Task 38680604

Name test_863-GPUGRID_TEST_ATM_40STEP_20261023-31-40-RND9145_0
Workunit 31622318
Created 27 Oct 2026, 0:35:42 UTC
Sent 27 Oct 2026, 0:35:49 UTC
Report deadline 1 Nov 2026, 0:35:49 UTC
Received 27 Oct 2026, 4:51:25 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 646373
Run time 33 min 41 sec
CPU time 29 min 50 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 16,200.74 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 703.42 MB
Peak swap size 6.88 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
20:43:02 (13168): wrapper (7.9.26016): starting
20:43:02 (13168): 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
20:43:03 (13168): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:43:03 (13168): 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) : {3835426} normal block at 0x000002684E1AEEF0, 8 bytes long.
 Data: <   Nh   > 00 00 18 4E 68 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833958} normal block at 0x000002684FF64620, 1080 bytes long.
 Data: < J      0       > 9C 4A 00 00 CD CD CD CD 30 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000002684E1B04C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
00:14:38 (7536): wrapper (7.9.26016): starting
00:14:38 (7536): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1772} normal block at 0x000002093BF15790, 8 bytes long.
 Data: <  J<    > 00 00 4A 3C 09 02 00 00 
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x000002093BF16580, 1080 bytes long.
 Data: <T       H       > 54 0B 00 00 CD CD CD CD 48 01 00 00 00 00 00 00 
Object dump complete.
00:24:58 (19276): wrapper (7.9.26016): starting
00:24:58 (19276): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1772} normal block at 0x00000180DF1D5B00, 8 bytes long.
 Data: <  h     > 00 00 68 DF 80 01 00 00 
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x00000180DF1D6580, 1080 bytes long.
 Data: <        H       > B0 09 00 00 CD CD CD CD 48 01 00 00 00 00 00 00 
Object dump complete.
00:35:09 (18836): wrapper (7.9.26016): starting
00:35:09 (18836): 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
00:50:53 (18836): C:/Windows/system32/cmd.exe exited; CPU time 857.140625
00:50:53 (18836): 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: 14461330 bytes.
Dumping objects ->
{1860} normal block at 0x00000113093045A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1849} normal block at 0x0000011309304990, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1838} normal block at 0x0000011309304680, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1827} normal block at 0x0000011309304A00, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1816} normal block at 0x0000011309304610, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1785} normal block at 0x00000113092EEF10, 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) : {1772} normal block at 0x0000011309305830, 8 bytes long.
 Data: <  +     > 00 00 2B 09 13 01 00 00 
{305} normal block at 0x0000011309305880, 8 bytes long.
 Data: < e0     > 80 65 30 09 13 01 00 00 
{296} normal block at 0x00000113092F68F0, 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 0x00000113093053D0, 16 bytes long.
 Data: < d0             > 88 64 30 09 13 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000113093056A0, 16 bytes long.
 Data: <`d0             > 60 64 30 09 13 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000113092FFC90, 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 0x0000011309305D30, 16 bytes long.
 Data: <8d0             > 38 64 30 09 13 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000011309305600, 16 bytes long.
 Data: < d0             > 10 64 30 09 13 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000011309305B50, 16 bytes long.
 Data: < c0             > E8 63 30 09 13 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000011309305420, 16 bytes long.
 Data: < c0             > C0 63 30 09 13 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000011309304530, 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 0x0000011309305FB0, 16 bytes long.
 Data: <  /             > F8 8D 2F 09 13 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000113092FF9F0, 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 0x0000011309305C90, 16 bytes long.
 Data: <  /             > D0 8D 2F 09 13 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000113093055B0, 16 bytes long.
 Data: <  /             > A8 8D 2F 09 13 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000011309305790, 16 bytes long.
 Data: <  /             > 80 8D 2F 09 13 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000011309305C40, 16 bytes long.
 Data: <X /             > 58 8D 2F 09 13 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000113093051F0, 16 bytes long.
 Data: <0 /             > 30 8D 2F 09 13 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000011309305F10, 16 bytes long.
 Data: <  /             > 08 8D 2F 09 13 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000113092FF5D0, 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 0x0000011309305560, 16 bytes long.
 Data: <  /             > E0 8C 2F 09 13 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000113092F8CE0, 320 bytes long.
 Data: <`U0       /     > 60 55 30 09 13 01 00 00 D0 F5 2F 09 13 01 00 00 
{275} normal block at 0x00000113093058D0, 16 bytes long.
 Data: < c0             > A0 63 30 09 13 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000113093057E0, 16 bytes long.
 Data: <xc0             > 78 63 30 09 13 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000113092FFF90, 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 0x00000113093060A0, 16 bytes long.
 Data: <Pc0             > 50 63 30 09 13 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000011309300350, 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 0x0000011309305650, 16 bytes long.
 Data: < b0             > 98 62 30 09 13 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000011309305AB0, 16 bytes long.
 Data: <pb0             > 70 62 30 09 13 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000011309305A60, 16 bytes long.
 Data: <Hb0             > 48 62 30 09 13 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000113093054C0, 16 bytes long.
 Data: < b0             > 20 62 30 09 13 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000011309305BF0, 16 bytes long.
 Data: < a0             > F8 61 30 09 13 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000011309305EC0, 16 bytes long.
 Data: < a0             > D0 61 30 09 13 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000113093051A0, 16 bytes long.
 Data: <`G0             > 60 47 30 09 13 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000011309304760, 40 bytes long.
 Data: < Q0       .     > A0 51 30 09 13 01 00 00 10 EF 2E 09 13 01 00 00 
{261} normal block at 0x0000011309305E70, 16 bytes long.
 Data: < a0             > B0 61 30 09 13 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000011309305470, 16 bytes long.
 Data: < a0             > 88 61 30 09 13 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000113092FF690, 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 0x0000011309305CE0, 16 bytes long.
 Data: <`a0             > 60 61 30 09 13 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000011309306160, 992 bytes long.
 Data: < \0       /     > E0 5C 30 09 13 01 00 00 90 F6 2F 09 13 01 00 00 
{93} normal block at 0x00000113092FFFF0, 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 0x00000113092FEFE0, 16 bytes long.
 Data: <  .             > A0 EE 2E 09 13 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x00000113092EEEA0, 40 bytes long.
 Data: <  /       /     > E0 EF 2F 09 13 01 00 00 F0 FF 2F 09 13 01 00 00 
{70} normal block at 0x00000113092FE6D0, 16 bytes long.
 Data: <  <             > 80 EA 3C F7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000113092FE8B0, 16 bytes long.
 Data: <@ <             > 40 E9 3C F7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000113092FE900, 16 bytes long.
 Data: < W9             > F8 57 39 F7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000113092FF030, 16 bytes long.
 Data: < W9             > D8 57 39 F7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000113092FE860, 16 bytes long.
 Data: <P 9             > 50 04 39 F7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000113092FE950, 16 bytes long.
 Data: <0 9             > 30 04 39 F7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000113092FF120, 16 bytes long.
 Data: <  9             > E0 02 39 F7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000113092FEBD0, 16 bytes long.
 Data: <  9             > 10 04 39 F7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000113092FE7C0, 16 bytes long.
 Data: <p 9             > 70 04 39 F7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000113092FF0D0, 16 bytes long.
 Data: <  7             > 18 C0 37 F7 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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