Task 38661936

Name test_865-GPUGRID_TEST_ATM_40STEP_20261023-3-40-RND3949_0
Workunit 31605306
Created 24 Oct 2026, 16:33:38 UTC
Sent 24 Oct 2026, 16:45:04 UTC
Report deadline 29 Oct 2026, 16:45:04 UTC
Received 24 Oct 2026, 22:24:06 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 610687
Run time 20 min 47 sec
CPU time 19 min 20 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 32,259.63 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 752.79 MB
Peak swap size 12.96 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
19:52:00 (39832): wrapper (7.9.26016): starting
19:52:00 (39832): 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
19:52:01 (39832): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:52:01 (39832): 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\8\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\8\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
20:11:59 (39832): C:/Windows/system32/cmd.exe exited; CPU time 1160.500000
20:11:59 (39832): 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: 25915861 bytes.
Dumping objects ->
{3835275} normal block at 0x000001E75EA774C0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835264} normal block at 0x000001E75CE042B0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835253} normal block at 0x000001E75CE041D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835242} normal block at 0x000001E75CE03C20, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835231} normal block at 0x000001E75CE04080, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835200} normal block at 0x000001E75EBB8770, 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) : {3835187} normal block at 0x000001E75CDFE270, 8 bytes long.
 Data: <   ]&#231;   > 00 00 1C 5D E7 01 00 00 
{3833939} normal block at 0x000001E75CDFE540, 8 bytes long.
 Data: <`&#138;&#226;\&#231;   > 60 8A E2 5C E7 01 00 00 
..\zip\boinc_zip.cpp(122) : {301} normal block at 0x000001E75CDFF3C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001E75CDF5200, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{285} normal block at 0x000001E75CE05960, 16 bytes long.
 Data: <&#200;H&#224;\&#231;           > C8 48 E0 5C E7 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001E75CE057D0, 16 bytes long.
 Data: <&#160;H&#224;\&#231;           > A0 48 E0 5C E7 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001E75CE02A40, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{282} normal block at 0x000001E75CE04C90, 16 bytes long.
 Data: <xH&#224;\&#231;           > 78 48 E0 5C E7 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E75CE05910, 16 bytes long.
 Data: <PH&#224;\&#231;           > 50 48 E0 5C E7 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E75CE05690, 16 bytes long.
 Data: <(H&#224;\&#231;           > 28 48 E0 5C E7 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001E75CE05190, 16 bytes long.
 Data: < H&#224;\&#231;           > 00 48 E0 5C E7 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001E75CE03DE0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{277} normal block at 0x000001E75CE04F10, 16 bytes long.
 Data: < D&#224;\&#231;           > 88 44 E0 5C E7 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001E75CE02BC0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{275} normal block at 0x000001E75CE052D0, 16 bytes long.
 Data: <`D&#224;\&#231;           > 60 44 E0 5C E7 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001E75CE05140, 16 bytes long.
 Data: <8D&#224;\&#231;           > 38 44 E0 5C E7 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001E75CE058C0, 16 bytes long.
 Data: < D&#224;\&#231;           > 10 44 E0 5C E7 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001E75CE05410, 16 bytes long.
 Data: <&#232;C&#224;\&#231;           > E8 43 E0 5C E7 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001E75CE05640, 16 bytes long.
 Data: <&#192;C&#224;\&#231;           > C0 43 E0 5C E7 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E75CE04A10, 16 bytes long.
 Data: < C&#224;\&#231;           > 98 43 E0 5C E7 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001E75CE02CE0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{267} normal block at 0x000001E75CE054B0, 16 bytes long.
 Data: <pC&#224;\&#231;           > 70 43 E0 5C E7 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001E75CE04370, 320 bytes long.
 Data: <&#176;T&#224;\&#231;   &#224;,&#224;\&#231;   > B0 54 E0 5C E7 01 00 00 E0 2C E0 5C E7 01 00 00 
{265} normal block at 0x000001E75CE053C0, 16 bytes long.
 Data: <&#224;G&#224;\&#231;           > E0 47 E0 5C E7 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001E75CE04EC0, 16 bytes long.
 Data: <&#184;G&#224;\&#231;           > B8 47 E0 5C E7 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001E75CE02EC0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{262} normal block at 0x000001E75CE05730, 16 bytes long.
 Data: < G&#224;\&#231;           > 90 47 E0 5C E7 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001E75CE02920, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{260} normal block at 0x000001E75CE04D80, 16 bytes long.
 Data: <&#216;F&#224;\&#231;           > D8 46 E0 5C E7 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001E75CE05780, 16 bytes long.
 Data: <&#176;F&#224;\&#231;           > B0 46 E0 5C E7 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001E75CE04D30, 16 bytes long.
 Data: < F&#224;\&#231;           > 88 46 E0 5C E7 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001E75CE04BF0, 16 bytes long.
 Data: <`F&#224;\&#231;           > 60 46 E0 5C E7 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001E75CE05550, 16 bytes long.
 Data: <8F&#224;\&#231;           > 38 46 E0 5C E7 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001E75CDFE090, 16 bytes long.
 Data: < F&#224;\&#231;           > 10 46 E0 5C E7 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001E75CDFDFA0, 16 bytes long.
 Data: < <&#224;\&#231;           > 90 3C E0 5C E7 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001E75CE03C90, 40 bytes long.
 Data: <&#160;&#223;&#223;\&#231;   p&#135;&#187;^&#231;   > A0 DF DF 5C E7 01 00 00 70 87 BB 5E E7 01 00 00 
{251} normal block at 0x000001E75CDFDD20, 16 bytes long.
 Data: <&#240;E&#224;\&#231;           > F0 45 E0 5C E7 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000001E75CDFD960, 16 bytes long.
 Data: <&#200;E&#224;\&#231;           > C8 45 E0 5C E7 01 00 00 00 00 00 00 00 00 00 00 
{249} normal block at 0x000001E75CE02E60, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{248} normal block at 0x000001E75CDFDF00, 16 bytes long.
 Data: <&#160;E&#224;\&#231;           > A0 45 E0 5C E7 01 00 00 00 00 00 00 00 00 00 00 
{247} normal block at 0x000001E75CE045A0, 992 bytes long.
 Data: < &#223;&#223;\&#231;   `.&#224;\&#231;   > 00 DF DF 5C E7 01 00 00 60 2E E0 5C E7 01 00 00 
{83} normal block at 0x000001E75CDEF840, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{82} normal block at 0x000001E75CDFDEB0, 16 bytes long.
 Data: < &#239;&#222;\&#231;           > 20 EF DE 5C E7 01 00 00 00 00 00 00 00 00 00 00 
{81} normal block at 0x000001E75CDEEF20, 40 bytes long.
 Data: <&#176;&#222;&#223;\&#231;   @&#248;&#222;\&#231;   > B0 DE DF 5C E7 01 00 00 40 F8 DE 5C E7 01 00 00 
{60} normal block at 0x000001E75CDFE5E0, 16 bytes long.
 Data: < &#234;00&#247;           > 80 EA 30 30 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001E75CDFE400, 16 bytes long.
 Data: <@&#233;00&#247;           > 40 E9 30 30 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001E75CDFE680, 16 bytes long.
 Data: <&#248;W-0&#247;           > F8 57 2D 30 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001E75CDFE770, 16 bytes long.
 Data: <&#216;W-0&#247;           > D8 57 2D 30 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001E75CDFDC30, 16 bytes long.
 Data: <P -0&#247;           > 50 04 2D 30 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001E75CDFE220, 16 bytes long.
 Data: <0 -0&#247;           > 30 04 2D 30 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001E75CDFDA50, 16 bytes long.
 Data: <&#224; -0&#247;           > E0 02 2D 30 F7 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x000001E75CDFE0E0, 16 bytes long.
 Data: <  -0&#247;           > 10 04 2D 30 F7 7F 00 00 00 00 00 00 00 00 00 00 
{52} normal block at 0x000001E75CDFDB40, 16 bytes long.
 Data: <p -0&#247;           > 70 04 2D 30 F7 7F 00 00 00 00 00 00 00 00 00 00 
{51} normal block at 0x000001E75CDFDAF0, 16 bytes long.
 Data: < &#192;+0&#247;           > 18 C0 2B 30 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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