Task 38680974

Name	test_636-GPUGRID_TEST_ATM_40STEP_20261023-31-40-RND3366_0
Workunit	31622667
Created	27 Oct 2026, 2:11:19 UTC
Sent	27 Oct 2026, 2:11:23 UTC
Report deadline	1 Nov 2026, 2:11:23 UTC
Received	27 Oct 2026, 4:22:21 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	562435
Run time	1 hours 49 min 58 sec
CPU time	1 hours 41 min 26 sec
Validate state	Valid
Credit	60,000.00
Device peak FLOPS	5,156.89 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	664.71 MB
Peak swap size	2.19 GB
Peak disk usage	3.93 GB
Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
20:30:36 (1752): wrapper (7.9.26016): starting
20:30:36 (1752): 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
20:30:42 (1752): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:30:42 (1752): 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\2\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\2\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) : {3835162} normal block at 0x00000202BC856950, 8 bytes long.
 Data: <  ~     > 00 00 7E BC 02 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833944} normal block at 0x00000202BE2AE990, 1080 bytes long.
 Data: <                > C4 16 00 00 CD CD CD CD 90 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x00000202BC860000, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
21:35:50 (8656): wrapper (7.9.26016): starting
21:35:50 (8656): 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\2\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
22:21:43 (8656): C:/Windows/system32/cmd.exe exited; CPU time 2621.937500
22:21:43 (8656): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 29442704 bytes.
Dumping objects ->
{1604} normal block at 0x000001C1C3D0C500, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1593} normal block at 0x000001C1C3D0C570, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1582} normal block at 0x000001C1C3D0C180, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1571} normal block at 0x000001C1C3D0C420, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1560} normal block at 0x000001C1C3D0C3B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1529} normal block at 0x000001C1C3CF6700, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1518} normal block at 0x000001C1C3D133F0, 235 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) : {1515} normal block at 0x000001C1C3D129C0, 8 bytes long.
 Data: <  m     > 00 00 6D C5 C1 01 00 00 
{908} normal block at 0x000001C1C3D132C0, 235 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 0x000001C1C3D12330, 8 bytes long.
 Data: <@D      > 40 44 D1 C3 C1 01 00 00 
{289} normal block at 0x000001C1C3CFD640, 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 0x000001C1C3D11E80, 16 bytes long.
 Data: <HC              > 48 43 D1 C3 C1 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001C1C3D12510, 16 bytes long.
 Data: < C              > 20 43 D1 C3 C1 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001C1C3D0D290, 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 0x000001C1C3D11E30, 16 bytes long.
 Data: < B              > F8 42 D1 C3 C1 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001C1C3D11DE0, 16 bytes long.
 Data: < B              > D0 42 D1 C3 C1 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001C1C3D120B0, 16 bytes long.
 Data: < B              > A8 42 D1 C3 C1 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001C1C3D11C50, 16 bytes long.
 Data: < B              > 80 42 D1 C3 C1 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001C1C3D0BF50, 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 0x000001C1C3D126F0, 16 bytes long.
 Data: <X[              > 58 5B CF C3 C1 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001C1C3D0DA70, 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 0x000001C1C3D121A0, 16 bytes long.
 Data: <0[              > 30 5B CF C3 C1 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001C1C3D12600, 16 bytes long.
 Data: < [              > 08 5B CF C3 C1 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001C1C3D126A0, 16 bytes long.
 Data: < Z              > E0 5A CF C3 C1 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001C1C3D11D90, 16 bytes long.
 Data: < Z              > B8 5A CF C3 C1 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001C1C3D12B50, 16 bytes long.
 Data: < Z              > 90 5A CF C3 C1 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001C1C3D12880, 16 bytes long.
 Data: <hZ              > 68 5A CF C3 C1 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001C1C3D0DCB0, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{270} normal block at 0x000001C1C3D12B00, 16 bytes long.
 Data: <@Z              > 40 5A CF C3 C1 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001C1C3CF5A40, 320 bytes long.
 Data: < +              > 00 2B D1 C3 C1 01 00 00 B0 DC D0 C3 C1 01 00 00 
{268} normal block at 0x000001C1C3D12AB0, 16 bytes long.
 Data: <`B              > 60 42 D1 C3 C1 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001C1C3D12740, 16 bytes long.
 Data: <8B              > 38 42 D1 C3 C1 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001C1C3D0DA10, 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 0x000001C1C3D125B0, 16 bytes long.
 Data: < B              > 10 42 D1 C3 C1 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001C1C3D0D6B0, 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 0x000001C1C3D12420, 16 bytes long.
 Data: <XA              > 58 41 D1 C3 C1 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001C1C3D12060, 16 bytes long.
 Data: <0A              > 30 41 D1 C3 C1 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001C1C3D11FC0, 16 bytes long.
 Data: < A              > 08 41 D1 C3 C1 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001C1C3D11D40, 16 bytes long.
 Data: < @              > E0 40 D1 C3 C1 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001C1C3D12BA0, 16 bytes long.
 Data: < @              > B8 40 D1 C3 C1 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001C1C3D12A10, 16 bytes long.
 Data: < @              > 90 40 D1 C3 C1 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001C1C3D12970, 16 bytes long.
 Data: <                > 10 C1 D0 C3 C1 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001C1C3D0C110, 40 bytes long.
 Data: <p)       g      > 70 29 D1 C3 C1 01 00 00 00 67 CF C3 C1 01 00 00 
{254} normal block at 0x000001C1C3D11CF0, 16 bytes long.
 Data: <p@              > 70 40 D1 C3 C1 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001C1C3D123D0, 16 bytes long.
 Data: <H@              > 48 40 D1 C3 C1 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001C1C3D0E010, 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 0x000001C1C3D12010, 16 bytes long.
 Data: < @              > 20 40 D1 C3 C1 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000001C1C3D14020, 992 bytes long.
 Data: <                > 10 20 D1 C3 C1 01 00 00 10 E0 D0 C3 C1 01 00 00 
{86} normal block at 0x000001C1C3D0DFB0, 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 0x000001C1C3D07B90, 16 bytes long.
 Data: <                > D0 C2 D0 C3 C1 01 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000001C1C3D0C2D0, 40 bytes long.
 Data: < {              > 90 7B D0 C3 C1 01 00 00 B0 DF D0 C3 C1 01 00 00 
{63} normal block at 0x000001C1C3D075F0, 16 bytes long.
 Data: <   ^            > 80 EA C9 5E F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001C1C3D07280, 16 bytes long.
 Data: <@  ^            > 40 E9 C9 5E F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001C1C3D07640, 16 bytes long.
 Data: < W ^            > F8 57 C6 5E F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001C1C3D073C0, 16 bytes long.
 Data: < W ^            > D8 57 C6 5E F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001C1C3D07D20, 16 bytes long.
 Data: <P  ^            > 50 04 C6 5E F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001C1C3D07DC0, 16 bytes long.
 Data: <0  ^            > 30 04 C6 5E F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001C1C3D075A0, 16 bytes long.
 Data: <   ^            > E0 02 C6 5E F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001C1C3D07BE0, 16 bytes long.
 Data: <   ^            > 10 04 C6 5E F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001C1C3D07230, 16 bytes long.
 Data: <p  ^            > 70 04 C6 5E F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001C1C3D07460, 16 bytes long.
 Data: <   ^            > 18 C0 C4 5E F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>