Task 38677720

Name	test_883-GPUGRID_TEST_ATM_40STEP_20261023-39-40-RND7111_0
Workunit	31619579
Created	26 Oct 2026, 15:12:04 UTC
Sent	26 Oct 2026, 15:12:06 UTC
Report deadline	31 Oct 2026, 15:12:06 UTC
Received	26 Oct 2026, 17:31:27 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	652152
Run time	1 hours 11 min 20 sec
CPU time	55 min 48 sec
Validate state	Valid
Credit	60,000.00
Device peak FLOPS	9,462.82 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	679.28 MB
Peak swap size	5.26 GB
Peak disk usage	3.70 GB
Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
11:15:08 (14036): wrapper (7.9.26016): starting
11:15:08 (14036): 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
11:15:11 (14036): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:15:11 (14036): 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\1\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\1\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) : {3835221} normal block at 0x000001FA22517E90, 8 bytes long.
 Data: <  L"    > 00 00 4C 22 FA 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833962} normal block at 0x000001FA23FAE930, 1080 bytes long.
 Data: < M              > 10 4D 00 00 CD CD CD CD F8 03 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001FA225219E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
13:00:32 (304): wrapper (7.9.26016): starting
13:00:32 (304): 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\1\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
13:30:59 (304): C:/Windows/system32/cmd.exe exited; CPU time 1497.000000
13:30:59 (304): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 30069212 bytes.
Dumping objects ->
{1654} normal block at 0x000001A1A5A7CD00, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1643} normal block at 0x000001A1A5A7CF30, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1632} normal block at 0x000001A1A5A7C830, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1621} normal block at 0x000001A1A5A7CEC0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1610} normal block at 0x000001A1A5A7C980, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1579} normal block at 0x000001A1A5A69D90, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1568} normal block at 0x000001A1A5A6C0B0, 102 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) : {1565} normal block at 0x000001A1A5A82FA0, 8 bytes long.
 Data: <        > 00 00 A5 A5 A1 01 00 00 
{927} normal block at 0x000001A1A5A7F040, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{307} normal block at 0x000001A1A5A83220, 8 bytes long.
 Data: < S      > 90 53 A8 A5 A1 01 00 00 
{298} normal block at 0x000001A1A5A66A40, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x000001A1A5A83EA0, 16 bytes long.
 Data: < R              > 98 52 A8 A5 A1 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001A1A5A83E00, 16 bytes long.
 Data: <pR              > 70 52 A8 A5 A1 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001A1A5A7D5E0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x000001A1A5A83180, 16 bytes long.
 Data: <HR              > 48 52 A8 A5 A1 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001A1A5A83C20, 16 bytes long.
 Data: < R              > 20 52 A8 A5 A1 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001A1A5A83BD0, 16 bytes long.
 Data: < Q              > F8 51 A8 A5 A1 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001A1A5A83770, 16 bytes long.
 Data: < Q              > D0 51 A8 A5 A1 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001A1A5A7CE50, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000001A1A5A83130, 16 bytes long.
 Data: < i              > D8 69 A6 A5 A1 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001A1A5A7DC40, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000001A1A5A83A90, 16 bytes long.
 Data: < i              > B0 69 A6 A5 A1 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001A1A5A83720, 16 bytes long.
 Data: < i              > 88 69 A6 A5 A1 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001A1A5A83EF0, 16 bytes long.
 Data: <`i              > 60 69 A6 A5 A1 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001A1A5A83950, 16 bytes long.
 Data: <8i              > 38 69 A6 A5 A1 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001A1A5A83540, 16 bytes long.
 Data: < i              > 10 69 A6 A5 A1 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001A1A5A83900, 16 bytes long.
 Data: < h              > E8 68 A6 A5 A1 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001A1A5A7D9A0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000001A1A5A834F0, 16 bytes long.
 Data: < h              > C0 68 A6 A5 A1 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001A1A5A668C0, 320 bytes long.
 Data: < 4              > F0 34 A8 A5 A1 01 00 00 A0 D9 A7 A5 A1 01 00 00 
{277} normal block at 0x000001A1A5A83860, 16 bytes long.
 Data: < Q              > B0 51 A8 A5 A1 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001A1A5A836D0, 16 bytes long.
 Data: < Q              > 88 51 A8 A5 A1 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001A1A5A7D520, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x000001A1A5A83040, 16 bytes long.
 Data: <`Q              > 60 51 A8 A5 A1 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001A1A5A7DE80, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x000001A1A5A83D60, 16 bytes long.
 Data: < P              > A8 50 A8 A5 A1 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001A1A5A83090, 16 bytes long.
 Data: < P              > 80 50 A8 A5 A1 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001A1A5A83B80, 16 bytes long.
 Data: <XP              > 58 50 A8 A5 A1 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001A1A5A83CC0, 16 bytes long.
 Data: <0P              > 30 50 A8 A5 A1 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001A1A5A838B0, 16 bytes long.
 Data: < P              > 08 50 A8 A5 A1 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001A1A5A83590, 16 bytes long.
 Data: < O              > E0 4F A8 A5 A1 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001A1A5A839F0, 16 bytes long.
 Data: <                > E0 CD A7 A5 A1 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001A1A5A7CDE0, 40 bytes long.
 Data: < 9              > F0 39 A8 A5 A1 01 00 00 90 9D A6 A5 A1 01 00 00 
{263} normal block at 0x000001A1A5A83310, 16 bytes long.
 Data: < O              > C0 4F A8 A5 A1 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001A1A5A83680, 16 bytes long.
 Data: < O              > 98 4F A8 A5 A1 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001A1A5A7D400, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000001A1A5A83810, 16 bytes long.
 Data: <pO              > 70 4F A8 A5 A1 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001A1A5A84F70, 992 bytes long.
 Data: < 8              > 10 38 A8 A5 A1 01 00 00 00 D4 A7 A5 A1 01 00 00 
{95} normal block at 0x000001A1A5A7DF40, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000001A1A5A77F00, 16 bytes long.
 Data: <@               > 40 CB A7 A5 A1 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001A1A5A7CB40, 40 bytes long.
 Data: <        @       > 00 7F A7 A5 A1 01 00 00 40 DF A7 A5 A1 01 00 00 
{72} normal block at 0x000001A1A5A78450, 16 bytes long.
 Data: <  M6            > 80 EA 4D 36 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001A1A5A77EB0, 16 bytes long.
 Data: <@ M6            > 40 E9 4D 36 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001A1A5A77E60, 16 bytes long.
 Data: < WJ6            > F8 57 4A 36 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001A1A5A788B0, 16 bytes long.
 Data: < WJ6            > D8 57 4A 36 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001A1A5A78540, 16 bytes long.
 Data: <P J6            > 50 04 4A 36 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001A1A5A78400, 16 bytes long.
 Data: <0 J6            > 30 04 4A 36 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001A1A5A78130, 16 bytes long.
 Data: <  J6            > E0 02 4A 36 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001A1A5A77E10, 16 bytes long.
 Data: <  J6            > 10 04 4A 36 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001A1A5A77AA0, 16 bytes long.
 Data: <p J6            > 70 04 4A 36 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001A1A5A780E0, 16 bytes long.
 Data: <  H6            > 18 C0 48 36 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>