Task 38685590

Name test_727-GPUGRID_TEST_ATM_40STEP_20261023-37-40-RND1308_0
Workunit 31627052
Created 27 Oct 2026, 21:53:06 UTC
Sent 27 Oct 2026, 21:53:09 UTC
Report deadline 1 Nov 2026, 21:53:09 UTC
Received 27 Oct 2026, 22:51:57 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648092
Run time 21 min 7 sec
CPU time 20 min 40 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 35,700.27 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 743.29 MB
Peak swap size 12.98 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
17:27:52 (12756): wrapper (7.9.26016): starting
17:27:52 (12756): 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
17:27:53 (12756): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:27:53 (12756): 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\0\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\0\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
17:48:26 (12756): C:/Windows/system32/cmd.exe exited; CPU time 1240.750000
17:48:26 (12756): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 15511879 bytes.
Dumping objects ->
{3835569} normal block at 0x000001E0D8BD5EB0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835558} normal block at 0x000001E0D8BD5900, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835547} normal block at 0x000001E0D8BD5A50, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835536} normal block at 0x000001E0D8BD5DD0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835525} normal block at 0x000001E0D8BD5970, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835494} normal block at 0x000001E0DA88CBA0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835483} normal block at 0x000001E0D8BBB8C0, 235 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) : {3835480} normal block at 0x000001E0D8BCDE90, 8 bytes long.
 Data: <  &#183;&#216;&#224;   > 00 00 B7 D8 E0 01 00 00 
{3834703} normal block at 0x000001E0D8BBB790, 235 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 0x000001E0D8BCEAC0, 8 bytes long.
 Data: <&#224;&#175;&#191;&#216;&#224;   > E0 AF BF D8 E0 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001E0D8BD0950, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001E0D8BBEB80, 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 0x000001E0D8BD7170, 16 bytes long.
 Data: < u&#189;&#216;&#224;           > 08 75 BD D8 E0 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001E0D8BD6590, 16 bytes long.
 Data: <&#224;t&#189;&#216;&#224;           > E0 74 BD D8 E0 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001E0D8BCF9A0, 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 0x000001E0D8BD7030, 16 bytes long.
 Data: <&#184;t&#189;&#216;&#224;           > B8 74 BD D8 E0 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001E0D8BD6D10, 16 bytes long.
 Data: < t&#189;&#216;&#224;           > 90 74 BD D8 E0 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001E0D8BD6540, 16 bytes long.
 Data: <ht&#189;&#216;&#224;           > 68 74 BD D8 E0 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001E0D8BD6B80, 16 bytes long.
 Data: <@t&#189;&#216;&#224;           > 40 74 BD D8 E0 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001E0D8BBFCC0, 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 0x000001E0D8BD6900, 16 bytes long.
 Data: <&#216;&#227;&#187;&#216;&#224;           > D8 E3 BB D8 E0 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001E0D8BCF940, 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 0x000001E0D8BD6CC0, 16 bytes long.
 Data: <&#176;&#227;&#187;&#216;&#224;           > B0 E3 BB D8 E0 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E0D8BD69A0, 16 bytes long.
 Data: < &#227;&#187;&#216;&#224;           > 88 E3 BB D8 E0 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E0D8BD68B0, 16 bytes long.
 Data: <`&#227;&#187;&#216;&#224;           > 60 E3 BB D8 E0 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001E0D8BD64A0, 16 bytes long.
 Data: <8&#227;&#187;&#216;&#224;           > 38 E3 BB D8 E0 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001E0D8BD62C0, 16 bytes long.
 Data: < &#227;&#187;&#216;&#224;           > 10 E3 BB D8 E0 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001E0D8BD6B30, 16 bytes long.
 Data: <&#232;&#226;&#187;&#216;&#224;           > E8 E2 BB D8 E0 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001E0D8BCF760, 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 0x000001E0D8BD6860, 16 bytes long.
 Data: <&#192;&#226;&#187;&#216;&#224;           > C0 E2 BB D8 E0 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001E0D8BBE2C0, 320 bytes long.
 Data: <`h&#189;&#216;&#224;   `&#247;&#188;&#216;&#224;   > 60 68 BD D8 E0 01 00 00 60 F7 BC D8 E0 01 00 00 
{273} normal block at 0x000001E0D8BD64F0, 16 bytes long.
 Data: < t&#189;&#216;&#224;           > 20 74 BD D8 E0 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001E0D8BD7120, 16 bytes long.
 Data: <&#248;s&#189;&#216;&#224;           > F8 73 BD D8 E0 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001E0D8BCF340, 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 0x000001E0D8BD6BD0, 16 bytes long.
 Data: <&#208;s&#189;&#216;&#224;           > D0 73 BD D8 E0 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E0D8BCF160, 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 0x000001E0D8BD6DB0, 16 bytes long.
 Data: < s&#189;&#216;&#224;           > 18 73 BD D8 E0 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E0D8BD6E00, 16 bytes long.
 Data: <&#240;r&#189;&#216;&#224;           > F0 72 BD D8 E0 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001E0D8BD6310, 16 bytes long.
 Data: <&#200;r&#189;&#216;&#224;           > C8 72 BD D8 E0 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001E0D8BD6A40, 16 bytes long.
 Data: <&#160;r&#189;&#216;&#224;           > A0 72 BD D8 E0 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001E0D8BD63B0, 16 bytes long.
 Data: <xr&#189;&#216;&#224;           > 78 72 BD D8 E0 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001E0D8BD6450, 16 bytes long.
 Data: <Pr&#189;&#216;&#224;           > 50 72 BD D8 E0 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001E0D8BD6EF0, 16 bytes long.
 Data: <0&#253;&#187;&#216;&#224;           > 30 FD BB D8 E0 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001E0D8BBFD30, 40 bytes long.
 Data: <&#240;n&#189;&#216;&#224;   &#160;&#203; &#218;&#224;   > F0 6E BD D8 E0 01 00 00 A0 CB 88 DA E0 01 00 00 
{259} normal block at 0x000001E0D8BD6F90, 16 bytes long.
 Data: <0r&#189;&#216;&#224;           > 30 72 BD D8 E0 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001E0D8BD6FE0, 16 bytes long.
 Data: < r&#189;&#216;&#224;           > 08 72 BD D8 E0 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001E0D8BCFCA0, 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 0x000001E0D8BD6270, 16 bytes long.
 Data: <&#224;q&#189;&#216;&#224;           > E0 71 BD D8 E0 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001E0D8BD71E0, 992 bytes long.
 Data: <pb&#189;&#216;&#224;   &#160;&#252;&#188;&#216;&#224;   > 70 62 BD D8 E0 01 00 00 A0 FC BC D8 E0 01 00 00 
{91} normal block at 0x000001E0D8BCFB80, 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 0x000001E0D8BCEA20, 16 bytes long.
 Data: <p&#197;&#187;&#216;&#224;           > 70 C5 BB D8 E0 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001E0D8BBC570, 40 bytes long.
 Data: < &#234;&#188;&#216;&#224;    &#251;&#188;&#216;&#224;   > 20 EA BC D8 E0 01 00 00 80 FB BC D8 E0 01 00 00 
{68} normal block at 0x000001E0D8BCE570, 16 bytes long.
 Data: < &#234;&#174;&#188;&#246;           > 80 EA AE BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001E0D8BCDDF0, 16 bytes long.
 Data: <@&#233;&#174;&#188;&#246;           > 40 E9 AE BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001E0D8BCEB10, 16 bytes long.
 Data: <&#248;W&#171;&#188;&#246;           > F8 57 AB BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001E0D8BCE160, 16 bytes long.
 Data: <&#216;W&#171;&#188;&#246;           > D8 57 AB BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001E0D8BCE520, 16 bytes long.
 Data: <P &#171;&#188;&#246;           > 50 04 AB BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001E0D8BCE9D0, 16 bytes long.
 Data: <0 &#171;&#188;&#246;           > 30 04 AB BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001E0D8BCE110, 16 bytes long.
 Data: <&#224; &#171;&#188;&#246;           > E0 02 AB BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001E0D8BCED40, 16 bytes long.
 Data: <  &#171;&#188;&#246;           > 10 04 AB BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001E0D8BCEBB0, 16 bytes long.
 Data: <p &#171;&#188;&#246;           > 70 04 AB BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001E0D8BCE700, 16 bytes long.
 Data: < &#192;&#169;&#188;&#246;           > 18 C0 A9 BC F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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