Task 38666983

Name test_859-GPUGRID_TEST_ATM_40STEP_20261023-9-40-RND2317_0
Workunit 31609696
Created 25 Oct 2026, 5:45:34 UTC
Sent 25 Oct 2026, 5:45:37 UTC
Report deadline 30 Oct 2026, 5:45:37 UTC
Received 25 Oct 2026, 7:21:55 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 602451
Run time 1 hours 34 min 53 sec
CPU time 1 hours 30 min 51 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 2,200.06 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 685.21 MB
Peak swap size 5.20 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
06:46:37 (17268): wrapper (7.9.26016): starting
06:46:37 (17268): 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
06:46:38 (17268): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:46:38 (17268): 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.
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
08:21:38 (17268): C:/Windows/system32/cmd.exe exited; CPU time 5451.187500
08:21:38 (17268): 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: 89255419 bytes.
Dumping objects ->
{3835513} normal block at 0x000002E055804D10, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835502} normal block at 0x000002E055804CA0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835491} normal block at 0x000002E055804ED0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835480} normal block at 0x000002E055804A00, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835469} normal block at 0x000002E055804C30, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835438} normal block at 0x000002E0574197C0, 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) : {3835425} normal block at 0x000002E0557FEB40, 8 bytes long.
 Data: <  |U&#224;   > 00 00 7C 55 E0 02 00 00 
{3833967} normal block at 0x000002E0557FED70, 8 bytes long.
 Data: <@5GW&#224;   > 40 35 47 57 E0 02 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000002E0558008E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000002E0557F6070, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x000002E055806110, 16 bytes long.
 Data: <&#248;d U&#224;           > F8 64 80 55 E0 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002E0558056C0, 16 bytes long.
 Data: <&#208;d U&#224;           > D0 64 80 55 E0 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002E055800310, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x000002E0558060C0, 16 bytes long.
 Data: <&#168;d U&#224;           > A8 64 80 55 E0 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002E055805260, 16 bytes long.
 Data: < d U&#224;           > 80 64 80 55 E0 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002E0558059E0, 16 bytes long.
 Data: <Xd U&#224;           > 58 64 80 55 E0 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002E055805F80, 16 bytes long.
 Data: <0d U&#224;           > 30 64 80 55 E0 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002E055804BC0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x000002E055805530, 16 bytes long.
 Data: <&#216;&#239;~U&#224;           > D8 EF 7E 55 E0 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002E055800550, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x000002E055805C10, 16 bytes long.
 Data: <&#176;&#239;~U&#224;           > B0 EF 7E 55 E0 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002E055805B70, 16 bytes long.
 Data: < &#239;~U&#224;           > 88 EF 7E 55 E0 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002E055806020, 16 bytes long.
 Data: <`&#239;~U&#224;           > 60 EF 7E 55 E0 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002E0558055D0, 16 bytes long.
 Data: <8&#239;~U&#224;           > 38 EF 7E 55 E0 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002E055805E90, 16 bytes long.
 Data: < &#239;~U&#224;           > 10 EF 7E 55 E0 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002E055805FD0, 16 bytes long.
 Data: <&#232;&#238;~U&#224;           > E8 EE 7E 55 E0 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002E0558002B0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x000002E055805E40, 16 bytes long.
 Data: <&#192;&#238;~U&#224;           > C0 EE 7E 55 E0 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002E0557EEEC0, 320 bytes long.
 Data: <@^ U&#224;   &#176;  U&#224;   > 40 5E 80 55 E0 02 00 00 B0 02 80 55 E0 02 00 00 
{279} normal block at 0x000002E055805AD0, 16 bytes long.
 Data: < d U&#224;           > 10 64 80 55 E0 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002E055806070, 16 bytes long.
 Data: <&#232;c U&#224;           > E8 63 80 55 E0 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002E055800010, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x000002E055805A30, 16 bytes long.
 Data: <&#192;c U&#224;           > C0 63 80 55 E0 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002E0557FF8F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x000002E055806160, 16 bytes long.
 Data: < c U&#224;           > 08 63 80 55 E0 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002E055805D50, 16 bytes long.
 Data: <&#224;b U&#224;           > E0 62 80 55 E0 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002E055805F30, 16 bytes long.
 Data: <&#184;b U&#224;           > B8 62 80 55 E0 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002E055805580, 16 bytes long.
 Data: < b U&#224;           > 90 62 80 55 E0 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002E055805350, 16 bytes long.
 Data: <hb U&#224;           > 68 62 80 55 E0 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002E055805DA0, 16 bytes long.
 Data: <@b U&#224;           > 40 62 80 55 E0 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002E055805A80, 16 bytes long.
 Data: <PK U&#224;           > 50 4B 80 55 E0 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002E055804B50, 40 bytes long.
 Data: < Z U&#224;   &#192;&#151;AW&#224;   > 80 5A 80 55 E0 02 00 00 C0 97 41 57 E0 02 00 00 
{265} normal block at 0x000002E055805670, 16 bytes long.
 Data: < b U&#224;           > 20 62 80 55 E0 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002E055805210, 16 bytes long.
 Data: <&#248;a U&#224;           > F8 61 80 55 E0 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002E0558001F0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x000002E0558053F0, 16 bytes long.
 Data: <&#208;a U&#224;           > D0 61 80 55 E0 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002E0558061D0, 992 bytes long.
 Data: <&#240;S U&#224;   &#240;  U&#224;   > F0 53 80 55 E0 02 00 00 F0 01 80 55 E0 02 00 00 
{97} normal block at 0x000002E0557FFDD0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x000002E0557FF130, 16 bytes long.
 Data: < &#229;~U&#224;           > 80 E5 7E 55 E0 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000002E0557EE580, 40 bytes long.
 Data: <0&#241; U&#224;   &#208;&#253; U&#224;   > 30 F1 7F 55 E0 02 00 00 D0 FD 7F 55 E0 02 00 00 
{74} normal block at 0x000002E0557FEF00, 16 bytes long.
 Data: < &#234;*&#138;&#246;           > 80 EA 2A 8A F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000002E0557FEAA0, 16 bytes long.
 Data: <@&#233;*&#138;&#246;           > 40 E9 2A 8A F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002E0557FEEB0, 16 bytes long.
 Data: <&#248;W'&#138;&#246;           > F8 57 27 8A F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002E0557FEAF0, 16 bytes long.
 Data: <&#216;W'&#138;&#246;           > D8 57 27 8A F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002E0557FECD0, 16 bytes long.
 Data: <P '&#138;&#246;           > 50 04 27 8A F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002E0557FF1D0, 16 bytes long.
 Data: <0 '&#138;&#246;           > 30 04 27 8A F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002E0557FEA00, 16 bytes long.
 Data: <&#224; '&#138;&#246;           > E0 02 27 8A F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002E0557FF540, 16 bytes long.
 Data: <  '&#138;&#246;           > 10 04 27 8A F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002E0557FEDC0, 16 bytes long.
 Data: <p '&#138;&#246;           > 70 04 27 8A F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002E0557FEC80, 16 bytes long.
 Data: < &#192;%&#138;&#246;           > 18 C0 25 8A F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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