Task 38681528

Name test_320-GPUGRID_TEST_ATM_40STEP_20261023-30-40-RND1714_1
Workunit 31623124
Created 27 Oct 2026, 4:21:41 UTC
Sent 27 Oct 2026, 4:21:45 UTC
Report deadline 1 Nov 2026, 4:21:45 UTC
Received 27 Oct 2026, 6:12:18 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 583368
Run time 40 min 29 sec
CPU time 38 min 34 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 12,956.20 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 702.97 MB
Peak swap size 9.87 GB
Peak disk usage 3.87 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
06:32:41 (45508): wrapper (7.9.26016): starting
06:32:41 (45508): 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
06:32:42 (45508): Library/usr/bin/tar.exe exited; CPU time 0.015625
06:32:42 (45508): 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 'D:\ProgramData\BOINC\slots\12\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 'D:\ProgramData\BOINC\slots\12\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
07:11:47 (45508): C:/Windows/system32/cmd.exe exited; CPU time 2314.234375
07:11:47 (45508): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 43805309 bytes.
Dumping objects ->
{3835207} normal block at 0x0000019FAC4A4850, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835196} normal block at 0x0000019FAC4A4A10, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835185} normal block at 0x0000019FAC4A4620, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835174} normal block at 0x0000019FAC4A4D20, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835163} normal block at 0x0000019FAC4A4BD0, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835132} normal block at 0x0000019FAE2981A0, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835121} normal block at 0x0000019FAE2ADC60, 102 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) : {3835118} normal block at 0x0000019FAC49E260, 8 bytes long.
 Data: <  &#158;&#172;&#159;   > 00 00 9E AC 9F 01 00 00 
{3834522} normal block at 0x0000019FAE2AEAD0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833947} normal block at 0x0000019FAC49E760, 8 bytes long.
 Data: <&#176;&#214;H&#172;&#159;   > B0 D6 48 AC 9F 01 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x0000019FAC4A0550, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000019FAC495440, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x0000019FAC4A5100, 16 bytes long.
 Data: < aJ&#172;&#159;           > 18 61 4A AC 9F 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000019FAC4A4E30, 16 bytes long.
 Data: <&#240;`J&#172;&#159;           > F0 60 4A AC 9F 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000019FAC49F220, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x0000019FAC4A5380, 16 bytes long.
 Data: <&#200;`J&#172;&#159;           > C8 60 4A AC 9F 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000019FAC4A51A0, 16 bytes long.
 Data: <&#160;`J&#172;&#159;           > A0 60 4A AC 9F 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000019FAC4A5740, 16 bytes long.
 Data: <x`J&#172;&#159;           > 78 60 4A AC 9F 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000019FAC4A5B50, 16 bytes long.
 Data: <P`J&#172;&#159;           > 50 60 4A AC 9F 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000019FAC4A48C0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x0000019FAC4A5D80, 16 bytes long.
 Data: <&#200;&#253;H&#172;&#159;           > C8 FD 48 AC 9F 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000019FAC49FC40, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x0000019FAC4A5AB0, 16 bytes long.
 Data: <&#160;&#253;H&#172;&#159;           > A0 FD 48 AC 9F 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000019FAC4A5470, 16 bytes long.
 Data: <x&#253;H&#172;&#159;           > 78 FD 48 AC 9F 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000019FAC4A5D30, 16 bytes long.
 Data: <P&#253;H&#172;&#159;           > 50 FD 48 AC 9F 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000019FAC4A50B0, 16 bytes long.
 Data: <(&#253;H&#172;&#159;           > 28 FD 48 AC 9F 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000019FAC4A5060, 16 bytes long.
 Data: < &#253;H&#172;&#159;           > 00 FD 48 AC 9F 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000019FAC4A57E0, 16 bytes long.
 Data: <&#216;&#252;H&#172;&#159;           > D8 FC 48 AC 9F 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000019FAC49FE80, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x0000019FAC4A5600, 16 bytes long.
 Data: <&#176;&#252;H&#172;&#159;           > B0 FC 48 AC 9F 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000019FAC48FCB0, 320 bytes long.
 Data: < VJ&#172;&#159;    &#254;I&#172;&#159;   > 00 56 4A AC 9F 01 00 00 80 FE 49 AC 9F 01 00 00 
{269} normal block at 0x0000019FAC4A5010, 16 bytes long.
 Data: <0`J&#172;&#159;           > 30 60 4A AC 9F 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000019FAC4A56F0, 16 bytes long.
 Data: < `J&#172;&#159;           > 08 60 4A AC 9F 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000019FAC49FD00, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x0000019FAC4A53D0, 16 bytes long.
 Data: <&#224;_J&#172;&#159;           > E0 5F 4A AC 9F 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000019FAC49FB80, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x0000019FAC4A56A0, 16 bytes long.
 Data: <(_J&#172;&#159;           > 28 5F 4A AC 9F 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000019FAC4A5420, 16 bytes long.
 Data: < _J&#172;&#159;           > 00 5F 4A AC 9F 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000019FAC4A5A10, 16 bytes long.
 Data: <&#216;^J&#172;&#159;           > D8 5E 4A AC 9F 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000019FAC4A4ED0, 16 bytes long.
 Data: <&#176;^J&#172;&#159;           > B0 5E 4A AC 9F 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000019FAC4A4FC0, 16 bytes long.
 Data: < ^J&#172;&#159;           > 88 5E 4A AC 9F 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000019FAC4A5A60, 16 bytes long.
 Data: <`^J&#172;&#159;           > 60 5E 4A AC 9F 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000019FAC4A58D0, 16 bytes long.
 Data: <&#240;JJ&#172;&#159;           > F0 4A 4A AC 9F 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000019FAC4A4AF0, 40 bytes long.
 Data: <&#208;XJ&#172;&#159;   &#160; )&#174;&#159;   > D0 58 4A AC 9F 01 00 00 A0 81 29 AE 9F 01 00 00 
{255} normal block at 0x0000019FAC4A5510, 16 bytes long.
 Data: <@^J&#172;&#159;           > 40 5E 4A AC 9F 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000019FAC4A5790, 16 bytes long.
 Data: < ^J&#172;&#159;           > 18 5E 4A AC 9F 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000019FAC49FDC0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x0000019FAC4A5B00, 16 bytes long.
 Data: <&#240;]J&#172;&#159;           > F0 5D 4A AC 9F 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x0000019FAC4A5DF0, 992 bytes long.
 Data: < [J&#172;&#159;   &#192;&#253;I&#172;&#159;   > 00 5B 4A AC 9F 01 00 00 C0 FD 49 AC 9F 01 00 00 
{87} normal block at 0x0000019FAC49F460, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x0000019FAC49E3F0, 16 bytes long.
 Data: < &#198;H&#172;&#159;           > 20 C6 48 AC 9F 01 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x0000019FAC48C620, 40 bytes long.
 Data: <&#240;&#227;I&#172;&#159;   `&#244;I&#172;&#159;   > F0 E3 49 AC 9F 01 00 00 60 F4 49 AC 9F 01 00 00 
{64} normal block at 0x0000019FAC49E620, 16 bytes long.
 Data: < &#234;n9&#247;           > 80 EA 6E 39 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000019FAC49EDF0, 16 bytes long.
 Data: <@&#233;n9&#247;           > 40 E9 6E 39 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000019FAC49EAD0, 16 bytes long.
 Data: <&#248;Wk9&#247;           > F8 57 6B 39 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000019FAC49E9E0, 16 bytes long.
 Data: <&#216;Wk9&#247;           > D8 57 6B 39 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000019FAC49E580, 16 bytes long.
 Data: <P k9&#247;           > 50 04 6B 39 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000019FAC49E530, 16 bytes long.
 Data: <0 k9&#247;           > 30 04 6B 39 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000019FAC49E170, 16 bytes long.
 Data: <&#224; k9&#247;           > E0 02 6B 39 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000019FAC49E030, 16 bytes long.
 Data: <  k9&#247;           > 10 04 6B 39 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000019FAC49E710, 16 bytes long.
 Data: <p k9&#247;           > 70 04 6B 39 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000019FAC49EA80, 16 bytes long.
 Data: < &#192;i9&#247;           > 18 C0 69 39 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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