Task 38699422

Name test_472-GPUGRID_TEST_ATM_40STEP_20261023-36-40-RND8894_0
Workunit 31639825
Created 4 Nov 2026, 7:05:09 UTC
Sent 4 Nov 2026, 7:05:11 UTC
Report deadline 9 Nov 2026, 7:05:11 UTC
Received 4 Nov 2026, 10:16:14 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 485535
Run time 1 hours 4 min 25 sec
CPU time 56 min 34 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 16,200.74 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 681.84 MB
Peak swap size 2.38 GB
Peak disk usage 3.51 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
10:13:21 (20260): wrapper (7.9.26016): starting
10:13:21 (20260): 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
10:13:25 (20260): Library/usr/bin/tar.exe exited; CPU time 0.031250
10:13:25 (20260): 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
11:15:07 (20260): C:/Windows/system32/cmd.exe exited; CPU time 3394.375000
11:15:07 (20260): 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: 51042685 bytes.
Dumping objects ->
{3835416} normal block at 0x0000019BEA7B15A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835405} normal block at 0x0000019BEA7B0F80, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835394} normal block at 0x0000019BEA7B17D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835383} normal block at 0x0000019BEA7B0F10, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835372} normal block at 0x0000019BEA7B0C70, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835341} normal block at 0x0000019BEA85B6C0, 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) : {3835328} normal block at 0x0000019BE8D272D0, 8 bytes long.
 Data: <  a&#234;&#155;   > 00 00 61 EA 9B 01 00 00 
{3833949} normal block at 0x0000019BE8D26970, 8 bytes long.
 Data: <P`&#148;&#234;&#155;   > 50 60 94 EA 9B 01 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x0000019BE8D314F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000019BE8D32570, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x0000019BE8D328A0, 16 bytes long.
 Data: < ;&#211;&#232;&#155;           > 08 3B D3 E8 9B 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000019BE8D335C0, 16 bytes long.
 Data: <&#224;:&#211;&#232;&#155;           > E0 3A D3 E8 9B 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000019BE8D2D580, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x0000019BE8D331B0, 16 bytes long.
 Data: <&#184;:&#211;&#232;&#155;           > B8 3A D3 E8 9B 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000019BE8D33570, 16 bytes long.
 Data: < :&#211;&#232;&#155;           > 90 3A D3 E8 9B 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000019BE8D334D0, 16 bytes long.
 Data: <h:&#211;&#232;&#155;           > 68 3A D3 E8 9B 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000019BE8D33160, 16 bytes long.
 Data: <@:&#211;&#232;&#155;           > 40 3A D3 E8 9B 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000019BE8D2B730, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x0000019BE8D32F30, 16 bytes long.
 Data: < %&#211;&#232;&#155;           > 08 25 D3 E8 9B 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000019BE8D2D520, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x0000019BE8D32EE0, 16 bytes long.
 Data: <&#224;$&#211;&#232;&#155;           > E0 24 D3 E8 9B 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000019BE8D33480, 16 bytes long.
 Data: <&#184;$&#211;&#232;&#155;           > B8 24 D3 E8 9B 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000019BE8D333E0, 16 bytes long.
 Data: < $&#211;&#232;&#155;           > 90 24 D3 E8 9B 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000019BE8D32DF0, 16 bytes long.
 Data: <h$&#211;&#232;&#155;           > 68 24 D3 E8 9B 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000019BE8D330C0, 16 bytes long.
 Data: <@$&#211;&#232;&#155;           > 40 24 D3 E8 9B 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000019BE8D32D00, 16 bytes long.
 Data: < $&#211;&#232;&#155;           > 18 24 D3 E8 9B 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000019BE8D2D5E0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x0000019BE8D33070, 16 bytes long.
 Data: <&#240;#&#211;&#232;&#155;           > F0 23 D3 E8 9B 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000019BE8D323F0, 320 bytes long.
 Data: <p0&#211;&#232;&#155;   &#224;&#213;&#210;&#232;&#155;   > 70 30 D3 E8 9B 01 00 00 E0 D5 D2 E8 9B 01 00 00 
{270} normal block at 0x0000019BE8D32DA0, 16 bytes long.
 Data: < :&#211;&#232;&#155;           > 20 3A D3 E8 9B 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000019BE8D329E0, 16 bytes long.
 Data: <&#248;9&#211;&#232;&#155;           > F8 39 D3 E8 9B 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000019BE8D2C800, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x0000019BE8D33520, 16 bytes long.
 Data: <&#208;9&#211;&#232;&#155;           > D0 39 D3 E8 9B 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000019BE8D2CAA0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x0000019BE8D328F0, 16 bytes long.
 Data: < 9&#211;&#232;&#155;           > 18 39 D3 E8 9B 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000019BE8D32B20, 16 bytes long.
 Data: <&#240;8&#211;&#232;&#155;           > F0 38 D3 E8 9B 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000019BE8D32AD0, 16 bytes long.
 Data: <&#200;8&#211;&#232;&#155;           > C8 38 D3 E8 9B 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000019BE8D32FD0, 16 bytes long.
 Data: <&#160;8&#211;&#232;&#155;           > A0 38 D3 E8 9B 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000019BE8D332A0, 16 bytes long.
 Data: <x8&#211;&#232;&#155;           > 78 38 D3 E8 9B 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000019BE8D32B70, 16 bytes long.
 Data: <P8&#211;&#232;&#155;           > 50 38 D3 E8 9B 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000019BE8D32BC0, 16 bytes long.
 Data: <&#160;&#183;&#210;&#232;&#155;           > A0 B7 D2 E8 9B 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000019BE8D2B7A0, 40 bytes long.
 Data: <&#192;+&#211;&#232;&#155;   &#192;&#182;&#133;&#234;&#155;   > C0 2B D3 E8 9B 01 00 00 C0 B6 85 EA 9B 01 00 00 
{256} normal block at 0x0000019BE8D33340, 16 bytes long.
 Data: <08&#211;&#232;&#155;           > 30 38 D3 E8 9B 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000019BE8D32D50, 16 bytes long.
 Data: < 8&#211;&#232;&#155;           > 08 38 D3 E8 9B 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000019BE8D2C860, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x0000019BE8D32800, 16 bytes long.
 Data: <&#224;7&#211;&#232;&#155;           > E0 37 D3 E8 9B 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000019BE8D337E0, 992 bytes long.
 Data: < (&#211;&#232;&#155;   `&#200;&#210;&#232;&#155;   > 00 28 D3 E8 9B 01 00 00 60 C8 D2 E8 9B 01 00 00 
{88} normal block at 0x0000019BE8D2D040, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x0000019BE8D270F0, 16 bytes long.
 Data: <&#192;&#182;&#210;&#232;&#155;           > C0 B6 D2 E8 9B 01 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x0000019BE8D2B6C0, 40 bytes long.
 Data: <&#240;p&#210;&#232;&#155;   @&#208;&#210;&#232;&#155;   > F0 70 D2 E8 9B 01 00 00 40 D0 D2 E8 9B 01 00 00 
{65} normal block at 0x0000019BE8D26BF0, 16 bytes long.
 Data: < &#234;g&#184;&#247;           > 80 EA 67 B8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000019BE8D26DD0, 16 bytes long.
 Data: <@&#233;g&#184;&#247;           > 40 E9 67 B8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000019BE8D267E0, 16 bytes long.
 Data: <&#248;Wd&#184;&#247;           > F8 57 64 B8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000019BE8D26600, 16 bytes long.
 Data: <&#216;Wd&#184;&#247;           > D8 57 64 B8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000019BE8D270A0, 16 bytes long.
 Data: <P d&#184;&#247;           > 50 04 64 B8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000019BE8D26740, 16 bytes long.
 Data: <0 d&#184;&#247;           > 30 04 64 B8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000019BE8D27050, 16 bytes long.
 Data: <&#224; d&#184;&#247;           > E0 02 64 B8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000019BE8D27190, 16 bytes long.
 Data: <  d&#184;&#247;           > 10 04 64 B8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000019BE8D26AB0, 16 bytes long.
 Data: <p d&#184;&#247;           > 70 04 64 B8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000019BE8D26D80, 16 bytes long.
 Data: < &#192;b&#184;&#247;           > 18 C0 62 B8 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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