Task 38673184

Name	test_982-GPUGRID_TEST_ATM_40STEP_20261023-19-40-RND6536_0
Workunit	31615281
Created	26 Oct 2026, 1:44:55 UTC
Sent	26 Oct 2026, 1:45:02 UTC
Report deadline	31 Oct 2026, 1:45:02 UTC
Received	26 Oct 2026, 3:18:54 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	539539
Run time	1 hours 3 min 14 sec
CPU time	1 hours 1 min 14 sec
Validate state	Valid
Credit	60,000.00
Device peak FLOPS	4,056.34 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	676.94 MB
Peak swap size	5.22 GB
Peak disk usage	3.03 GB
Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
02:50:16 (2972): wrapper (7.9.26016): starting
02:50:16 (2972): 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
02:50:17 (2972): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:50:17 (2972): 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) : {3835183} normal block at 0x0000023D593F96E0, 8 bytes long.
 Data: <  9Y=   > 00 00 39 59 3D 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833944} normal block at 0x0000023D59456970, 1080 bytes long.
 Data: < 6              > 98 36 00 00 CD CD CD CD 0C 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x0000023D594020B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
04:13:36 (13520): wrapper (7.9.26016): starting
04:13:36 (13520): 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
04:18:37 (13520): C:/Windows/system32/cmd.exe exited; CPU time 279.531250
04:18:37 (13520): 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: 4573759 bytes.
Dumping objects ->
{1625} normal block at 0x000001D299FE1C50, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1614} normal block at 0x000001D299FE1DA0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1603} normal block at 0x000001D299FE1A90, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1592} normal block at 0x000001D299FE1A20, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1581} normal block at 0x000001D299FE1940, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1550} normal block at 0x000001D299FDD280, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1539} normal block at 0x000001D299FDD1E0, 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) : {1536} normal block at 0x000001D299FE2E80, 8 bytes long.
 Data: <        > 00 00 FA 99 D2 01 00 00 
{908} normal block at 0x000001D299FCB1A0, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{298} normal block at 0x000001D299FE2D90, 8 bytes long.
 Data: <P8      > 50 38 FE 99 D2 01 00 00 
{289} normal block at 0x000001D299FC5F00, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x000001D299FE2D40, 16 bytes long.
 Data: <X7              > 58 37 FE 99 D2 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001D299FE2F70, 16 bytes long.
 Data: <07              > 30 37 FE 99 D2 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001D299FDDE20, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x000001D299FE29D0, 16 bytes long.
 Data: < 7              > 08 37 FE 99 D2 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001D299FE2980, 16 bytes long.
 Data: < 6              > E0 36 FE 99 D2 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001D299FE2CF0, 16 bytes long.
 Data: < 6              > B8 36 FE 99 D2 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D299FE2CA0, 16 bytes long.
 Data: < 6              > 90 36 FE 99 D2 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D299FE1BE0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x000001D299FE2660, 16 bytes long.
 Data: < ^              > 98 5E FC 99 D2 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D299FDD4C0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x000001D299FE2070, 16 bytes long.
 Data: <p^              > 70 5E FC 99 D2 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001D299FE20C0, 16 bytes long.
 Data: <H^              > 48 5E FC 99 D2 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001D299FE2610, 16 bytes long.
 Data: < ^              > 20 5E FC 99 D2 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001D299FE2340, 16 bytes long.
 Data: < ]              > F8 5D FC 99 D2 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D299FE2C50, 16 bytes long.
 Data: < ]              > D0 5D FC 99 D2 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001D299FE2930, 16 bytes long.
 Data: < ]              > A8 5D FC 99 D2 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001D299FDD6A0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x000001D299FE2890, 16 bytes long.
 Data: < ]              > 80 5D FC 99 D2 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001D299FC5D80, 320 bytes long.
 Data: < (              > 90 28 FE 99 D2 01 00 00 A0 D6 FD 99 D2 01 00 00 
{268} normal block at 0x000001D299FE2C00, 16 bytes long.
 Data: <p6              > 70 36 FE 99 D2 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D299FE2AC0, 16 bytes long.
 Data: <H6              > 48 36 FE 99 D2 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D299FDE300, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x000001D299FE2840, 16 bytes long.
 Data: < 6              > 20 36 FE 99 D2 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D299FDDD00, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x000001D299FE2E30, 16 bytes long.
 Data: <h5              > 68 35 FE 99 D2 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001D299FE2BB0, 16 bytes long.
 Data: <@5              > 40 35 FE 99 D2 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001D299FE22A0, 16 bytes long.
 Data: < 5              > 18 35 FE 99 D2 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001D299FE22F0, 16 bytes long.
 Data: < 4              > F0 34 FE 99 D2 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001D299FE2B60, 16 bytes long.
 Data: < 4              > C8 34 FE 99 D2 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001D299FE2570, 16 bytes long.
 Data: < 4              > A0 34 FE 99 D2 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001D299FE25C0, 16 bytes long.
 Data: <                > B0 19 FE 99 D2 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001D299FE19B0, 40 bytes long.
 Data: < %              > C0 25 FE 99 D2 01 00 00 80 D2 FD 99 D2 01 00 00 
{254} normal block at 0x000001D299FE2520, 16 bytes long.
 Data: < 4              > 80 34 FE 99 D2 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001D299FE2A70, 16 bytes long.
 Data: <X4              > 58 34 FE 99 D2 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001D299FDE2A0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x000001D299FE2DE0, 16 bytes long.
 Data: <04              > 30 34 FE 99 D2 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000001D299FE3430, 992 bytes long.
 Data: < -              > E0 2D FE 99 D2 01 00 00 A0 E2 FD 99 D2 01 00 00 
{86} normal block at 0x000001D299FDD520, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x000001D299FD8300, 16 bytes long.
 Data: <                > 10 1E FE 99 D2 01 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000001D299FE1E10, 40 bytes long.
 Data: <                > 00 83 FD 99 D2 01 00 00 20 D5 FD 99 D2 01 00 00 
{63} normal block at 0x000001D299FD82B0, 16 bytes long.
 Data: <  %             > 80 EA 25 E3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001D299FD7DB0, 16 bytes long.
 Data: <@ %             > 40 E9 25 E3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001D299FD79A0, 16 bytes long.
 Data: < W"             > F8 57 22 E3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001D299FD81C0, 16 bytes long.
 Data: < W"             > D8 57 22 E3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001D299FD8260, 16 bytes long.
 Data: <P "             > 50 04 22 E3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001D299FD7950, 16 bytes long.
 Data: <0 "             > 30 04 22 E3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001D299FD7CC0, 16 bytes long.
 Data: <  "             > E0 02 22 E3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001D299FD8170, 16 bytes long.
 Data: <  "             > 10 04 22 E3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001D299FD8210, 16 bytes long.
 Data: <p "             > 70 04 22 E3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001D299FD8080, 16 bytes long.
 Data: <                > 18 C0 20 E3 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>