Task 38683885

Name test_356-GPUGRID_TEST_ATM_40STEP_20261023-19-40-RND7656_0
Workunit 31625423
Created 27 Oct 2026, 13:47:57 UTC
Sent 27 Oct 2026, 13:48:05 UTC
Report deadline 1 Nov 2026, 13:48:05 UTC
Received 27 Oct 2026, 15:28:15 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 641051
Run time 31 min 22 sec
CPU time 28 min 57 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 53,456.43 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 747.07 MB
Peak swap size 13.04 GB
Peak disk usage 4.19 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
10:58:15 (16596): wrapper (7.9.26016): starting
10:58:15 (16596): 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
10:58:17 (16596): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:58:17 (16596): 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\31\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\31\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
11:27:37 (16596): C:/Windows/system32/cmd.exe exited; CPU time 1737.453125
11:27:37 (16596): 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: 38190811 bytes.
Dumping objects ->
{3835197} normal block at 0x000001CEC6023980, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835186} normal block at 0x000001CEC6023F30, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835175} normal block at 0x000001CEC6023EC0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835164} normal block at 0x000001CEC6023C90, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835153} normal block at 0x000001CEC6023C20, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835122} normal block at 0x000001CEC8319660, 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) : {3835109} normal block at 0x000001CEC601DA00, 8 bytes long.
 Data: <  &#250;&#197;&#206;   > 00 00 FA C5 CE 01 00 00 
{3833959} normal block at 0x000001CEC601E4A0, 8 bytes long.
 Data: <0 7&#200;&#206;   > 30 13 37 C8 CE 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001CEC60156A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001CEC601FB30, 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 0x000001CEC60247D0, 16 bytes long.
 Data: < W &#198;&#206;           > 98 57 02 C6 CE 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001CEC60245A0, 16 bytes long.
 Data: <pW &#198;&#206;           > 70 57 02 C6 CE 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001CEC601EA30, 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 0x000001CEC6024B90, 16 bytes long.
 Data: <HW &#198;&#206;           > 48 57 02 C6 CE 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001CEC6024EB0, 16 bytes long.
 Data: < W &#198;&#206;           > 20 57 02 C6 CE 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001CEC6024550, 16 bytes long.
 Data: <&#248;V &#198;&#206;           > F8 56 02 C6 CE 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001CEC60253B0, 16 bytes long.
 Data: <&#208;V &#198;&#206;           > D0 56 02 C6 CE 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001CEC6023D70, 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 0x000001CEC6025130, 16 bytes long.
 Data: <X&#224; &#198;&#206;           > 58 E0 00 C6 CE 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001CEC601EEB0, 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 0x000001CEC6025360, 16 bytes long.
 Data: <0&#224; &#198;&#206;           > 30 E0 00 C6 CE 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001CEC6024AF0, 16 bytes long.
 Data: < &#224; &#198;&#206;           > 08 E0 00 C6 CE 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001CEC6025220, 16 bytes long.
 Data: <&#224;&#223; &#198;&#206;           > E0 DF 00 C6 CE 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001CEC6024500, 16 bytes long.
 Data: <&#184;&#223; &#198;&#206;           > B8 DF 00 C6 CE 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001CEC6025400, 16 bytes long.
 Data: < &#223; &#198;&#206;           > 90 DF 00 C6 CE 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001CEC6024DC0, 16 bytes long.
 Data: <h&#223; &#198;&#206;           > 68 DF 00 C6 CE 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001CEC601F630, 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 0x000001CEC60252C0, 16 bytes long.
 Data: <@&#223; &#198;&#206;           > 40 DF 00 C6 CE 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001CEC600DF40, 320 bytes long.
 Data: <&#192;R &#198;&#206;   0&#246; &#198;&#206;   > C0 52 02 C6 CE 01 00 00 30 F6 01 C6 CE 01 00 00 
{275} normal block at 0x000001CEC6025270, 16 bytes long.
 Data: <&#176;V &#198;&#206;           > B0 56 02 C6 CE 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001CEC6025090, 16 bytes long.
 Data: < V &#198;&#206;           > 88 56 02 C6 CE 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001CEC601EAF0, 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 0x000001CEC6024870, 16 bytes long.
 Data: <`V &#198;&#206;           > 60 56 02 C6 CE 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001CEC601E9D0, 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 0x000001CEC60244B0, 16 bytes long.
 Data: <&#168;U &#198;&#206;           > A8 55 02 C6 CE 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001CEC60248C0, 16 bytes long.
 Data: < U &#198;&#206;           > 80 55 02 C6 CE 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001CEC6025310, 16 bytes long.
 Data: <XU &#198;&#206;           > 58 55 02 C6 CE 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001CEC60246E0, 16 bytes long.
 Data: <0U &#198;&#206;           > 30 55 02 C6 CE 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001CEC6024A00, 16 bytes long.
 Data: < U &#198;&#206;           > 08 55 02 C6 CE 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001CEC6024690, 16 bytes long.
 Data: <&#224;T &#198;&#206;           > E0 54 02 C6 CE 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001CEC6024D20, 16 bytes long.
 Data: < = &#198;&#206;           > 00 3D 02 C6 CE 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001CEC6023D00, 40 bytes long.
 Data: < M &#198;&#206;   `&#150;1&#200;&#206;   > 20 4D 02 C6 CE 01 00 00 60 96 31 C8 CE 01 00 00 
{261} normal block at 0x000001CEC60249B0, 16 bytes long.
 Data: <&#192;T &#198;&#206;           > C0 54 02 C6 CE 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001CEC6024D70, 16 bytes long.
 Data: < T &#198;&#206;           > 98 54 02 C6 CE 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001CEC601F3F0, 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 0x000001CEC6024F00, 16 bytes long.
 Data: <pT &#198;&#206;           > 70 54 02 C6 CE 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001CEC6025470, 992 bytes long.
 Data: < O &#198;&#206;   &#240;&#243; &#198;&#206;   > 00 4F 02 C6 CE 01 00 00 F0 F3 01 C6 CE 01 00 00 
{93} normal block at 0x000001CEC601F390, 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 0x000001CEC601DC80, 16 bytes long.
 Data: < &#194; &#198;&#206;           > 00 C2 00 C6 CE 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001CEC600C200, 40 bytes long.
 Data: < &#220; &#198;&#206;    &#243; &#198;&#206;   > 80 DC 01 C6 CE 01 00 00 90 F3 01 C6 CE 01 00 00 
{70} normal block at 0x000001CEC601E6D0, 16 bytes long.
 Data: < &#234;! &#246;           > 80 EA 21 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001CEC601E7C0, 16 bytes long.
 Data: <@&#233;! &#246;           > 40 E9 21 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001CEC601DE60, 16 bytes long.
 Data: <&#248;W  &#246;           > F8 57 1E 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001CEC601E1D0, 16 bytes long.
 Data: <&#216;W  &#246;           > D8 57 1E 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001CEC601E540, 16 bytes long.
 Data: <P   &#246;           > 50 04 1E 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001CEC601E5E0, 16 bytes long.
 Data: <0   &#246;           > 30 04 1E 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001CEC601DB40, 16 bytes long.
 Data: <&#224;   &#246;           > E0 02 1E 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001CEC601E680, 16 bytes long.
 Data: <    &#246;           > 10 04 1E 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001CEC601E180, 16 bytes long.
 Data: <p   &#246;           > 70 04 1E 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001CEC601D9B0, 16 bytes long.
 Data: < &#192;  &#246;           > 18 C0 1C 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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