Task 38696058

Name test_595-GPUGRID_TEST_ATM_40STEP_20261023-38-40-RND5332_0
Workunit 31636716
Created 31 Oct 2026, 18:42:28 UTC
Sent 31 Oct 2026, 18:42:31 UTC
Report deadline 5 Nov 2026, 18:42:31 UTC
Received 31 Oct 2026, 21:42:07 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 601458
Run time 2 hours 58 min 27 sec
CPU time 2 hours 55 min 50 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 1,130.95 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 677.79 MB
Peak swap size 6.69 GB
Peak disk usage 3.62 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
12:44:35 (23764): wrapper (7.9.26016): starting
12:44:35 (23764): 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
12:44:38 (23764): Library/usr/bin/tar.exe exited; CPU time 0.015625
12:44:38 (23764): 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\3\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\3\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
15:41:13 (23764): C:/Windows/system32/cmd.exe exited; CPU time 10550.718750
15:41:13 (23764): 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: 184073544 bytes.
Dumping objects ->
{3835208} normal block at 0x000001A841A3C960, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835197} normal block at 0x000001A83FDD4B80, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835186} normal block at 0x000001A83FDD4DB0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835175} normal block at 0x000001A83FDD4D40, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835164} normal block at 0x000001A83FDD4AA0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835133} normal block at 0x000001A841A8A780, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835122} normal block at 0x000001A841A9BD00, 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) : {3835119} normal block at 0x000001A83FDCF0F0, 8 bytes long.
 Data: <  &#216;?&#168;   > 00 00 D8 3F A8 01 00 00 
{3834525} normal block at 0x000001A841A9B6C0, 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 0x000001A83FDCE7E0, 8 bytes long.
 Data: <P5&#177;A&#168;   > 50 35 B1 41 A8 01 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000001A83FDD1390, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001A83FDBFA80, 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 0x000001A83FDD5AB0, 16 bytes long.
 Data: < f&#221;?&#168;           > 18 66 DD 3F A8 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001A83FDD5B00, 16 bytes long.
 Data: <&#240;e&#221;?&#168;           > F0 65 DD 3F A8 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001A83FDCF680, 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 0x000001A83FDD55B0, 16 bytes long.
 Data: <&#200;e&#221;?&#168;           > C8 65 DD 3F A8 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001A83FDD5D30, 16 bytes long.
 Data: <&#160;e&#221;?&#168;           > A0 65 DD 3F A8 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001A83FDD5CE0, 16 bytes long.
 Data: <xe&#221;?&#168;           > 78 65 DD 3F A8 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001A83FDD5790, 16 bytes long.
 Data: <Pe&#221;?&#168;           > 50 65 DD 3F A8 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001A83FDD4BF0, 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 0x000001A83FDD5C40, 16 bytes long.
 Data: <&#200; &#220;?&#168;           > C8 02 DC 3F A8 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001A83FDD0400, 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 0x000001A83FDD5A10, 16 bytes long.
 Data: <&#160; &#220;?&#168;           > A0 02 DC 3F A8 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001A83FDD5EC0, 16 bytes long.
 Data: <x &#220;?&#168;           > 78 02 DC 3F A8 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001A83FDD58D0, 16 bytes long.
 Data: <P &#220;?&#168;           > 50 02 DC 3F A8 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001A83FDD5470, 16 bytes long.
 Data: <( &#220;?&#168;           > 28 02 DC 3F A8 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001A83FDD53D0, 16 bytes long.
 Data: <  &#220;?&#168;           > 00 02 DC 3F A8 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001A83FDD5BA0, 16 bytes long.
 Data: <&#216; &#220;?&#168;           > D8 01 DC 3F A8 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001A83FDD00A0, 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 0x000001A83FDD5C90, 16 bytes long.
 Data: <&#176; &#220;?&#168;           > B0 01 DC 3F A8 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001A83FDC01B0, 320 bytes long.
 Data: < \&#221;?&#168;   &#160; &#221;?&#168;   > 90 5C DD 3F A8 01 00 00 A0 00 DD 3F A8 01 00 00 
{271} normal block at 0x000001A83FDD59C0, 16 bytes long.
 Data: <0e&#221;?&#168;           > 30 65 DD 3F A8 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001A83FDD6230, 16 bytes long.
 Data: < e&#221;?&#168;           > 08 65 DD 3F A8 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001A83FDCF9E0, 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 0x000001A83FDD5650, 16 bytes long.
 Data: <&#224;d&#221;?&#168;           > E0 64 DD 3F A8 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001A83FDCF980, 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 0x000001A83FDD60F0, 16 bytes long.
 Data: <(d&#221;?&#168;           > 28 64 DD 3F A8 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001A83FDD6280, 16 bytes long.
 Data: < d&#221;?&#168;           > 00 64 DD 3F A8 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001A83FDD5510, 16 bytes long.
 Data: <&#216;c&#221;?&#168;           > D8 63 DD 3F A8 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001A83FDD5880, 16 bytes long.
 Data: <&#176;c&#221;?&#168;           > B0 63 DD 3F A8 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001A83FDD5920, 16 bytes long.
 Data: < c&#221;?&#168;           > 88 63 DD 3F A8 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001A83FDD60A0, 16 bytes long.
 Data: <`c&#221;?&#168;           > 60 63 DD 3F A8 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001A83FDD5420, 16 bytes long.
 Data: < N&#221;?&#168;           > 20 4E DD 3F A8 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001A83FDD4E20, 40 bytes long.
 Data: < T&#221;?&#168;    &#167;&#168;A&#168;   > 20 54 DD 3F A8 01 00 00 80 A7 A8 41 A8 01 00 00 
{257} normal block at 0x000001A83FDD5E70, 16 bytes long.
 Data: <@c&#221;?&#168;           > 40 63 DD 3F A8 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001A83FDD5A60, 16 bytes long.
 Data: < c&#221;?&#168;           > 18 63 DD 3F A8 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001A83FDCF860, 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 0x000001A83FDD6050, 16 bytes long.
 Data: <&#240;b&#221;?&#168;           > F0 62 DD 3F A8 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001A83FDD62F0, 992 bytes long.
 Data: <P`&#221;?&#168;   `&#248;&#220;?&#168;   > 50 60 DD 3F A8 01 00 00 60 F8 DC 3F A8 01 00 00 
{89} normal block at 0x000001A83FDD03A0, 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 0x000001A83FDCF1E0, 16 bytes long.
 Data: <`&#212;&#219;?&#168;           > 60 D4 DB 3F A8 01 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000001A83FDBD460, 40 bytes long.
 Data: <&#224;&#241;&#220;?&#168;   &#160; &#221;?&#168;   > E0 F1 DC 3F A8 01 00 00 A0 03 DD 3F A8 01 00 00 
{66} normal block at 0x000001A83FDCF000, 16 bytes long.
 Data: < &#234;Hb&#247;           > 80 EA 48 62 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001A83FDCEF10, 16 bytes long.
 Data: <@&#233;Hb&#247;           > 40 E9 48 62 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001A83FDCEFB0, 16 bytes long.
 Data: <&#248;WEb&#247;           > F8 57 45 62 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001A83FDCEEC0, 16 bytes long.
 Data: <&#216;WEb&#247;           > D8 57 45 62 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001A83FDCE740, 16 bytes long.
 Data: <P Eb&#247;           > 50 04 45 62 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001A83FDCF410, 16 bytes long.
 Data: <0 Eb&#247;           > 30 04 45 62 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001A83FDCEBF0, 16 bytes long.
 Data: <&#224; Eb&#247;           > E0 02 45 62 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001A83FDCEE20, 16 bytes long.
 Data: <  Eb&#247;           > 10 04 45 62 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001A83FDCE6F0, 16 bytes long.
 Data: <p Eb&#247;           > 70 04 45 62 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001A83FDCE8D0, 16 bytes long.
 Data: < &#192;Cb&#247;           > 18 C0 43 62 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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