Task 38661482

Name test_1208-GPUGRID_TEST_ATM_2STEP_20261024-1-2-RND2149_0
Workunit 31604897
Created 24 Oct 2026, 15:50:04 UTC
Sent 24 Oct 2026, 16:00:16 UTC
Report deadline 29 Oct 2026, 16:00:16 UTC
Received 24 Oct 2026, 21:16:03 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 645443
Run time 48 min 6 sec
CPU time 38 min 48 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 19,172.90 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 696.36 MB
Peak swap size 3.89 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
17:07:22 (35308): wrapper (7.9.26016): starting
17:07:22 (35308): 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
17:07:28 (35308): Library/usr/bin/tar.exe exited; CPU time 0.031250
17:07:28 (35308): 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.
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
17:52:55 (35308): C:/Windows/system32/cmd.exe exited; CPU time 2328.265625
17:52:55 (35308): 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: 74965687 bytes.
Dumping objects ->
{3835267} normal block at 0x0000017DD2DFED80, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835256} normal block at 0x0000017DD2DFED10, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835245} normal block at 0x0000017DD2DFEED0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835234} normal block at 0x0000017DD2DFE8B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835223} normal block at 0x0000017DD2DFE760, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835192} normal block at 0x0000017DD4B10950, 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) : {3835179} normal block at 0x0000017DD4AC4680, 8 bytes long.
 Data: <  "&#211;}   > 00 00 22 D3 7D 01 00 00 
{3833969} normal block at 0x0000017DD4AC4F90, 8 bytes long.
 Data: <&#240;&#232;&#227;&#210;}   > F0 E8 E3 D2 7D 01 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x0000017DD2DCCCF0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000017DD2DC6C70, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{300} normal block at 0x0000017DD2DD9010, 16 bytes long.
 Data: <(&#197;&#221;&#210;}           > 28 C5 DD D2 7D 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000017DD2DD8F20, 16 bytes long.
 Data: < &#197;&#221;&#210;}           > 00 C5 DD D2 7D 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000017DD2DD5290, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{297} normal block at 0x0000017DD2DD9510, 16 bytes long.
 Data: <&#216;&#196;&#221;&#210;}           > D8 C4 DD D2 7D 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000017DD2DD8E80, 16 bytes long.
 Data: <&#176;&#196;&#221;&#210;}           > B0 C4 DD D2 7D 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000017DD2DD9C90, 16 bytes long.
 Data: < &#196;&#221;&#210;}           > 88 C4 DD D2 7D 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000017DD2DD9C40, 16 bytes long.
 Data: <`&#196;&#221;&#210;}           > 60 C4 DD D2 7D 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000017DD2DD7180, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{292} normal block at 0x0000017DD2DD9A60, 16 bytes long.
 Data: <8&#191;&#221;&#210;}           > 38 BF DD D2 7D 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000017DD2DD50B0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{290} normal block at 0x0000017DD2DD91F0, 16 bytes long.
 Data: < &#191;&#221;&#210;}           > 10 BF DD D2 7D 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000017DD2DD9380, 16 bytes long.
 Data: <&#232;&#190;&#221;&#210;}           > E8 BE DD D2 7D 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000017DD2DD96A0, 16 bytes long.
 Data: <&#192;&#190;&#221;&#210;}           > C0 BE DD D2 7D 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000017DD2DD9330, 16 bytes long.
 Data: < &#190;&#221;&#210;}           > 98 BE DD D2 7D 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000017DD2DD9790, 16 bytes long.
 Data: <p&#190;&#221;&#210;}           > 70 BE DD D2 7D 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000017DD2DD9CE0, 16 bytes long.
 Data: <H&#190;&#221;&#210;}           > 48 BE DD D2 7D 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000017DD2DD5050, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{282} normal block at 0x0000017DD2DD8ED0, 16 bytes long.
 Data: < &#190;&#221;&#210;}           > 20 BE DD D2 7D 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000017DD2DDBE20, 320 bytes long.
 Data: <&#208;&#142;&#221;&#210;}   PP&#221;&#210;}   > D0 8E DD D2 7D 01 00 00 50 50 DD D2 7D 01 00 00 
{280} normal block at 0x0000017DD2DD9BF0, 16 bytes long.
 Data: <@&#196;&#221;&#210;}           > 40 C4 DD D2 7D 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000017DD2DD8E30, 16 bytes long.
 Data: < &#196;&#221;&#210;}           > 18 C4 DD D2 7D 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000017DD2DD5650, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{277} normal block at 0x0000017DD2DD9600, 16 bytes long.
 Data: <&#240;&#195;&#221;&#210;}           > F0 C3 DD D2 7D 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000017DD2DD4FF0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{275} normal block at 0x0000017DD2DD95B0, 16 bytes long.
 Data: <8&#195;&#221;&#210;}           > 38 C3 DD D2 7D 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000017DD2DD9B50, 16 bytes long.
 Data: < &#195;&#221;&#210;}           > 10 C3 DD D2 7D 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000017DD2DD91A0, 16 bytes long.
 Data: <&#232;&#194;&#221;&#210;}           > E8 C2 DD D2 7D 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000017DD2DD9150, 16 bytes long.
 Data: <&#192;&#194;&#221;&#210;}           > C0 C2 DD D2 7D 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000017DD2DD90B0, 16 bytes long.
 Data: < &#194;&#221;&#210;}           > 98 C2 DD D2 7D 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000017DD2DD9B00, 16 bytes long.
 Data: <p&#194;&#221;&#210;}           > 70 C2 DD D2 7D 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000017DD2DD9A10, 16 bytes long.
 Data: <&#224;n&#221;&#210;}           > E0 6E DD D2 7D 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000017DD2DD6EE0, 40 bytes long.
 Data: < &#154;&#221;&#210;}   P	&#177;&#212;}   > 10 9A DD D2 7D 01 00 00 50 09 B1 D4 7D 01 00 00 
{266} normal block at 0x0000017DD2DD92E0, 16 bytes long.
 Data: <P&#194;&#221;&#210;}           > 50 C2 DD D2 7D 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000017DD2DD99C0, 16 bytes long.
 Data: <(&#194;&#221;&#210;}           > 28 C2 DD D2 7D 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000017DD2DD4CF0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{263} normal block at 0x0000017DD2DD9560, 16 bytes long.
 Data: < &#194;&#221;&#210;}           > 00 C2 DD D2 7D 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000017DD2DDC200, 992 bytes long.
 Data: <`&#149;&#221;&#210;}   &#240;L&#221;&#210;}   > 60 95 DD D2 7D 01 00 00 F0 4C DD D2 7D 01 00 00 
{98} normal block at 0x0000017DD2DD57D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{97} normal block at 0x0000017DD2DD8DE0, 16 bytes long.
 Data: < n&#221;&#210;}           > 00 6E DD D2 7D 01 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x0000017DD2DD6E00, 40 bytes long.
 Data: <&#224; &#221;&#210;}   &#208;W&#221;&#210;}   > E0 8D DD D2 7D 01 00 00 D0 57 DD D2 7D 01 00 00 
{75} normal block at 0x0000017DD2DD96F0, 16 bytes long.
 Data: < &#234;&#181;&#138;&#246;           > 80 EA B5 8A F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x0000017DD2DCDA80, 16 bytes long.
 Data: <@&#233;&#181;&#138;&#246;           > 40 E9 B5 8A F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000017DD2DCDA30, 16 bytes long.
 Data: <&#248;W&#178;&#138;&#246;           > F8 57 B2 8A F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000017DD2DCD8F0, 16 bytes long.
 Data: <&#216;W&#178;&#138;&#246;           > D8 57 B2 8A F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000017DD2DCD800, 16 bytes long.
 Data: <P &#178;&#138;&#246;           > 50 04 B2 8A F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000017DD2DCDAD0, 16 bytes long.
 Data: <0 &#178;&#138;&#246;           > 30 04 B2 8A F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000017DD2DCE610, 16 bytes long.
 Data: <&#224; &#178;&#138;&#246;           > E0 02 B2 8A F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000017DD2DCE430, 16 bytes long.
 Data: <  &#178;&#138;&#246;           > 10 04 B2 8A F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000017DD2DCDF80, 16 bytes long.
 Data: <p &#178;&#138;&#246;           > 70 04 B2 8A F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000017DD2DCE5C0, 16 bytes long.
 Data: < &#192;&#176;&#138;&#246;           > 18 C0 B0 8A F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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