Task 38685019

Name test_397-GPUGRID_TEST_ATM_40STEP_20261023-21-40-RND3663_2
Workunit 31626359
Created 27 Oct 2026, 19:01:57 UTC
Sent 27 Oct 2026, 19:02:01 UTC
Report deadline 1 Nov 2026, 19:02:01 UTC
Received 27 Oct 2026, 22:36:25 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 583488
Run time 3 hours 34 min 24 sec
CPU time 4 hours 57 min 13 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 722.50 MB
Peak swap size 12.96 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
16:50:11 (42628): wrapper (7.9.26016): starting
16:50:11 (42628): 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
16:50:17 (42628): Library/usr/bin/tar.exe exited; CPU time 0.031250
16:50:17 (42628): 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\2\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\2\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
18:35:52 (42628): C:/Windows/system32/cmd.exe exited; CPU time 17833.062500
18:35:52 (42628): 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: 129264439 bytes.
Dumping objects ->
{3835348} normal block at 0x000001CED57DAC30, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835337} normal block at 0x000001CED57DA610, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835326} normal block at 0x000001CED57DA4C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835315} normal block at 0x000001CED3B5CB70, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835304} normal block at 0x000001CED3B5C9B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835273} normal block at 0x000001CED577D010, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835262} normal block at 0x000001CED57DE300, 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 0x000001CED3B57700, 8 bytes long.
 Data: <  &#176;&#211;&#206;   > 00 00 B0 D3 CE 01 00 00 
{3834590} normal block at 0x000001CED57DE1A0, 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 0x000001CED3B57C50, 8 bytes long.
 Data: < &#179;&#187;&#211;&#206;   > 20 B3 BB D3 CE 01 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000001CED3B61480, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001CED3B45DA0, 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 0x000001CED3B62790, 16 bytes long.
 Data: < I&#182;&#211;&#206;           > 88 49 B6 D3 CE 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001CED3B62600, 16 bytes long.
 Data: <`I&#182;&#211;&#206;           > 60 49 B6 D3 CE 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001CED3B5E450, 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 0x000001CED3B62740, 16 bytes long.
 Data: <8I&#182;&#211;&#206;           > 38 49 B6 D3 CE 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001CED3B62560, 16 bytes long.
 Data: < I&#182;&#211;&#206;           > 10 49 B6 D3 CE 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001CED3B62510, 16 bytes long.
 Data: <&#232;H&#182;&#211;&#206;           > E8 48 B6 D3 CE 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001CED3B63190, 16 bytes long.
 Data: <&#192;H&#182;&#211;&#206;           > C0 48 B6 D3 CE 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001CED3B5C8D0, 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 0x000001CED3B62830, 16 bytes long.
 Data: <8]&#180;&#211;&#206;           > 38 5D B4 D3 CE 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001CED3B5DCD0, 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 0x000001CED3B62330, 16 bytes long.
 Data: < ]&#180;&#211;&#206;           > 10 5D B4 D3 CE 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001CED3B63140, 16 bytes long.
 Data: <&#232;\&#180;&#211;&#206;           > E8 5C B4 D3 CE 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001CED3B62290, 16 bytes long.
 Data: <&#192;\&#180;&#211;&#206;           > C0 5C B4 D3 CE 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001CED3B62BF0, 16 bytes long.
 Data: < \&#180;&#211;&#206;           > 98 5C B4 D3 CE 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001CED3B624C0, 16 bytes long.
 Data: <p\&#180;&#211;&#206;           > 70 5C B4 D3 CE 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001CED3B626F0, 16 bytes long.
 Data: <H\&#180;&#211;&#206;           > 48 5C B4 D3 CE 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001CED3B5DEB0, 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 0x000001CED3B62470, 16 bytes long.
 Data: < \&#180;&#211;&#206;           > 20 5C B4 D3 CE 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001CED3B45C20, 320 bytes long.
 Data: <p$&#182;&#211;&#206;   &#176;&#222;&#181;&#211;&#206;   > 70 24 B6 D3 CE 01 00 00 B0 DE B5 D3 CE 01 00 00 
{270} normal block at 0x000001CED3B630F0, 16 bytes long.
 Data: <&#160;H&#182;&#211;&#206;           > A0 48 B6 D3 CE 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001CED3B62DD0, 16 bytes long.
 Data: <xH&#182;&#211;&#206;           > 78 48 B6 D3 CE 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001CED3B5E1B0, 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 0x000001CED3B625B0, 16 bytes long.
 Data: <PH&#182;&#211;&#206;           > 50 48 B6 D3 CE 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001CED3B5E630, 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 0x000001CED3B62B00, 16 bytes long.
 Data: < G&#182;&#211;&#206;           > 98 47 B6 D3 CE 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001CED3B626A0, 16 bytes long.
 Data: <pG&#182;&#211;&#206;           > 70 47 B6 D3 CE 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001CED3B62AB0, 16 bytes long.
 Data: <HG&#182;&#211;&#206;           > 48 47 B6 D3 CE 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001CED3B62420, 16 bytes long.
 Data: < G&#182;&#211;&#206;           > 20 47 B6 D3 CE 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001CED3B629C0, 16 bytes long.
 Data: <&#248;F&#182;&#211;&#206;           > F8 46 B6 D3 CE 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001CED3B62970, 16 bytes long.
 Data: <&#208;F&#182;&#211;&#206;           > D0 46 B6 D3 CE 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001CED3B627E0, 16 bytes long.
 Data: <&#224;&#203;&#181;&#211;&#206;           > E0 CB B5 D3 CE 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001CED3B5CBE0, 40 bytes long.
 Data: <&#224;'&#182;&#211;&#206;    &#208;w&#213;&#206;   > E0 27 B6 D3 CE 01 00 00 10 D0 77 D5 CE 01 00 00 
{256} normal block at 0x000001CED3B630A0, 16 bytes long.
 Data: <&#176;F&#182;&#211;&#206;           > B0 46 B6 D3 CE 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001CED3B62D30, 16 bytes long.
 Data: < F&#182;&#211;&#206;           > 88 46 B6 D3 CE 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001CED3B5DDF0, 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 0x000001CED3B62920, 16 bytes long.
 Data: <`F&#182;&#211;&#206;           > 60 46 B6 D3 CE 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001CED3B64660, 992 bytes long.
 Data: < )&#182;&#211;&#206;   &#240;&#221;&#181;&#211;&#206;   > 20 29 B6 D3 CE 01 00 00 F0 DD B5 D3 CE 01 00 00 
{88} normal block at 0x000001CED3B5E090, 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 0x000001CED3B57E30, 16 bytes long.
 Data: < &#203;&#181;&#211;&#206;           > 00 CB B5 D3 CE 01 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000001CED3B5CB00, 40 bytes long.
 Data: <0~&#181;&#211;&#206;    &#224;&#181;&#211;&#206;   > 30 7E B5 D3 CE 01 00 00 90 E0 B5 D3 CE 01 00 00 
{65} normal block at 0x000001CED3B57C00, 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 0x000001CED3B57D40, 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 0x000001CED3B576B0, 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 0x000001CED3B57B60, 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 0x000001CED3B581A0, 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 0x000001CED3B58150, 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 0x000001CED3B57CF0, 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 0x000001CED3B58060, 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 0x000001CED3B57ED0, 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 0x000001CED3B57CA0, 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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