Task 38693995

Name test_41-GPUGRID_TEST_ATM_40STEP_20261023-21-40-RND4048_1
Workunit 31612546
Created 30 Oct 2026, 17:04:29 UTC
Sent 30 Oct 2026, 17:04:40 UTC
Report deadline 4 Nov 2026, 17:04:40 UTC
Received 30 Oct 2026, 19:17:36 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 629236
Run time 1 hours 19 min 54 sec
CPU time 1 hours 12 min 7 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 13,386.28 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 680.47 MB
Peak swap size 5.35 GB
Peak disk usage 3.95 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
18:57:04 (18332): wrapper (7.9.26016): starting
18:57:04 (18332): 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
18:57:06 (18332): Library/usr/bin/tar.exe exited; CPU time 0.015625
18:57:06 (18332): 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\13\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\13\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
20:14:49 (18332): C:/Windows/system32/cmd.exe exited; CPU time 4327.906250
20:14:49 (18332): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 86586248 bytes.
Dumping objects ->
{3835279} normal block at 0x000001EDB8610C30, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835268} normal block at 0x000001EDB8610F40, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835257} normal block at 0x000001EDB8611250, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835246} normal block at 0x000001EDB8610A00, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835235} normal block at 0x000001EDB8610AE0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835204} normal block at 0x000001EDB86BC650, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835193} normal block at 0x000001EDB868A4F0, 85 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) : {3835190} normal block at 0x000001EDB6A97430, 8 bytes long.
 Data: <  F&#184;&#237;   > 00 00 46 B8 ED 01 00 00 
{3834561} normal block at 0x000001EDB868A090, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833951} normal block at 0x000001EDB6A973E0, 8 bytes long.
 Data: <` z&#184;&#237;   > 60 80 7A B8 ED 01 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000001EDB6AA2530, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001EDB6AA3470, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x000001EDB6AA3BB0, 16 bytes long.
 Data: < J&#170;&#182;&#237;           > 08 4A AA B6 ED 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001EDB6AA43D0, 16 bytes long.
 Data: <&#224;I&#170;&#182;&#237;           > E0 49 AA B6 ED 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001EDB6A9C9D0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x000001EDB6AA4380, 16 bytes long.
 Data: <&#184;I&#170;&#182;&#237;           > B8 49 AA B6 ED 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001EDB6AA38E0, 16 bytes long.
 Data: < I&#170;&#182;&#237;           > 90 49 AA B6 ED 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001EDB6AA4100, 16 bytes long.
 Data: <hI&#170;&#182;&#237;           > 68 49 AA B6 ED 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001EDB6AA4010, 16 bytes long.
 Data: <@I&#170;&#182;&#237;           > 40 49 AA B6 ED 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001EDB6A9BA10, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x000001EDB6AA3FC0, 16 bytes long.
 Data: < 4&#170;&#182;&#237;           > 08 34 AA B6 ED 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001EDB6A9CFD0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x000001EDB6AA3610, 16 bytes long.
 Data: <&#224;3&#170;&#182;&#237;           > E0 33 AA B6 ED 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001EDB6AA3F70, 16 bytes long.
 Data: <&#184;3&#170;&#182;&#237;           > B8 33 AA B6 ED 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001EDB6AA3F20, 16 bytes long.
 Data: < 3&#170;&#182;&#237;           > 90 33 AA B6 ED 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001EDB6AA35C0, 16 bytes long.
 Data: <h3&#170;&#182;&#237;           > 68 33 AA B6 ED 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001EDB6AA3890, 16 bytes long.
 Data: <@3&#170;&#182;&#237;           > 40 33 AA B6 ED 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001EDB6AA3B60, 16 bytes long.
 Data: < 3&#170;&#182;&#237;           > 18 33 AA B6 ED 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001EDB6A9CD30, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x000001EDB6AA3B10, 16 bytes long.
 Data: <&#240;2&#170;&#182;&#237;           > F0 32 AA B6 ED 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001EDB6AA32F0, 320 bytes long.
 Data: < ;&#170;&#182;&#237;   0&#205;&#169;&#182;&#237;   > 10 3B AA B6 ED 01 00 00 30 CD A9 B6 ED 01 00 00 
{271} normal block at 0x000001EDB6AA39D0, 16 bytes long.
 Data: < I&#170;&#182;&#237;           > 20 49 AA B6 ED 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001EDB6AA3750, 16 bytes long.
 Data: <&#248;H&#170;&#182;&#237;           > F8 48 AA B6 ED 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001EDB6A9CF70, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x000001EDB6AA3ED0, 16 bytes long.
 Data: <&#208;H&#170;&#182;&#237;           > D0 48 AA B6 ED 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001EDB6A9D810, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x000001EDB6AA3CA0, 16 bytes long.
 Data: < H&#170;&#182;&#237;           > 18 48 AA B6 ED 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001EDB6AA3E80, 16 bytes long.
 Data: <&#240;G&#170;&#182;&#237;           > F0 47 AA B6 ED 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001EDB6AA3E30, 16 bytes long.
 Data: <&#200;G&#170;&#182;&#237;           > C8 47 AA B6 ED 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001EDB6AA44C0, 16 bytes long.
 Data: <&#160;G&#170;&#182;&#237;           > A0 47 AA B6 ED 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001EDB6AA37F0, 16 bytes long.
 Data: <xG&#170;&#182;&#237;           > 78 47 AA B6 ED 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001EDB6AA4150, 16 bytes long.
 Data: <PG&#170;&#182;&#237;           > 50 47 AA B6 ED 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001EDB6AA41F0, 16 bytes long.
 Data: <P&#184;&#169;&#182;&#237;           > 50 B8 A9 B6 ED 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001EDB6A9B850, 40 bytes long.
 Data: <&#240;A&#170;&#182;&#237;   P&#198;k&#184;&#237;   > F0 41 AA B6 ED 01 00 00 50 C6 6B B8 ED 01 00 00 
{257} normal block at 0x000001EDB6AA3700, 16 bytes long.
 Data: <0G&#170;&#182;&#237;           > 30 47 AA B6 ED 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001EDB6AA3930, 16 bytes long.
 Data: < G&#170;&#182;&#237;           > 08 47 AA B6 ED 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001EDB6A9CEB0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x000001EDB6AA3570, 16 bytes long.
 Data: <&#224;F&#170;&#182;&#237;           > E0 46 AA B6 ED 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001EDB6AA46E0, 992 bytes long.
 Data: <p5&#170;&#182;&#237;   &#176;&#206;&#169;&#182;&#237;   > 70 35 AA B6 ED 01 00 00 B0 CE A9 B6 ED 01 00 00 
{89} normal block at 0x000001EDB6A9CA30, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x000001EDB6A96940, 16 bytes long.
 Data: <&#240;&#179;&#169;&#182;&#237;           > F0 B3 A9 B6 ED 01 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000001EDB6A9B3F0, 40 bytes long.
 Data: <@i&#169;&#182;&#237;   0&#202;&#169;&#182;&#237;   > 40 69 A9 B6 ED 01 00 00 30 CA A9 B6 ED 01 00 00 
{66} normal block at 0x000001EDB6A968F0, 16 bytes long.
 Data: < &#234; &#177;&#247;           > 80 EA 9D B1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001EDB6A97340, 16 bytes long.
 Data: <@&#233; &#177;&#247;           > 40 E9 9D B1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001EDB6A96990, 16 bytes long.
 Data: <&#248;W&#154;&#177;&#247;           > F8 57 9A B1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001EDB6A96760, 16 bytes long.
 Data: <&#216;W&#154;&#177;&#247;           > D8 57 9A B1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001EDB6A96DF0, 16 bytes long.
 Data: <P &#154;&#177;&#247;           > 50 04 9A B1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001EDB6A97480, 16 bytes long.
 Data: <0 &#154;&#177;&#247;           > 30 04 9A B1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001EDB6A97250, 16 bytes long.
 Data: <&#224; &#154;&#177;&#247;           > E0 02 9A B1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001EDB6A96DA0, 16 bytes long.
 Data: <  &#154;&#177;&#247;           > 10 04 9A B1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001EDB6A968A0, 16 bytes long.
 Data: <p &#154;&#177;&#247;           > 70 04 9A B1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001EDB6A96AD0, 16 bytes long.
 Data: < &#192; &#177;&#247;           > 18 C0 98 B1 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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