Task 38681069

Name test_458-GPUGRID_TEST_ATM_40STEP_20261023-20-40-RND1589_1
Workunit 31622716
Created 27 Oct 2026, 2:29:54 UTC
Sent 27 Oct 2026, 2:30:03 UTC
Report deadline 1 Nov 2026, 2:30:03 UTC
Received 27 Oct 2026, 8:04:35 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 639498
Run time 1 hours 39 min 7 sec
CPU time 1 hours 23 min 15 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 4,085.14 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 653.18 MB
Peak swap size 2.22 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
00:26:57 (7576): wrapper (7.9.26016): starting
00:26:58 (7576): 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
00:27:01 (7576): Library/usr/bin/tar.exe exited; CPU time 0.015625
00:27:01 (7576): 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\6\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\6\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
02:03:46 (7576): C:/Windows/system32/cmd.exe exited; CPU time 4995.703125
02:03:46 (7576): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 64295503 bytes.
Dumping objects ->
{3835279} normal block at 0x0000019768CA6010, 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 0x0000019768CA5C20, 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 0x0000019768CA6240, 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 0x0000019768CA5B40, 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 0x0000019768CA6160, 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 0x000001976A71D860, 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 0x0000019768C82E10, 235 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 0x0000019768C76290, 8 bytes long.
 Data: <  ej&#151;   > 00 00 65 6A 97 01 00 00 
{3834573} normal block at 0x0000019768C82490, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833945} normal block at 0x0000019768C764C0, 8 bytes long.
 Data: <&#176;&#165;|j&#151;   > B0 A5 7C 6A 97 01 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x0000019768C800A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000019768C81120, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x0000019768C81810, 16 bytes long.
 Data: < 5&#200;h&#151;           > 18 35 C8 68 97 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000019768C815E0, 16 bytes long.
 Data: <&#240;4&#200;h&#151;           > F0 34 C8 68 97 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000019768C77E70, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x0000019768C81220, 16 bytes long.
 Data: <&#200;4&#200;h&#151;           > C8 34 C8 68 97 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000019768C81CC0, 16 bytes long.
 Data: <&#160;4&#200;h&#151;           > A0 34 C8 68 97 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000019768C81AE0, 16 bytes long.
 Data: <x4&#200;h&#151;           > 78 34 C8 68 97 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000019768C81720, 16 bytes long.
 Data: <P4&#200;h&#151;           > 50 34 C8 68 97 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000019768C7D920, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x0000019768C820D0, 16 bytes long.
 Data: <&#184; &#200;h&#151;           > B8 10 C8 68 97 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000019768C78050, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x0000019768C81590, 16 bytes long.
 Data: <  &#200;h&#151;           > 90 10 C8 68 97 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000019768C81B80, 16 bytes long.
 Data: <h &#200;h&#151;           > 68 10 C8 68 97 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000019768C81450, 16 bytes long.
 Data: <@ &#200;h&#151;           > 40 10 C8 68 97 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000019768C81400, 16 bytes long.
 Data: <  &#200;h&#151;           > 18 10 C8 68 97 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000019768C81950, 16 bytes long.
 Data: <&#240; &#200;h&#151;           > F0 0F C8 68 97 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000019768C82120, 16 bytes long.
 Data: <&#200; &#200;h&#151;           > C8 0F C8 68 97 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000019768C77E10, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x0000019768C81D60, 16 bytes long.
 Data: <&#160; &#200;h&#151;           > A0 0F C8 68 97 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000019768C80FA0, 320 bytes long.
 Data: <` &#200;h&#151;    ~&#199;h&#151;   > 60 1D C8 68 97 01 00 00 10 7E C7 68 97 01 00 00 
{268} normal block at 0x0000019768C82030, 16 bytes long.
 Data: <04&#200;h&#151;           > 30 34 C8 68 97 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000019768C81E50, 16 bytes long.
 Data: < 4&#200;h&#151;           > 08 34 C8 68 97 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000019768C77AB0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x0000019768C81D10, 16 bytes long.
 Data: <&#224;3&#200;h&#151;           > E0 33 C8 68 97 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000019768C77A50, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x0000019768C816D0, 16 bytes long.
 Data: <(3&#200;h&#151;           > 28 33 C8 68 97 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000019768C81FE0, 16 bytes long.
 Data: < 3&#200;h&#151;           > 00 33 C8 68 97 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000019768C81C20, 16 bytes long.
 Data: <&#216;2&#200;h&#151;           > D8 32 C8 68 97 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000019768C81540, 16 bytes long.
 Data: <&#176;2&#200;h&#151;           > B0 32 C8 68 97 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000019768C81F40, 16 bytes long.
 Data: < 2&#200;h&#151;           > 88 32 C8 68 97 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000019768C81360, 16 bytes long.
 Data: <`2&#200;h&#151;           > 60 32 C8 68 97 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000019768C81EF0, 16 bytes long.
 Data: <P&#212;&#199;h&#151;           > 50 D4 C7 68 97 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000019768C7D450, 40 bytes long.
 Data: <&#240; &#200;h&#151;   `&#216;qj&#151;   > F0 1E C8 68 97 01 00 00 60 D8 71 6A 97 01 00 00 
{254} normal block at 0x0000019768C81900, 16 bytes long.
 Data: <@2&#200;h&#151;           > 40 32 C8 68 97 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000019768C81680, 16 bytes long.
 Data: < 2&#200;h&#151;           > 18 32 C8 68 97 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000019768C77270, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x0000019768C81770, 16 bytes long.
 Data: <&#240;1&#200;h&#151;           > F0 31 C8 68 97 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x0000019768C831F0, 992 bytes long.
 Data: <p &#200;h&#151;   pr&#199;h&#151;   > 70 17 C8 68 97 01 00 00 70 72 C7 68 97 01 00 00 
{86} normal block at 0x0000019768C77990, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x0000019768C76D30, 16 bytes long.
 Data: <P&#219;&#199;h&#151;           > 50 DB C7 68 97 01 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x0000019768C7DB50, 40 bytes long.
 Data: <0m&#199;h&#151;    y&#199;h&#151;   > 30 6D C7 68 97 01 00 00 90 79 C7 68 97 01 00 00 
{63} normal block at 0x0000019768C76380, 16 bytes long.
 Data: < &#234;&#237;f&#247;           > 80 EA ED 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000019768C763D0, 16 bytes long.
 Data: <@&#233;&#237;f&#247;           > 40 E9 ED 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000019768C76920, 16 bytes long.
 Data: <&#248;W&#234;f&#247;           > F8 57 EA 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000019768C76D80, 16 bytes long.
 Data: <&#216;W&#234;f&#247;           > D8 57 EA 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000019768C769C0, 16 bytes long.
 Data: <P &#234;f&#247;           > 50 04 EA 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000019768C76240, 16 bytes long.
 Data: <0 &#234;f&#247;           > 30 04 EA 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000019768C76CE0, 16 bytes long.
 Data: <&#224; &#234;f&#247;           > E0 02 EA 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000019768C76FB0, 16 bytes long.
 Data: <  &#234;f&#247;           > 10 04 EA 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000019768C76B00, 16 bytes long.
 Data: <p &#234;f&#247;           > 70 04 EA 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x0000019768C76C90, 16 bytes long.
 Data: < &#192;&#232;f&#247;           > 18 C0 E8 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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