Task 38685028

Name test_676-GPUGRID_TEST_ATM_40STEP_20261023-20-40-RND3088_0
Workunit 31626517
Created 27 Oct 2026, 19:03:22 UTC
Sent 27 Oct 2026, 19:03:26 UTC
Report deadline 1 Nov 2026, 19:03:26 UTC
Received 27 Oct 2026, 20:05:51 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 618813
Run time 30 min 21 sec
CPU time 29 min 24 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 86,019.63 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 727.57 MB
Peak swap size 13.19 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
15:36:00 (65072): wrapper (7.9.26016): starting
15:36:00 (65072): 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
15:36:01 (65072): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:36:01 (65072): 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
16:05:31 (65072): C:/Windows/system32/cmd.exe exited; CPU time 1764.250000
16:05:31 (65072): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 55602809 bytes.
Dumping objects ->
{3835426} normal block at 0x0000018BE4A7D640, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835415} normal block at 0x0000018BE4A7DC60, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835404} normal block at 0x0000018BE4A7DCD0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835393} normal block at 0x0000018BE4A7D720, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835382} normal block at 0x0000018BE4A7DBF0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835351} normal block at 0x0000018BE65D0C50, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835340} normal block at 0x0000018BE4AC04A0, 140 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) : {3835337} normal block at 0x0000018BE4A4C6C0, 8 bytes long.
 Data: <  &#158;&#228;&#139;   > 00 00 9E E4 8B 01 00 00 
{3834683} normal block at 0x0000018BE4AC0640, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3834035} normal block at 0x0000018BE4A4CE90, 8 bytes long.
 Data: <&#160;&#139;w&#230;&#139;   > A0 8B 77 E6 8B 01 00 00 
..\zip\boinc_zip.cpp(122) : {349} normal block at 0x0000018BE4A3DE70, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{334} normal block at 0x0000018BE4A44A00, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{333} normal block at 0x0000018BE4A5ADA0, 16 bytes long.
 Data: <x&#180;&#165;&#228;&#139;           > 78 B4 A5 E4 8B 01 00 00 00 00 00 00 00 00 00 00 
{332} normal block at 0x0000018BE4A5AA80, 16 bytes long.
 Data: <P&#180;&#165;&#228;&#139;           > 50 B4 A5 E4 8B 01 00 00 00 00 00 00 00 00 00 00 
{331} normal block at 0x0000018BE4A59B30, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{330} normal block at 0x0000018BE4A5AA30, 16 bytes long.
 Data: <(&#180;&#165;&#228;&#139;           > 28 B4 A5 E4 8B 01 00 00 00 00 00 00 00 00 00 00 
{329} normal block at 0x0000018BE4A5A940, 16 bytes long.
 Data: < &#180;&#165;&#228;&#139;           > 00 B4 A5 E4 8B 01 00 00 00 00 00 00 00 00 00 00 
{328} normal block at 0x0000018BE4A59FE0, 16 bytes long.
 Data: <&#216;&#179;&#165;&#228;&#139;           > D8 B3 A5 E4 8B 01 00 00 00 00 00 00 00 00 00 00 
{327} normal block at 0x0000018BE4A5A530, 16 bytes long.
 Data: <&#176;&#179;&#165;&#228;&#139;           > B0 B3 A5 E4 8B 01 00 00 00 00 00 00 00 00 00 00 
{326} normal block at 0x0000018BE4A58AB0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{325} normal block at 0x0000018BE4A5A850, 16 bytes long.
 Data: <X &#164;&#228;&#139;           > 58 1E A4 E4 8B 01 00 00 00 00 00 00 00 00 00 00 
{324} normal block at 0x0000018BE4A59710, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{323} normal block at 0x0000018BE4A5AD50, 16 bytes long.
 Data: <0 &#164;&#228;&#139;           > 30 1E A4 E4 8B 01 00 00 00 00 00 00 00 00 00 00 
{321} normal block at 0x0000018BE4A5A9E0, 16 bytes long.
 Data: <  &#164;&#228;&#139;           > 08 1E A4 E4 8B 01 00 00 00 00 00 00 00 00 00 00 
{320} normal block at 0x0000018BE4A5A7B0, 16 bytes long.
 Data: <&#224; &#164;&#228;&#139;           > E0 1D A4 E4 8B 01 00 00 00 00 00 00 00 00 00 00 
{319} normal block at 0x0000018BE4A5A4E0, 16 bytes long.
 Data: <&#184; &#164;&#228;&#139;           > B8 1D A4 E4 8B 01 00 00 00 00 00 00 00 00 00 00 
{318} normal block at 0x0000018BE4A5A490, 16 bytes long.
 Data: <  &#164;&#228;&#139;           > 90 1D A4 E4 8B 01 00 00 00 00 00 00 00 00 00 00 
{317} normal block at 0x0000018BE4A5AE90, 16 bytes long.
 Data: <h &#164;&#228;&#139;           > 68 1D A4 E4 8B 01 00 00 00 00 00 00 00 00 00 00 
{316} normal block at 0x0000018BE4A596B0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{315} normal block at 0x0000018BE4A5A030, 16 bytes long.
 Data: <@ &#164;&#228;&#139;           > 40 1D A4 E4 8B 01 00 00 00 00 00 00 00 00 00 00 
{314} normal block at 0x0000018BE4A41D40, 320 bytes long.
 Data: <0&#160;&#165;&#228;&#139;   &#176;&#150;&#165;&#228;&#139;   > 30 A0 A5 E4 8B 01 00 00 B0 96 A5 E4 8B 01 00 00 
{313} normal block at 0x0000018BE4A5A710, 16 bytes long.
 Data: < &#179;&#165;&#228;&#139;           > 90 B3 A5 E4 8B 01 00 00 00 00 00 00 00 00 00 00 
{312} normal block at 0x0000018BE4A5A670, 16 bytes long.
 Data: <h&#179;&#165;&#228;&#139;           > 68 B3 A5 E4 8B 01 00 00 00 00 00 00 00 00 00 00 
{311} normal block at 0x0000018BE4A594D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{310} normal block at 0x0000018BE4A5AC60, 16 bytes long.
 Data: <@&#179;&#165;&#228;&#139;           > 40 B3 A5 E4 8B 01 00 00 00 00 00 00 00 00 00 00 
{309} normal block at 0x0000018BE4A59AD0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{308} normal block at 0x0000018BE4A5A620, 16 bytes long.
 Data: < &#178;&#165;&#228;&#139;           > 88 B2 A5 E4 8B 01 00 00 00 00 00 00 00 00 00 00 
{307} normal block at 0x0000018BE4A5A8F0, 16 bytes long.
 Data: <`&#178;&#165;&#228;&#139;           > 60 B2 A5 E4 8B 01 00 00 00 00 00 00 00 00 00 00 
{306} normal block at 0x0000018BE4A5A6C0, 16 bytes long.
 Data: <8&#178;&#165;&#228;&#139;           > 38 B2 A5 E4 8B 01 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x0000018BE4A5AC10, 16 bytes long.
 Data: < &#178;&#165;&#228;&#139;           > 10 B2 A5 E4 8B 01 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x0000018BE4A5A990, 16 bytes long.
 Data: <&#232;&#177;&#165;&#228;&#139;           > E8 B1 A5 E4 8B 01 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x0000018BE4A5ABC0, 16 bytes long.
 Data: <&#192;&#177;&#165;&#228;&#139;           > C0 B1 A5 E4 8B 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000018BE4A5AD00, 16 bytes long.
 Data: <0&#135;&#165;&#228;&#139;           > 30 87 A5 E4 8B 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000018BE4A58730, 40 bytes long.
 Data: < &#173;&#165;&#228;&#139;   P ]&#230;&#139;   > 00 AD A5 E4 8B 01 00 00 50 0C 5D E6 8B 01 00 00 
{299} normal block at 0x0000018BE4A5A5D0, 16 bytes long.
 Data: <&#160;&#177;&#165;&#228;&#139;           > A0 B1 A5 E4 8B 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000018BE4A5AB70, 16 bytes long.
 Data: <x&#177;&#165;&#228;&#139;           > 78 B1 A5 E4 8B 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000018BE4A59050, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{296} normal block at 0x0000018BE4A5A440, 16 bytes long.
 Data: <P&#177;&#165;&#228;&#139;           > 50 B1 A5 E4 8B 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000018BE4A5B150, 992 bytes long.
 Data: <@&#164;&#165;&#228;&#139;   P &#165;&#228;&#139;   > 40 A4 A5 E4 8B 01 00 00 50 90 A5 E4 8B 01 00 00 
{131} normal block at 0x0000018BE4A59590, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{130} normal block at 0x0000018BE4A4D250, 16 bytes long.
 Data: < &#132;&#165;&#228;&#139;           > 90 84 A5 E4 8B 01 00 00 00 00 00 00 00 00 00 00 
{129} normal block at 0x0000018BE4A58490, 40 bytes long.
 Data: <P&#210;&#164;&#228;&#139;    &#149;&#165;&#228;&#139;   > 50 D2 A4 E4 8B 01 00 00 90 95 A5 E4 8B 01 00 00 
{108} normal block at 0x0000018BE4A4C530, 16 bytes long.
 Data: < &#234;&#251;C&#246;           > 80 EA FB 43 F6 7F 00 00 00 00 00 00 00 00 00 00 
{107} normal block at 0x0000018BE4A4CC10, 16 bytes long.
 Data: <@&#233;&#251;C&#246;           > 40 E9 FB 43 F6 7F 00 00 00 00 00 00 00 00 00 00 
{106} normal block at 0x0000018BE4A4CD00, 16 bytes long.
 Data: <&#248;W&#248;C&#246;           > F8 57 F8 43 F6 7F 00 00 00 00 00 00 00 00 00 00 
{105} normal block at 0x0000018BE4A4CCB0, 16 bytes long.
 Data: <&#216;W&#248;C&#246;           > D8 57 F8 43 F6 7F 00 00 00 00 00 00 00 00 00 00 
{104} normal block at 0x0000018BE4A4CDF0, 16 bytes long.
 Data: <P &#248;C&#246;           > 50 04 F8 43 F6 7F 00 00 00 00 00 00 00 00 00 00 
{103} normal block at 0x0000018BE4A4D1B0, 16 bytes long.
 Data: <0 &#248;C&#246;           > 30 04 F8 43 F6 7F 00 00 00 00 00 00 00 00 00 00 
{102} normal block at 0x0000018BE4A4C760, 16 bytes long.
 Data: <&#224; &#248;C&#246;           > E0 02 F8 43 F6 7F 00 00 00 00 00 00 00 00 00 00 
{101} normal block at 0x0000018BE4A4CF80, 16 bytes long.
 Data: <  &#248;C&#246;           > 10 04 F8 43 F6 7F 00 00 00 00 00 00 00 00 00 00 
{100} normal block at 0x0000018BE4A4CBC0, 16 bytes long.
 Data: <p &#248;C&#246;           > 70 04 F8 43 F6 7F 00 00 00 00 00 00 00 00 00 00 
{99} normal block at 0x0000018BE4A4CA80, 16 bytes long.
 Data: < &#192;&#246;C&#246;           > 18 C0 F6 43 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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