Task 38677865

Name test_766-GPUGRID_TEST_ATM_40STEP_20261023-18-40-RND4433_0
Workunit 31619719
Created 26 Oct 2026, 15:38:59 UTC
Sent 26 Oct 2026, 15:39:12 UTC
Report deadline 31 Oct 2026, 15:39:12 UTC
Received 26 Oct 2026, 16:37:08 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648521
Run time 26 min 29 sec
CPU time 24 min 41 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 10,690.34 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 710.77 MB
Peak swap size 9.78 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
12:08:45 (12152): wrapper (7.9.26016): starting
12:08:45 (12152): 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
12:08:47 (12152): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:08:47 (12152): 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\1\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\1\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
12:34:15 (12152): C:/Windows/system32/cmd.exe exited; CPU time 1481.640625
12:34:15 (12152): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 23336215 bytes.
Dumping objects ->
{3835280} normal block at 0x000001CFA1A957B0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835269} normal block at 0x000001CFA1A95740, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835258} normal block at 0x000001CFA1A95A50, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835247} normal block at 0x000001CFA1A95E40, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835236} normal block at 0x000001CFA1A95C80, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835205} normal block at 0x000001CFA37584F0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835194} normal block at 0x000001CFA1AEE210, 140 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) : {3835191} normal block at 0x000001CFA1A8F470, 8 bytes long.
 Data: <  &#161;&#161;&#207;   > 00 00 A1 A1 CF 01 00 00 
{3834567} normal block at 0x000001CFA1AEE140, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x000001CFA1A90280, 8 bytes long.
 Data: <0&#218;&#182;&#161;&#207;   > 30 DA B6 A1 CF 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001CFA1A91C60, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001CFA1A87080, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x000001CFA1A969D0, 16 bytes long.
 Data: <&#216;c&#169;&#161;&#207;           > D8 63 A9 A1 CF 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001CFA1A97420, 16 bytes long.
 Data: <&#176;c&#169;&#161;&#207;           > B0 63 A9 A1 CF 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001CFA1A909F0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x000001CFA1A96C00, 16 bytes long.
 Data: < c&#169;&#161;&#207;           > 88 63 A9 A1 CF 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001CFA1A96980, 16 bytes long.
 Data: <`c&#169;&#161;&#207;           > 60 63 A9 A1 CF 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001CFA1A971A0, 16 bytes long.
 Data: <8c&#169;&#161;&#207;           > 38 63 A9 A1 CF 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001CFA1A97380, 16 bytes long.
 Data: < c&#169;&#161;&#207;           > 10 63 A9 A1 CF 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001CFA1A95AC0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x000001CFA1A96E30, 16 bytes long.
 Data: <&#216; &#168;&#161;&#207;           > D8 9D A8 A1 CF 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001CFA1A90AB0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x000001CFA1A973D0, 16 bytes long.
 Data: <&#176; &#168;&#161;&#207;           > B0 9D A8 A1 CF 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001CFA1A96BB0, 16 bytes long.
 Data: <  &#168;&#161;&#207;           > 88 9D A8 A1 CF 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001CFA1A96930, 16 bytes long.
 Data: <` &#168;&#161;&#207;           > 60 9D A8 A1 CF 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001CFA1A97240, 16 bytes long.
 Data: <8 &#168;&#161;&#207;           > 38 9D A8 A1 CF 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001CFA1A96B60, 16 bytes long.
 Data: <  &#168;&#161;&#207;           > 10 9D A8 A1 CF 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001CFA1A96B10, 16 bytes long.
 Data: <&#232;&#156;&#168;&#161;&#207;           > E8 9C A8 A1 CF 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001CFA1A90930, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x000001CFA1A97150, 16 bytes long.
 Data: <&#192;&#156;&#168;&#161;&#207;           > C0 9C A8 A1 CF 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001CFA1A89CC0, 320 bytes long.
 Data: <Pq&#169;&#161;&#207;   0	&#169;&#161;&#207;   > 50 71 A9 A1 CF 01 00 00 30 09 A9 A1 CF 01 00 00 
{273} normal block at 0x000001CFA1A97330, 16 bytes long.
 Data: <&#240;b&#169;&#161;&#207;           > F0 62 A9 A1 CF 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001CFA1A96C50, 16 bytes long.
 Data: <&#200;b&#169;&#161;&#207;           > C8 62 A9 A1 CF 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001CFA1A90750, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x000001CFA1A96AC0, 16 bytes long.
 Data: <&#160;b&#169;&#161;&#207;           > A0 62 A9 A1 CF 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001CFA1A90B70, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x000001CFA1A96CF0, 16 bytes long.
 Data: <&#232;a&#169;&#161;&#207;           > E8 61 A9 A1 CF 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001CFA1A96890, 16 bytes long.
 Data: <&#192;a&#169;&#161;&#207;           > C0 61 A9 A1 CF 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001CFA1A972E0, 16 bytes long.
 Data: < a&#169;&#161;&#207;           > 98 61 A9 A1 CF 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001CFA1A97290, 16 bytes long.
 Data: <pa&#169;&#161;&#207;           > 70 61 A9 A1 CF 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001CFA1A97060, 16 bytes long.
 Data: <Ha&#169;&#161;&#207;           > 48 61 A9 A1 CF 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001CFA1A90000, 16 bytes long.
 Data: < a&#169;&#161;&#207;           > 20 61 A9 A1 CF 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001CFA1A8F920, 16 bytes long.
 Data: < X&#169;&#161;&#207;           > 20 58 A9 A1 CF 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001CFA1A95820, 40 bytes long.
 Data: < &#249;&#168;&#161;&#207;   &#240;&#132;u&#163;&#207;   > 20 F9 A8 A1 CF 01 00 00 F0 84 75 A3 CF 01 00 00 
{259} normal block at 0x000001CFA1A8F790, 16 bytes long.
 Data: < a&#169;&#161;&#207;           > 00 61 A9 A1 CF 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001CFA1A8F740, 16 bytes long.
 Data: <&#216;`&#169;&#161;&#207;           > D8 60 A9 A1 CF 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001CFA1A90870, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x000001CFA1A8F650, 16 bytes long.
 Data: <&#176;`&#169;&#161;&#207;           > B0 60 A9 A1 CF 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001CFA1A960B0, 992 bytes long.
 Data: <P&#246;&#168;&#161;&#207;   p &#169;&#161;&#207;   > 50 F6 A8 A1 CF 01 00 00 70 08 A9 A1 CF 01 00 00 
{91} normal block at 0x000001CFA1A90690, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x000001CFA1A90230, 16 bytes long.
 Data: <&#160;&#228;&#167;&#161;&#207;           > A0 E4 A7 A1 CF 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001CFA1A7E4A0, 40 bytes long.
 Data: <0 &#169;&#161;&#207;     &#169;&#161;&#207;   > 30 02 A9 A1 CF 01 00 00 90 06 A9 A1 CF 01 00 00 
{68} normal block at 0x000001CFA1A8F510, 16 bytes long.
 Data: < &#234;H{&#247;           > 80 EA 48 7B F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001CFA1A8FB00, 16 bytes long.
 Data: <@&#233;H{&#247;           > 40 E9 48 7B F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001CFA1A8F380, 16 bytes long.
 Data: <&#248;WE{&#247;           > F8 57 45 7B F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001CFA1A8FD80, 16 bytes long.
 Data: <&#216;WE{&#247;           > D8 57 45 7B F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001CFA1A8FC90, 16 bytes long.
 Data: <P E{&#247;           > 50 04 45 7B F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001CFA1A8F6A0, 16 bytes long.
 Data: <0 E{&#247;           > 30 04 45 7B F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001CFA1A8FCE0, 16 bytes long.
 Data: <&#224; E{&#247;           > E0 02 45 7B F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001CFA1A901E0, 16 bytes long.
 Data: <  E{&#247;           > 10 04 45 7B F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001CFA1A8F600, 16 bytes long.
 Data: <p E{&#247;           > 70 04 45 7B F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001CFA1A8FC40, 16 bytes long.
 Data: < &#192;C{&#247;           > 18 C0 43 7B F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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