Task 38688342

Name	test_438-GPUGRID_TEST_ATM_40STEP_20261023-35-40-RND4897_0
Workunit	31629697
Created	28 Oct 2026, 13:14:30 UTC
Sent	28 Oct 2026, 13:14:38 UTC
Report deadline	2 Nov 2026, 13:14:38 UTC
Received	28 Oct 2026, 13:47:21 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	652623
Run time	22 min 8 sec
CPU time	20 min 59 sec
Validate state	Valid
Credit	60,000.00
Device peak FLOPS	36,130.35 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	756.30 MB
Peak swap size	13.00 GB
Peak disk usage	3.03 GB
Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
09:20:18 (49492): wrapper (7.9.26016): starting
09:20:18 (49492): 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
09:20:19 (49492): Library/usr/bin/tar.exe exited; CPU time 0.015625
09:20:19 (49492): 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\16\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\16\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) : {3835349} normal block at 0x00000239A0FE0BB0, 8 bytes long.
 Data: <  N 9   > 00 00 4E A1 39 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833964} normal block at 0x00000239A0FCEB70, 1080 bytes long.
 Data: < ?      `       > 8C 3F 00 00 CD CD CD CD 60 00 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x00000239A0FE26B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
09:28:59 (49224): wrapper (7.9.26016): starting
09:28:59 (49224): 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\16\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
09:47:04 (49224): C:/Windows/system32/cmd.exe exited; CPU time 1078.890625
09:47:04 (49224): 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: 26818653 bytes.
Dumping objects ->
{1780} normal block at 0x000001B372705520, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1769} normal block at 0x000001B372705440, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1758} normal block at 0x000001B372705360, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1747} normal block at 0x000001B372705750, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1736} normal block at 0x000001B3727053D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1705} normal block at 0x000001B3726EF040, 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) : {1692} normal block at 0x000001B3727061F0, 8 bytes long.
 Data: <  ir    > 00 00 69 72 B3 01 00 00 
{308} normal block at 0x000001B3727063D0, 8 bytes long.
 Data: <Pspr    > 50 73 70 72 B3 01 00 00 
{299} normal block at 0x000001B3726F65C0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x000001B372706A10, 16 bytes long.
 Data: <Xrpr            > 58 72 70 72 B3 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001B3727066F0, 16 bytes long.
 Data: <0rpr            > 30 72 70 72 B3 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001B3726FDF00, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x000001B372706100, 16 bytes long.
 Data: < rpr            > 08 72 70 72 B3 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001B372706DD0, 16 bytes long.
 Data: < qpr            > E0 71 70 72 B3 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001B372706D30, 16 bytes long.
 Data: < qpr            > B8 71 70 72 B3 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001B372706830, 16 bytes long.
 Data: < qpr            > 90 71 70 72 B3 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001B3727059F0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x000001B372706150, 16 bytes long.
 Data: <  or            > A8 97 6F 72 B3 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001B3726FE1A0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x000001B372705FC0, 16 bytes long.
 Data: <  or            > 80 97 6F 72 B3 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001B372706380, 16 bytes long.
 Data: <X or            > 58 97 6F 72 B3 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001B3727067E0, 16 bytes long.
 Data: <0 or            > 30 97 6F 72 B3 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001B372706BF0, 16 bytes long.
 Data: <  or            > 08 97 6F 72 B3 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001B372706740, 16 bytes long.
 Data: <  or            > E0 96 6F 72 B3 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001B372706BA0, 16 bytes long.
 Data: <  or            > B8 96 6F 72 B3 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001B3726FE140, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x000001B372706AB0, 16 bytes long.
 Data: <  or            > 90 96 6F 72 B3 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001B3726F9690, 320 bytes long.
 Data: < jpr    @ or    > B0 6A 70 72 B3 01 00 00 40 E1 6F 72 B3 01 00 00 
{278} normal block at 0x000001B3727060B0, 16 bytes long.
 Data: <pqpr            > 70 71 70 72 B3 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001B3727065B0, 16 bytes long.
 Data: <Hqpr            > 48 71 70 72 B3 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001B3726FE6E0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x000001B372706E20, 16 bytes long.
 Data: < qpr            > 20 71 70 72 B3 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001B3726FE620, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x000001B372706970, 16 bytes long.
 Data: <hppr            > 68 70 70 72 B3 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001B372706B50, 16 bytes long.
 Data: <@ppr            > 40 70 70 72 B3 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001B372706B00, 16 bytes long.
 Data: < ppr            > 18 70 70 72 B3 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001B372706560, 16 bytes long.
 Data: < opr            > F0 6F 70 72 B3 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001B372706C90, 16 bytes long.
 Data: < opr            > C8 6F 70 72 B3 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001B3727061A0, 16 bytes long.
 Data: < opr            > A0 6F 70 72 B3 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001B372706C40, 16 bytes long.
 Data: < Tpr            > B0 54 70 72 B3 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001B3727054B0, 40 bytes long.
 Data: <@lpr    @ nr    > 40 6C 70 72 B3 01 00 00 40 F0 6E 72 B3 01 00 00 
{264} normal block at 0x000001B372706A60, 16 bytes long.
 Data: < opr            > 80 6F 70 72 B3 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001B372706CE0, 16 bytes long.
 Data: <Xopr            > 58 6F 70 72 B3 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001B3726FDEA0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x000001B372706650, 16 bytes long.
 Data: <0opr            > 30 6F 70 72 B3 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001B372706F30, 992 bytes long.
 Data: <Pfpr      or    > 50 66 70 72 B3 01 00 00 A0 DE 6F 72 B3 01 00 00 
{96} normal block at 0x000001B3726FDFC0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x000001B3727008F0, 16 bytes long.
 Data: <  nr            > D0 EF 6E 72 B3 01 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x000001B3726EEFD0, 40 bytes long.
 Data: <  pr      or    > F0 08 70 72 B3 01 00 00 C0 DF 6F 72 B3 01 00 00 
{73} normal block at 0x000001B3726FFC70, 16 bytes long.
 Data: <                > 80 EA D7 E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001B372700800, 16 bytes long.
 Data: <@               > 40 E9 D7 E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001B372700710, 16 bytes long.
 Data: < W              > F8 57 D4 E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001B3726FFE50, 16 bytes long.
 Data: < W              > D8 57 D4 E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001B372700030, 16 bytes long.
 Data: <P               > 50 04 D4 E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001B372700990, 16 bytes long.
 Data: <0               > 30 04 D4 E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001B3726FFFE0, 16 bytes long.
 Data: <                > E0 02 D4 E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001B372700210, 16 bytes long.
 Data: <                > 10 04 D4 E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001B3727008A0, 16 bytes long.
 Data: <p               > 70 04 D4 E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001B3727007B0, 16 bytes long.
 Data: <                > 18 C0 D2 E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>