Task 38686041

Name test_641-GPUGRID_TEST_ATM_40STEP_20261023-13-40-RND1874_0
Workunit 31627490
Created 28 Oct 2026, 0:21:09 UTC
Sent 28 Oct 2026, 0:21:14 UTC
Report deadline 2 Nov 2026, 0:21:14 UTC
Received 28 Oct 2026, 2:08:26 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 583488
Run time 1 hours 46 min 30 sec
CPU time 1 hours 31 min 48 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 22,490.66 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 720.84 MB
Peak swap size 12.96 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
20:23:05 (41080): wrapper (7.9.26016): starting
20:23:05 (41080): 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
20:23:12 (41080): Library/usr/bin/tar.exe exited; CPU time 0.046875
20:23:12 (41080): 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\BOINC2\slots\5\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\BOINC2\slots\5\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
22:07:53 (41080): C:/Windows/system32/cmd.exe exited; CPU time 5508.296875
22:07:53 (41080): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 bytes in 8 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: 126128501 bytes.
Dumping objects ->
{3835347} normal block at 0x0000014B97FE9EE0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835336} normal block at 0x0000014B97FEA260, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835325} normal block at 0x0000014B97FEA5E0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835314} normal block at 0x0000014B962FB930, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835303} normal block at 0x0000014B962FB8C0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835272} normal block at 0x0000014B97F8BE00, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835261} normal block at 0x0000014B97FEDEC0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
..\api\boinc_api.cpp(309) : {3835258} normal block at 0x0000014B962F73F0, 8 bytes long.
 Data: <  &#211;&#151;K   > 00 00 D3 97 4B 01 00 00 
{3834590} normal block at 0x0000014B97FED730, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833949} normal block at 0x0000014B962F6770, 8 bytes long.
 Data: < &#142;&#254;&#151;K   > 80 8E FE 97 4B 01 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x0000014B96300710, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000014B962E5DA0, 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 0x0000014B96301ED0, 16 bytes long.
 Data: < <0&#150;K           > 18 3C 30 96 4B 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000014B96301E80, 16 bytes long.
 Data: <&#240;;0&#150;K           > F0 3B 30 96 4B 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000014B962FD800, 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 0x0000014B96301C00, 16 bytes long.
 Data: <&#200;;0&#150;K           > C8 3B 30 96 4B 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000014B96301890, 16 bytes long.
 Data: <&#160;;0&#150;K           > A0 3B 30 96 4B 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000014B963016B0, 16 bytes long.
 Data: <x;0&#150;K           > 78 3B 30 96 4B 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000014B96301570, 16 bytes long.
 Data: <P;0&#150;K           > 50 3B 30 96 4B 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000014B962FBD20, 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 0x0000014B963020B0, 16 bytes long.
 Data: <8].&#150;K           > 38 5D 2E 96 4B 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000014B962FD080, 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 0x0000014B96301AC0, 16 bytes long.
 Data: < ].&#150;K           > 10 5D 2E 96 4B 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000014B96301750, 16 bytes long.
 Data: <&#232;\.&#150;K           > E8 5C 2E 96 4B 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000014B96301B10, 16 bytes long.
 Data: <&#192;\.&#150;K           > C0 5C 2E 96 4B 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000014B96301D90, 16 bytes long.
 Data: < \.&#150;K           > 98 5C 2E 96 4B 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000014B96301660, 16 bytes long.
 Data: <p\.&#150;K           > 70 5C 2E 96 4B 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000014B96301D40, 16 bytes long.
 Data: <H\.&#150;K           > 48 5C 2E 96 4B 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000014B962FD260, 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 0x0000014B96302240, 16 bytes long.
 Data: < \.&#150;K           > 20 5C 2E 96 4B 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000014B962E5C20, 320 bytes long.
 Data: <@"0&#150;K   `&#210;/&#150;K   > 40 22 30 96 4B 01 00 00 60 D2 2F 96 4B 01 00 00 
{270} normal block at 0x0000014B96302060, 16 bytes long.
 Data: <0;0&#150;K           > 30 3B 30 96 4B 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000014B963019D0, 16 bytes long.
 Data: < ;0&#150;K           > 08 3B 30 96 4B 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000014B962FD6E0, 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 0x0000014B96301CF0, 16 bytes long.
 Data: <&#224;:0&#150;K           > E0 3A 30 96 4B 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000014B962FD7A0, 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 0x0000014B96301610, 16 bytes long.
 Data: <(:0&#150;K           > 28 3A 30 96 4B 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000014B963023D0, 16 bytes long.
 Data: < :0&#150;K           > 00 3A 30 96 4B 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000014B96301DE0, 16 bytes long.
 Data: <&#216;90&#150;K           > D8 39 30 96 4B 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000014B96302100, 16 bytes long.
 Data: <&#176;90&#150;K           > B0 39 30 96 4B 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000014B96302010, 16 bytes long.
 Data: < 90&#150;K           > 88 39 30 96 4B 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000014B96301840, 16 bytes long.
 Data: <`90&#150;K           > 60 39 30 96 4B 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000014B963022E0, 16 bytes long.
 Data: <@&#188;/&#150;K           > 40 BC 2F 96 4B 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000014B962FBC40, 40 bytes long.
 Data: <&#224;"0&#150;K    &#190;&#248;&#151;K   > E0 22 30 96 4B 01 00 00 00 BE F8 97 4B 01 00 00 
{256} normal block at 0x0000014B96301FC0, 16 bytes long.
 Data: <@90&#150;K           > 40 39 30 96 4B 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000014B96302380, 16 bytes long.
 Data: < 90&#150;K           > 18 39 30 96 4B 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000014B962FD3E0, 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 0x0000014B96302330, 16 bytes long.
 Data: <&#240;80&#150;K           > F0 38 30 96 4B 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000014B963038F0, 992 bytes long.
 Data: <0#0&#150;K   &#224;&#211;/&#150;K   > 30 23 30 96 4B 01 00 00 E0 D3 2F 96 4B 01 00 00 
{88} normal block at 0x0000014B962FD320, 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 0x0000014B962F66D0, 16 bytes long.
 Data: <p&#190;/&#150;K           > 70 BE 2F 96 4B 01 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x0000014B962FBE70, 40 bytes long.
 Data: <&#208;f/&#150;K    &#211;/&#150;K   > D0 66 2F 96 4B 01 00 00 20 D3 2F 96 4B 01 00 00 
{65} normal block at 0x0000014B962F7530, 16 bytes long.
 Data: < &#234;F &#247;           > 80 EA 46 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000014B962F6E50, 16 bytes long.
 Data: <@&#233;F &#247;           > 40 E9 46 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000014B962F7210, 16 bytes long.
 Data: <&#248;WC &#247;           > F8 57 43 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000014B962F74E0, 16 bytes long.
 Data: <&#216;WC &#247;           > D8 57 43 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000014B962F6C20, 16 bytes long.
 Data: <P C &#247;           > 50 04 43 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000014B962F7490, 16 bytes long.
 Data: <0 C &#247;           > 30 04 43 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000014B962F7260, 16 bytes long.
 Data: <&#224; C &#247;           > E0 02 43 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000014B962F7350, 16 bytes long.
 Data: <  C &#247;           > 10 04 43 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000014B962F72B0, 16 bytes long.
 Data: <p C &#247;           > 70 04 43 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000014B962F7170, 16 bytes long.
 Data: < &#192;A &#247;           > 18 C0 41 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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