Task 38684473

Name test_413-GPUGRID_TEST_ATM_40STEP_20261023-27-40-RND0336_0
Workunit 31625987
Created 27 Oct 2026, 16:32:05 UTC
Sent 27 Oct 2026, 16:32:12 UTC
Report deadline 1 Nov 2026, 16:32:12 UTC
Received 27 Oct 2026, 17:07:34 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 585156
Run time 33 min 13 sec
CPU time 32 min 23 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 43,943.47 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 716.52 MB
Peak swap size 7.00 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
17:33:59 (34776): wrapper (7.9.26016): starting
17:33:59 (34776): 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
17:34:00 (34776): Library/usr/bin/tar.exe exited; CPU time 0.015625
17:34:00 (34776): 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\2\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\2\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
18:06:20 (34776): C:/Windows/system32/cmd.exe exited; CPU time 1943.703125
18:06:20 (34776): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 bytes in 8 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: 40893041 bytes.
Dumping objects ->
{3835244} normal block at 0x0000026E34F666D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835233} normal block at 0x0000026E34F673F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835222} normal block at 0x0000026E34F66C10, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835211} normal block at 0x0000026E34F67230, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835200} normal block at 0x0000026E34F671C0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835169} normal block at 0x0000026E34F682A0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835158} normal block at 0x0000026E36ABDB60, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
..\api\boinc_api.cpp(309) : {3835155} normal block at 0x0000026E34F36E30, 8 bytes long.
 Data: <  &#241;4n   > 00 00 F1 34 6E 02 00 00 
{3834549} normal block at 0x0000026E36ABE500, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833965} normal block at 0x0000026E34F37650, 8 bytes long.
 Data: <Pr&#175;6n   > 50 72 AF 36 6E 02 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x0000026E34F41D10, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000026E34F260C0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x0000026E34F436B0, 16 bytes long.
 Data: <HC&#244;4n           > 48 43 F4 34 6E 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000026E34F43570, 16 bytes long.
 Data: < C&#244;4n           > 20 43 F4 34 6E 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000026E34F3BCE0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x0000026E34F43610, 16 bytes long.
 Data: <&#248;B&#244;4n           > F8 42 F4 34 6E 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000026E34F43B10, 16 bytes long.
 Data: <&#208;B&#244;4n           > D0 42 F4 34 6E 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000026E34F439D0, 16 bytes long.
 Data: <&#168;B&#244;4n           > A8 42 F4 34 6E 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000026E34F43AC0, 16 bytes long.
 Data: < B&#244;4n           > 80 42 F4 34 6E 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000026E34F3DAB0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x0000026E34F434D0, 16 bytes long.
 Data: <&#184;&#216;&#243;4n           > B8 D8 F3 34 6E 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000026E34F3BC80, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x0000026E34F43020, 16 bytes long.
 Data: < &#216;&#243;4n           > 90 D8 F3 34 6E 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000026E34F43A70, 16 bytes long.
 Data: <h&#216;&#243;4n           > 68 D8 F3 34 6E 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000026E34F43520, 16 bytes long.
 Data: <@&#216;&#243;4n           > 40 D8 F3 34 6E 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000026E34F42D50, 16 bytes long.
 Data: < &#216;&#243;4n           > 18 D8 F3 34 6E 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000026E34F43480, 16 bytes long.
 Data: <&#240;&#215;&#243;4n           > F0 D7 F3 34 6E 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000026E34F430C0, 16 bytes long.
 Data: <&#200;&#215;&#243;4n           > C8 D7 F3 34 6E 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000026E34F3BA40, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x0000026E34F43390, 16 bytes long.
 Data: <&#160;&#215;&#243;4n           > A0 D7 F3 34 6E 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000026E34F3D7A0, 320 bytes long.
 Data: < 3&#244;4n   @&#186;&#243;4n   > 90 33 F4 34 6E 02 00 00 40 BA F3 34 6E 02 00 00 
{278} normal block at 0x0000026E34F43340, 16 bytes long.
 Data: <`B&#244;4n           > 60 42 F4 34 6E 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000026E34F43430, 16 bytes long.
 Data: <8B&#244;4n           > 38 42 F4 34 6E 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000026E34F3C160, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x0000026E34F43840, 16 bytes long.
 Data: < B&#244;4n           > 10 42 F4 34 6E 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000026E34F3C340, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x0000026E34F438E0, 16 bytes long.
 Data: <XA&#244;4n           > 58 41 F4 34 6E 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000026E34F43660, 16 bytes long.
 Data: <0A&#244;4n           > 30 41 F4 34 6E 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000026E34F42D00, 16 bytes long.
 Data: < A&#244;4n           > 08 41 F4 34 6E 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000026E34F43250, 16 bytes long.
 Data: <&#224;@&#244;4n           > E0 40 F4 34 6E 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000026E34F43110, 16 bytes long.
 Data: <&#184;@&#244;4n           > B8 40 F4 34 6E 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000026E34F42F80, 16 bytes long.
 Data: < @&#244;4n           > 90 40 F4 34 6E 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000026E34F435C0, 16 bytes long.
 Data: <@&#218;&#243;4n           > 40 DA F3 34 6E 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000026E34F3DA40, 40 bytes long.
 Data: <&#192;5&#244;4n   &#160;&#130;&#246;4n   > C0 35 F4 34 6E 02 00 00 A0 82 F6 34 6E 02 00 00 
{264} normal block at 0x0000026E34F43070, 16 bytes long.
 Data: <p@&#244;4n           > 70 40 F4 34 6E 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000026E34F43890, 16 bytes long.
 Data: <H@&#244;4n           > 48 40 F4 34 6E 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000026E34F3C8E0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x0000026E34F432A0, 16 bytes long.
 Data: < @&#244;4n           > 20 40 F4 34 6E 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000026E34F44020, 992 bytes long.
 Data: <&#160;2&#244;4n   &#224;&#200;&#243;4n   > A0 32 F4 34 6E 02 00 00 E0 C8 F3 34 6E 02 00 00 
{96} normal block at 0x0000026E34F3C400, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x0000026E34F374C0, 16 bytes long.
 Data: < &#223;&#243;4n           > 80 DF F3 34 6E 02 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x0000026E34F3DF80, 40 bytes long.
 Data: <&#192;t&#243;4n    &#196;&#243;4n   > C0 74 F3 34 6E 02 00 00 00 C4 F3 34 6E 02 00 00 
{73} normal block at 0x0000026E34F37420, 16 bytes long.
 Data: < &#234;&#235;n&#246;           > 80 EA EB 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000026E34F37920, 16 bytes long.
 Data: <@&#233;&#235;n&#246;           > 40 E9 EB 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000026E34F36DE0, 16 bytes long.
 Data: <&#248;W&#232;n&#246;           > F8 57 E8 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000026E34F37A10, 16 bytes long.
 Data: <&#216;W&#232;n&#246;           > D8 57 E8 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000026E34F37600, 16 bytes long.
 Data: <P &#232;n&#246;           > 50 04 E8 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000026E34F379C0, 16 bytes long.
 Data: <0 &#232;n&#246;           > 30 04 E8 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000026E34F37330, 16 bytes long.
 Data: <&#224; &#232;n&#246;           > E0 02 E8 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000026E34F37AB0, 16 bytes long.
 Data: <  &#232;n&#246;           > 10 04 E8 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000026E34F37290, 16 bytes long.
 Data: <p &#232;n&#246;           > 70 04 E8 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000026E34F37470, 16 bytes long.
 Data: < &#192;&#230;n&#246;           > 18 C0 E6 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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