Task 38684154

Name test_427-GPUGRID_TEST_ATM_40STEP_20261023-36-40-RND3387_0
Workunit 31625675
Created 27 Oct 2026, 14:56:09 UTC
Sent 27 Oct 2026, 14:56:16 UTC
Report deadline 1 Nov 2026, 14:56:16 UTC
Received 27 Oct 2026, 17:02:41 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 637325
Run time 1 hours 8 min 30 sec
CPU time 1 hours 3 min 10 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 872.68 MB
Peak swap size 2.21 GB
Peak disk usage 3.74 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
17:55:38 (7332): wrapper (7.9.26016): starting
17:55:38 (7332): 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
17:55:40 (7332): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:55:40 (7332): 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
19:02:23 (7332): C:/Windows/system32/cmd.exe exited; CPU time 3790.171875
19:02:23 (7332): 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: 47971485 bytes.
Dumping objects ->
{3835194} normal block at 0x000001E59FBD0840, 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 0x000001E59FBD13A0, 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 0x000001E59FBD07D0, 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 0x000001E59FBD1090, 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 0x000001E59FBD0C30, 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 0x000001E59FC7C530, 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 0x000001E59E1E68F0, 8 bytes long.
 Data: <  &#167;&#159;&#229;   > 00 00 A7 9F E5 01 00 00 
{3833949} normal block at 0x000001E59E1E6F30, 8 bytes long.
 Data: < y&#205;&#159;&#229;   > 20 79 CD 9F E5 01 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000001E59E1F1EB0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001E59E1D5CF0, 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 0x000001E59E1F3670, 16 bytes long.
 Data: <&#168;? &#158;&#229;           > A8 3F 1F 9E E5 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001E59E1F3620, 16 bytes long.
 Data: < ? &#158;&#229;           > 80 3F 1F 9E E5 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001E59E1ECD10, 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 0x000001E59E1F3120, 16 bytes long.
 Data: <X? &#158;&#229;           > 58 3F 1F 9E E5 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001E59E1F2DB0, 16 bytes long.
 Data: <0? &#158;&#229;           > 30 3F 1F 9E E5 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001E59E1F3BC0, 16 bytes long.
 Data: < ? &#158;&#229;           > 08 3F 1F 9E E5 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001E59E1F39E0, 16 bytes long.
 Data: <&#224;> &#158;&#229;           > E0 3E 1F 9E E5 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001E59E1EBAB0, 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 0x000001E59E1F3760, 16 bytes long.
 Data: < \ &#158;&#229;           > 88 5C 1D 9E E5 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E59E1ED190, 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 0x000001E59E1F2F90, 16 bytes long.
 Data: <`\ &#158;&#229;           > 60 5C 1D 9E E5 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001E59E1F3B70, 16 bytes long.
 Data: <8\ &#158;&#229;           > 38 5C 1D 9E E5 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001E59E1F3080, 16 bytes long.
 Data: < \ &#158;&#229;           > 10 5C 1D 9E E5 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001E59E1F3B20, 16 bytes long.
 Data: <&#232;[ &#158;&#229;           > E8 5B 1D 9E E5 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001E59E1F2D10, 16 bytes long.
 Data: <&#192;[ &#158;&#229;           > C0 5B 1D 9E E5 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001E59E1F2D60, 16 bytes long.
 Data: < [ &#158;&#229;           > 98 5B 1D 9E E5 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001E59E1ED550, 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 0x000001E59E1F3710, 16 bytes long.
 Data: <p[ &#158;&#229;           > 70 5B 1D 9E E5 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001E59E1D5B70, 320 bytes long.
 Data: < 7 &#158;&#229;   P&#213; &#158;&#229;   > 10 37 1F 9E E5 01 00 00 50 D5 1E 9E E5 01 00 00 
{270} normal block at 0x000001E59E1F35D0, 16 bytes long.
 Data: <&#192;> &#158;&#229;           > C0 3E 1F 9E E5 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E59E1F32B0, 16 bytes long.
 Data: < > &#158;&#229;           > 98 3E 1F 9E E5 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001E59E1ED730, 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 0x000001E59E1F2F40, 16 bytes long.
 Data: <p> &#158;&#229;           > 70 3E 1F 9E E5 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001E59E1ED4F0, 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 0x000001E59E1F3260, 16 bytes long.
 Data: <&#184;= &#158;&#229;           > B8 3D 1F 9E E5 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001E59E1F3210, 16 bytes long.
 Data: < = &#158;&#229;           > 90 3D 1F 9E E5 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001E59E1F3580, 16 bytes long.
 Data: <h= &#158;&#229;           > 68 3D 1F 9E E5 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001E59E1F34E0, 16 bytes long.
 Data: <@= &#158;&#229;           > 40 3D 1F 9E E5 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001E59E1F2E50, 16 bytes long.
 Data: < = &#158;&#229;           > 18 3D 1F 9E E5 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001E59E1F3170, 16 bytes long.
 Data: <&#240;< &#158;&#229;           > F0 3C 1F 9E E5 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001E59E1F3300, 16 bytes long.
 Data: < &#180; &#158;&#229;           > 90 B4 1E 9E E5 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001E59E1EB490, 40 bytes long.
 Data: < 3 &#158;&#229;   0&#197;&#199;&#159;&#229;   > 00 33 1F 9E E5 01 00 00 30 C5 C7 9F E5 01 00 00 
{256} normal block at 0x000001E59E1F31C0, 16 bytes long.
 Data: <&#208;< &#158;&#229;           > D0 3C 1F 9E E5 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001E59E1F37B0, 16 bytes long.
 Data: <&#168;< &#158;&#229;           > A8 3C 1F 9E E5 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001E59E1ED6D0, 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 0x000001E59E1F3030, 16 bytes long.
 Data: < < &#158;&#229;           > 80 3C 1F 9E E5 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001E59E1F3C80, 992 bytes long.
 Data: <00 &#158;&#229;   &#208;&#214; &#158;&#229;   > 30 30 1F 9E E5 01 00 00 D0 D6 1E 9E E5 01 00 00 
{88} normal block at 0x000001E59E1ED130, 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 0x000001E59E1E6850, 16 bytes long.
 Data: <p&#181; &#158;&#229;           > 70 B5 1E 9E E5 01 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000001E59E1EB570, 40 bytes long.
 Data: <Ph &#158;&#229;   0&#209; &#158;&#229;   > 50 68 1E 9E E5 01 00 00 30 D1 1E 9E E5 01 00 00 
{65} normal block at 0x000001E59E1E6760, 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 0x000001E59E1E6DA0, 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 0x000001E59E1E6490, 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 0x000001E59E1E6710, 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 0x000001E59E1E62B0, 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 0x000001E59E1E7070, 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 0x000001E59E1E6260, 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 0x000001E59E1E7020, 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 0x000001E59E1E67B0, 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 0x000001E59E1E6B20, 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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