Task 38684987

Name test_861-GPUGRID_TEST_ATM_40STEP_20261023-11-40-RND0987_0
Workunit 31626484
Created 27 Oct 2026, 18:54:05 UTC
Sent 27 Oct 2026, 18:54:06 UTC
Report deadline 1 Nov 2026, 18:54:06 UTC
Received 27 Oct 2026, 22:46:39 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 637325
Run time 1 hours 8 min 50 sec
CPU time 1 hours 3 min 41 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 4,571.92 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 875.29 MB
Peak swap size 2.22 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
23:39:19 (6480): wrapper (7.9.26016): starting
23:39:19 (6480): 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
23:39:21 (6480): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:39:21 (6480): 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\4\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\4\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
00:46:25 (6480): C:/Windows/system32/cmd.exe exited; CPU time 3821.968750
00:46:25 (6480): 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: 48179117 bytes.
Dumping objects ->
{3835194} normal block at 0x00000127C12A0FB0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835183} normal block at 0x00000127C12A1480, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835172} normal block at 0x00000127C12A0CA0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835161} normal block at 0x00000127C12A1020, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835150} normal block at 0x00000127C12A0A00, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835119} normal block at 0x00000127C13CB940, 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) : {3835106} normal block at 0x00000127BF856640, 8 bytes long.
 Data: <  &#131;&#191;'   > 00 00 83 BF 27 01 00 00 
{3833949} normal block at 0x00000127BF8565A0, 8 bytes long.
 Data: < cF&#193;'   > 00 63 46 C1 27 01 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x00000127BF861070, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000127BF845F30, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x00000127BF862100, 16 bytes long.
 Data: <X8&#134;&#191;'           > 58 38 86 BF 27 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000127BF8620B0, 16 bytes long.
 Data: <08&#134;&#191;'           > 30 38 86 BF 27 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000127BF85CD60, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x00000127BF862010, 16 bytes long.
 Data: < 8&#134;&#191;'           > 08 38 86 BF 27 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000127BF861FC0, 16 bytes long.
 Data: <&#224;7&#134;&#191;'           > E0 37 86 BF 27 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000127BF862F10, 16 bytes long.
 Data: <&#184;7&#134;&#191;'           > B8 37 86 BF 27 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000127BF862C40, 16 bytes long.
 Data: < 7&#134;&#191;'           > 90 37 86 BF 27 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000127BF85B530, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x00000127BF862EC0, 16 bytes long.
 Data: <&#232;&#194;&#133;&#191;'           > E8 C2 85 BF 27 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000127BF85C880, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x00000127BF8626F0, 16 bytes long.
 Data: <&#192;&#194;&#133;&#191;'           > C0 C2 85 BF 27 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000127BF862BA0, 16 bytes long.
 Data: < &#194;&#133;&#191;'           > 98 C2 85 BF 27 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000127BF8626A0, 16 bytes long.
 Data: <p&#194;&#133;&#191;'           > 70 C2 85 BF 27 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000127BF8629C0, 16 bytes long.
 Data: <H&#194;&#133;&#191;'           > 48 C2 85 BF 27 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000127BF862E70, 16 bytes long.
 Data: < &#194;&#133;&#191;'           > 20 C2 85 BF 27 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000127BF862650, 16 bytes long.
 Data: <&#248;&#193;&#133;&#191;'           > F8 C1 85 BF 27 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000127BF85D2A0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x00000127BF862DD0, 16 bytes long.
 Data: <&#208;&#193;&#133;&#191;'           > D0 C1 85 BF 27 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000127BF85C1D0, 320 bytes long.
 Data: <&#208;-&#134;&#191;'   &#160;&#210;&#133;&#191;'   > D0 2D 86 BF 27 01 00 00 A0 D2 85 BF 27 01 00 00 
{270} normal block at 0x00000127BF862D30, 16 bytes long.
 Data: <p7&#134;&#191;'           > 70 37 86 BF 27 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000127BF8624C0, 16 bytes long.
 Data: <H7&#134;&#191;'           > 48 37 86 BF 27 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000127BF85C8E0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x00000127BF862420, 16 bytes long.
 Data: < 7&#134;&#191;'           > 20 37 86 BF 27 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000127BF85CC40, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x00000127BF862BF0, 16 bytes long.
 Data: <h6&#134;&#191;'           > 68 36 86 BF 27 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000127BF862470, 16 bytes long.
 Data: <@6&#134;&#191;'           > 40 36 86 BF 27 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000127BF862B50, 16 bytes long.
 Data: < 6&#134;&#191;'           > 18 36 86 BF 27 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000127BF8623D0, 16 bytes long.
 Data: <&#240;5&#134;&#191;'           > F0 35 86 BF 27 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000127BF862060, 16 bytes long.
 Data: <&#200;5&#134;&#191;'           > C8 35 86 BF 27 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000127BF8622E0, 16 bytes long.
 Data: <&#160;5&#134;&#191;'           > A0 35 86 BF 27 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000127BF8621A0, 16 bytes long.
 Data: < &#178;&#133;&#191;'           > 20 B2 85 BF 27 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000127BF85B220, 40 bytes long.
 Data: <&#160;!&#134;&#191;'   @&#185;<&#193;'   > A0 21 86 BF 27 01 00 00 40 B9 3C C1 27 01 00 00 
{256} normal block at 0x00000127BF862A60, 16 bytes long.
 Data: < 5&#134;&#191;'           > 80 35 86 BF 27 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000127BF862A10, 16 bytes long.
 Data: <X5&#134;&#191;'           > 58 35 86 BF 27 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000127BF85D300, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x00000127BF8625B0, 16 bytes long.
 Data: <05&#134;&#191;'           > 30 35 86 BF 27 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x00000127BF863530, 992 bytes long.
 Data: <&#176;%&#134;&#191;'    &#211;&#133;&#191;'   > B0 25 86 BF 27 01 00 00 00 D3 85 BF 27 01 00 00 
{88} normal block at 0x00000127BF85D420, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x00000127BF856320, 16 bytes long.
 Data: <&#160;&#181;&#133;&#191;'           > A0 B5 85 BF 27 01 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x00000127BF85B5A0, 40 bytes long.
 Data: < c&#133;&#191;'    &#212;&#133;&#191;'   > 20 63 85 BF 27 01 00 00 20 D4 85 BF 27 01 00 00 
{65} normal block at 0x00000127BF856B40, 16 bytes long.
 Data: < &#234;&#192;j&#247;           > 80 EA C0 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000127BF8566E0, 16 bytes long.
 Data: <@&#233;&#192;j&#247;           > 40 E9 C0 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000127BF856550, 16 bytes long.
 Data: <&#248;W&#189;j&#247;           > F8 57 BD 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000127BF8562D0, 16 bytes long.
 Data: <&#216;W&#189;j&#247;           > D8 57 BD 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000127BF857220, 16 bytes long.
 Data: <P &#189;j&#247;           > 50 04 BD 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000127BF856DC0, 16 bytes long.
 Data: <0 &#189;j&#247;           > 30 04 BD 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000127BF8570E0, 16 bytes long.
 Data: <&#224; &#189;j&#247;           > E0 02 BD 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000127BF857130, 16 bytes long.
 Data: <  &#189;j&#247;           > 10 04 BD 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000127BF857090, 16 bytes long.
 Data: <p &#189;j&#247;           > 70 04 BD 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000127BF856370, 16 bytes long.
 Data: < &#192;&#187;j&#247;           > 18 C0 BB 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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