Task 38678526

Name test_552-GPUGRID_TEST_ATM_40STEP_20261023-18-40-RND0621_0
Workunit 31620341
Created 26 Oct 2026, 17:41:49 UTC
Sent 26 Oct 2026, 17:41:58 UTC
Report deadline 31 Oct 2026, 17:41:58 UTC
Received 28 Oct 2026, 8:33:02 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 543341
Run time 1 hours 1 min 2 sec
CPU time 59 min 44 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 4,458.00 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 711.89 MB
Peak swap size 12.75 GB
Peak disk usage 3.76 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
18:43:42 (10540): wrapper (7.9.26016): starting
18:43:42 (10540): 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
18:43:43 (10540): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:43:43 (10540): 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\40\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\40\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
19:43:43 (10540): C:/Windows/system32/cmd.exe exited; CPU time 3584.812500
19:43:43 (10540): 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: 57129385 bytes.
Dumping objects ->
{3835302} normal block at 0x0000017259015810, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835291} normal block at 0x0000017259015730, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835280} normal block at 0x0000017259015AB0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835269} normal block at 0x0000017259015880, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835258} normal block at 0x0000017259015500, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835227} normal block at 0x000001725ABBB1A0, 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) : {3835214} normal block at 0x0000017258FE5760, 8 bytes long.
 Data: <  &#242;Xr   > 00 00 F2 58 72 01 00 00 
{3833947} normal block at 0x0000017258FE5F30, 8 bytes long.
 Data: <&#208; &#180;Zr   > D0 10 B4 5A 72 01 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x0000017258FF0A80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000017258FD5D00, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x0000017258FF2600, 16 bytes long.
 Data: <h. Xr           > 68 2E FF 58 72 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000017258FF1D90, 16 bytes long.
 Data: <@. Xr           > 40 2E FF 58 72 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000017258FEC5C0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x0000017258FF2470, 16 bytes long.
 Data: < . Xr           > 18 2E FF 58 72 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000017258FF1E30, 16 bytes long.
 Data: <&#240;- Xr           > F0 2D FF 58 72 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000017258FF1CF0, 16 bytes long.
 Data: <&#200;- Xr           > C8 2D FF 58 72 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000017258FF1A20, 16 bytes long.
 Data: <&#160;- Xr           > A0 2D FF 58 72 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000017258FEA880, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x0000017258FF2420, 16 bytes long.
 Data: < \&#253;Xr           > 98 5C FD 58 72 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000017258FEC2C0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x0000017258FF2290, 16 bytes long.
 Data: <p\&#253;Xr           > 70 5C FD 58 72 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000017258FF2100, 16 bytes long.
 Data: <H\&#253;Xr           > 48 5C FD 58 72 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000017258FF2330, 16 bytes long.
 Data: < \&#253;Xr           > 20 5C FD 58 72 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000017258FF1BB0, 16 bytes long.
 Data: <&#248;[&#253;Xr           > F8 5B FD 58 72 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000017258FF1D40, 16 bytes long.
 Data: <&#208;[&#253;Xr           > D0 5B FD 58 72 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000017258FF2380, 16 bytes long.
 Data: <&#168;[&#253;Xr           > A8 5B FD 58 72 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000017258FEC4A0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x0000017258FF1AC0, 16 bytes long.
 Data: < [&#253;Xr           > 80 5B FD 58 72 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000017258FD5B80, 320 bytes long.
 Data: <&#192;  Xr   &#160;&#196;&#254;Xr   > C0 1A FF 58 72 01 00 00 A0 C4 FE 58 72 01 00 00 
{269} normal block at 0x0000017258FF1CA0, 16 bytes long.
 Data: < - Xr           > 80 2D FF 58 72 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000017258FF2240, 16 bytes long.
 Data: <X- Xr           > 58 2D FF 58 72 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000017258FEBF60, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x0000017258FF1DE0, 16 bytes long.
 Data: <0- Xr           > 30 2D FF 58 72 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000017258FEBF00, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x0000017258FF27E0, 16 bytes long.
 Data: <x, Xr           > 78 2C FF 58 72 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000017258FF1C50, 16 bytes long.
 Data: <P, Xr           > 50 2C FF 58 72 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000017258FF1C00, 16 bytes long.
 Data: <(, Xr           > 28 2C FF 58 72 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000017258FF25B0, 16 bytes long.
 Data: < , Xr           > 00 2C FF 58 72 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000017258FF2830, 16 bytes long.
 Data: <&#216;+ Xr           > D8 2B FF 58 72 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000017258FF2560, 16 bytes long.
 Data: <&#176;+ Xr           > B0 2B FF 58 72 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000017258FF1E80, 16 bytes long.
 Data: < &#168;&#254;Xr           > 10 A8 FE 58 72 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000017258FEA810, 40 bytes long.
 Data: <   Xr   &#160;&#177;&#187;Zr   > 80 1E FF 58 72 01 00 00 A0 B1 BB 5A 72 01 00 00 
{255} normal block at 0x0000017258FF1A70, 16 bytes long.
 Data: < + Xr           > 90 2B FF 58 72 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000017258FF22E0, 16 bytes long.
 Data: <h+ Xr           > 68 2B FF 58 72 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000017258FEBA20, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x0000017258FF20B0, 16 bytes long.
 Data: <@+ Xr           > 40 2B FF 58 72 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x0000017258FF2B40, 992 bytes long.
 Data: <&#176;  Xr    &#186;&#254;Xr   > B0 20 FF 58 72 01 00 00 20 BA FE 58 72 01 00 00 
{87} normal block at 0x0000017258FEBEA0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x0000017258FE5530, 16 bytes long.
 Data: <&#192;&#166;&#254;Xr           > C0 A6 FE 58 72 01 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x0000017258FEA6C0, 40 bytes long.
 Data: <0U&#254;Xr   &#160;&#190;&#254;Xr   > 30 55 FE 58 72 01 00 00 A0 BE FE 58 72 01 00 00 
{64} normal block at 0x0000017258FE55D0, 16 bytes long.
 Data: < &#234; &#249;&#246;           > 80 EA 1F F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000017258FE5EE0, 16 bytes long.
 Data: <@&#233; &#249;&#246;           > 40 E9 1F F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000017258FE6200, 16 bytes long.
 Data: <&#248;W &#249;&#246;           > F8 57 1C F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000017258FE62A0, 16 bytes long.
 Data: <&#216;W &#249;&#246;           > D8 57 1C F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000017258FE5E40, 16 bytes long.
 Data: <P  &#249;&#246;           > 50 04 1C F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000017258FE58F0, 16 bytes long.
 Data: <0  &#249;&#246;           > 30 04 1C F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000017258FE5BC0, 16 bytes long.
 Data: <&#224;  &#249;&#246;           > E0 02 1C F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000017258FE5990, 16 bytes long.
 Data: <   &#249;&#246;           > 10 04 1C F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000017258FE6250, 16 bytes long.
 Data: <p  &#249;&#246;           > 70 04 1C F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000017258FE53F0, 16 bytes long.
 Data: < &#192; &#249;&#246;           > 18 C0 1A F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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