Task 38698343

Name test_398-GPUGRID_TEST_ATM_40STEP_20261023-19-40-RND0398_0
Workunit 31638866
Created 2 Nov 2026, 10:23:33 UTC
Sent 2 Nov 2026, 10:23:39 UTC
Report deadline 7 Nov 2026, 10:23:39 UTC
Received 2 Nov 2026, 13:58:47 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 601458
Run time 2 hours 58 min 12 sec
CPU time 2 hours 55 min 40 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 1,130.95 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 674.02 MB
Peak swap size 6.69 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
05:01:35 (28660): wrapper (7.9.26016): starting
05:01:35 (28660): 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
05:01:37 (28660): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:01:37 (28660): 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\3\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\3\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
07:57:57 (28660): C:/Windows/system32/cmd.exe exited; CPU time 10540.937500
07:57:57 (28660): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 190647564 bytes.
Dumping objects ->
{3835208} normal block at 0x000001D7C99C2D20, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835197} normal block at 0x000001D7C7D84370, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835186} normal block at 0x000001D7C7D84300, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835175} normal block at 0x000001D7C7D84A00, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835164} normal block at 0x000001D7C7D84990, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835133} normal block at 0x000001D7C993A1F0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835122} normal block at 0x000001D7C994C650, 85 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) : {3835119} normal block at 0x000001D7C7D7E210, 8 bytes long.
 Data: <  	&#200;&#215;   > 00 00 09 C8 D7 01 00 00 
{3834525} normal block at 0x000001D7C994B610, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833951} normal block at 0x000001D7C7D7E7B0, 8 bytes long.
 Data: <0;&#216;&#199;&#215;   > 30 3B D8 C7 D7 01 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000001D7C7D801E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001D7C7D756B0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x000001D7C7D85290, 16 bytes long.
 Data: <&#168;_&#216;&#199;&#215;           > A8 5F D8 C7 D7 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001D7C7D85010, 16 bytes long.
 Data: < _&#216;&#199;&#215;           > 80 5F D8 C7 D7 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001D7C7D7FDF0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x000001D7C7D84F70, 16 bytes long.
 Data: <X_&#216;&#199;&#215;           > 58 5F D8 C7 D7 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001D7C7D85240, 16 bytes long.
 Data: <0_&#216;&#199;&#215;           > 30 5F D8 C7 D7 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001D7C7D85100, 16 bytes long.
 Data: < _&#216;&#199;&#215;           > 08 5F D8 C7 D7 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001D7C7D859C0, 16 bytes long.
 Data: <&#224;^&#216;&#199;&#215;           > E0 5E D8 C7 D7 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001D7C7D845A0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x000001D7C7D84F20, 16 bytes long.
 Data: <&#248;&#243;&#214;&#199;&#215;           > F8 F3 D6 C7 D7 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D7C7D7FD90, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x000001D7C7D85920, 16 bytes long.
 Data: <&#208;&#243;&#214;&#199;&#215;           > D0 F3 D6 C7 D7 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D7C7D85740, 16 bytes long.
 Data: <&#168;&#243;&#214;&#199;&#215;           > A8 F3 D6 C7 D7 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001D7C7D858D0, 16 bytes long.
 Data: < &#243;&#214;&#199;&#215;           > 80 F3 D6 C7 D7 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001D7C7D85830, 16 bytes long.
 Data: <X&#243;&#214;&#199;&#215;           > 58 F3 D6 C7 D7 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001D7C7D84C50, 16 bytes long.
 Data: <0&#243;&#214;&#199;&#215;           > 30 F3 D6 C7 D7 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001D7C7D857E0, 16 bytes long.
 Data: < &#243;&#214;&#199;&#215;           > 08 F3 D6 C7 D7 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001D7C7D7FD30, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x000001D7C7D856F0, 16 bytes long.
 Data: <&#224;&#242;&#214;&#199;&#215;           > E0 F2 D6 C7 D7 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001D7C7D6F2E0, 320 bytes long.
 Data: <&#240;V&#216;&#199;&#215;   0&#253;&#215;&#199;&#215;   > F0 56 D8 C7 D7 01 00 00 30 FD D7 C7 D7 01 00 00 
{271} normal block at 0x000001D7C7D85470, 16 bytes long.
 Data: <&#192;^&#216;&#199;&#215;           > C0 5E D8 C7 D7 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001D7C7D850B0, 16 bytes long.
 Data: < ^&#216;&#199;&#215;           > 98 5E D8 C7 D7 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001D7C7D7F6D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x000001D7C7D85880, 16 bytes long.
 Data: <p^&#216;&#199;&#215;           > 70 5E D8 C7 D7 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D7C7D7F910, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x000001D7C7D85650, 16 bytes long.
 Data: <&#184;]&#216;&#199;&#215;           > B8 5D D8 C7 D7 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001D7C7D84C00, 16 bytes long.
 Data: < ]&#216;&#199;&#215;           > 90 5D D8 C7 D7 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D7C7D851A0, 16 bytes long.
 Data: <h]&#216;&#199;&#215;           > 68 5D D8 C7 D7 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001D7C7D84D90, 16 bytes long.
 Data: <@]&#216;&#199;&#215;           > 40 5D D8 C7 D7 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001D7C7D856A0, 16 bytes long.
 Data: < ]&#216;&#199;&#215;           > 18 5D D8 C7 D7 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001D7C7D84D40, 16 bytes long.
 Data: <&#240;\&#216;&#199;&#215;           > F0 5C D8 C7 D7 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001D7C7D85150, 16 bytes long.
 Data: <&#240;F&#216;&#199;&#215;           > F0 46 D8 C7 D7 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001D7C7D846F0, 40 bytes long.
 Data: <PQ&#216;&#199;&#215;   &#240;&#161;&#147;&#201;&#215;   > 50 51 D8 C7 D7 01 00 00 F0 A1 93 C9 D7 01 00 00 
{257} normal block at 0x000001D7C7D85790, 16 bytes long.
 Data: <&#208;\&#216;&#199;&#215;           > D0 5C D8 C7 D7 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001D7C7D84CF0, 16 bytes long.
 Data: <&#168;\&#216;&#199;&#215;           > A8 5C D8 C7 D7 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001D7C7D7F790, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x000001D7C7D851F0, 16 bytes long.
 Data: < \&#216;&#199;&#215;           > 80 5C D8 C7 D7 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001D7C7D85C80, 992 bytes long.
 Data: <&#240;Q&#216;&#199;&#215;    &#247;&#215;&#199;&#215;   > F0 51 D8 C7 D7 01 00 00 90 F7 D7 C7 D7 01 00 00 
{89} normal block at 0x000001D7C7D7EF50, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x000001D7C7D7E620, 16 bytes long.
 Data: < :&#215;&#199;&#215;           > 20 3A D7 C7 D7 01 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000001D7C7D73A20, 40 bytes long.
 Data: < &#230;&#215;&#199;&#215;   P&#239;&#215;&#199;&#215;   > 20 E6 D7 C7 D7 01 00 00 50 EF D7 C7 D7 01 00 00 
{66} normal block at 0x000001D7C7D7EC60, 16 bytes long.
 Data: < &#234;Hb&#247;           > 80 EA 48 62 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001D7C7D7E080, 16 bytes long.
 Data: <@&#233;Hb&#247;           > 40 E9 48 62 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001D7C7D7EE90, 16 bytes long.
 Data: <&#248;WEb&#247;           > F8 57 45 62 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001D7C7D7E710, 16 bytes long.
 Data: <&#216;WEb&#247;           > D8 57 45 62 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001D7C7D7EDA0, 16 bytes long.
 Data: <P Eb&#247;           > 50 04 45 62 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001D7C7D7ED50, 16 bytes long.
 Data: <0 Eb&#247;           > 30 04 45 62 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001D7C7D7EA80, 16 bytes long.
 Data: <&#224; Eb&#247;           > E0 02 45 62 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001D7C7D7E0D0, 16 bytes long.
 Data: <  Eb&#247;           > 10 04 45 62 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001D7C7D7EC10, 16 bytes long.
 Data: <p Eb&#247;           > 70 04 45 62 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001D7C7D7EB70, 16 bytes long.
 Data: < &#192;Cb&#247;           > 18 C0 43 62 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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