Task 38658157

Name test_448-GPUGRID_TEST_ATM_2STEP_20261024-1-2-RND2804_0
Workunit 31601757
Created 24 Oct 2026, 12:23:33 UTC
Sent 24 Oct 2026, 12:31:10 UTC
Report deadline 29 Oct 2026, 12:31:10 UTC
Received 24 Oct 2026, 14:04:05 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648105
Run time 41 min 10 sec
CPU time 39 min 46 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 6,806.17 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 663.83 MB
Peak swap size 2.96 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.13</core_client_version>
<![CDATA[
<stderr_txt>
09:19:31 (39828): wrapper (7.9.26016): starting
09:19:31 (39828): 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
09:19:43 (39828): Library/usr/bin/tar.exe exited; CPU time 0.171875
09:19:43 (39828): 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\1\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\1\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
10:03:40 (39828): C:/Windows/system32/cmd.exe exited; CPU time 2386.203125
10:03:40 (39828): 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: 63540633 bytes.
Dumping objects ->
{3835277} normal block at 0x000002980BB9D570, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835266} normal block at 0x000002980BB9CFC0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835255} normal block at 0x000002980BB9D500, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835244} normal block at 0x000002980BB9C7E0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835233} normal block at 0x000002980BB9C770, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835202} normal block at 0x000002980D8AD180, 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) : {3835189} normal block at 0x000002980BB6C4E0, 8 bytes long.
 Data: <  &#249;     > 00 00 F9 0B 98 02 00 00 
{3833987} normal block at 0x000002980BB6C620, 8 bytes long.
 Data: <&#208;&#220;v     > D0 DC 76 0D 98 02 00 00 
..\zip\boinc_zip.cpp(122) : {325} normal block at 0x000002980BB737F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{310} normal block at 0x000002980BB66F50, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{309} normal block at 0x000002980BB78480, 16 bytes long.
 Data: <(&#149;&#183;             > 28 95 B7 0B 98 02 00 00 00 00 00 00 00 00 00 00 
{308} normal block at 0x000002980BB78250, 16 bytes long.
 Data: < &#149;&#183;             > 00 95 B7 0B 98 02 00 00 00 00 00 00 00 00 00 00 
{307} normal block at 0x000002980BB71D40, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{306} normal block at 0x000002980BB77E40, 16 bytes long.
 Data: <&#216;&#148;&#183;             > D8 94 B7 0B 98 02 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x000002980BB781B0, 16 bytes long.
 Data: <&#176;&#148;&#183;             > B0 94 B7 0B 98 02 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x000002980BB784D0, 16 bytes long.
 Data: < &#148;&#183;             > 88 94 B7 0B 98 02 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x000002980BB78D90, 16 bytes long.
 Data: <`&#148;&#183;             > 60 94 B7 0B 98 02 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x000002980BB74C10, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{301} normal block at 0x000002980BB78110, 16 bytes long.
 Data: <&#216;&#177;&#182;             > D8 B1 B6 0B 98 02 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000002980BB71A40, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{299} normal block at 0x000002980BB78930, 16 bytes long.
 Data: <&#176;&#177;&#182;             > B0 B1 B6 0B 98 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002980BB78CF0, 16 bytes long.
 Data: < &#177;&#182;             > 88 B1 B6 0B 98 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002980BB78B10, 16 bytes long.
 Data: <`&#177;&#182;             > 60 B1 B6 0B 98 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002980BB78070, 16 bytes long.
 Data: <8&#177;&#182;             > 38 B1 B6 0B 98 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002980BB787F0, 16 bytes long.
 Data: < &#177;&#182;             > 10 B1 B6 0B 98 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002980BB788E0, 16 bytes long.
 Data: <&#232;&#176;&#182;             > E8 B0 B6 0B 98 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002980BB71260, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{291} normal block at 0x000002980BB78C00, 16 bytes long.
 Data: <&#192;&#176;&#182;             > C0 B0 B6 0B 98 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002980BB6B0C0, 320 bytes long.
 Data: < &#140;&#183;     ` &#183;     > 00 8C B7 0B 98 02 00 00 60 12 B7 0B 98 02 00 00 
{289} normal block at 0x000002980BB77FD0, 16 bytes long.
 Data: <@&#148;&#183;             > 40 94 B7 0B 98 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002980BB78750, 16 bytes long.
 Data: < &#148;&#183;             > 18 94 B7 0B 98 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002980BB71800, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{286} normal block at 0x000002980BB78AC0, 16 bytes long.
 Data: <&#240;&#147;&#183;             > F0 93 B7 0B 98 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002980BB71EC0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{284} normal block at 0x000002980BB78340, 16 bytes long.
 Data: <8&#147;&#183;             > 38 93 B7 0B 98 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002980BB78660, 16 bytes long.
 Data: < &#147;&#183;             > 10 93 B7 0B 98 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002980BB78020, 16 bytes long.
 Data: <&#232;&#146;&#183;             > E8 92 B7 0B 98 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002980BB78CA0, 16 bytes long.
 Data: <&#192;&#146;&#183;             > C0 92 B7 0B 98 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002980BB789D0, 16 bytes long.
 Data: < &#146;&#183;             > 98 92 B7 0B 98 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002980BB78980, 16 bytes long.
 Data: <p&#146;&#183;             > 70 92 B7 0B 98 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002980BB78A70, 16 bytes long.
 Data: <&#224;I&#183;             > E0 49 B7 0B 98 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002980BB749E0, 40 bytes long.
 Data: <p&#138;&#183;      &#209;&#138;     > 70 8A B7 0B 98 02 00 00 80 D1 8A 0D 98 02 00 00 
{275} normal block at 0x000002980BB78A20, 16 bytes long.
 Data: <P&#146;&#183;             > 50 92 B7 0B 98 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002980BB77F30, 16 bytes long.
 Data: <(&#146;&#183;             > 28 92 B7 0B 98 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002980BB71E00, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{272} normal block at 0x000002980BB78700, 16 bytes long.
 Data: < &#146;&#183;             > 00 92 B7 0B 98 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002980BB79200, 992 bytes long.
 Data: < &#135;&#183;       &#183;     > 00 87 B7 0B 98 02 00 00 00 1E B7 0B 98 02 00 00 
{107} normal block at 0x000002980BB717A0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{106} normal block at 0x000002980BB6CC60, 16 bytes long.
 Data: <pI&#183;             > 70 49 B7 0B 98 02 00 00 00 00 00 00 00 00 00 00 
{105} normal block at 0x000002980BB74970, 40 bytes long.
 Data: <`&#204;&#182;     &#160; &#183;     > 60 CC B6 0B 98 02 00 00 A0 17 B7 0B 98 02 00 00 
{84} normal block at 0x000002980BB6CC10, 16 bytes long.
 Data: < &#234;&#145;k&#247;           > 80 EA 91 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x000002980BB6D2F0, 16 bytes long.
 Data: <@&#233;&#145;k&#247;           > 40 E9 91 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x000002980BB6C8F0, 16 bytes long.
 Data: <&#248;W&#142;k&#247;           > F8 57 8E 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{81} normal block at 0x000002980BB6C530, 16 bytes long.
 Data: <&#216;W&#142;k&#247;           > D8 57 8E 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{80} normal block at 0x000002980BB6D070, 16 bytes long.
 Data: <P &#142;k&#247;           > 50 04 8E 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{79} normal block at 0x000002980BB6D200, 16 bytes long.
 Data: <0 &#142;k&#247;           > 30 04 8E 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x000002980BB6C940, 16 bytes long.
 Data: <&#224; &#142;k&#247;           > E0 02 8E 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x000002980BB6D1B0, 16 bytes long.
 Data: <  &#142;k&#247;           > 10 04 8E 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x000002980BB6C850, 16 bytes long.
 Data: <p &#142;k&#247;           > 70 04 8E 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000002980BB6D250, 16 bytes long.
 Data: < &#192;&#140;k&#247;           > 18 C0 8C 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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