Task 38670483

Name test_643-GPUGRID_TEST_ATM_40STEP_20261023-13-40-RND4966_0
Workunit 31612729
Created 25 Oct 2026, 17:40:20 UTC
Sent 25 Oct 2026, 17:40:23 UTC
Report deadline 30 Oct 2026, 17:40:23 UTC
Received 25 Oct 2026, 18:06:47 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 647178
Run time 23 min 30 sec
CPU time 22 min 26 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 757.37 MB
Peak swap size 13.02 GB
Peak disk usage 4.07 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
17:43:44 (49272): wrapper (7.9.26016): starting
17:43:44 (49272): 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
17:43:45 (49272): Library/usr/bin/tar.exe exited; CPU time 0.015625
17:43:45 (49272): 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\5\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\5\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
18:06:29 (49272): C:/Windows/system32/cmd.exe exited; CPU time 1346.609375
18:06:29 (49272): 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: 49231855 bytes.
Dumping objects ->
{3835691} normal block at 0x000002925E9766C0, 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 0x000002925E976650, 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 0x000002925E976AB0, 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 0x000002925E976030, 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 0x000002925E975FC0, 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 0x0000029260601450, 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 0x00000292607420F0, 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 0x000002925E971940, 8 bytes long.
 Data: <  &#254;^&#146;   > 00 00 FE 5E 92 02 00 00 
{3834795} normal block at 0x0000029260741D80, 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 0x000002925E9718A0, 8 bytes long.
 Data: <&#224;&#254; ^&#146;   > E0 FE 99 5E 92 02 00 00 
..\zip\boinc_zip.cpp(122) : {350} normal block at 0x000002925E9660E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{335} normal block at 0x000002925E9781F0, 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 0x000002925E971D50, 16 bytes long.
 Data: <(&#149;&#151;^&#146;           > 28 95 97 5E 92 02 00 00 00 00 00 00 00 00 00 00 
{333} normal block at 0x000002925E9711C0, 16 bytes long.
 Data: < &#149;&#151;^&#146;           > 00 95 97 5E 92 02 00 00 00 00 00 00 00 00 00 00 
{332} normal block at 0x000002925E96E400, 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 0x000002925E971B20, 16 bytes long.
 Data: <&#216;&#148;&#151;^&#146;           > D8 94 97 5E 92 02 00 00 00 00 00 00 00 00 00 00 
{330} normal block at 0x000002925E971BC0, 16 bytes long.
 Data: <&#176;&#148;&#151;^&#146;           > B0 94 97 5E 92 02 00 00 00 00 00 00 00 00 00 00 
{329} normal block at 0x000002925E971A30, 16 bytes long.
 Data: < &#148;&#151;^&#146;           > 88 94 97 5E 92 02 00 00 00 00 00 00 00 00 00 00 
{328} normal block at 0x000002925E971CB0, 16 bytes long.
 Data: <`&#148;&#151;^&#146;           > 60 94 97 5E 92 02 00 00 00 00 00 00 00 00 00 00 
{327} normal block at 0x000002925E9768F0, 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 0x000002925E9719E0, 16 bytes long.
 Data: < ;&#151;^&#146;           > 98 3B 97 5E 92 02 00 00 00 00 00 00 00 00 00 00 
{325} normal block at 0x000002925E96E7C0, 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 0x000002925E971990, 16 bytes long.
 Data: <p;&#151;^&#146;           > 70 3B 97 5E 92 02 00 00 00 00 00 00 00 00 00 00 
{322} normal block at 0x000002925E9710D0, 16 bytes long.
 Data: <H;&#151;^&#146;           > 48 3B 97 5E 92 02 00 00 00 00 00 00 00 00 00 00 
{321} normal block at 0x000002925E971710, 16 bytes long.
 Data: < ;&#151;^&#146;           > 20 3B 97 5E 92 02 00 00 00 00 00 00 00 00 00 00 
{320} normal block at 0x000002925E971170, 16 bytes long.
 Data: <&#248;:&#151;^&#146;           > F8 3A 97 5E 92 02 00 00 00 00 00 00 00 00 00 00 
{319} normal block at 0x000002925E971A80, 16 bytes long.
 Data: <&#208;:&#151;^&#146;           > D0 3A 97 5E 92 02 00 00 00 00 00 00 00 00 00 00 
{318} normal block at 0x000002925E971120, 16 bytes long.
 Data: <&#168;:&#151;^&#146;           > A8 3A 97 5E 92 02 00 00 00 00 00 00 00 00 00 00 
{317} normal block at 0x000002925E96E2E0, 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 0x000002925E971C10, 16 bytes long.
 Data: < :&#151;^&#146;           > 80 3A 97 5E 92 02 00 00 00 00 00 00 00 00 00 00 
{315} normal block at 0x000002925E973A80, 320 bytes long.
 Data: <  &#151;^&#146;   &#224;&#226;&#150;^&#146;   > 10 1C 97 5E 92 02 00 00 E0 E2 96 5E 92 02 00 00 
{314} normal block at 0x000002925E971440, 16 bytes long.
 Data: <@&#148;&#151;^&#146;           > 40 94 97 5E 92 02 00 00 00 00 00 00 00 00 00 00 
{313} normal block at 0x000002925E972020, 16 bytes long.
 Data: < &#148;&#151;^&#146;           > 18 94 97 5E 92 02 00 00 00 00 00 00 00 00 00 00 
{312} normal block at 0x000002925E96E280, 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 0x000002925E9716C0, 16 bytes long.
 Data: <&#240;&#147;&#151;^&#146;           > F0 93 97 5E 92 02 00 00 00 00 00 00 00 00 00 00 
{310} normal block at 0x000002925E96E220, 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 0x000002925E9718F0, 16 bytes long.
 Data: <8&#147;&#151;^&#146;           > 38 93 97 5E 92 02 00 00 00 00 00 00 00 00 00 00 
{308} normal block at 0x000002925E971530, 16 bytes long.
 Data: < &#147;&#151;^&#146;           > 10 93 97 5E 92 02 00 00 00 00 00 00 00 00 00 00 
{307} normal block at 0x000002925E971B70, 16 bytes long.
 Data: <&#232;&#146;&#151;^&#146;           > E8 92 97 5E 92 02 00 00 00 00 00 00 00 00 00 00 
{306} normal block at 0x000002925E9714E0, 16 bytes long.
 Data: <&#192;&#146;&#151;^&#146;           > C0 92 97 5E 92 02 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x000002925E971800, 16 bytes long.
 Data: < &#146;&#151;^&#146;           > 98 92 97 5E 92 02 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x000002925E971D00, 16 bytes long.
 Data: <p&#146;&#151;^&#146;           > 70 92 97 5E 92 02 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x000002925E9712B0, 16 bytes long.
 Data: <&#224;l&#151;^&#146;           > E0 6C 97 5E 92 02 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000002925E976CE0, 40 bytes long.
 Data: <&#176; &#151;^&#146;   P ``&#146;   > B0 12 97 5E 92 02 00 00 50 14 60 60 92 02 00 00 
{300} normal block at 0x000002925E971FD0, 16 bytes long.
 Data: <P&#146;&#151;^&#146;           > 50 92 97 5E 92 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000002925E971F80, 16 bytes long.
 Data: <(&#146;&#151;^&#146;           > 28 92 97 5E 92 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002925E96EFA0, 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 0x000002925E971AD0, 16 bytes long.
 Data: < &#146;&#151;^&#146;           > 00 92 97 5E 92 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002925E979200, 992 bytes long.
 Data: <&#208; &#151;^&#146;   &#160;&#239;&#150;^&#146;   > D0 1A 97 5E 92 02 00 00 A0 EF 96 5E 92 02 00 00 
{132} normal block at 0x000002925E96EA00, 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 0x000002925E971EE0, 16 bytes long.
 Data: < H&#151;^&#146;           > 10 48 97 5E 92 02 00 00 00 00 00 00 00 00 00 00 
{130} normal block at 0x000002925E974810, 40 bytes long.
 Data: <&#224; &#151;^&#146;    &#234;&#150;^&#146;   > E0 1E 97 5E 92 02 00 00 00 EA 96 5E 92 02 00 00 
{109} normal block at 0x000002925E971C60, 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 0x000002925E95EFF0, 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 0x000002925E95ED20, 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 0x000002925E95ECD0, 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 0x000002925E95F950, 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 0x000002925E95F130, 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 0x000002925E95EF00, 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 0x000002925E95F270, 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 0x000002925E95F9A0, 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 0x000002925E95EEB0, 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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