Task 38664569

Name test_186-GPUGRID_TEST_ATM_100SAMPLES_20261025-0-1-RND0873_0
Workunit 31607710
Created 24 Oct 2026, 23:45:52 UTC
Sent 24 Oct 2026, 23:46:04 UTC
Report deadline 29 Oct 2026, 23:46:04 UTC
Received 25 Oct 2026, 3:55:44 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 633950
Run time 4 hours 7 min 33 sec
CPU time 4 hours 7 min 14 sec
Validate state Valid
Credit 600,000.00
Device peak FLOPS 48,740.91 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 731.53 MB
Peak swap size 11.51 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
01:49:14 (24080): wrapper (7.9.26016): starting
01:49:14 (24080): 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
01:49:16 (24080): Library/usr/bin/tar.exe exited; CPU time 0.031250
01:49:16 (24080): 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
04:55:17 (24080): C:/Windows/system32/cmd.exe exited; CPU time 14834.390625
04:55:17 (24080): 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: 308463535 bytes.
Dumping objects ->
{3835462} normal block at 0x000001D8F20AD540, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835451} normal block at 0x000001D8F0484E50, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835440} normal block at 0x000001D8F0484D00, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835429} normal block at 0x000001D8F0484C90, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835418} normal block at 0x000001D8F0484EC0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835387} normal block at 0x000001D8F20FB470, 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) : {3835374} normal block at 0x000001D8F047F470, 8 bytes long.
 Data: <  E&#240;&#216;   > 00 00 45 F0 D8 01 00 00 
{3833961} normal block at 0x000001D8F047EDE0, 8 bytes long.
 Data: < 3 &#242;&#216;   > 20 33 15 F2 D8 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001D8F04809F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001D8F0476770, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000001D8F0486420, 16 bytes long.
 Data: < hH&#240;&#216;           > 08 68 48 F0 D8 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001D8F0486060, 16 bytes long.
 Data: <&#224;gH&#240;&#216;           > E0 67 48 F0 D8 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001D8F0480400, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000001D8F0486380, 16 bytes long.
 Data: <&#184;gH&#240;&#216;           > B8 67 48 F0 D8 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001D8F0485890, 16 bytes long.
 Data: < gH&#240;&#216;           > 90 67 48 F0 D8 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001D8F04855C0, 16 bytes long.
 Data: <hgH&#240;&#216;           > 68 67 48 F0 D8 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001D8F0485FC0, 16 bytes long.
 Data: <@gH&#240;&#216;           > 40 67 48 F0 D8 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001D8F0484F30, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000001D8F0485ED0, 16 bytes long.
 Data: < &#244;F&#240;&#216;           > 98 F4 46 F0 D8 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001D8F04806A0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000001D8F0485980, 16 bytes long.
 Data: <p&#244;F&#240;&#216;           > 70 F4 46 F0 D8 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001D8F0485B60, 16 bytes long.
 Data: <H&#244;F&#240;&#216;           > 48 F4 46 F0 D8 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001D8F0486330, 16 bytes long.
 Data: < &#244;F&#240;&#216;           > 20 F4 46 F0 D8 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D8F0485F70, 16 bytes long.
 Data: <&#248;&#243;F&#240;&#216;           > F8 F3 46 F0 D8 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D8F0485610, 16 bytes long.
 Data: <&#208;&#243;F&#240;&#216;           > D0 F3 46 F0 D8 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D8F04859D0, 16 bytes long.
 Data: <&#168;&#243;F&#240;&#216;           > A8 F3 46 F0 D8 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D8F0480040, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x000001D8F0486290, 16 bytes long.
 Data: < &#243;F&#240;&#216;           > 80 F3 46 F0 D8 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001D8F046F380, 320 bytes long.
 Data: < bH&#240;&#216;   @ H&#240;&#216;   > 90 62 48 F0 D8 01 00 00 40 00 48 F0 D8 01 00 00 
{276} normal block at 0x000001D8F0485E30, 16 bytes long.
 Data: < gH&#240;&#216;           > 20 67 48 F0 D8 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001D8F0485A20, 16 bytes long.
 Data: <&#248;fH&#240;&#216;           > F8 66 48 F0 D8 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001D8F047FAA0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000001D8F0485840, 16 bytes long.
 Data: <&#208;fH&#240;&#216;           > D0 66 48 F0 D8 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001D8F04803A0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000001D8F04862E0, 16 bytes long.
 Data: < fH&#240;&#216;           > 18 66 48 F0 D8 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001D8F0486150, 16 bytes long.
 Data: <&#240;eH&#240;&#216;           > F0 65 48 F0 D8 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001D8F0485750, 16 bytes long.
 Data: <&#200;eH&#240;&#216;           > C8 65 48 F0 D8 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D8F04863D0, 16 bytes long.
 Data: <&#160;eH&#240;&#216;           > A0 65 48 F0 D8 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D8F0485930, 16 bytes long.
 Data: <xeH&#240;&#216;           > 78 65 48 F0 D8 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D8F04857A0, 16 bytes long.
 Data: <PeH&#240;&#216;           > 50 65 48 F0 D8 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D8F0485E80, 16 bytes long.
 Data: < LH&#240;&#216;           > 20 4C 48 F0 D8 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001D8F0484C20, 40 bytes long.
 Data: < ^H&#240;&#216;   p&#180; &#242;&#216;   > 80 5E 48 F0 D8 01 00 00 70 B4 0F F2 D8 01 00 00 
{262} normal block at 0x000001D8F0485F20, 16 bytes long.
 Data: <0eH&#240;&#216;           > 30 65 48 F0 D8 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001D8F0485520, 16 bytes long.
 Data: < eH&#240;&#216;           > 08 65 48 F0 D8 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001D8F047FBC0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000001D8F0485CA0, 16 bytes long.
 Data: <&#224;dH&#240;&#216;           > E0 64 48 F0 D8 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001D8F04864E0, 992 bytes long.
 Data: <&#160;\H&#240;&#216;   &#192;&#251;G&#240;&#216;   > A0 5C 48 F0 D8 01 00 00 C0 FB 47 F0 D8 01 00 00 
{94} normal block at 0x000001D8F047FC20, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000001D8F047F7E0, 16 bytes long.
 Data: <0&#225;F&#240;&#216;           > 30 E1 46 F0 D8 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001D8F046E130, 40 bytes long.
 Data: <&#224;&#247;G&#240;&#216;    &#252;G&#240;&#216;   > E0 F7 47 F0 D8 01 00 00 20 FC 47 F0 D8 01 00 00 
{71} normal block at 0x000001D8F047F650, 16 bytes long.
 Data: < &#234;= &#246;           > 80 EA 3D 9D F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001D8F047F1F0, 16 bytes long.
 Data: <@&#233;= &#246;           > 40 E9 3D 9D F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001D8F047ECA0, 16 bytes long.
 Data: <&#248;W: &#246;           > F8 57 3A 9D F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001D8F047F600, 16 bytes long.
 Data: <&#216;W: &#246;           > D8 57 3A 9D F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001D8F047ED40, 16 bytes long.
 Data: <P : &#246;           > 50 04 3A 9D F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001D8F047F790, 16 bytes long.
 Data: <0 : &#246;           > 30 04 3A 9D F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001D8F047ED90, 16 bytes long.
 Data: <&#224; : &#246;           > E0 02 3A 9D F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001D8F047EC00, 16 bytes long.
 Data: <  : &#246;           > 10 04 3A 9D F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001D8F047F8D0, 16 bytes long.
 Data: <p : &#246;           > 70 04 3A 9D F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001D8F047EB10, 16 bytes long.
 Data: < &#192;8 &#246;           > 18 C0 38 9D F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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