Task 38658324

Name test_578-GPUGRID_TEST_ATM_2STEP_20261024-0-2-RND5224_1
Workunit 31601062
Created 24 Oct 2026, 12:33:06 UTC
Sent 24 Oct 2026, 13:19:44 UTC
Report deadline 29 Oct 2026, 13:19:44 UTC
Received 24 Oct 2026, 15:38:58 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 654147
Run time 34 min 7 sec
CPU time 31 min 5 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 7,069.21 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 691.39 MB
Peak swap size 5.26 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
17:03:13 (7884): wrapper (7.9.26016): starting
17:03:13 (7884): 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
17:03:15 (7884): Library/usr/bin/tar.exe exited; CPU time 0.015625
17:03:15 (7884): 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
17:36:03 (7884): C:/Windows/system32/cmd.exe exited; CPU time 1865.562500
17:36:03 (7884): 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: 32018335 bytes.
Dumping objects ->
{3835197} normal block at 0x000001F70C5FC2D0, 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 0x000001F70C5FC570, 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 0x000001F70C5A4A90, 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 0x000001F70C5A4A20, 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 0x000001F70C5A4940, 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 0x000001F70E17A280, 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 0x000001F70C59FB10, 8 bytes long.
 Data: <  &#146; &#247;   > 00 00 92 0C F7 01 00 00 
{3833959} normal block at 0x000001F70C5A0010, 8 bytes long.
 Data: < d  &#247;   > 20 64 1D 0E F7 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001F70C59E880, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001F70C596210, 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 0x000001F70C5A53C0, 16 bytes long.
 Data: <&#216;cZ &#247;           > D8 63 5A 0C F7 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001F70C5A5230, 16 bytes long.
 Data: <&#176;cZ &#247;           > B0 63 5A 0C F7 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001F70C5A0F60, 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 0x000001F70C5A57D0, 16 bytes long.
 Data: < cZ &#247;           > 88 63 5A 0C F7 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001F70C5A5A50, 16 bytes long.
 Data: <`cZ &#247;           > 60 63 5A 0C F7 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001F70C5A5E60, 16 bytes long.
 Data: <8cZ &#247;           > 38 63 5A 0C F7 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001F70C5A52D0, 16 bytes long.
 Data: < cZ &#247;           > 10 63 5A 0C F7 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001F70C5A49B0, 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 0x000001F70C5A56E0, 16 bytes long.
 Data: <  Y &#247;           > 88 8D 59 0C F7 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001F70C5A0720, 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 0x000001F70C5A5E10, 16 bytes long.
 Data: <` Y &#247;           > 60 8D 59 0C F7 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001F70C5A5B90, 16 bytes long.
 Data: <8 Y &#247;           > 38 8D 59 0C F7 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F70C5A50F0, 16 bytes long.
 Data: <  Y &#247;           > 10 8D 59 0C F7 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F70C5A5AA0, 16 bytes long.
 Data: <&#232;&#140;Y &#247;           > E8 8C 59 0C F7 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001F70C5A5BE0, 16 bytes long.
 Data: <&#192;&#140;Y &#247;           > C0 8C 59 0C F7 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001F70C5A5690, 16 bytes long.
 Data: < &#140;Y &#247;           > 98 8C 59 0C F7 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001F70C5A0DE0, 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 0x000001F70C5A5780, 16 bytes long.
 Data: <p&#140;Y &#247;           > 70 8C 59 0C F7 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001F70C598C70, 320 bytes long.
 Data: < WZ &#247;   &#224; Z &#247;   > 80 57 5A 0C F7 01 00 00 E0 0D 5A 0C F7 01 00 00 
{275} normal block at 0x000001F70C5A5F50, 16 bytes long.
 Data: <&#240;bZ &#247;           > F0 62 5A 0C F7 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001F70C5A5DC0, 16 bytes long.
 Data: <&#200;bZ &#247;           > C8 62 5A 0C F7 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001F70C5A1020, 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 0x000001F70C5A6040, 16 bytes long.
 Data: <&#160;bZ &#247;           > A0 62 5A 0C F7 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001F70C5A0CC0, 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 0x000001F70C5A5820, 16 bytes long.
 Data: <&#232;aZ &#247;           > E8 61 5A 0C F7 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001F70C5A54B0, 16 bytes long.
 Data: <&#192;aZ &#247;           > C0 61 5A 0C F7 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001F70C5A5460, 16 bytes long.
 Data: < aZ &#247;           > 98 61 5A 0C F7 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001F70C5A5D70, 16 bytes long.
 Data: <paZ &#247;           > 70 61 5A 0C F7 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001F70C5A5320, 16 bytes long.
 Data: <HaZ &#247;           > 48 61 5A 0C F7 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001F70C5A5280, 16 bytes long.
 Data: < aZ &#247;           > 20 61 5A 0C F7 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001F70C5A5550, 16 bytes long.
 Data: <`HZ &#247;           > 60 48 5A 0C F7 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001F70C5A4860, 40 bytes long.
 Data: <PUZ &#247;    &#162;  &#247;   > 50 55 5A 0C F7 01 00 00 80 A2 17 0E F7 01 00 00 
{261} normal block at 0x000001F70C5A5370, 16 bytes long.
 Data: < aZ &#247;           > 00 61 5A 0C F7 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001F70C5A5A00, 16 bytes long.
 Data: <&#216;`Z &#247;           > D8 60 5A 0C F7 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001F70C5A0A80, 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 0x000001F70C5A59B0, 16 bytes long.
 Data: <&#176;`Z &#247;           > B0 60 5A 0C F7 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001F70C5A60B0, 992 bytes long.
 Data: <&#176;YZ &#247;     Z &#247;   > B0 59 5A 0C F7 01 00 00 80 0A 5A 0C F7 01 00 00 
{93} normal block at 0x000001F70C5A0BA0, 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 0x000001F70C5A0290, 16 bytes long.
 Data: <&#224;&#228;X &#247;           > E0 E4 58 0C F7 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001F70C58E4E0, 40 bytes long.
 Data: <  Z &#247;   &#160; Z &#247;   > 90 02 5A 0C F7 01 00 00 A0 0B 5A 0C F7 01 00 00 
{70} normal block at 0x000001F70C59F840, 16 bytes long.
 Data: < &#234;&#198;b&#247;           > 80 EA C6 62 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001F70C5A03D0, 16 bytes long.
 Data: <@&#233;&#198;b&#247;           > 40 E9 C6 62 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001F70C59FCA0, 16 bytes long.
 Data: <&#248;W&#195;b&#247;           > F8 57 C3 62 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001F70C59FB60, 16 bytes long.
 Data: <&#216;W&#195;b&#247;           > D8 57 C3 62 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001F70C59F570, 16 bytes long.
 Data: <P &#195;b&#247;           > 50 04 C3 62 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001F70C5A01F0, 16 bytes long.
 Data: <0 &#195;b&#247;           > 30 04 C3 62 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001F70C5A0100, 16 bytes long.
 Data: <&#224; &#195;b&#247;           > E0 02 C3 62 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001F70C59F7F0, 16 bytes long.
 Data: <  &#195;b&#247;           > 10 04 C3 62 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001F70C5A01A0, 16 bytes long.
 Data: <p &#195;b&#247;           > 70 04 C3 62 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001F70C59FD90, 16 bytes long.
 Data: < &#192;&#193;b&#247;           > 18 C0 C1 62 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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