Task 38687148

Name test_941-GPUGRID_TEST_ATM_40STEP_20261023-33-40-RND6837_1
Workunit 31627727
Created 28 Oct 2026, 6:16:37 UTC
Sent 28 Oct 2026, 6:16:41 UTC
Report deadline 2 Nov 2026, 6:16:41 UTC
Received 28 Oct 2026, 8:08:38 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651947
Run time 1 hours 48 min 22 sec
CPU time 1 hours 42 min 1 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 2,238.46 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 680.73 MB
Peak swap size 6.71 GB
Peak disk usage 3.71 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
02:19:55 (11200): wrapper (7.9.26016): starting
02:19:55 (11200): 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
02:19:57 (11200): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:19:57 (11200): 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\13\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\13\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
04:05:27 (11200): C:/Windows/system32/cmd.exe exited; CPU time 6121.531250
04:05:27 (11200): 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: 77074145 bytes.
Dumping objects ->
{3835209} normal block at 0x000001EF5CDD8200, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835198} normal block at 0x000001EF5CDD7C50, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835187} normal block at 0x000001EF5CDD7EF0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835176} normal block at 0x000001EF5CDD7550, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835165} normal block at 0x000001EF5CDD83C0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835134} normal block at 0x000001EF5E8BD570, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835123} normal block at 0x000001EF5E91F4B0, 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) : {3835120} normal block at 0x000001EF5CDA72B0, 8 bytes long.
 Data: <  &#162;^&#239;   > 00 00 A2 5E EF 01 00 00 
{3834523} normal block at 0x000001EF5E91F350, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833945} normal block at 0x000001EF5CDA7AD0, 8 bytes long.
 Data: <&#224;C&#150;^&#239;   > E0 43 96 5E EF 01 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000001EF5CDB3290, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001EF5CD95C20, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x000001EF5CDB4AA0, 16 bytes long.
 Data: < S&#219;\&#239;           > 88 53 DB 5C EF 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001EF5CDB4550, 16 bytes long.
 Data: <`S&#219;\&#239;           > 60 53 DB 5C EF 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001EF5CDACF00, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x000001EF5CDB44B0, 16 bytes long.
 Data: <8S&#219;\&#239;           > 38 53 DB 5C EF 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001EF5CDB4FF0, 16 bytes long.
 Data: < S&#219;\&#239;           > 10 53 DB 5C EF 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001EF5CDB4D70, 16 bytes long.
 Data: <&#232;R&#219;\&#239;           > E8 52 DB 5C EF 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001EF5CDB4460, 16 bytes long.
 Data: <&#192;R&#219;\&#239;           > C0 52 DB 5C EF 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001EF5CDAB9E0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x000001EF5CDB4410, 16 bytes long.
 Data: < &#204;&#218;\&#239;           > 18 CC DA 5C EF 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001EF5CDAD620, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x000001EF5CDB43C0, 16 bytes long.
 Data: <&#240;&#203;&#218;\&#239;           > F0 CB DA 5C EF 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001EF5CDB4370, 16 bytes long.
 Data: <&#200;&#203;&#218;\&#239;           > C8 CB DA 5C EF 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001EF5CDB4F00, 16 bytes long.
 Data: <&#160;&#203;&#218;\&#239;           > A0 CB DA 5C EF 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001EF5CDB4BE0, 16 bytes long.
 Data: <x&#203;&#218;\&#239;           > 78 CB DA 5C EF 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001EF5CDB4780, 16 bytes long.
 Data: <P&#203;&#218;\&#239;           > 50 CB DA 5C EF 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001EF5CDB4D20, 16 bytes long.
 Data: <(&#203;&#218;\&#239;           > 28 CB DA 5C EF 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001EF5CDAD4A0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x000001EF5CDB4CD0, 16 bytes long.
 Data: < &#203;&#218;\&#239;           > 00 CB DA 5C EF 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001EF5CDACB00, 320 bytes long.
 Data: <&#208;L&#219;\&#239;   &#160;&#212;&#218;\&#239;   > D0 4C DB 5C EF 01 00 00 A0 D4 DA 5C EF 01 00 00 
{268} normal block at 0x000001EF5CDB42D0, 16 bytes long.
 Data: <&#160;R&#219;\&#239;           > A0 52 DB 5C EF 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001EF5CDB4230, 16 bytes long.
 Data: <xR&#219;\&#239;           > 78 52 DB 5C EF 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001EF5CDAD440, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x000001EF5CDB4C30, 16 bytes long.
 Data: <PR&#219;\&#239;           > 50 52 DB 5C EF 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001EF5CDAD380, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x000001EF5CDB4190, 16 bytes long.
 Data: < Q&#219;\&#239;           > 98 51 DB 5C EF 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001EF5CDB4140, 16 bytes long.
 Data: <pQ&#219;\&#239;           > 70 51 DB 5C EF 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001EF5CDB4E60, 16 bytes long.
 Data: <HQ&#219;\&#239;           > 48 51 DB 5C EF 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001EF5CDB4B90, 16 bytes long.
 Data: < Q&#219;\&#239;           > 20 51 DB 5C EF 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001EF5CDB46E0, 16 bytes long.
 Data: <&#248;P&#219;\&#239;           > F8 50 DB 5C EF 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001EF5CDB4690, 16 bytes long.
 Data: <&#208;P&#219;\&#239;           > D0 50 DB 5C EF 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001EF5CDB40F0, 16 bytes long.
 Data: <`&#189;&#218;\&#239;           > 60 BD DA 5C EF 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001EF5CDABD60, 40 bytes long.
 Data: <&#240;@&#219;\&#239;   p&#213;&#139;^&#239;   > F0 40 DB 5C EF 01 00 00 70 D5 8B 5E EF 01 00 00 
{254} normal block at 0x000001EF5CDB4A00, 16 bytes long.
 Data: <&#176;P&#219;\&#239;           > B0 50 DB 5C EF 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001EF5CDB41E0, 16 bytes long.
 Data: < P&#219;\&#239;           > 88 50 DB 5C EF 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001EF5CDADC20, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x000001EF5CDB4820, 16 bytes long.
 Data: <`P&#219;\&#239;           > 60 50 DB 5C EF 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000001EF5CDB5060, 992 bytes long.
 Data: < H&#219;\&#239;    &#220;&#218;\&#239;   > 20 48 DB 5C EF 01 00 00 20 DC DA 5C EF 01 00 00 
{86} normal block at 0x000001EF5CDACDE0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x000001EF5CDA7850, 16 bytes long.
 Data: <&#240;&#188;&#218;\&#239;           > F0 BC DA 5C EF 01 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000001EF5CDABCF0, 40 bytes long.
 Data: <Px&#218;\&#239;   &#224;&#205;&#218;\&#239;   > 50 78 DA 5C EF 01 00 00 E0 CD DA 5C EF 01 00 00 
{63} normal block at 0x000001EF5CDA7530, 16 bytes long.
 Data: < &#234;h&#188;&#246;           > 80 EA 68 BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001EF5CDA6C70, 16 bytes long.
 Data: <@&#233;h&#188;&#246;           > 40 E9 68 BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001EF5CDA7990, 16 bytes long.
 Data: <&#248;We&#188;&#246;           > F8 57 65 BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001EF5CDA7580, 16 bytes long.
 Data: <&#216;We&#188;&#246;           > D8 57 65 BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001EF5CDA6D10, 16 bytes long.
 Data: <P e&#188;&#246;           > 50 04 65 BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001EF5CDA6CC0, 16 bytes long.
 Data: <0 e&#188;&#246;           > 30 04 65 BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001EF5CDA6EF0, 16 bytes long.
 Data: <&#224; e&#188;&#246;           > E0 02 65 BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001EF5CDA7170, 16 bytes long.
 Data: <  e&#188;&#246;           > 10 04 65 BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001EF5CDA7A80, 16 bytes long.
 Data: <p e&#188;&#246;           > 70 04 65 BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001EF5CDA6E00, 16 bytes long.
 Data: < &#192;c&#188;&#246;           > 18 C0 63 BC F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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