Task 38678086

Name test_966-GPUGRID_TEST_ATM_40STEP_20261023-25-40-RND8701_0
Workunit 31619927
Created 26 Oct 2026, 16:19:50 UTC
Sent 26 Oct 2026, 16:19:52 UTC
Report deadline 31 Oct 2026, 16:19:52 UTC
Received 26 Oct 2026, 16:50:59 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 622627
Run time 25 min 43 sec
CPU time 22 min 54 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 20,317.22 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 728.33 MB
Peak swap size 9.93 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
13:25:17 (18932): wrapper (7.9.26016): starting
13:25:17 (18932): 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
13:25:18 (18932): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:25:18 (18932): 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\7\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\7\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
13:50:19 (18932): C:/Windows/system32/cmd.exe exited; CPU time 1374.750000
13:50:19 (18932): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 27328883 bytes.
Dumping objects ->
{3835223} normal block at 0x000001D7C08607D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835212} normal block at 0x000001D7C0860A00, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835201} normal block at 0x000001D7C0861090, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835190} normal block at 0x000001D7C0860BC0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835179} normal block at 0x000001D7C0861560, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835148} normal block at 0x000001D7C090B300, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835135} normal block at 0x000001D7BEC3CFA0, 8 bytes long.
 Data: <  &#188;&#190;&#215;   > 00 00 BC BE D7 01 00 00 
{3833977} normal block at 0x000001D7BEC3C910, 8 bytes long.
 Data: < &#232;&#134;&#192;&#215;   > 80 E8 86 C0 D7 01 00 00 
..\zip\boinc_zip.cpp(122) : {320} normal block at 0x000001D7BEC3D900, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x000001D7BEC36D60, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{304} normal block at 0x000001D7BEC44C70, 16 bytes long.
 Data: <&#232;U&#196;&#190;&#215;           > E8 55 C4 BE D7 01 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x000001D7BEC44400, 16 bytes long.
 Data: <&#192;U&#196;&#190;&#215;           > C0 55 C4 BE D7 01 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x000001D7BEC3E8C0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{301} normal block at 0x000001D7BEC446D0, 16 bytes long.
 Data: < U&#196;&#190;&#215;           > 98 55 C4 BE D7 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001D7BEC444A0, 16 bytes long.
 Data: <pU&#196;&#190;&#215;           > 70 55 C4 BE D7 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001D7BEC44680, 16 bytes long.
 Data: <HU&#196;&#190;&#215;           > 48 55 C4 BE D7 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001D7BEC44360, 16 bytes long.
 Data: < U&#196;&#190;&#215;           > 20 55 C4 BE D7 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001D7BEC3FAB0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{296} normal block at 0x000001D7BEC44630, 16 bytes long.
 Data: <&#168;&#252;&#194;&#190;&#215;           > A8 FC C2 BE D7 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001D7BEC3F400, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{294} normal block at 0x000001D7BEC44860, 16 bytes long.
 Data: < &#252;&#194;&#190;&#215;           > 80 FC C2 BE D7 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001D7BEC44590, 16 bytes long.
 Data: <X&#252;&#194;&#190;&#215;           > 58 FC C2 BE D7 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001D7BEC44DB0, 16 bytes long.
 Data: <0&#252;&#194;&#190;&#215;           > 30 FC C2 BE D7 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001D7BEC44D60, 16 bytes long.
 Data: < &#252;&#194;&#190;&#215;           > 08 FC C2 BE D7 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001D7BEC449F0, 16 bytes long.
 Data: <&#224;&#251;&#194;&#190;&#215;           > E0 FB C2 BE D7 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001D7BEC44540, 16 bytes long.
 Data: <&#184;&#251;&#194;&#190;&#215;           > B8 FB C2 BE D7 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001D7BEC3E860, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{286} normal block at 0x000001D7BEC44310, 16 bytes long.
 Data: < &#251;&#194;&#190;&#215;           > 90 FB C2 BE D7 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001D7BEC2FB90, 320 bytes long.
 Data: < C&#196;&#190;&#215;   `&#232;&#195;&#190;&#215;   > 10 43 C4 BE D7 01 00 00 60 E8 C3 BE D7 01 00 00 
{284} normal block at 0x000001D7BEC444F0, 16 bytes long.
 Data: < U&#196;&#190;&#215;           > 00 55 C4 BE D7 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001D7BEC449A0, 16 bytes long.
 Data: <&#216;T&#196;&#190;&#215;           > D8 54 C4 BE D7 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D7BEC3F3A0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{281} normal block at 0x000001D7BEC441D0, 16 bytes long.
 Data: <&#176;T&#196;&#190;&#215;           > B0 54 C4 BE D7 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D7BEC3EEC0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{279} normal block at 0x000001D7BEC445E0, 16 bytes long.
 Data: <&#248;S&#196;&#190;&#215;           > F8 53 C4 BE D7 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001D7BEC440E0, 16 bytes long.
 Data: <&#208;S&#196;&#190;&#215;           > D0 53 C4 BE D7 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001D7BEC44180, 16 bytes long.
 Data: <&#168;S&#196;&#190;&#215;           > A8 53 C4 BE D7 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001D7BEC44950, 16 bytes long.
 Data: < S&#196;&#190;&#215;           > 80 53 C4 BE D7 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001D7BEC44B30, 16 bytes long.
 Data: <XS&#196;&#190;&#215;           > 58 53 C4 BE D7 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001D7BEC44900, 16 bytes long.
 Data: <0S&#196;&#190;&#215;           > 30 53 C4 BE D7 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001D7BEC44130, 16 bytes long.
 Data: <&#240;&#248;&#195;&#190;&#215;           > F0 F8 C3 BE D7 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001D7BEC3F8F0, 40 bytes long.
 Data: <0A&#196;&#190;&#215;    &#179; &#192;&#215;   > 30 41 C4 BE D7 01 00 00 00 B3 90 C0 D7 01 00 00 
{270} normal block at 0x000001D7BEC443B0, 16 bytes long.
 Data: < S&#196;&#190;&#215;           > 10 53 C4 BE D7 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001D7BEC44BD0, 16 bytes long.
 Data: <&#232;R&#196;&#190;&#215;           > E8 52 C4 BE D7 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D7BEC3EAA0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{267} normal block at 0x000001D7BEC44A90, 16 bytes long.
 Data: <&#192;R&#196;&#190;&#215;           > C0 52 C4 BE D7 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D7BEC452C0, 992 bytes long.
 Data: < J&#196;&#190;&#215;   &#160;&#234;&#195;&#190;&#215;   > 90 4A C4 BE D7 01 00 00 A0 EA C3 BE D7 01 00 00 
{102} normal block at 0x000001D7BEC3EF80, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{101} normal block at 0x000001D7BEC3CC80, 16 bytes long.
 Data: < &#248;&#195;&#190;&#215;           > 10 F8 C3 BE D7 01 00 00 00 00 00 00 00 00 00 00 
{100} normal block at 0x000001D7BEC3F810, 40 bytes long.
 Data: < &#204;&#195;&#190;&#215;    &#239;&#195;&#190;&#215;   > 80 CC C3 BE D7 01 00 00 80 EF C3 BE D7 01 00 00 
{79} normal block at 0x000001D7BEC3C9B0, 16 bytes long.
 Data: < &#234;W&#167;&#247;           > 80 EA 57 A7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x000001D7BEC3C3C0, 16 bytes long.
 Data: <@&#233;W&#167;&#247;           > 40 E9 57 A7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x000001D7BEC3C550, 16 bytes long.
 Data: <&#248;WT&#167;&#247;           > F8 57 54 A7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x000001D7BEC3CD20, 16 bytes long.
 Data: <&#216;WT&#167;&#247;           > D8 57 54 A7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000001D7BEC3C4B0, 16 bytes long.
 Data: <P T&#167;&#247;           > 50 04 54 A7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001D7BEC3CDC0, 16 bytes long.
 Data: <0 T&#167;&#247;           > 30 04 54 A7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001D7BEC3CF00, 16 bytes long.
 Data: <&#224; T&#167;&#247;           > E0 02 54 A7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001D7BEC3CCD0, 16 bytes long.
 Data: <  T&#167;&#247;           > 10 04 54 A7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001D7BEC3C780, 16 bytes long.
 Data: <p T&#167;&#247;           > 70 04 54 A7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001D7BEC3C0F0, 16 bytes long.
 Data: < &#192;R&#167;&#247;           > 18 C0 52 A7 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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