Task 38688479

Name test_552-GPUGRID_TEST_ATM_40STEP_20261023-25-40-RND0621_0
Workunit 31629827
Created 28 Oct 2026, 14:09:52 UTC
Sent 28 Oct 2026, 14:09:55 UTC
Report deadline 2 Nov 2026, 14:09:55 UTC
Received 28 Oct 2026, 15:44:49 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 618582
Run time 29 min 42 sec
CPU time 19 min 38 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 83,070.51 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 750.00 MB
Peak swap size 13.15 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
08:14:00 (8980): wrapper (7.9.26016): starting
08:14:00 (8980): 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
08:14:11 (8980): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:14:11 (8980): 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\34\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\34\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
08:43:20 (8980): C:/Windows/system32/cmd.exe exited; CPU time 1178.687500
08:43:21 (8980): called boinc_finish(0)
0 bytes in 0 Free Blocks.
566 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: 20682621 bytes.
Dumping objects ->
{3835569} normal block at 0x000001EAD98DCFF0, 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 0x000001EAD7B05040, 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 0x000001EAD7B04E10, 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 0x000001EAD7B04DA0, 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 0x000001EAD7B04BE0, 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 0x000001EAD9926340, 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 0x000001EAD9983160, 155 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 0x000001EAD7AFF200, 8 bytes long.
 Data: <  &#242;&#215;&#234;   > 00 00 F2 D7 EA 01 00 00 
{3834699} normal block at 0x000001EAD99835C0, 155 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x000001EAD7AFEB70, 8 bytes long.
 Data: < z&#145;&#217;&#234;   > 00 7A 91 D9 EA 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001EAD7B006E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001EAD7AEEE70, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000001EAD7B05DD0, 16 bytes long.
 Data: <8d&#176;&#215;&#234;           > 38 64 B0 D7 EA 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001EAD7B058D0, 16 bytes long.
 Data: < d&#176;&#215;&#234;           > 10 64 B0 D7 EA 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001EAD7AFF830, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000001EAD7B054C0, 16 bytes long.
 Data: <&#232;c&#176;&#215;&#234;           > E8 63 B0 D7 EA 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001EAD7B05740, 16 bytes long.
 Data: <&#192;c&#176;&#215;&#234;           > C0 63 B0 D7 EA 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001EAD7B05EC0, 16 bytes long.
 Data: < c&#176;&#215;&#234;           > 98 63 B0 D7 EA 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001EAD7B05650, 16 bytes long.
 Data: <pc&#176;&#215;&#234;           > 70 63 B0 D7 EA 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001EAD7B04C50, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000001EAD7B05A10, 16 bytes long.
 Data: < &#182;&#174;&#215;&#234;           > 08 B6 AE D7 EA 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001EAD7B00130, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000001EAD7B05600, 16 bytes long.
 Data: <&#224;&#181;&#174;&#215;&#234;           > E0 B5 AE D7 EA 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001EAD7B056A0, 16 bytes long.
 Data: <&#184;&#181;&#174;&#215;&#234;           > B8 B5 AE D7 EA 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001EAD7B055B0, 16 bytes long.
 Data: < &#181;&#174;&#215;&#234;           > 90 B5 AE D7 EA 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001EAD7B05420, 16 bytes long.
 Data: <h&#181;&#174;&#215;&#234;           > 68 B5 AE D7 EA 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001EAD7B05CE0, 16 bytes long.
 Data: <@&#181;&#174;&#215;&#234;           > 40 B5 AE D7 EA 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001EAD7B056F0, 16 bytes long.
 Data: < &#181;&#174;&#215;&#234;           > 18 B5 AE D7 EA 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001EAD7AFFC50, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x000001EAD7B06000, 16 bytes long.
 Data: <&#240;&#180;&#174;&#215;&#234;           > F0 B4 AE D7 EA 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001EAD7AEB4F0, 320 bytes long.
 Data: < `&#176;&#215;&#234;   P&#252;&#175;&#215;&#234;   > 00 60 B0 D7 EA 01 00 00 50 FC AF D7 EA 01 00 00 
{276} normal block at 0x000001EAD7B053D0, 16 bytes long.
 Data: <Pc&#176;&#215;&#234;           > 50 63 B0 D7 EA 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001EAD7B05F10, 16 bytes long.
 Data: <(c&#176;&#215;&#234;           > 28 63 B0 D7 EA 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001EAD7AFFB30, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000001EAD7B05D80, 16 bytes long.
 Data: < c&#176;&#215;&#234;           > 00 63 B0 D7 EA 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001EAD7AFF5F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000001EAD7B05880, 16 bytes long.
 Data: <Hb&#176;&#215;&#234;           > 48 62 B0 D7 EA 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001EAD7B05FB0, 16 bytes long.
 Data: < b&#176;&#215;&#234;           > 20 62 B0 D7 EA 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001EAD7B05D30, 16 bytes long.
 Data: <&#248;a&#176;&#215;&#234;           > F8 61 B0 D7 EA 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001EAD7B059C0, 16 bytes long.
 Data: <&#208;a&#176;&#215;&#234;           > D0 61 B0 D7 EA 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001EAD7B05290, 16 bytes long.
 Data: <&#168;a&#176;&#215;&#234;           > A8 61 B0 D7 EA 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001EAD7B060A0, 16 bytes long.
 Data: < a&#176;&#215;&#234;           > 80 61 B0 D7 EA 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001EAD7B052E0, 16 bytes long.
 Data: < J&#176;&#215;&#234;           > 20 4A B0 D7 EA 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001EAD7B04A20, 40 bytes long.
 Data: <&#224;R&#176;&#215;&#234;   @c&#146;&#217;&#234;   > E0 52 B0 D7 EA 01 00 00 40 63 92 D9 EA 01 00 00 
{262} normal block at 0x000001EAD7B05380, 16 bytes long.
 Data: <`a&#176;&#215;&#234;           > 60 61 B0 D7 EA 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001EAD7B05920, 16 bytes long.
 Data: <8a&#176;&#215;&#234;           > 38 61 B0 D7 EA 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001EAD7AFF9B0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000001EAD7B05330, 16 bytes long.
 Data: < a&#176;&#215;&#234;           > 10 61 B0 D7 EA 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001EAD7B06110, 992 bytes long.
 Data: <0S&#176;&#215;&#234;   &#176;&#249;&#175;&#215;&#234;   > 30 53 B0 D7 EA 01 00 00 B0 F9 AF D7 EA 01 00 00 
{94} normal block at 0x000001EAD7AFF7D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000001EAD7AFF480, 16 bytes long.
 Data: <&#208;&#211;&#174;&#215;&#234;           > D0 D3 AE D7 EA 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001EAD7AED3D0, 40 bytes long.
 Data: < &#244;&#175;&#215;&#234;   &#208;&#247;&#175;&#215;&#234;   > 80 F4 AF D7 EA 01 00 00 D0 F7 AF D7 EA 01 00 00 
{71} normal block at 0x000001EAD7AFF110, 16 bytes long.
 Data: < &#234;#A&#247;           > 80 EA 23 41 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001EAD7AFEB20, 16 bytes long.
 Data: <@&#233;#A&#247;           > 40 E9 23 41 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001EAD7AFEC10, 16 bytes long.
 Data: <&#248;W A&#247;           > F8 57 20 41 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001EAD7AFF430, 16 bytes long.
 Data: <&#216;W A&#247;           > D8 57 20 41 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001EAD7AFE6C0, 16 bytes long.
 Data: <P  A&#247;           > 50 04 20 41 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001EAD7AFEBC0, 16 bytes long.
 Data: <0  A&#247;           > 30 04 20 41 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001EAD7AFE9E0, 16 bytes long.
 Data: <&#224;  A&#247;           > E0 02 20 41 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001EAD7AFF070, 16 bytes long.
 Data: <   A&#247;           > 10 04 20 41 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001EAD7AFE7B0, 16 bytes long.
 Data: <p  A&#247;           > 70 04 20 41 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001EAD7AFEEE0, 16 bytes long.
 Data: < &#192; A&#247;           > 18 C0 1E 41 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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