Task 38668156

Name test_409-GPUGRID_TEST_ATM_40STEP_20261023-12-40-RND8877_0
Workunit 31610713
Created 25 Oct 2026, 10:50:37 UTC
Sent 25 Oct 2026, 10:50:42 UTC
Report deadline 30 Oct 2026, 10:50:42 UTC
Received 25 Oct 2026, 11:22:22 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652004
Run time 28 min 26 sec
CPU time 26 min 52 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 48,740.91 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 729.64 MB
Peak swap size 13.01 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
04:54:17 (26832): wrapper (7.9.26016): starting
04:54:17 (26832): 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
04:54:19 (26832): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:54:19 (26832): 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
05:21:41 (26832): C:/Windows/system32/cmd.exe exited; CPU time 1612.859375
05:21:41 (26832): 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: 9760831 bytes.
Dumping objects ->
{3835257} normal block at 0x000001D71BEC4440, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835246} normal block at 0x000001D71BEC48A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835235} normal block at 0x000001D71BEC4B40, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835224} normal block at 0x000001D71BEC4AD0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835213} normal block at 0x000001D71BEC4590, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835182} normal block at 0x000001D71DB34B70, 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) : {3835169} normal block at 0x000001D71BEBEDD0, 8 bytes long.
 Data: <  &#232; &#215;   > 00 00 E8 1B D7 01 00 00 
{3833955} normal block at 0x000001D71BEBE740, 8 bytes long.
 Data: < &#174;&#238; &#215;   > 20 AE EE 1B D7 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001D71BEC0440, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001D71BEB65C0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x000001D71BEC5E20, 16 bytes long.
 Data: <(S&#236; &#215;           > 28 53 EC 1B D7 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001D71BEC60A0, 16 bytes long.
 Data: < S&#236; &#215;           > 00 53 EC 1B D7 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001D71BEC0270, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x000001D71BEC5650, 16 bytes long.
 Data: <&#216;R&#236; &#215;           > D8 52 EC 1B D7 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001D71BEC5FB0, 16 bytes long.
 Data: <&#176;R&#236; &#215;           > B0 52 EC 1B D7 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001D71BEC6050, 16 bytes long.
 Data: < R&#236; &#215;           > 88 52 EC 1B D7 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001D71BEC5EC0, 16 bytes long.
 Data: <`R&#236; &#215;           > 60 52 EC 1B D7 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001D71BEC4670, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x000001D71BEC5D80, 16 bytes long.
 Data: < &#238;&#234; &#215;           > 88 EE EA 1B D7 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001D71BEC01B0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x000001D71BEC63C0, 16 bytes long.
 Data: <`&#238;&#234; &#215;           > 60 EE EA 1B D7 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D71BEC59C0, 16 bytes long.
 Data: <8&#238;&#234; &#215;           > 38 EE EA 1B D7 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D71BEC54C0, 16 bytes long.
 Data: < &#238;&#234; &#215;           > 10 EE EA 1B D7 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D71BEC5920, 16 bytes long.
 Data: <&#232;&#237;&#234; &#215;           > E8 ED EA 1B D7 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001D71BEC5E70, 16 bytes long.
 Data: <&#192;&#237;&#234; &#215;           > C0 ED EA 1B D7 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001D71BEC5D30, 16 bytes long.
 Data: < &#237;&#234; &#215;           > 98 ED EA 1B D7 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001D71BEBF970, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x000001D71BEC5970, 16 bytes long.
 Data: <p&#237;&#234; &#215;           > 70 ED EA 1B D7 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001D71BEAED70, 320 bytes long.
 Data: <pY&#236; &#215;   p&#249;&#235; &#215;   > 70 59 EC 1B D7 01 00 00 70 F9 EB 1B D7 01 00 00 
{273} normal block at 0x000001D71BEC5BA0, 16 bytes long.
 Data: <@R&#236; &#215;           > 40 52 EC 1B D7 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001D71BEC5C90, 16 bytes long.
 Data: < R&#236; &#215;           > 18 52 EC 1B D7 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001D71BEBFC70, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x000001D71BEC5470, 16 bytes long.
 Data: <&#240;Q&#236; &#215;           > F0 51 EC 1B D7 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001D71BEBFA30, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x000001D71BEC5B50, 16 bytes long.
 Data: <8Q&#236; &#215;           > 38 51 EC 1B D7 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D71BEC5CE0, 16 bytes long.
 Data: < Q&#236; &#215;           > 10 51 EC 1B D7 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D71BEC5AB0, 16 bytes long.
 Data: <&#232;P&#236; &#215;           > E8 50 EC 1B D7 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001D71BEC5A60, 16 bytes long.
 Data: <&#192;P&#236; &#215;           > C0 50 EC 1B D7 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D71BEC5F60, 16 bytes long.
 Data: < P&#236; &#215;           > 98 50 EC 1B D7 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001D71BEBE600, 16 bytes long.
 Data: <pP&#236; &#215;           > 70 50 EC 1B D7 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001D71BEBE560, 16 bytes long.
 Data: < F&#236; &#215;           > 00 46 EC 1B D7 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001D71BEC4600, 40 bytes long.
 Data: <`&#229;&#235; &#215;   pK&#179; &#215;   > 60 E5 EB 1B D7 01 00 00 70 4B B3 1D D7 01 00 00 
{259} normal block at 0x000001D71BEBF0F0, 16 bytes long.
 Data: <PP&#236; &#215;           > 50 50 EC 1B D7 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001D71BEBEF60, 16 bytes long.
 Data: <(P&#236; &#215;           > 28 50 EC 1B D7 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001D71BEBF610, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x000001D71BEBEE70, 16 bytes long.
 Data: < P&#236; &#215;           > 00 50 EC 1B D7 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001D71BEC5000, 992 bytes long.
 Data: <p&#238;&#235; &#215;    &#246;&#235; &#215;   > 70 EE EB 1B D7 01 00 00 10 F6 EB 1B D7 01 00 00 
{91} normal block at 0x000001D71BEBF8B0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x000001D71BEBE970, 16 bytes long.
 Data: < &#237;&#234; &#215;           > 00 ED EA 1B D7 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001D71BEAED00, 40 bytes long.
 Data: <p&#233;&#235; &#215;   &#176;&#248;&#235; &#215;   > 70 E9 EB 1B D7 01 00 00 B0 F8 EB 1B D7 01 00 00 
{68} normal block at 0x000001D71BEBF1E0, 16 bytes long.
 Data: < &#234; &#133;&#247;           > 80 EA 02 85 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001D71BEBF190, 16 bytes long.
 Data: <@&#233; &#133;&#247;           > 40 E9 02 85 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001D71BEBEC40, 16 bytes long.
 Data: <&#248;W&#255;&#132;&#247;           > F8 57 FF 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001D71BEBED30, 16 bytes long.
 Data: <&#216;W&#255;&#132;&#247;           > D8 57 FF 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001D71BEBF000, 16 bytes long.
 Data: <P &#255;&#132;&#247;           > 50 04 FF 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001D71BEBEC90, 16 bytes long.
 Data: <0 &#255;&#132;&#247;           > 30 04 FF 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001D71BEBF140, 16 bytes long.
 Data: <&#224; &#255;&#132;&#247;           > E0 02 FF 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001D71BEBE420, 16 bytes long.
 Data: <  &#255;&#132;&#247;           > 10 04 FF 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001D71BEBECE0, 16 bytes long.
 Data: <p &#255;&#132;&#247;           > 70 04 FF 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001D71BEBEF10, 16 bytes long.
 Data: < &#192;&#253;&#132;&#247;           > 18 C0 FD 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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