Task 38683967

Name test_23-GPUGRID_TEST_ATM_40STEP_20261023-39-40-RND6556_0
Workunit 31625500
Created 27 Oct 2026, 14:07:22 UTC
Sent 27 Oct 2026, 14:07:28 UTC
Report deadline 1 Nov 2026, 14:07:28 UTC
Received 27 Oct 2026, 15:33:10 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 514949
Run time 38 min 34 sec
CPU time 36 min 11 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 11,343.40 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 671.22 MB
Peak swap size 5.29 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
09:55:17 (12516): wrapper (7.9.26016): starting
09:55:17 (12516): 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
09:55:25 (12516): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:55:25 (12516): 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\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 'D:\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
10:32:44 (12516): C:/Windows/system32/cmd.exe exited; CPU time 2171.015625
10:32:44 (12516): called boinc_finish(0)
0 bytes in 0 Free Blocks.
526 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: 35906781 bytes.
Dumping objects ->
{3835319} normal block at 0x0000025BBF542310, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835308} normal block at 0x0000025BBF542930, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835297} normal block at 0x0000025BBF5429A0, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835286} normal block at 0x0000025BBDADD8C0, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835275} normal block at 0x0000025BBDADD620, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835244} normal block at 0x0000025BBF5ED960, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835233} normal block at 0x0000025BBF6DA660, 135 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) : {3835230} normal block at 0x0000025BBDAD8E60, 8 bytes long.
 Data: <  6&#191;[   > 00 00 36 BF 5B 02 00 00 
{3834589} normal block at 0x0000025BBF6DB0F0, 135 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833949} normal block at 0x0000025BBDAD86E0, 8 bytes long.
 Data: < &#232;T&#191;[   > 90 E8 54 BF 5B 02 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x0000025BBDAE1CF0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000025BBDAC60E0, 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 0x0000025BBDAE2E20, 16 bytes long.
 Data: <&#200;U&#174;&#189;[           > C8 55 AE BD 5B 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000025BBDAE3190, 16 bytes long.
 Data: <&#160;U&#174;&#189;[           > A0 55 AE BD 5B 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000025BBDADEF90, 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 0x0000025BBDAE3140, 16 bytes long.
 Data: <xU&#174;&#189;[           > 78 55 AE BD 5B 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000025BBDAE3000, 16 bytes long.
 Data: <PU&#174;&#189;[           > 50 55 AE BD 5B 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000025BBDAE2EC0, 16 bytes long.
 Data: <(U&#174;&#189;[           > 28 55 AE BD 5B 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000025BBDAE2D30, 16 bytes long.
 Data: < U&#174;&#189;[           > 00 55 AE BD 5B 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000025BBDADD770, 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 0x0000025BBDAE2DD0, 16 bytes long.
 Data: <x`&#172;&#189;[           > 78 60 AC BD 5B 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000025BBDADEBD0, 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 0x0000025BBDAE2D80, 16 bytes long.
 Data: <P`&#172;&#189;[           > 50 60 AC BD 5B 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000025BBDAE3230, 16 bytes long.
 Data: <(`&#172;&#189;[           > 28 60 AC BD 5B 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000025BBDAE3A50, 16 bytes long.
 Data: < `&#172;&#189;[           > 00 60 AC BD 5B 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000025BBDAE2CE0, 16 bytes long.
 Data: <&#216;_&#172;&#189;[           > D8 5F AC BD 5B 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000025BBDAE3A00, 16 bytes long.
 Data: <&#176;_&#172;&#189;[           > B0 5F AC BD 5B 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000025BBDAE30F0, 16 bytes long.
 Data: < _&#172;&#189;[           > 88 5F AC BD 5B 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000025BBDADF770, 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 0x0000025BBDAE39B0, 16 bytes long.
 Data: <`_&#172;&#189;[           > 60 5F AC BD 5B 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000025BBDAC5F60, 320 bytes long.
 Data: <&#176;9&#174;&#189;[   p&#247;&#173;&#189;[   > B0 39 AE BD 5B 02 00 00 70 F7 AD BD 5B 02 00 00 
{270} normal block at 0x0000025BBDAE3050, 16 bytes long.
 Data: <&#224;T&#174;&#189;[           > E0 54 AE BD 5B 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000025BBDAE36E0, 16 bytes long.
 Data: <&#184;T&#174;&#189;[           > B8 54 AE BD 5B 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000025BBDADF7D0, 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 0x0000025BBDAE3B40, 16 bytes long.
 Data: < T&#174;&#189;[           > 90 54 AE BD 5B 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000025BBDADFA10, 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 0x0000025BBDAE30A0, 16 bytes long.
 Data: <&#216;S&#174;&#189;[           > D8 53 AE BD 5B 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000025BBDAE3870, 16 bytes long.
 Data: <&#176;S&#174;&#189;[           > B0 53 AE BD 5B 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000025BBDAE2F10, 16 bytes long.
 Data: < S&#174;&#189;[           > 88 53 AE BD 5B 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000025BBDAE35F0, 16 bytes long.
 Data: <`S&#174;&#189;[           > 60 53 AE BD 5B 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000025BBDAE2E70, 16 bytes long.
 Data: <8S&#174;&#189;[           > 38 53 AE BD 5B 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000025BBDAE2C90, 16 bytes long.
 Data: < S&#174;&#189;[           > 10 53 AE BD 5B 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000025BBDAE3AA0, 16 bytes long.
 Data: <&#240;&#218;&#173;&#189;[           > F0 DA AD BD 5B 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000025BBDADDAF0, 40 bytes long.
 Data: <&#160;:&#174;&#189;[   `&#217;^&#191;[   > A0 3A AE BD 5B 02 00 00 60 D9 5E BF 5B 02 00 00 
{256} normal block at 0x0000025BBDAE3B90, 16 bytes long.
 Data: <&#240;R&#174;&#189;[           > F0 52 AE BD 5B 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000025BBDAE33C0, 16 bytes long.
 Data: <&#200;R&#174;&#189;[           > C8 52 AE BD 5B 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000025BBDADEFF0, 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 0x0000025BBDAE2FB0, 16 bytes long.
 Data: <&#160;R&#174;&#189;[           > A0 52 AE BD 5B 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000025BBDAE52A0, 992 bytes long.
 Data: <&#176;/&#174;&#189;[   &#240;&#239;&#173;&#189;[   > B0 2F AE BD 5B 02 00 00 F0 EF AD BD 5B 02 00 00 
{88} normal block at 0x0000025BBDADEED0, 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 0x0000025BBDAD8690, 16 bytes long.
 Data: <&#208;&#212;&#173;&#189;[           > D0 D4 AD BD 5B 02 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x0000025BBDADD4D0, 40 bytes long.
 Data: < &#134;&#173;&#189;[   &#208;&#238;&#173;&#189;[   > 90 86 AD BD 5B 02 00 00 D0 EE AD BD 5B 02 00 00 
{65} normal block at 0x0000025BBDAD8460, 16 bytes long.
 Data: < &#234;  &#247;           > 80 EA 1C 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000025BBDAD8410, 16 bytes long.
 Data: <@&#233;  &#247;           > 40 E9 1C 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000025BBDAD8AA0, 16 bytes long.
 Data: <&#248;W  &#247;           > F8 57 19 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000025BBDAD82D0, 16 bytes long.
 Data: <&#216;W  &#247;           > D8 57 19 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000025BBDAD9090, 16 bytes long.
 Data: <P   &#247;           > 50 04 19 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000025BBDAD8DC0, 16 bytes long.
 Data: <0   &#247;           > 30 04 19 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000025BBDAD8640, 16 bytes long.
 Data: <&#224;   &#247;           > E0 02 19 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000025BBDAD89B0, 16 bytes long.
 Data: <    &#247;           > 10 04 19 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000025BBDAD8550, 16 bytes long.
 Data: <p   &#247;           > 70 04 19 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000025BBDAD9040, 16 bytes long.
 Data: < &#192;  &#247;           > 18 C0 17 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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