Task 38698592

Name test_259-GPUGRID_TEST_ATM_40STEP_20261023-31-40-RND0641_0
Workunit 31639103
Created 2 Nov 2026, 19:09:42 UTC
Sent 2 Nov 2026, 19:09:45 UTC
Report deadline 7 Nov 2026, 19:09:45 UTC
Received 3 Nov 2026, 22:15:02 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 550238
Run time 42 min 10 sec
CPU time 37 min 29 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 12,956.20 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 688.69 MB
Peak swap size 3.08 GB
Peak disk usage 4.18 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
22:04:43 (23744): wrapper (7.9.26016): starting
22:04:43 (23744): 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
22:04:45 (23744): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:04:45 (23744): 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) : {3835117} normal block at 0x0000012729F9DFA0, 8 bytes long.
 Data: <   )'   > 00 00 F7 29 27 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833958} normal block at 0x000001272BC645F0, 1080 bytes long.
 Data: <H       h       > 48 02 00 00 CD CD CD CD 68 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000012729F9F230, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
17:22:25 (13572): wrapper (7.9.26016): starting
17:22:25 (13572): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file D:\ProgramData\BOINC\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1463} normal block at 0x0000019C53DE7F30, 8 bytes long.
 Data: <   S    > 00 00 D4 53 9C 01 00 00 
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x0000019C53DE9310, 1080 bytes long.
 Data: < 5      \       > 1C 35 00 00 CD CD CD CD 5C 01 00 00 00 00 00 00 
Object dump complete.
18:13:26 (10780): wrapper (7.9.26016): starting
18:13:26 (10780): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file D:\ProgramData\BOINC\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1463} normal block at 0x0000023C9D9D6F90, 8 bytes long.
 Data: <    <   > 00 00 D2 9D 3C 02 00 00 
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x0000023C9D9D7B50, 1080 bytes long.
 Data: < %      ,       > C8 25 00 00 CD CD CD CD 2C 01 00 00 00 00 00 00 
Object dump complete.
19:28:38 (24220): wrapper (7.9.26016): starting
19:28:38 (24220): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file D:\ProgramData\BOINC\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1463} normal block at 0x0000011074F17EA0, 8 bytes long.
 Data: <   t    > 00 00 EE 74 10 01 00 00 
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x0000011074F18AB0, 1080 bytes long.
 Data: <D       H       > 44 0A 00 00 CD CD CD CD 48 01 00 00 00 00 00 00 
Object dump complete.
21:18:40 (19740): wrapper (7.9.26016): starting
21:18:40 (19740): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file D:\ProgramData\BOINC\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1463} normal block at 0x000001C7294975D0, 8 bytes long.
 Data: <  F)    > 00 00 46 29 C7 01 00 00 
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x000001C729497B50, 1080 bytes long.
 Data: < [      X       > C0 5B 00 00 CD CD CD CD 58 01 00 00 00 00 00 00 
Object dump complete.
22:07:34 (12524): wrapper (7.9.26016): starting
22:07:34 (12524): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file D:\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
22:14:29 (12524): C:/Windows/system32/cmd.exe exited; CPU time 375.703125
22:14:29 (12524): 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: 6598540 bytes.
Dumping objects ->
{1551} normal block at 0x0000018013655E70, 48 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 0x0000018013655C40, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{1529} normal block at 0x0000018013656180, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1518} normal block at 0x0000018013656260, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{1507} normal block at 0x0000018013655EE0, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{1476} normal block at 0x0000018013649F70, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {1463} normal block at 0x0000018013656990, 8 bytes long.
 Data: <        > 00 00 B4 13 80 01 00 00 
{305} normal block at 0x0000018013657480, 8 bytes long.
 Data: <0|e     > 30 7C 65 13 80 01 00 00 
{296} normal block at 0x0000018013647240, 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 0x0000018013657020, 16 bytes long.
 Data: <8{e             > 38 7B 65 13 80 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000018013656C10, 16 bytes long.
 Data: < {e             > 10 7B 65 13 80 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000018013651140, 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 0x0000018013656B20, 16 bytes long.
 Data: < ze             > E8 7A 65 13 80 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000018013657070, 16 bytes long.
 Data: < ze             > C0 7A 65 13 80 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000018013656D00, 16 bytes long.
 Data: < ze             > 98 7A 65 13 80 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000018013657660, 16 bytes long.
 Data: <pze             > 70 7A 65 13 80 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000018013655D90, 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 0x0000018013657750, 16 bytes long.
 Data: <  c             > F8 FD 63 13 80 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000018013651320, 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 0x0000018013657520, 16 bytes long.
 Data: <  c             > D0 FD 63 13 80 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000018013657200, 16 bytes long.
 Data: <  c             > A8 FD 63 13 80 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000018013657390, 16 bytes long.
 Data: <  c             > 80 FD 63 13 80 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000180136568F0, 16 bytes long.
 Data: <X c             > 58 FD 63 13 80 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000180136574D0, 16 bytes long.
 Data: <0 c             > 30 FD 63 13 80 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000018013657700, 16 bytes long.
 Data: <  c             > 08 FD 63 13 80 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000018013650E40, 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 0x0000018013656AD0, 16 bytes long.
 Data: <  c             > E0 FC 63 13 80 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001801363FCE0, 320 bytes long.
 Data: < je     @ e     > D0 6A 65 13 80 01 00 00 40 0E 65 13 80 01 00 00 
{275} normal block at 0x0000018013657250, 16 bytes long.
 Data: <Pze             > 50 7A 65 13 80 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000018013657430, 16 bytes long.
 Data: <(ze             > 28 7A 65 13 80 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000018013651200, 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 0x0000018013656DA0, 16 bytes long.
 Data: < ze             > 00 7A 65 13 80 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000018013650CC0, 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 0x0000018013656A30, 16 bytes long.
 Data: <Hye             > 48 79 65 13 80 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000018013657340, 16 bytes long.
 Data: < ye             > 20 79 65 13 80 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000018013657610, 16 bytes long.
 Data: < xe             > F8 78 65 13 80 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000018013656BC0, 16 bytes long.
 Data: < xe             > D0 78 65 13 80 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000180136575C0, 16 bytes long.
 Data: < xe             > A8 78 65 13 80 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000018013656B70, 16 bytes long.
 Data: < xe             > 80 78 65 13 80 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000180136576B0, 16 bytes long.
 Data: <0`e             > 30 60 65 13 80 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000018013656030, 40 bytes long.
 Data: < ve     p d     > B0 76 65 13 80 01 00 00 70 9F 64 13 80 01 00 00 
{261} normal block at 0x00000180136570C0, 16 bytes long.
 Data: <`xe             > 60 78 65 13 80 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000018013656FD0, 16 bytes long.
 Data: <8xe             > 38 78 65 13 80 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000018013651260, 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 0x00000180136573E0, 16 bytes long.
 Data: < xe             > 10 78 65 13 80 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000018013657810, 992 bytes long.
 Data: < se     ` e     > E0 73 65 13 80 01 00 00 60 12 65 13 80 01 00 00 
{93} normal block at 0x0000018013650EA0, 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 0x000001801364E8F0, 16 bytes long.
 Data: < _e             > C0 5F 65 13 80 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000018013655FC0, 40 bytes long.
 Data: <  d       e     > F0 E8 64 13 80 01 00 00 A0 0E 65 13 80 01 00 00 
{70} normal block at 0x000001801364E440, 16 bytes long.
 Data: <  U             > 80 EA 55 19 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001801364E530, 16 bytes long.
 Data: <@ U             > 40 E9 55 19 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001801364E6C0, 16 bytes long.
 Data: < WR             > F8 57 52 19 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001801364E490, 16 bytes long.
 Data: < WR             > D8 57 52 19 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001801364EC10, 16 bytes long.
 Data: <P R             > 50 04 52 19 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001801364EFD0, 16 bytes long.
 Data: <0 R             > 30 04 52 19 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001801364EAD0, 16 bytes long.
 Data: <  R             > E0 02 52 19 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001801364E120, 16 bytes long.
 Data: <  R             > 10 04 52 19 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001801364EDF0, 16 bytes long.
 Data: <p R             > 70 04 52 19 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001801364EEE0, 16 bytes long.
 Data: <  P             > 18 C0 50 19 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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