Task 38685440

Name test_974-GPUGRID_TEST_ATM_40STEP_20261023-22-40-RND8588_0
Workunit 31626906
Created 27 Oct 2026, 21:02:59 UTC
Sent 27 Oct 2026, 21:03:03 UTC
Report deadline 1 Nov 2026, 21:03:03 UTC
Received 28 Oct 2026, 3:17:18 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 647027
Run time 1 hours 13 min 34 sec
CPU time 1 hours 11 min 1 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 6,809.63 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 699.08 MB
Peak swap size 12.87 GB
Peak disk usage 3.41 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
03:05:05 (5252): wrapper (7.9.26016): starting
03:05:05 (5252): 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
03:05:07 (5252): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:05:07 (5252): 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\24\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\24\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
04:16:19 (5252): C:/Windows/system32/cmd.exe exited; CPU time 4261.609375
04:16:19 (5252): called boinc_finish(0)
0 bytes in 0 Free Blocks.
546 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: 56086425 bytes.
Dumping objects ->
{3835251} normal block at 0x000001D9C7CF11E0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835240} normal block at 0x000001D9C7CF0D80, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835229} normal block at 0x000001D9C7CF0FB0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835218} normal block at 0x000001D9C7CF0840, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835207} normal block at 0x000001D9C7CF1330, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835176} normal block at 0x000001D9C7DE6960, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835165} normal block at 0x000001D9C60AE620, 145 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) : {3835162} normal block at 0x000001D9C6056C70, 8 bytes long.
 Data: <   &#198;&#217;   > 00 00 03 C6 D9 01 00 00 
{3834552} normal block at 0x000001D9C60AD370, 145 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833949} normal block at 0x000001D9C6056C20, 8 bytes long.
 Data: <`&#235; &#198;&#217;   > 60 EB 13 C6 D9 01 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000001D9C6062630, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001D9C6045C40, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x000001D9C60642F0, 16 bytes long.
 Data: <&#216;H &#198;&#217;           > D8 48 06 C6 D9 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001D9C6063670, 16 bytes long.
 Data: <&#176;H &#198;&#217;           > B0 48 06 C6 D9 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001D9C605C8B0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x000001D9C6064110, 16 bytes long.
 Data: < H &#198;&#217;           > 88 48 06 C6 D9 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001D9C6063760, 16 bytes long.
 Data: <`H &#198;&#217;           > 60 48 06 C6 D9 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001D9C60640C0, 16 bytes long.
 Data: <8H &#198;&#217;           > 38 48 06 C6 D9 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001D9C6063C60, 16 bytes long.
 Data: < H &#198;&#217;           > 10 48 06 C6 D9 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001D9C605B7D0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x000001D9C6063DA0, 16 bytes long.
 Data: <&#216;[ &#198;&#217;           > D8 5B 04 C6 D9 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D9C605D210, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x000001D9C6064250, 16 bytes long.
 Data: <&#176;[ &#198;&#217;           > B0 5B 04 C6 D9 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001D9C6063940, 16 bytes long.
 Data: < [ &#198;&#217;           > 88 5B 04 C6 D9 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001D9C6063D00, 16 bytes long.
 Data: <`[ &#198;&#217;           > 60 5B 04 C6 D9 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001D9C6064200, 16 bytes long.
 Data: <8[ &#198;&#217;           > 38 5B 04 C6 D9 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001D9C60641B0, 16 bytes long.
 Data: < [ &#198;&#217;           > 10 5B 04 C6 D9 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001D9C60639E0, 16 bytes long.
 Data: <&#232;Z &#198;&#217;           > E8 5A 04 C6 D9 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D9C605CD30, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x000001D9C6064020, 16 bytes long.
 Data: <&#192;Z &#198;&#217;           > C0 5A 04 C6 D9 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001D9C6045AC0, 320 bytes long.
 Data: < @ &#198;&#217;   0&#205; &#198;&#217;   > 20 40 06 C6 D9 01 00 00 30 CD 05 C6 D9 01 00 00 
{270} normal block at 0x000001D9C6063C10, 16 bytes long.
 Data: <&#240;G &#198;&#217;           > F0 47 06 C6 D9 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001D9C6063B20, 16 bytes long.
 Data: <&#200;G &#198;&#217;           > C8 47 06 C6 D9 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D9C605CEB0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x000001D9C6063FD0, 16 bytes long.
 Data: <&#160;G &#198;&#217;           > A0 47 06 C6 D9 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D9C605D0F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x000001D9C6063E40, 16 bytes long.
 Data: <&#232;F &#198;&#217;           > E8 46 06 C6 D9 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D9C6063800, 16 bytes long.
 Data: <&#192;F &#198;&#217;           > C0 46 06 C6 D9 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001D9C6064160, 16 bytes long.
 Data: < F &#198;&#217;           > 98 46 06 C6 D9 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001D9C60642A0, 16 bytes long.
 Data: <pF &#198;&#217;           > 70 46 06 C6 D9 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001D9C6064070, 16 bytes long.
 Data: <HF &#198;&#217;           > 48 46 06 C6 D9 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001D9C6063710, 16 bytes long.
 Data: < F &#198;&#217;           > 20 46 06 C6 D9 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001D9C6063580, 16 bytes long.
 Data: <&#160;&#181; &#198;&#217;           > A0 B5 05 C6 D9 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001D9C605B5A0, 40 bytes long.
 Data: < 5 &#198;&#217;   `i&#222;&#199;&#217;   > 80 35 06 C6 D9 01 00 00 60 69 DE C7 D9 01 00 00 
{256} normal block at 0x000001D9C60636C0, 16 bytes long.
 Data: < F &#198;&#217;           > 00 46 06 C6 D9 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001D9C60637B0, 16 bytes long.
 Data: <&#216;E &#198;&#217;           > D8 45 06 C6 D9 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001D9C605D090, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x000001D9C6063F80, 16 bytes long.
 Data: <&#176;E &#198;&#217;           > B0 45 06 C6 D9 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001D9C60645B0, 992 bytes long.
 Data: < ? &#198;&#217;    &#208; &#198;&#217;   > 80 3F 06 C6 D9 01 00 00 90 D0 05 C6 D9 01 00 00 
{88} normal block at 0x000001D9C605D390, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x000001D9C6056BD0, 16 bytes long.
 Data: < &#186; &#198;&#217;           > 00 BA 05 C6 D9 01 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000001D9C605BA00, 40 bytes long.
 Data: <&#208;k &#198;&#217;    &#211; &#198;&#217;   > D0 6B 05 C6 D9 01 00 00 90 D3 05 C6 D9 01 00 00 
{65} normal block at 0x000001D9C6056950, 16 bytes long.
 Data: < &#234;&#244;&#181;&#246;           > 80 EA F4 B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001D9C6056DB0, 16 bytes long.
 Data: <@&#233;&#244;&#181;&#246;           > 40 E9 F4 B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001D9C6056F40, 16 bytes long.
 Data: <&#248;W&#241;&#181;&#246;           > F8 57 F1 B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001D9C6056900, 16 bytes long.
 Data: <&#216;W&#241;&#181;&#246;           > D8 57 F1 B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001D9C60567C0, 16 bytes long.
 Data: <P &#241;&#181;&#246;           > 50 04 F1 B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001D9C6057440, 16 bytes long.
 Data: <0 &#241;&#181;&#246;           > 30 04 F1 B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001D9C60572B0, 16 bytes long.
 Data: <&#224; &#241;&#181;&#246;           > E0 02 F1 B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001D9C60569F0, 16 bytes long.
 Data: <  &#241;&#181;&#246;           > 10 04 F1 B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001D9C6056720, 16 bytes long.
 Data: <p &#241;&#181;&#246;           > 70 04 F1 B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001D9C60568B0, 16 bytes long.
 Data: < &#192;&#239;&#181;&#246;           > 18 C0 EF B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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