Task 38650384

Name test_216-GPUGRID_TEST_ATM_4STEP_20261023-2-4-RND6867_0
Workunit 31594891
Created 23 Oct 2026, 23:21:10 UTC
Sent 23 Oct 2026, 23:45:15 UTC
Report deadline 28 Oct 2026, 23:45:15 UTC
Received 24 Oct 2026, 1:12:27 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 594606
Run time 1 hours 9 min 47 sec
CPU time 1 hours 8 min 37 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 9,101.86 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 745.21 MB
Peak swap size 14.39 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
20:03:31 (25652): wrapper (7.9.26016): starting
20:03:31 (25652): 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
20:03:35 (25652): Library/usr/bin/tar.exe exited; CPU time 0.015625
20:03:35 (25652): 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 'D:\ProgramData\BOINC\slots\2\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 'D:\ProgramData\BOINC\slots\2\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
21:11:39 (25652): C:/Windows/system32/cmd.exe exited; CPU time 4117.578125
21:11:39 (25652): 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: 78123965 bytes.
Dumping objects ->
{3835255} normal block at 0x00000223D36FD530, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835244} normal block at 0x00000223D1755470, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835233} normal block at 0x00000223D1755400, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835222} normal block at 0x00000223D1755240, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835211} normal block at 0x00000223D1755390, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835180} normal block at 0x00000223D3745770, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835167} normal block at 0x00000223D174EF80, 8 bytes long.
 Data: <  p&#209;#   > 00 00 70 D1 23 02 00 00 
{3833953} normal block at 0x00000223D174E760, 8 bytes long.
 Data: <&#176;&#231;u&#211;#   > B0 E7 75 D3 23 02 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x00000223D1746850, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000223D1747A20, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x00000223D17568F0, 16 bytes long.
 Data: < ou&#209;#           > 08 6F 75 D1 23 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000223D1756260, 16 bytes long.
 Data: <&#224;nu&#209;#           > E0 6E 75 D1 23 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000223D17506E0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x00000223D1756490, 16 bytes long.
 Data: <&#184;nu&#209;#           > B8 6E 75 D1 23 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000223D1755EF0, 16 bytes long.
 Data: < nu&#209;#           > 90 6E 75 D1 23 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000223D1755EA0, 16 bytes long.
 Data: <hnu&#209;#           > 68 6E 75 D1 23 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000223D17563A0, 16 bytes long.
 Data: <@nu&#209;#           > 40 6E 75 D1 23 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000223D1755160, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x00000223D1756AD0, 16 bytes long.
 Data: <&#200;&#164;t&#209;#           > C8 A4 74 D1 23 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000223D1750920, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x00000223D1755D60, 16 bytes long.
 Data: <&#160;&#164;t&#209;#           > A0 A4 74 D1 23 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000223D1756850, 16 bytes long.
 Data: <x&#164;t&#209;#           > 78 A4 74 D1 23 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000223D17563F0, 16 bytes long.
 Data: <P&#164;t&#209;#           > 50 A4 74 D1 23 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000223D17560D0, 16 bytes long.
 Data: <(&#164;t&#209;#           > 28 A4 74 D1 23 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000223D1756440, 16 bytes long.
 Data: < &#164;t&#209;#           > 00 A4 74 D1 23 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000223D1756800, 16 bytes long.
 Data: <&#216;&#163;t&#209;#           > D8 A3 74 D1 23 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000223D1750F80, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x00000223D1756080, 16 bytes long.
 Data: <&#176;&#163;t&#209;#           > B0 A3 74 D1 23 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000223D174A3B0, 320 bytes long.
 Data: < `u&#209;#     u&#209;#   > 80 60 75 D1 23 02 00 00 80 0F 75 D1 23 02 00 00 
{272} normal block at 0x00000223D17568A0, 16 bytes long.
 Data: < nu&#209;#           > 20 6E 75 D1 23 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000223D17566C0, 16 bytes long.
 Data: <&#248;mu&#209;#           > F8 6D 75 D1 23 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000223D1751220, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x00000223D1755D10, 16 bytes long.
 Data: <&#208;mu&#209;#           > D0 6D 75 D1 23 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000223D17508C0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x00000223D1756670, 16 bytes long.
 Data: < mu&#209;#           > 18 6D 75 D1 23 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000223D17561C0, 16 bytes long.
 Data: <&#240;lu&#209;#           > F0 6C 75 D1 23 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000223D1756580, 16 bytes long.
 Data: <&#200;lu&#209;#           > C8 6C 75 D1 23 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000223D1755E00, 16 bytes long.
 Data: <&#160;lu&#209;#           > A0 6C 75 D1 23 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000223D1755DB0, 16 bytes long.
 Data: <xlu&#209;#           > 78 6C 75 D1 23 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000223D1756620, 16 bytes long.
 Data: <Plu&#209;#           > 50 6C 75 D1 23 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000223D1756760, 16 bytes long.
 Data: < Wu&#209;#           > 10 57 75 D1 23 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000223D1755710, 40 bytes long.
 Data: <`gu&#209;#   pWt&#211;#   > 60 67 75 D1 23 02 00 00 70 57 74 D3 23 02 00 00 
{258} normal block at 0x00000223D1755C70, 16 bytes long.
 Data: <0lu&#209;#           > 30 6C 75 D1 23 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000223D1755E50, 16 bytes long.
 Data: < lu&#209;#           > 08 6C 75 D1 23 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000223D1750680, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x00000223D17567B0, 16 bytes long.
 Data: <&#224;ku&#209;#           > E0 6B 75 D1 23 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000223D1756BE0, 992 bytes long.
 Data: <&#176;gu&#209;#     u&#209;#   > B0 67 75 D1 23 02 00 00 80 06 75 D1 23 02 00 00 
{90} normal block at 0x00000223D17510A0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x00000223D174EA80, 16 bytes long.
 Data: < &#255;t&#209;#           > 90 FF 74 D1 23 02 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x00000223D174FF90, 40 bytes long.
 Data: < &#234;t&#209;#   &#160; u&#209;#   > 80 EA 74 D1 23 02 00 00 A0 10 75 D1 23 02 00 00 
{67} normal block at 0x00000223D174E620, 16 bytes long.
 Data: < &#234;&#218;m&#247;           > 80 EA DA 6D F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000223D174F250, 16 bytes long.
 Data: <@&#233;&#218;m&#247;           > 40 E9 DA 6D F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000223D174ECB0, 16 bytes long.
 Data: <&#248;W&#215;m&#247;           > F8 57 D7 6D F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000223D174E8F0, 16 bytes long.
 Data: <&#216;W&#215;m&#247;           > D8 57 D7 6D F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000223D174E9E0, 16 bytes long.
 Data: <P &#215;m&#247;           > 50 04 D7 6D F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000223D174EB20, 16 bytes long.
 Data: <0 &#215;m&#247;           > 30 04 D7 6D F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000223D174F390, 16 bytes long.
 Data: <&#224; &#215;m&#247;           > E0 02 D7 6D F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000223D174EE90, 16 bytes long.
 Data: <  &#215;m&#247;           > 10 04 D7 6D F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000223D174E6C0, 16 bytes long.
 Data: <p &#215;m&#247;           > 70 04 D7 6D F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000223D174EC60, 16 bytes long.
 Data: < &#192;&#213;m&#247;           > 18 C0 D5 6D F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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