Task 38667535

Name test_684-GPUGRID_TEST_ATM_2STEP_20261024-0-2-RND4240_1
Workunit 31601372
Created 25 Oct 2026, 8:24:22 UTC
Sent 25 Oct 2026, 8:24:45 UTC
Report deadline 30 Oct 2026, 8:24:45 UTC
Received 25 Oct 2026, 13:01:29 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648534
Run time 21 min 39 sec
CPU time 21 min 39 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 56,774.19 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 742.36 MB
Peak swap size 11.53 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
13:37:47 (23540): wrapper (7.9.26016): starting
13:37:47 (23540): 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
13:37:49 (23540): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:37:49 (23540): 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\12\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\12\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
14:00:43 (23540): C:/Windows/system32/cmd.exe exited; CPU time 1299.484375
14:00:43 (23540): 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: 31230161 bytes.
Dumping objects ->
{3835281} normal block at 0x000001E895F0C4C0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835270} normal block at 0x000001E895F0C5A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835259} normal block at 0x000001E895F0BB20, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835248} normal block at 0x000001E894273F30, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835237} normal block at 0x000001E894273AD0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835206} normal block at 0x000001E895F5A800, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835195} normal block at 0x000001E895F6DAE0, 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) : {3835192} normal block at 0x000001E89426E030, 8 bytes long.
 Data: <   &#148;&#232;   > 00 00 1F 94 E8 01 00 00 
{3834568} normal block at 0x000001E895F6DC40, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x000001E89426E6C0, 8 bytes long.
 Data: <&#208;+&#251;&#149;&#232;   > D0 2B FB 95 E8 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001E894266A00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001E894267880, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x000001E894274E40, 16 bytes long.
 Data: <XY'&#148;&#232;           > 58 59 27 94 E8 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001E8942748A0, 16 bytes long.
 Data: <0Y'&#148;&#232;           > 30 59 27 94 E8 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001E89426F310, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x000001E894274DF0, 16 bytes long.
 Data: < Y'&#148;&#232;           > 08 59 27 94 E8 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001E894275250, 16 bytes long.
 Data: <&#224;X'&#148;&#232;           > E0 58 27 94 E8 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001E894274DA0, 16 bytes long.
 Data: <&#184;X'&#148;&#232;           > B8 58 27 94 E8 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001E894275020, 16 bytes long.
 Data: < X'&#148;&#232;           > 90 58 27 94 E8 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001E894273FA0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000001E894274940, 16 bytes long.
 Data: <&#200;&#218;&&#148;&#232;           > C8 DA 26 94 E8 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001E89426F670, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000001E894274D50, 16 bytes long.
 Data: <&#160;&#218;&&#148;&#232;           > A0 DA 26 94 E8 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001E894274D00, 16 bytes long.
 Data: <x&#218;&&#148;&#232;           > 78 DA 26 94 E8 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001E894274C60, 16 bytes long.
 Data: <P&#218;&&#148;&#232;           > 50 DA 26 94 E8 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001E894274CB0, 16 bytes long.
 Data: <(&#218;&&#148;&#232;           > 28 DA 26 94 E8 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001E894274850, 16 bytes long.
 Data: < &#218;&&#148;&#232;           > 00 DA 26 94 E8 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E894275430, 16 bytes long.
 Data: <&#216;&#217;&&#148;&#232;           > D8 D9 26 94 E8 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E89426EEF0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000001E894274AD0, 16 bytes long.
 Data: <&#176;&#217;&&#148;&#232;           > B0 D9 26 94 E8 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001E89426D9B0, 320 bytes long.
 Data: <&#208;J'&#148;&#232;   &#240;&#238;&&#148;&#232;   > D0 4A 27 94 E8 01 00 00 F0 EE 26 94 E8 01 00 00 
{277} normal block at 0x000001E8942750C0, 16 bytes long.
 Data: <pX'&#148;&#232;           > 70 58 27 94 E8 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001E894274B70, 16 bytes long.
 Data: <HX'&#148;&#232;           > 48 58 27 94 E8 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001E89426F4F0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x000001E894274A80, 16 bytes long.
 Data: < X'&#148;&#232;           > 20 58 27 94 E8 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001E89426F370, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x000001E8942754D0, 16 bytes long.
 Data: <hW'&#148;&#232;           > 68 57 27 94 E8 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001E894274B20, 16 bytes long.
 Data: <@W'&#148;&#232;           > 40 57 27 94 E8 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001E894274800, 16 bytes long.
 Data: < W'&#148;&#232;           > 18 57 27 94 E8 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E894275160, 16 bytes long.
 Data: <&#240;V'&#148;&#232;           > F0 56 27 94 E8 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001E894274C10, 16 bytes long.
 Data: <&#200;V'&#148;&#232;           > C8 56 27 94 E8 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E8942747B0, 16 bytes long.
 Data: <&#160;V'&#148;&#232;           > A0 56 27 94 E8 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001E894274760, 16 bytes long.
 Data: <p='&#148;&#232;           > 70 3D 27 94 E8 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001E894273D70, 40 bytes long.
 Data: <`G'&#148;&#232;    &#168;&#245;&#149;&#232;   > 60 47 27 94 E8 01 00 00 00 A8 F5 95 E8 01 00 00 
{263} normal block at 0x000001E894274A30, 16 bytes long.
 Data: < V'&#148;&#232;           > 80 56 27 94 E8 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001E894275070, 16 bytes long.
 Data: <XV'&#148;&#232;           > 58 56 27 94 E8 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001E89426F9D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000001E894275200, 16 bytes long.
 Data: <0V'&#148;&#232;           > 30 56 27 94 E8 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001E894275630, 992 bytes long.
 Data: < R'&#148;&#232;   &#208;&#249;&&#148;&#232;   > 00 52 27 94 E8 01 00 00 D0 F9 26 94 E8 01 00 00 
{95} normal block at 0x000001E89426ECB0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000001E89426E120, 16 bytes long.
 Data: < @'&#148;&#232;           > 10 40 27 94 E8 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001E894274010, 40 bytes long.
 Data: < &#225;&&#148;&#232;   &#176;&#236;&&#148;&#232;   > 20 E1 26 94 E8 01 00 00 B0 EC 26 94 E8 01 00 00 
{72} normal block at 0x000001E89426DEF0, 16 bytes long.
 Data: < &#234; i&#246;           > 80 EA 01 69 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001E89426DF40, 16 bytes long.
 Data: <@&#233; i&#246;           > 40 E9 01 69 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001E89426DF90, 16 bytes long.
 Data: <&#248;W&#254;h&#246;           > F8 57 FE 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001E89426E170, 16 bytes long.
 Data: <&#216;W&#254;h&#246;           > D8 57 FE 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001E89426EAD0, 16 bytes long.
 Data: <P &#254;h&#246;           > 50 04 FE 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001E89426DFE0, 16 bytes long.
 Data: <0 &#254;h&#246;           > 30 04 FE 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001E89426E5D0, 16 bytes long.
 Data: <&#224; &#254;h&#246;           > E0 02 FE 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001E89426DBD0, 16 bytes long.
 Data: <  &#254;h&#246;           > 10 04 FE 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001E89426E940, 16 bytes long.
 Data: <p &#254;h&#246;           > 70 04 FE 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001E89426E300, 16 bytes long.
 Data: < &#192;&#252;h&#246;           > 18 C0 FC 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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