Task 38660179

Name test_1967-GPUGRID_TEST_ATM_2STEP_20261024-0-2-RND0742_0
Workunit 31603706
Created 24 Oct 2026, 13:48:20 UTC
Sent 24 Oct 2026, 17:20:13 UTC
Report deadline 29 Oct 2026, 17:20:13 UTC
Received 24 Oct 2026, 22:47:20 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 647178
Run time 21 min 47 sec
CPU time 21 min 30 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 36,826.60 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 755.10 MB
Peak swap size 13.02 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
23:25:51 (69912): wrapper (7.9.26016): starting
23:25:51 (69912): 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
23:25:52 (69912): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:25:52 (69912): 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\13\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\13\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
23:47:00 (69912): C:/Windows/system32/cmd.exe exited; CPU time 1290.812500
23:47:00 (69912): 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: 41028161 bytes.
Dumping objects ->
{3835691} normal block at 0x00000282AFC65310, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835680} normal block at 0x00000282AFC65620, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835669} normal block at 0x00000282AFC655B0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835658} normal block at 0x00000282AFC65B60, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835647} normal block at 0x00000282AFC66030, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835616} normal block at 0x00000282AFC64A80, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835605} normal block at 0x00000282B1A80D70, 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) : {3835602} normal block at 0x00000282AFC62A70, 8 bytes long.
 Data: <  !&#176;&#130;   > 00 00 21 B0 82 02 00 00 
{3834795} normal block at 0x00000282B1A80CC0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3834037} normal block at 0x00000282AFC62700, 8 bytes long.
 Data: < &#228;&#210;&#175;&#130;   > 20 E4 D2 AF 82 02 00 00 
..\zip\boinc_zip.cpp(122) : {350} normal block at 0x00000282AFC54D70, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{335} normal block at 0x00000282AFC66B60, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{334} normal block at 0x00000282AFC627F0, 16 bytes long.
 Data: < &#135;&#198;&#175;&#130;           > 98 87 C6 AF 82 02 00 00 00 00 00 00 00 00 00 00 
{333} normal block at 0x00000282AFC62480, 16 bytes long.
 Data: <p&#135;&#198;&#175;&#130;           > 70 87 C6 AF 82 02 00 00 00 00 00 00 00 00 00 00 
{332} normal block at 0x00000282AFC5EB50, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{331} normal block at 0x00000282AFC623E0, 16 bytes long.
 Data: <H&#135;&#198;&#175;&#130;           > 48 87 C6 AF 82 02 00 00 00 00 00 00 00 00 00 00 
{330} normal block at 0x00000282AFC62200, 16 bytes long.
 Data: < &#135;&#198;&#175;&#130;           > 20 87 C6 AF 82 02 00 00 00 00 00 00 00 00 00 00 
{329} normal block at 0x00000282AFC621B0, 16 bytes long.
 Data: <&#248;&#134;&#198;&#175;&#130;           > F8 86 C6 AF 82 02 00 00 00 00 00 00 00 00 00 00 
{328} normal block at 0x00000282AFC62160, 16 bytes long.
 Data: <&#208;&#134;&#198;&#175;&#130;           > D0 86 C6 AF 82 02 00 00 00 00 00 00 00 00 00 00 
{327} normal block at 0x00000282AFC65D20, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{326} normal block at 0x00000282AFC62390, 16 bytes long.
 Data: <&#232;&#170;&#196;&#175;&#130;           > E8 AA C4 AF 82 02 00 00 00 00 00 00 00 00 00 00 
{325} normal block at 0x00000282AFC5EEB0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{324} normal block at 0x00000282AFC624D0, 16 bytes long.
 Data: <&#192;&#170;&#196;&#175;&#130;           > C0 AA C4 AF 82 02 00 00 00 00 00 00 00 00 00 00 
{322} normal block at 0x00000282AFC62070, 16 bytes long.
 Data: < &#170;&#196;&#175;&#130;           > 98 AA C4 AF 82 02 00 00 00 00 00 00 00 00 00 00 
{321} normal block at 0x00000282AFC62250, 16 bytes long.
 Data: <p&#170;&#196;&#175;&#130;           > 70 AA C4 AF 82 02 00 00 00 00 00 00 00 00 00 00 
{320} normal block at 0x00000282AFC62660, 16 bytes long.
 Data: <H&#170;&#196;&#175;&#130;           > 48 AA C4 AF 82 02 00 00 00 00 00 00 00 00 00 00 
{319} normal block at 0x00000282AFC62020, 16 bytes long.
 Data: < &#170;&#196;&#175;&#130;           > 20 AA C4 AF 82 02 00 00 00 00 00 00 00 00 00 00 
{318} normal block at 0x00000282AFC62840, 16 bytes long.
 Data: <&#248;&#169;&#196;&#175;&#130;           > F8 A9 C4 AF 82 02 00 00 00 00 00 00 00 00 00 00 
{317} normal block at 0x00000282AFC5F210, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{316} normal block at 0x00000282AFC61B70, 16 bytes long.
 Data: <&#208;&#169;&#196;&#175;&#130;           > D0 A9 C4 AF 82 02 00 00 00 00 00 00 00 00 00 00 
{315} normal block at 0x00000282AFC4A9D0, 320 bytes long.
 Data: <p &#198;&#175;&#130;    &#242;&#197;&#175;&#130;   > 70 1B C6 AF 82 02 00 00 10 F2 C5 AF 82 02 00 00 
{314} normal block at 0x00000282AFC627A0, 16 bytes long.
 Data: <&#176;&#134;&#198;&#175;&#130;           > B0 86 C6 AF 82 02 00 00 00 00 00 00 00 00 00 00 
{313} normal block at 0x00000282AFC628E0, 16 bytes long.
 Data: < &#134;&#198;&#175;&#130;           > 88 86 C6 AF 82 02 00 00 00 00 00 00 00 00 00 00 
{312} normal block at 0x00000282AFC5EAF0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{311} normal block at 0x00000282AFC62340, 16 bytes long.
 Data: <`&#134;&#198;&#175;&#130;           > 60 86 C6 AF 82 02 00 00 00 00 00 00 00 00 00 00 
{310} normal block at 0x00000282AFC5E910, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{309} normal block at 0x00000282AFC61FD0, 16 bytes long.
 Data: <&#168;&#133;&#198;&#175;&#130;           > A8 85 C6 AF 82 02 00 00 00 00 00 00 00 00 00 00 
{308} normal block at 0x00000282AFC622A0, 16 bytes long.
 Data: < &#133;&#198;&#175;&#130;           > 80 85 C6 AF 82 02 00 00 00 00 00 00 00 00 00 00 
{307} normal block at 0x00000282AFC61F80, 16 bytes long.
 Data: <X&#133;&#198;&#175;&#130;           > 58 85 C6 AF 82 02 00 00 00 00 00 00 00 00 00 00 
{306} normal block at 0x00000282AFC62110, 16 bytes long.
 Data: <0&#133;&#198;&#175;&#130;           > 30 85 C6 AF 82 02 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x00000282AFC61F30, 16 bytes long.
 Data: < &#133;&#198;&#175;&#130;           > 08 85 C6 AF 82 02 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x00000282AFC62610, 16 bytes long.
 Data: <&#224;&#132;&#198;&#175;&#130;           > E0 84 C6 AF 82 02 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x00000282AFC61EE0, 16 bytes long.
 Data: <&#176;\&#198;&#175;&#130;           > B0 5C C6 AF 82 02 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x00000282AFC65CB0, 40 bytes long.
 Data: <&#224; &#198;&#175;&#130;    J&#198;&#175;&#130;   > E0 1E C6 AF 82 02 00 00 80 4A C6 AF 82 02 00 00 
{300} normal block at 0x00000282AFC61C10, 16 bytes long.
 Data: <&#192;&#132;&#198;&#175;&#130;           > C0 84 C6 AF 82 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x00000282AFC61E90, 16 bytes long.
 Data: < &#132;&#198;&#175;&#130;           > 98 84 C6 AF 82 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000282AFC5F630, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{297} normal block at 0x00000282AFC61C60, 16 bytes long.
 Data: <p&#132;&#198;&#175;&#130;           > 70 84 C6 AF 82 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000282AFC68470, 992 bytes long.
 Data: <` &#198;&#175;&#130;   0&#246;&#197;&#175;&#130;   > 60 1C C6 AF 82 02 00 00 30 F6 C5 AF 82 02 00 00 
{132} normal block at 0x00000282AFC5F2D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{131} normal block at 0x00000282AFC61DF0, 16 bytes long.
 Data: <0&#229;&#197;&#175;&#130;           > 30 E5 C5 AF 82 02 00 00 00 00 00 00 00 00 00 00 
{130} normal block at 0x00000282AFC5E530, 40 bytes long.
 Data: <&#240; &#198;&#175;&#130;   &#208;&#242;&#197;&#175;&#130;   > F0 1D C6 AF 82 02 00 00 D0 F2 C5 AF 82 02 00 00 
{109} normal block at 0x00000282AFC61DA0, 16 bytes long.
 Data: < &#234;s&#199;&#246;           > 80 EA 73 C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{108} normal block at 0x00000282AFC4EC60, 16 bytes long.
 Data: <@&#233;s&#199;&#246;           > 40 E9 73 C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{107} normal block at 0x00000282AFC4EBC0, 16 bytes long.
 Data: <&#248;Wp&#199;&#246;           > F8 57 70 C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{106} normal block at 0x00000282AFC4EC10, 16 bytes long.
 Data: <&#216;Wp&#199;&#246;           > D8 57 70 C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{105} normal block at 0x00000282AFC4E850, 16 bytes long.
 Data: <P p&#199;&#246;           > 50 04 70 C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{104} normal block at 0x00000282AFC4E8A0, 16 bytes long.
 Data: <0 p&#199;&#246;           > 30 04 70 C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{103} normal block at 0x00000282AFC4E800, 16 bytes long.
 Data: <&#224; p&#199;&#246;           > E0 02 70 C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{102} normal block at 0x00000282AFC4E7B0, 16 bytes long.
 Data: <  p&#199;&#246;           > 10 04 70 C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{101} normal block at 0x00000282AFC4E670, 16 bytes long.
 Data: <p p&#199;&#246;           > 70 04 70 C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{100} normal block at 0x00000282AFC4E620, 16 bytes long.
 Data: < &#192;n&#199;&#246;           > 18 C0 6E C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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