOPS	13,278.76 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	696.50 MB
Peak swap size	3.85 GB
Peak disk usage	3.03 GB
Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
16:20:40 (17904): wrapper (7.9.26016): starting
16:20:40 (17904): 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
16:20:42 (17904): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:20:42 (17904): 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 'D:\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 'D:\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) : {3835191} normal block at 0x00000189AF9B8270, 8 bytes long.
 Data: <        > 00 00 96 AF 89 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833958} normal block at 0x00000189AF9AB610, 1080 bytes long.
 Data: < "      (       > 08 22 00 00 CD CD CD CD 28 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000189AF9C29F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
18:46:07 (3556): wrapper (7.9.26016): starting
18:46:07 (3556): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ya existe el subdirectorio o el archivo D:\ProgramData\BOINC\slots\0\tmp.
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
19:09:11 (3556): C:/Windows/system32/cmd.exe exited; CPU time 1335.703125
19:09:11 (3556): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 22336663 bytes.
Dumping objects ->
{1626} normal block at 0x000001F2A6F6FC80, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{1615} normal block at 0x000001F2A6F6FE40, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{1604} normal block at 0x000001F2A6F6F9E0, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1593} normal block at 0x000001F2A6F6F970, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{1582} normal block at 0x000001F2A6F6FC10, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{1551} normal block at 0x000001F2A6F5D810, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{1540} normal block at 0x000001F2A6F5D770, 85 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) : {1537} normal block at 0x000001F2A6F76850, 8 bytes long.
 Data: <        > 00 00 F2 A6 F2 01 00 00 
{912} normal block at 0x000001F2A6F5D890, 85 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 0x000001F2A6F76AD0, 8 bytes long.
 Data: < q      > E0 71 F7 A6 F2 01 00 00 
{296} normal block at 0x000001F2A6F5DFC0, 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 0x000001F2A6F76710, 16 bytes long.
 Data: < p              > E8 70 F7 A6 F2 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001F2A6F76A30, 16 bytes long.
 Data: < p              > C0 70 F7 A6 F2 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001F2A6F6ED80, 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 0x000001F2A6F766C0, 16 bytes long.
 Data: < p              > 98 70 F7 A6 F2 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001F2A6F76670, 16 bytes long.
 Data: <pp              > 70 70 F7 A6 F2 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001F2A6F76620, 16 bytes long.
 Data: <Hp              > 48 70 F7 A6 F2 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001F2A6F76120, 16 bytes long.
 Data: < p              > 20 70 F7 A6 F2 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001F2A6F6FEB0, 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 0x000001F2A6F76030, 16 bytes long.
 Data: <(h              > 28 68 F5 A6 F2 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001F2A6F6ED20, 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 0x000001F2A6F767B0, 16 bytes long.
 Data: < h              > 00 68 F5 A6 F2 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001F2A6F765D0, 16 bytes long.
 Data: < g              > D8 67 F5 A6 F2 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F2A6F76CB0, 16 bytes long.
 Data: < g              > B0 67 F5 A6 F2 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F2A6F75FE0, 16 bytes long.
 Data: < g              > 88 67 F5 A6 F2 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001F2A6F76B70, 16 bytes long.
 Data: <`g              > 60 67 F5 A6 F2 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001F2A6F76580, 16 bytes long.
 Data: <8g              > 38 67 F5 A6 F2 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001F2A6F6F740, 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 0x000001F2A6F76530, 16 bytes long.
 Data: < g              > 10 67 F5 A6 F2 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001F2A6F56710, 320 bytes long.
 Data: <0e      @       > 30 65 F7 A6 F2 01 00 00 40 F7 F6 A6 F2 01 00 00 
{275} normal block at 0x000001F2A6F76440, 16 bytes long.
 Data: < p              > 00 70 F7 A6 F2 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001F2A6F75F90, 16 bytes long.
 Data: < o              > D8 6F F7 A6 F2 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001F2A6F6ECC0, 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 0x000001F2A6F76260, 16 bytes long.
 Data: < o              > B0 6F F7 A6 F2 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001F2A6F6EFC0, 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 0x000001F2A6F769E0, 16 bytes long.
 Data: < n              > F8 6E F7 A6 F2 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001F2A6F76800, 16 bytes long.
 Data: < n              > D0 6E F7 A6 F2 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001F2A6F76490, 16 bytes long.
 Data: < n              > A8 6E F7 A6 F2 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001F2A6F75F40, 16 bytes long.
 Data: < n              > 80 6E F7 A6 F2 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001F2A6F76210, 16 bytes long.
 Data: <Xn              > 58 6E F7 A6 F2 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001F2A6F76B20, 16 bytes long.
 Data: <0n              > 30 6E F7 A6 F2 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001F2A6F76D00, 16 bytes long.
 Data: <p               > 70 00 F7 A6 F2 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001F2A6F70070, 40 bytes long.
 Data: < m              > 00 6D F7 A6 F2 01 00 00 10 D8 F5 A6 F2 01 00 00 
{261} normal block at 0x000001F2A6F75EF0, 16 bytes long.
 Data: < n              > 10 6E F7 A6 F2 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001F2A6F76760, 16 bytes long.
 Data: < m              > E8 6D F7 A6 F2 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001F2A6F6F6E0, 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 0x000001F2A6F763A0, 16 bytes long.
 Data: < m              > C0 6D F7 A6 F2 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001F2A6F76DC0, 992 bytes long.
 Data: < c              > A0 63 F7 A6 F2 01 00 00 E0 F6 F6 A6 F2 01 00 00 
{93} normal block at 0x000001F2A6F6F260, 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 0x000001F2A6F69E50, 16 bytes long.
 Data: <                > A0 FB F6 A6 F2 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001F2A6F6FBA0, 40 bytes long.
 Data: <P       `       > 50 9E F6 A6 F2 01 00 00 60 F2 F6 A6 F2 01 00 00 
{70} normal block at 0x000001F2A6F6A440, 16 bytes long.
 Data: <  ?             > 80 EA 3F E7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001F2A6F6A760, 16 bytes long.
 Data: <@ ?             > 40 E9 3F E7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001F2A6F6AA30, 16 bytes long.
 Data: < W<             > F8 57 3C E7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001F2A6F69BD0, 16 bytes long.
 Data: < W<             > D8 57 3C E7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001F2A6F6A530, 16 bytes long.
 Data: <P <             > 50 04 3C E7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001F2A6F6A2B0, 16 bytes long.
 Data: <0 <             > 30 04 3C E7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001F2A6F69E00, 16 bytes long.
 Data: <  <             > E0 02 3C E7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001F2A6F6A350, 16 bytes long.
 Data: <  <             > 10 04 3C E7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001F2A6F69F40, 16 bytes long.
 Data: <p <             > 70 04 3C E7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001F2A6F69DB0, 16 bytes long.
 Data: <  :             > 18 C0 3A E7 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>