Task 38681729

Name test_789-GPUGRID_TEST_ATM_40STEP_20261023-25-40-RND0010_0
Workunit 31623383
Created 27 Oct 2026, 5:08:09 UTC
Sent 27 Oct 2026, 5:08:16 UTC
Report deadline 1 Nov 2026, 5:08:16 UTC
Received 27 Oct 2026, 7:14:08 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 478420
Run time 1 hours 2 min 7 sec
CPU time 57 min 21 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 4,571.92 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 634.61 MB
Peak swap size 2.21 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
08:13:42 (25480): wrapper (7.9.26016): starting
08:13:42 (25480): 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
08:13:44 (25480): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:13:44 (25480): 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
09:13:48 (25480): C:/Windows/system32/cmd.exe exited; CPU time 3441.468750
09:13:48 (25480): 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: 56231253 bytes.
Dumping objects ->
{3835257} normal block at 0x0000025FB1170C30, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835246} normal block at 0x0000025FB1170A70, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835235} normal block at 0x0000025FB11712C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835224} normal block at 0x0000025FB1171250, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835213} normal block at 0x0000025FB1170E60, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835182} normal block at 0x0000025FB12CC850, 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) : {3835169} normal block at 0x0000025FAF726FC0, 8 bytes long.
 Data: <   &#177;_   > 00 00 18 B1 5F 02 00 00 
{3833951} normal block at 0x0000025FAF726C50, 8 bytes long.
 Data: < &#222;=&#177;_   > 80 DE 3D B1 5F 02 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x0000025FAF731C90, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000025FAF716120, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x0000025FAF732FF0, 16 bytes long.
 Data: < As&#175;_           > 88 41 73 AF 5F 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000025FAF7337C0, 16 bytes long.
 Data: <`As&#175;_           > 60 41 73 AF 5F 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000025FAF72BF70, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x0000025FAF7330E0, 16 bytes long.
 Data: <8As&#175;_           > 38 41 73 AF 5F 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000025FAF732FA0, 16 bytes long.
 Data: < As&#175;_           > 10 41 73 AF 5F 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000025FAF7334F0, 16 bytes long.
 Data: <&#232;@s&#175;_           > E8 40 73 AF 5F 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000025FAF732DC0, 16 bytes long.
 Data: <&#192;@s&#175;_           > C0 40 73 AF 5F 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000025FAF72DAD0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x0000025FAF7338B0, 16 bytes long.
 Data: <&#184;`q&#175;_           > B8 60 71 AF 5F 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000025FAF72C090, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x0000025FAF732D70, 16 bytes long.
 Data: < `q&#175;_           > 90 60 71 AF 5F 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000025FAF7335E0, 16 bytes long.
 Data: <h`q&#175;_           > 68 60 71 AF 5F 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000025FAF732CD0, 16 bytes long.
 Data: <@`q&#175;_           > 40 60 71 AF 5F 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000025FAF732EB0, 16 bytes long.
 Data: < `q&#175;_           > 18 60 71 AF 5F 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000025FAF732E10, 16 bytes long.
 Data: <&#240;_q&#175;_           > F0 5F 71 AF 5F 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000025FAF732B40, 16 bytes long.
 Data: <&#200;_q&#175;_           > C8 5F 71 AF 5F 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000025FAF72C630, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x0000025FAF7334A0, 16 bytes long.
 Data: <&#160;_q&#175;_           > A0 5F 71 AF 5F 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000025FAF715FA0, 320 bytes long.
 Data: <&#160;4s&#175;_   0&#198;r&#175;_   > A0 34 73 AF 5F 02 00 00 30 C6 72 AF 5F 02 00 00 
{271} normal block at 0x0000025FAF733450, 16 bytes long.
 Data: <&#160;@s&#175;_           > A0 40 73 AF 5F 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000025FAF7332C0, 16 bytes long.
 Data: <x@s&#175;_           > 78 40 73 AF 5F 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000025FAF72BD90, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x0000025FAF732F50, 16 bytes long.
 Data: <P@s&#175;_           > 50 40 73 AF 5F 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000025FAF72BD30, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x0000025FAF733310, 16 bytes long.
 Data: < ?s&#175;_           > 98 3F 73 AF 5F 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000025FAF732D20, 16 bytes long.
 Data: <p?s&#175;_           > 70 3F 73 AF 5F 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000025FAF733770, 16 bytes long.
 Data: <H?s&#175;_           > 48 3F 73 AF 5F 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000025FAF733040, 16 bytes long.
 Data: < ?s&#175;_           > 20 3F 73 AF 5F 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000025FAF732BE0, 16 bytes long.
 Data: <&#248;>s&#175;_           > F8 3E 73 AF 5F 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000025FAF732AA0, 16 bytes long.
 Data: <&#208;>s&#175;_           > D0 3E 73 AF 5F 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000025FAF732C80, 16 bytes long.
 Data: < &#217;r&#175;_           > 80 D9 72 AF 5F 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000025FAF72D980, 40 bytes long.
 Data: < ,s&#175;_   P&#200;,&#177;_   > 80 2C 73 AF 5F 02 00 00 50 C8 2C B1 5F 02 00 00 
{257} normal block at 0x0000025FAF732E60, 16 bytes long.
 Data: <&#176;>s&#175;_           > B0 3E 73 AF 5F 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000025FAF733400, 16 bytes long.
 Data: < >s&#175;_           > 88 3E 73 AF 5F 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000025FAF72BC70, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x0000025FAF7331D0, 16 bytes long.
 Data: <`>s&#175;_           > 60 3E 73 AF 5F 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000025FAF733E60, 992 bytes long.
 Data: <&#208;1s&#175;_   p&#188;r&#175;_   > D0 31 73 AF 5F 02 00 00 70 BC 72 AF 5F 02 00 00 
{89} normal block at 0x0000025FAF72C210, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x0000025FAF726E80, 16 bytes long.
 Data: <`&#218;r&#175;_           > 60 DA 72 AF 5F 02 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x0000025FAF72DA60, 40 bytes long.
 Data: < nr&#175;_    &#194;r&#175;_   > 80 6E 72 AF 5F 02 00 00 10 C2 72 AF 5F 02 00 00 
{66} normal block at 0x0000025FAF727650, 16 bytes long.
 Data: < &#234;(h&#247;           > 80 EA 28 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000025FAF7270B0, 16 bytes long.
 Data: <@&#233;(h&#247;           > 40 E9 28 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000025FAF726C00, 16 bytes long.
 Data: <&#248;W%h&#247;           > F8 57 25 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000025FAF726F20, 16 bytes long.
 Data: <&#216;W%h&#247;           > D8 57 25 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000025FAF726DE0, 16 bytes long.
 Data: <P %h&#247;           > 50 04 25 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000025FAF727380, 16 bytes long.
 Data: <0 %h&#247;           > 30 04 25 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000025FAF726D40, 16 bytes long.
 Data: <&#224; %h&#247;           > E0 02 25 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000025FAF727150, 16 bytes long.
 Data: <  %h&#247;           > 10 04 25 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000025FAF727790, 16 bytes long.
 Data: <p %h&#247;           > 70 04 25 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000025FAF726D90, 16 bytes long.
 Data: < &#192;#h&#247;           > 18 C0 23 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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