Task 38676272

Name test_165-GPUGRID_TEST_ATM_40STEP_20261023-16-40-RND5467_0
Workunit 31618200
Created 26 Oct 2026, 10:47:50 UTC
Sent 26 Oct 2026, 10:47:59 UTC
Report deadline 31 Oct 2026, 10:47:59 UTC
Received 26 Oct 2026, 12:08:27 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 654845
Run time 26 min 3 sec
CPU time 20 min 2 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 32,075.31 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 722.76 MB
Peak swap size 1.66 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
13:42:11 (7792): wrapper (7.9.26016): starting
13:42:11 (7792): 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
13:42:12 (7792): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:42:12 (7792): 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
14:06:20 (7792): C:/Windows/system32/cmd.exe exited; CPU time 1202.796875
14:06:20 (7792): called boinc_finish(0)
0 bytes in 0 Free Blocks.
576 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: 17896001 bytes.
Dumping objects ->
{3835468} normal block at 0x0000027CA47AD8B0, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835457} normal block at 0x0000027CA47AD370, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835446} normal block at 0x0000027CA47ADFB0, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835435} normal block at 0x0000027CA2C1B7D0, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835424} normal block at 0x0000027CA2C1B680, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835393} normal block at 0x0000027CA47F4820, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835382} normal block at 0x0000027CA48517E0, 160 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) : {3835379} normal block at 0x0000027CA2C15F50, 8 bytes long.
 Data: <  &#188;&#162;|   > 00 00 BC A2 7C 02 00 00 
{3834658} normal block at 0x0000027CA4851620, 160 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 0x0000027CA2C16950, 8 bytes long.
 Data: <&#192; &#133;&#164;|   > C0 1F 85 A4 7C 02 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x0000027CA2C20110, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000027CA2C0AE00, 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 0x0000027CA2C21880, 16 bytes long.
 Data: <&#200;7&#194;&#162;|           > C8 37 C2 A2 7C 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000027CA2C21420, 16 bytes long.
 Data: <&#160;7&#194;&#162;|           > A0 37 C2 A2 7C 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000027CA2C1C6E0, 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 0x0000027CA2C21100, 16 bytes long.
 Data: <x7&#194;&#162;|           > 78 37 C2 A2 7C 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000027CA2C21010, 16 bytes long.
 Data: <P7&#194;&#162;|           > 50 37 C2 A2 7C 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000027CA2C20FC0, 16 bytes long.
 Data: <(7&#194;&#162;|           > 28 37 C2 A2 7C 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000027CA2C21600, 16 bytes long.
 Data: < 7&#194;&#162;|           > 00 37 C2 A2 7C 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000027CA2C1B6F0, 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 0x0000027CA2C21330, 16 bytes long.
 Data: <&#200;Z&#192;&#162;|           > C8 5A C0 A2 7C 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000027CA2C1C5C0, 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 0x0000027CA2C20F20, 16 bytes long.
 Data: <&#160;Z&#192;&#162;|           > A0 5A C0 A2 7C 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000027CA2C21240, 16 bytes long.
 Data: <xZ&#192;&#162;|           > 78 5A C0 A2 7C 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000027CA2C215B0, 16 bytes long.
 Data: <PZ&#192;&#162;|           > 50 5A C0 A2 7C 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000027CA2C216F0, 16 bytes long.
 Data: <(Z&#192;&#162;|           > 28 5A C0 A2 7C 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000027CA2C21510, 16 bytes long.
 Data: < Z&#192;&#162;|           > 00 5A C0 A2 7C 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000027CA2C219C0, 16 bytes long.
 Data: <&#216;Y&#192;&#162;|           > D8 59 C0 A2 7C 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000027CA2C1CC80, 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 0x0000027CA2C21380, 16 bytes long.
 Data: <&#176;Y&#192;&#162;|           > B0 59 C0 A2 7C 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000027CA2C059B0, 320 bytes long.
 Data: <  &#194;&#162;|    &#204;&#193;&#162;|   > 80 13 C2 A2 7C 02 00 00 80 CC C1 A2 7C 02 00 00 
{269} normal block at 0x0000027CA2C21B00, 16 bytes long.
 Data: <&#224;6&#194;&#162;|           > E0 36 C2 A2 7C 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000027CA2C21B50, 16 bytes long.
 Data: <&#184;6&#194;&#162;|           > B8 36 C2 A2 7C 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000027CA2C1CAA0, 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 0x0000027CA2C214C0, 16 bytes long.
 Data: < 6&#194;&#162;|           > 90 36 C2 A2 7C 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000027CA2C1C680, 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 0x0000027CA2C21E20, 16 bytes long.
 Data: <&#216;5&#194;&#162;|           > D8 35 C2 A2 7C 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000027CA2C21830, 16 bytes long.
 Data: <&#176;5&#194;&#162;|           > B0 35 C2 A2 7C 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000027CA2C21CE0, 16 bytes long.
 Data: < 5&#194;&#162;|           > 88 35 C2 A2 7C 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000027CA2C21970, 16 bytes long.
 Data: <`5&#194;&#162;|           > 60 35 C2 A2 7C 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000027CA2C21920, 16 bytes long.
 Data: <85&#194;&#162;|           > 38 35 C2 A2 7C 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000027CA2C21560, 16 bytes long.
 Data: < 5&#194;&#162;|           > 10 35 C2 A2 7C 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000027CA2C211F0, 16 bytes long.
 Data: < &#179;&#193;&#162;|           > 00 B3 C1 A2 7C 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000027CA2C1B300, 40 bytes long.
 Data: <&#240; &#194;&#162;|    H &#164;|   > F0 11 C2 A2 7C 02 00 00 20 48 7F A4 7C 02 00 00 
{255} normal block at 0x0000027CA2C21C90, 16 bytes long.
 Data: <&#240;4&#194;&#162;|           > F0 34 C2 A2 7C 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000027CA2C21C40, 16 bytes long.
 Data: <&#200;4&#194;&#162;|           > C8 34 C2 A2 7C 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000027CA2C1CE00, 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 0x0000027CA2C21DD0, 16 bytes long.
 Data: <&#160;4&#194;&#162;|           > A0 34 C2 A2 7C 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x0000027CA2C234A0, 992 bytes long.
 Data: <&#208; &#194;&#162;|    &#206;&#193;&#162;|   > D0 1D C2 A2 7C 02 00 00 00 CE C1 A2 7C 02 00 00 
{87} normal block at 0x0000027CA2C1CC20, 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 0x0000027CA2C16270, 16 bytes long.
 Data: <@&#184;&#193;&#162;|           > 40 B8 C1 A2 7C 02 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x0000027CA2C1B840, 40 bytes long.
 Data: <pb&#193;&#162;|    &#204;&#193;&#162;|   > 70 62 C1 A2 7C 02 00 00 20 CC C1 A2 7C 02 00 00 
{64} normal block at 0x0000027CA2C16A90, 16 bytes long.
 Data: < &#234;3&#174;&#247;           > 80 EA 33 AE F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000027CA2C168B0, 16 bytes long.
 Data: <@&#233;3&#174;&#247;           > 40 E9 33 AE F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000027CA2C16B30, 16 bytes long.
 Data: <&#248;W0&#174;&#247;           > F8 57 30 AE F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000027CA2C16450, 16 bytes long.
 Data: <&#216;W0&#174;&#247;           > D8 57 30 AE F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000027CA2C164A0, 16 bytes long.
 Data: <P 0&#174;&#247;           > 50 04 30 AE F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000027CA2C15FF0, 16 bytes long.
 Data: <0 0&#174;&#247;           > 30 04 30 AE F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000027CA2C16C70, 16 bytes long.
 Data: <&#224; 0&#174;&#247;           > E0 02 30 AE F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000027CA2C161D0, 16 bytes long.
 Data: <  0&#174;&#247;           > 10 04 30 AE F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000027CA2C163B0, 16 bytes long.
 Data: <p 0&#174;&#247;           > 70 04 30 AE F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000027CA2C169F0, 16 bytes long.
 Data: < &#192;.&#174;&#247;           > 18 C0 2E AE F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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