Task 38679770

Name test_269-GPUGRID_TEST_ATM_40STEP_20261023-22-40-RND9645_0
Workunit 31621533
Created 26 Oct 2026, 21:42:10 UTC
Sent 26 Oct 2026, 21:42:17 UTC
Report deadline 31 Oct 2026, 21:42:17 UTC
Received 26 Oct 2026, 22:32:03 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 654804
Run time 21 min 38 sec
CPU time 21 min 38 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 31,599.15 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 714.55 MB
Peak swap size 6.96 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
18:08:39 (22280): wrapper (7.9.26016): starting
18:08:39 (22280): 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
18:08:40 (22280): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:08:40 (22280): 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
18:31:15 (22280): C:/Windows/system32/cmd.exe exited; CPU time 1298.828125
18:31:15 (22280): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 26338811 bytes.
Dumping objects ->
{3835256} normal block at 0x000002D37E828270, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835245} normal block at 0x000002D37E828190, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835234} normal block at 0x000002D37E8283C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835223} normal block at 0x000002D37E828120, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835212} normal block at 0x000002D37E827E10, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835181} normal block at 0x000002D37E819910, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835168} normal block at 0x000002D37E81F250, 8 bytes long.
 Data: <  &#184;~&#211;   > 00 00 B8 7E D3 02 00 00 
{3833967} normal block at 0x000002D37E81F8E0, 8 bytes long.
 Data: <&#208;   &#211;   > D0 04 1E 7F D3 02 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000002D37E816E80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000002D37E824040, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x000002D37E828C20, 16 bytes long.
 Data: < &#154;&#130;~&#211;           > 08 9A 82 7E D3 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002D37E828900, 16 bytes long.
 Data: <&#224; &#130;~&#211;           > E0 99 82 7E D3 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002D37E7F08B0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x000002D37E828BD0, 16 bytes long.
 Data: <&#184; &#130;~&#211;           > B8 99 82 7E D3 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002D37E828FE0, 16 bytes long.
 Data: <  &#130;~&#211;           > 90 99 82 7E D3 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002D37E829080, 16 bytes long.
 Data: <h &#130;~&#211;           > 68 99 82 7E D3 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002D37E828860, 16 bytes long.
 Data: <@ &#130;~&#211;           > 40 99 82 7E D3 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002D37E828200, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x000002D37E828720, 16 bytes long.
 Data: <&#184; &#130;~&#211;           > B8 0D 82 7E D3 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002D37E7F0610, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x000002D37E828EF0, 16 bytes long.
 Data: <  &#130;~&#211;           > 90 0D 82 7E D3 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002D37E829030, 16 bytes long.
 Data: <h &#130;~&#211;           > 68 0D 82 7E D3 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002D37E828E50, 16 bytes long.
 Data: <@ &#130;~&#211;           > 40 0D 82 7E D3 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002D37E829670, 16 bytes long.
 Data: <  &#130;~&#211;           > 18 0D 82 7E D3 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002D37E828810, 16 bytes long.
 Data: <&#240; &#130;~&#211;           > F0 0C 82 7E D3 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002D37E829580, 16 bytes long.
 Data: <&#200; &#130;~&#211;           > C8 0C 82 7E D3 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002D37E7F0550, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x000002D37E828B80, 16 bytes long.
 Data: <&#160; &#130;~&#211;           > A0 0C 82 7E D3 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002D37E820CA0, 320 bytes long.
 Data: < &#139;&#130;~&#211;   P  ~&#211;   > 80 8B 82 7E D3 02 00 00 50 05 7F 7E D3 02 00 00 
{279} normal block at 0x000002D37E829210, 16 bytes long.
 Data: <  &#130;~&#211;           > 20 99 82 7E D3 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002D37E829350, 16 bytes long.
 Data: <&#248; &#130;~&#211;           > F8 98 82 7E D3 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002D37E7F0970, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x000002D37E828A40, 16 bytes long.
 Data: <&#208; &#130;~&#211;           > D0 98 82 7E D3 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002D37E7F0850, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x000002D37E828770, 16 bytes long.
 Data: <  &#130;~&#211;           > 18 98 82 7E D3 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002D37E828F40, 16 bytes long.
 Data: <&#240;&#151;&#130;~&#211;           > F0 97 82 7E D3 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002D37E8287C0, 16 bytes long.
 Data: <&#200;&#151;&#130;~&#211;           > C8 97 82 7E D3 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002D37E828A90, 16 bytes long.
 Data: <&#160;&#151;&#130;~&#211;           > A0 97 82 7E D3 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002D37E828AE0, 16 bytes long.
 Data: <x&#151;&#130;~&#211;           > 78 97 82 7E D3 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002D37E8295D0, 16 bytes long.
 Data: <P&#151;&#130;~&#211;           > 50 97 82 7E D3 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002D37E828E00, 16 bytes long.
 Data: <&#192;|&#130;~&#211;           > C0 7C 82 7E D3 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002D37E827CC0, 40 bytes long.
 Data: < &#142;&#130;~&#211;      ~&#211;   > 00 8E 82 7E D3 02 00 00 10 99 81 7E D3 02 00 00 
{265} normal block at 0x000002D37E829620, 16 bytes long.
 Data: <0&#151;&#130;~&#211;           > 30 97 82 7E D3 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002D37E828B30, 16 bytes long.
 Data: < &#151;&#130;~&#211;           > 08 97 82 7E D3 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002D37E7F0070, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x000002D37E8288B0, 16 bytes long.
 Data: <&#224;&#150;&#130;~&#211;           > E0 96 82 7E D3 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002D37E8296E0, 992 bytes long.
 Data: <&#176; &#130;~&#211;   p  ~&#211;   > B0 88 82 7E D3 02 00 00 70 00 7F 7E D3 02 00 00 
{97} normal block at 0x000002D37E7F0910, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x000002D37E81F890, 16 bytes long.
 Data: <&#208;x&#130;~&#211;           > D0 78 82 7E D3 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000002D37E8278D0, 40 bytes long.
 Data: < &#248; ~&#211;    	 ~&#211;   > 90 F8 81 7E D3 02 00 00 10 09 7F 7E D3 02 00 00 
{74} normal block at 0x000002D37E81F660, 16 bytes long.
 Data: < &#234;&#167;U&#247;           > 80 EA A7 55 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000002D37E81F610, 16 bytes long.
 Data: <@&#233;&#167;U&#247;           > 40 E9 A7 55 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002D37E81F5C0, 16 bytes long.
 Data: <&#248;W&#164;U&#247;           > F8 57 A4 55 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002D37E81F160, 16 bytes long.
 Data: <&#216;W&#164;U&#247;           > D8 57 A4 55 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002D37E81FBB0, 16 bytes long.
 Data: <P &#164;U&#247;           > 50 04 A4 55 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002D37E81F840, 16 bytes long.
 Data: <0 &#164;U&#247;           > 30 04 A4 55 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002D37E81ED00, 16 bytes long.
 Data: <&#224; &#164;U&#247;           > E0 02 A4 55 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002D37E81F930, 16 bytes long.
 Data: <  &#164;U&#247;           > 10 04 A4 55 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002D37E81F980, 16 bytes long.
 Data: <p &#164;U&#247;           > 70 04 A4 55 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002D37E81F570, 16 bytes long.
 Data: < &#192;&#162;U&#247;           > 18 C0 A2 55 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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