Task 38657838

Name test_722-GPUGRID_TEST_ATM_2STEP_20261024-0-2-RND3087_0
Workunit 31601458
Created 24 Oct 2026, 12:04:36 UTC
Sent 24 Oct 2026, 12:43:38 UTC
Report deadline 29 Oct 2026, 12:43:38 UTC
Received 24 Oct 2026, 13:41:06 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648742
Run time 34 min 34 sec
CPU time 31 min 49 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 17,844.26 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 767.06 MB
Peak swap size 12.98 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
15:07:02 (29204): wrapper (7.9.26016): starting
15:07:02 (29204): 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
15:07:04 (29204): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:07:04 (29204): 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\3\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\3\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
15:40:48 (29204): C:/Windows/system32/cmd.exe exited; CPU time 1909.312500
15:40:48 (29204): 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: 30640171 bytes.
Dumping objects ->
{3835449} normal block at 0x000001977A767A40, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835438} normal block at 0x000001977A7679D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835427} normal block at 0x000001977A767960, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835416} normal block at 0x000001977A7678F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835405} normal block at 0x000001977A767810, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835374} normal block at 0x000001977C54D450, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835363} normal block at 0x000001977C561A70, 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) : {3835360} normal block at 0x000001977A75F410, 8 bytes long.
 Data: <  &#195;z&#151;   > 00 00 C3 7A 97 01 00 00 
{3834646} normal block at 0x000001977C5619C0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x000001977A75F910, 8 bytes long.
 Data: <p&#234;&#131;z&#151;   > 70 EA 83 7A 97 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001977A762F40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001977A758040, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000001977A768D20, 16 bytes long.
 Data: <&#168;&#145;vz&#151;           > A8 91 76 7A 97 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001977A768050, 16 bytes long.
 Data: < &#145;vz&#151;           > 80 91 76 7A 97 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001977A761DF0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000001977A768370, 16 bytes long.
 Data: <X&#145;vz&#151;           > 58 91 76 7A 97 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001977A768B90, 16 bytes long.
 Data: <0&#145;vz&#151;           > 30 91 76 7A 97 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001977A7684B0, 16 bytes long.
 Data: < &#145;vz&#151;           > 08 91 76 7A 97 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001977A768B40, 16 bytes long.
 Data: <&#224; vz&#151;           > E0 90 76 7A 97 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001977A767B20, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000001977A768CD0, 16 bytes long.
 Data: < svz&#151;           > 98 73 76 7A 97 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001977A761910, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000001977A768AF0, 16 bytes long.
 Data: <psvz&#151;           > 70 73 76 7A 97 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001977A768D70, 16 bytes long.
 Data: <Hsvz&#151;           > 48 73 76 7A 97 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001977A768A50, 16 bytes long.
 Data: < svz&#151;           > 20 73 76 7A 97 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001977A768AA0, 16 bytes long.
 Data: <&#248;rvz&#151;           > F8 72 76 7A 97 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001977A768460, 16 bytes long.
 Data: <&#208;rvz&#151;           > D0 72 76 7A 97 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001977A768690, 16 bytes long.
 Data: <&#168;rvz&#151;           > A8 72 76 7A 97 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001977A761D30, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x000001977A768C30, 16 bytes long.
 Data: < rvz&#151;           > 80 72 76 7A 97 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001977A767280, 320 bytes long.
 Data: <0&#140;vz&#151;   0 vz&#151;   > 30 8C 76 7A 97 01 00 00 30 1D 76 7A 97 01 00 00 
{274} normal block at 0x000001977A768410, 16 bytes long.
 Data: <&#192; vz&#151;           > C0 90 76 7A 97 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001977A7680F0, 16 bytes long.
 Data: <  vz&#151;           > 98 90 76 7A 97 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001977A761370, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000001977A7689B0, 16 bytes long.
 Data: <p vz&#151;           > 70 90 76 7A 97 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001977A7614F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000001977A767EC0, 16 bytes long.
 Data: <&#184; vz&#151;           > B8 8F 76 7A 97 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001977A7688C0, 16 bytes long.
 Data: <  vz&#151;           > 90 8F 76 7A 97 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001977A768000, 16 bytes long.
 Data: <h vz&#151;           > 68 8F 76 7A 97 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001977A768DC0, 16 bytes long.
 Data: <@ vz&#151;           > 40 8F 76 7A 97 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001977A768320, 16 bytes long.
 Data: <  vz&#151;           > 18 8F 76 7A 97 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001977A768A00, 16 bytes long.
 Data: <&#240;&#142;vz&#151;           > F0 8E 76 7A 97 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001977A768820, 16 bytes long.
 Data: <&#176;zvz&#151;           > B0 7A 76 7A 97 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001977A767AB0, 40 bytes long.
 Data: <  vz&#151;   P&#212;T|&#151;   > 20 88 76 7A 97 01 00 00 50 D4 54 7C 97 01 00 00 
{260} normal block at 0x000001977A768C80, 16 bytes long.
 Data: <&#208;&#142;vz&#151;           > D0 8E 76 7A 97 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001977A768910, 16 bytes long.
 Data: <&#168;&#142;vz&#151;           > A8 8E 76 7A 97 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001977A761A90, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000001977A7683C0, 16 bytes long.
 Data: < &#142;vz&#151;           > 80 8E 76 7A 97 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001977A768E80, 992 bytes long.
 Data: <&#192;&#131;vz&#151;     vz&#151;   > C0 83 76 7A 97 01 00 00 90 1A 76 7A 97 01 00 00 
{92} normal block at 0x000001977A761730, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000001977A75F550, 16 bytes long.
 Data: <&#176;&#188;tz&#151;           > B0 BC 74 7A 97 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001977A74BCB0, 40 bytes long.
 Data: <P&#245;uz&#151;   0 vz&#151;   > 50 F5 75 7A 97 01 00 00 30 17 76 7A 97 01 00 00 
{69} normal block at 0x000001977A75F960, 16 bytes long.
 Data: < &#234;&#150;&&#246;           > 80 EA 96 26 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001977A75F7D0, 16 bytes long.
 Data: <@&#233;&#150;&&#246;           > 40 E9 96 26 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001977A760130, 16 bytes long.
 Data: <&#248;W&#147;&&#246;           > F8 57 93 26 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001977A75FF50, 16 bytes long.
 Data: <&#216;W&#147;&&#246;           > D8 57 93 26 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001977A7600E0, 16 bytes long.
 Data: <P &#147;&&#246;           > 50 04 93 26 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001977A75FE10, 16 bytes long.
 Data: <0 &#147;&&#246;           > 30 04 93 26 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001977A760090, 16 bytes long.
 Data: <&#224; &#147;&&#246;           > E0 02 93 26 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001977A75F6E0, 16 bytes long.
 Data: <  &#147;&&#246;           > 10 04 93 26 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001977A75FA50, 16 bytes long.
 Data: <p &#147;&&#246;           > 70 04 93 26 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001977A75FFF0, 16 bytes long.
 Data: < &#192;&#145;&&#246;           > 18 C0 91 26 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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