Task 38677758

Name test_395-GPUGRID_TEST_ATM_40STEP_20261023-22-40-RND6872_0
Workunit 31619614
Created 26 Oct 2026, 15:18:11 UTC
Sent 26 Oct 2026, 15:18:17 UTC
Report deadline 31 Oct 2026, 15:18:17 UTC
Received 26 Oct 2026, 15:51:49 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 643524
Run time 32 min 13 sec
CPU time 26 min 53 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 22,068.26 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 730.00 MB
Peak swap size 5.38 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
16:20:57 (2736): wrapper (7.9.26016): starting
16:20:57 (2736): 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
16:20:58 (2736): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:20:58 (2736): 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\0\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\0\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
16:50:45 (2736): C:/Windows/system32/cmd.exe exited; CPU time 1613.937500
16:50:45 (2736): 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: 27266659 bytes.
Dumping objects ->
{3835269} normal block at 0x000001BD817CBEC0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835258} normal block at 0x000001BD817A28E0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835247} normal block at 0x000001BD817A2800, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835236} normal block at 0x000001BD817A2790, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835225} normal block at 0x000001BD817A26B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835194} normal block at 0x000001BD833683E0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835183} normal block at 0x000001BD83380A60, 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) : {3835180} normal block at 0x000001BD817A33D0, 8 bytes long.
 Data: <  &#164; &#189;   > 00 00 A4 81 BD 01 00 00 
{3834560} normal block at 0x000001BD83380170, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x000001BD817A36F0, 8 bytes long.
 Data: < &#187;7&#131;&#189;   > 80 BB 37 83 BD 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001BD817A5B00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001BD81727180, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x000001BD817A3C40, 16 bytes long.
 Data: <&#168;0z &#189;           > A8 30 7A 81 BD 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001BD817A3330, 16 bytes long.
 Data: < 0z &#189;           > 80 30 7A 81 BD 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001BD8179A770, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x000001BD817A3B50, 16 bytes long.
 Data: <X0z &#189;           > 58 30 7A 81 BD 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001BD817A31F0, 16 bytes long.
 Data: <00z &#189;           > 30 30 7A 81 BD 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001BD8179E750, 16 bytes long.
 Data: < 0z &#189;           > 08 30 7A 81 BD 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001BD8179E6B0, 16 bytes long.
 Data: <&#224;/z &#189;           > E0 2F 7A 81 BD 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001BD817A2A30, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x000001BD8179E660, 16 bytes long.
 Data: <h&#254;q &#189;           > 68 FE 71 81 BD 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001BD8179A7D0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x000001BD8179F380, 16 bytes long.
 Data: <@&#254;q &#189;           > 40 FE 71 81 BD 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001BD8179E610, 16 bytes long.
 Data: < &#254;q &#189;           > 18 FE 71 81 BD 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001BD8179EB10, 16 bytes long.
 Data: <&#240;&#253;q &#189;           > F0 FD 71 81 BD 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001BD8179E7F0, 16 bytes long.
 Data: <&#200;&#253;q &#189;           > C8 FD 71 81 BD 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001BD8179F2E0, 16 bytes long.
 Data: <&#160;&#253;q &#189;           > A0 FD 71 81 BD 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001BD8179E520, 16 bytes long.
 Data: <x&#253;q &#189;           > 78 FD 71 81 BD 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001BD81799F30, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x000001BD8179F290, 16 bytes long.
 Data: <P&#253;q &#189;           > 50 FD 71 81 BD 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001BD8171FD50, 320 bytes long.
 Data: < &#242;y &#189;   0&#159;y &#189;   > 90 F2 79 81 BD 01 00 00 30 9F 79 81 BD 01 00 00 
{273} normal block at 0x000001BD8179E8E0, 16 bytes long.
 Data: <&#192;/z &#189;           > C0 2F 7A 81 BD 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001BD8179F330, 16 bytes long.
 Data: < /z &#189;           > 98 2F 7A 81 BD 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001BD8179A2F0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x000001BD8179EFC0, 16 bytes long.
 Data: <p/z &#189;           > 70 2F 7A 81 BD 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001BD8179AA70, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x000001BD8179E5C0, 16 bytes long.
 Data: <&#184;.z &#189;           > B8 2E 7A 81 BD 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001BD8179EE80, 16 bytes long.
 Data: < .z &#189;           > 90 2E 7A 81 BD 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001BD8179EE30, 16 bytes long.
 Data: <h.z &#189;           > 68 2E 7A 81 BD 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001BD8179F1F0, 16 bytes long.
 Data: <@.z &#189;           > 40 2E 7A 81 BD 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001BD8179F1A0, 16 bytes long.
 Data: < .z &#189;           > 18 2E 7A 81 BD 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001BD8179EDE0, 16 bytes long.
 Data: <&#240;-z &#189;           > F0 2D 7A 81 BD 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001BD8179ED90, 16 bytes long.
 Data: <&#192;)z &#189;           > C0 29 7A 81 BD 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001BD817A29C0, 40 bytes long.
 Data: < &#237;y &#189;   &#224;&#131;6&#131;&#189;   > 90 ED 79 81 BD 01 00 00 E0 83 36 83 BD 01 00 00 
{259} normal block at 0x000001BD8179F420, 16 bytes long.
 Data: <&#208;-z &#189;           > D0 2D 7A 81 BD 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001BD8179F0B0, 16 bytes long.
 Data: <&#168;-z &#189;           > A8 2D 7A 81 BD 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001BD81799FF0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x000001BD8179E7A0, 16 bytes long.
 Data: < -z &#189;           > 80 2D 7A 81 BD 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001BD817A2D80, 992 bytes long.
 Data: <&#160;&#231;y &#189;   &#240;&#159;y &#189;   > A0 E7 79 81 BD 01 00 00 F0 9F 79 81 BD 01 00 00 
{91} normal block at 0x000001BD8179A8F0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x000001BD8179E4D0, 16 bytes long.
 Data: < &#197;q &#189;           > 20 C5 71 81 BD 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001BD8171C520, 40 bytes long.
 Data: <&#208;&#228;y &#189;   &#240;&#168;y &#189;   > D0 E4 79 81 BD 01 00 00 F0 A8 79 81 BD 01 00 00 
{68} normal block at 0x000001BD8179EC50, 16 bytes long.
 Data: < &#234;&#246;&#242;&#246;           > 80 EA F6 F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001BD8179F010, 16 bytes long.
 Data: <@&#233;&#246;&#242;&#246;           > 40 E9 F6 F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001BD8179EA20, 16 bytes long.
 Data: <&#248;W&#243;&#242;&#246;           > F8 57 F3 F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001BD8179F060, 16 bytes long.
 Data: <&#216;W&#243;&#242;&#246;           > D8 57 F3 F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001BD8179ECA0, 16 bytes long.
 Data: <P &#243;&#242;&#246;           > 50 04 F3 F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001BD8179E840, 16 bytes long.
 Data: <0 &#243;&#242;&#246;           > 30 04 F3 F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001BD817638E0, 16 bytes long.
 Data: <&#224; &#243;&#242;&#246;           > E0 02 F3 F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001BD81764B00, 16 bytes long.
 Data: <  &#243;&#242;&#246;           > 10 04 F3 F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001BD81765A00, 16 bytes long.
 Data: <p &#243;&#242;&#246;           > 70 04 F3 F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001BD81765960, 16 bytes long.
 Data: < &#192;&#241;&#242;&#246;           > 18 C0 F1 F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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