Task 38662118

Name test_418-GPUGRID_TEST_ATM_40STEP_20261023-8-40-RND4514_2
Workunit 31605302
Created 24 Oct 2026, 17:58:25 UTC
Sent 24 Oct 2026, 17:58:45 UTC
Report deadline 29 Oct 2026, 17:58:45 UTC
Received 24 Oct 2026, 22:42:02 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 642350
Run time 30 min 12 sec
CPU time 28 min 8 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 16,408.10 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 729.80 MB
Peak swap size 9.89 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
13:25:03 (409312): wrapper (7.9.26016): starting
13:25:03 (409312): 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
13:25:04 (409312): Library/usr/bin/tar.exe exited; CPU time 0.031250
13:25:04 (409312): 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
13:53:57 (409312): C:/Windows/system32/cmd.exe exited; CPU time 1688.875000
13:53:57 (409312): 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: 38065059 bytes.
Dumping objects ->
{3835248} normal block at 0x000001AC43995FC0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835237} normal block at 0x000001AC439965E0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835226} normal block at 0x000001AC43996570, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835215} normal block at 0x000001AC43996650, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835204} normal block at 0x000001AC439962D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835173} normal block at 0x000001AC4582E460, 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) : {3835160} normal block at 0x000001AC4396BE30, 8 bytes long.
 Data: <  ME&#172;   > 00 00 4D 45 AC 01 00 00 
{3833959} normal block at 0x000001AC4396B200, 8 bytes long.
 Data: < &#155; E&#172;   > 80 9B 90 45 AC 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001AC4394B260, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001AC4394C690, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x000001AC4396BB10, 16 bytes long.
 Data: < &#197;&#150;C&#172;           > 88 C5 96 43 AC 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001AC4396BA20, 16 bytes long.
 Data: <`&#197;&#150;C&#172;           > 60 C5 96 43 AC 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001AC4396D0F0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000001AC4396B9D0, 16 bytes long.
 Data: <8&#197;&#150;C&#172;           > 38 C5 96 43 AC 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001AC4396B750, 16 bytes long.
 Data: < &#197;&#150;C&#172;           > 10 C5 96 43 AC 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001AC4396B660, 16 bytes long.
 Data: <&#232;&#196;&#150;C&#172;           > E8 C4 96 43 AC 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001AC4396BBB0, 16 bytes long.
 Data: <&#192;&#196;&#150;C&#172;           > C0 C4 96 43 AC 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001AC439659A0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000001AC4396BD90, 16 bytes long.
 Data: <&#232;&#229;&#147;C&#172;           > E8 E5 93 43 AC 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001AC4396C9D0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000001AC4396BE80, 16 bytes long.
 Data: <&#192;&#229;&#147;C&#172;           > C0 E5 93 43 AC 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001AC4396B0C0, 16 bytes long.
 Data: < &#229;&#147;C&#172;           > 98 E5 93 43 AC 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001AC4396B980, 16 bytes long.
 Data: <p&#229;&#147;C&#172;           > 70 E5 93 43 AC 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001AC4396B700, 16 bytes long.
 Data: <H&#229;&#147;C&#172;           > 48 E5 93 43 AC 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001AC4396B8E0, 16 bytes long.
 Data: < &#229;&#147;C&#172;           > 20 E5 93 43 AC 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001AC4396BB60, 16 bytes long.
 Data: <&#248;&#228;&#147;C&#172;           > F8 E4 93 43 AC 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001AC4396C790, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x000001AC4396B890, 16 bytes long.
 Data: <&#208;&#228;&#147;C&#172;           > D0 E4 93 43 AC 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001AC4393E4D0, 320 bytes long.
 Data: < &#184;&#150;C&#172;    &#199;&#150;C&#172;   > 90 B8 96 43 AC 01 00 00 90 C7 96 43 AC 01 00 00 
{275} normal block at 0x000001AC4396B070, 16 bytes long.
 Data: <&#160;&#196;&#150;C&#172;           > A0 C4 96 43 AC 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001AC4396B3E0, 16 bytes long.
 Data: <x&#196;&#150;C&#172;           > 78 C4 96 43 AC 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001AC4396C970, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000001AC4396BAC0, 16 bytes long.
 Data: <P&#196;&#150;C&#172;           > 50 C4 96 43 AC 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001AC4396D210, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000001AC4396BD40, 16 bytes long.
 Data: < &#195;&#150;C&#172;           > 98 C3 96 43 AC 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001AC4396B7A0, 16 bytes long.
 Data: <p&#195;&#150;C&#172;           > 70 C3 96 43 AC 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001AC4396B7F0, 16 bytes long.
 Data: <H&#195;&#150;C&#172;           > 48 C3 96 43 AC 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001AC4396B250, 16 bytes long.
 Data: < &#195;&#150;C&#172;           > 20 C3 96 43 AC 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001AC4396BFC0, 16 bytes long.
 Data: <&#248;&#194;&#150;C&#172;           > F8 C2 96 43 AC 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001AC4396B930, 16 bytes long.
 Data: <&#208;&#194;&#150;C&#172;           > D0 C2 96 43 AC 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001AC4396B520, 16 bytes long.
 Data: <&#208;[&#150;C&#172;           > D0 5B 96 43 AC 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001AC43965BD0, 40 bytes long.
 Data: < &#181;&#150;C&#172;   `&#228;&#130;E&#172;   > 20 B5 96 43 AC 01 00 00 60 E4 82 45 AC 01 00 00 
{261} normal block at 0x000001AC4396B390, 16 bytes long.
 Data: <&#176;&#194;&#150;C&#172;           > B0 C2 96 43 AC 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001AC4396BCA0, 16 bytes long.
 Data: < &#194;&#150;C&#172;           > 88 C2 96 43 AC 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001AC43953620, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000001AC4396BDE0, 16 bytes long.
 Data: <`&#194;&#150;C&#172;           > 60 C2 96 43 AC 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001AC4396C260, 992 bytes long.
 Data: <&#224;&#189;&#150;C&#172;    6&#149;C&#172;   > E0 BD 96 43 AC 01 00 00 20 36 95 43 AC 01 00 00 
{93} normal block at 0x000001AC43953200, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000001AC43959080, 16 bytes long.
 Data: <&#240;Z&#150;C&#172;           > F0 5A 96 43 AC 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001AC43965AF0, 40 bytes long.
 Data: <  &#149;C&#172;    2&#149;C&#172;   > 80 90 95 43 AC 01 00 00 00 32 95 43 AC 01 00 00 
{70} normal block at 0x000001AC43958DB0, 16 bytes long.
 Data: < &#234;&#255;&#154;&#246;           > 80 EA FF 9A F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001AC43959D00, 16 bytes long.
 Data: <@&#233;&#255;&#154;&#246;           > 40 E9 FF 9A F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001AC43959C60, 16 bytes long.
 Data: <&#248;W&#252;&#154;&#246;           > F8 57 FC 9A F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001AC43959800, 16 bytes long.
 Data: <&#216;W&#252;&#154;&#246;           > D8 57 FC 9A F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001AC439597B0, 16 bytes long.
 Data: <P &#252;&#154;&#246;           > 50 04 FC 9A F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001AC43959C10, 16 bytes long.
 Data: <0 &#252;&#154;&#246;           > 30 04 FC 9A F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001AC43959990, 16 bytes long.
 Data: <&#224; &#252;&#154;&#246;           > E0 02 FC 9A F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001AC43959760, 16 bytes long.
 Data: <  &#252;&#154;&#246;           > 10 04 FC 9A F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001AC43959940, 16 bytes long.
 Data: <p &#252;&#154;&#246;           > 70 04 FC 9A F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001AC43959BC0, 16 bytes long.
 Data: < &#192;&#250;&#154;&#246;           > 18 C0 FA 9A F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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