Task 38688394

Name test_733-GPUGRID_TEST_ATM_40STEP_20261023-36-40-RND6306_0
Workunit 31629747
Created 28 Oct 2026, 13:39:02 UTC
Sent 28 Oct 2026, 13:39:03 UTC
Report deadline 2 Nov 2026, 13:39:03 UTC
Received 28 Oct 2026, 16:10:16 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651581
Run time 2 hours 29 min 31 sec
CPU time 2 hours 15 min 23 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 4,377.36 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 682.78 MB
Peak swap size 5.21 GB
Peak disk usage 4.04 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
14:44:17 (6748): wrapper (7.9.26016): starting
14:44:17 (6748): 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
14:44:19 (6748): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:44:19 (6748): 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\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 'C:\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
17:09:46 (6748): C:/Windows/system32/cmd.exe exited; CPU time 8123.750000
17:09:46 (6748): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 147013525 bytes.
Dumping objects ->
{3835364} normal block at 0x000002C8C5872440, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835353} normal block at 0x000002C8C58720C0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835342} normal block at 0x000002C8C58723D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835331} normal block at 0x000002C8C5871FE0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835320} normal block at 0x000002C8C39DE2F0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835289} normal block at 0x000002C8C57B57F0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835278} normal block at 0x000002C8C571CAB0, 102 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) : {3835275} normal block at 0x000002C8C39A9540, 8 bytes long.
 Data: <  &#227;&#195;&#200;   > 00 00 E3 C3 C8 02 00 00 
{3834617} normal block at 0x000002C8C571C740, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x000002C8C39A9810, 8 bytes long.
 Data: < &#213;q&#197;&#200;   > 00 D5 71 C5 C8 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000002C8C396CE90, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002C8C395EFD0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000002C8C39DFA90, 16 bytes long.
 Data: <8&#235;&#157;&#195;&#200;           > 38 EB 9D C3 C8 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002C8C39DF180, 16 bytes long.
 Data: < &#235;&#157;&#195;&#200;           > 10 EB 9D C3 C8 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002C8C39A8850, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000002C8C39DFAE0, 16 bytes long.
 Data: <&#232;&#234;&#157;&#195;&#200;           > E8 EA 9D C3 C8 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002C8C39DFB30, 16 bytes long.
 Data: <&#192;&#234;&#157;&#195;&#200;           > C0 EA 9D C3 C8 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002C8C39DED70, 16 bytes long.
 Data: < &#234;&#157;&#195;&#200;           > 98 EA 9D C3 C8 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002C8C39DF130, 16 bytes long.
 Data: <p&#234;&#157;&#195;&#200;           > 70 EA 9D C3 C8 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002C8C39DE590, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000002C8C39DEF00, 16 bytes long.
 Data: < R&#154;&#195;&#200;           > 18 52 9A C3 C8 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002C8C39A81F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000002C8C39DECD0, 16 bytes long.
 Data: <&#240;Q&#154;&#195;&#200;           > F0 51 9A C3 C8 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002C8C39DFA40, 16 bytes long.
 Data: <&#200;Q&#154;&#195;&#200;           > C8 51 9A C3 C8 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002C8C39DF630, 16 bytes long.
 Data: <&#160;Q&#154;&#195;&#200;           > A0 51 9A C3 C8 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002C8C39DF6D0, 16 bytes long.
 Data: <xQ&#154;&#195;&#200;           > 78 51 9A C3 C8 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002C8C39DEE60, 16 bytes long.
 Data: <PQ&#154;&#195;&#200;           > 50 51 9A C3 C8 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002C8C39DF310, 16 bytes long.
 Data: <(Q&#154;&#195;&#200;           > 28 51 9A C3 C8 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002C8C39A7EF0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x000002C8C39DF720, 16 bytes long.
 Data: < Q&#154;&#195;&#200;           > 00 51 9A C3 C8 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002C8C39A5100, 320 bytes long.
 Data: < &#247;&#157;&#195;&#200;   &#240;~&#154;&#195;&#200;   > 20 F7 9D C3 C8 02 00 00 F0 7E 9A C3 C8 02 00 00 
{274} normal block at 0x000002C8C39DF9A0, 16 bytes long.
 Data: <P&#234;&#157;&#195;&#200;           > 50 EA 9D C3 C8 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002C8C39DF9F0, 16 bytes long.
 Data: <(&#234;&#157;&#195;&#200;           > 28 EA 9D C3 C8 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002C8C39A8790, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000002C8C39DF0E0, 16 bytes long.
 Data: < &#234;&#157;&#195;&#200;           > 00 EA 9D C3 C8 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002C8C39A7E30, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000002C8C39DF950, 16 bytes long.
 Data: <H&#233;&#157;&#195;&#200;           > 48 E9 9D C3 C8 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002C8C39DF860, 16 bytes long.
 Data: < &#233;&#157;&#195;&#200;           > 20 E9 9D C3 C8 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002C8C39DFB80, 16 bytes long.
 Data: <&#248;&#232;&#157;&#195;&#200;           > F8 E8 9D C3 C8 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002C8C39DF4A0, 16 bytes long.
 Data: <&#208;&#232;&#157;&#195;&#200;           > D0 E8 9D C3 C8 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002C8C39DEEB0, 16 bytes long.
 Data: <&#168;&#232;&#157;&#195;&#200;           > A8 E8 9D C3 C8 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002C8C39A8DC0, 16 bytes long.
 Data: < &#232;&#157;&#195;&#200;           > 80 E8 9D C3 C8 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002C8C39A8CD0, 16 bytes long.
 Data: <&#208;&#227;&#157;&#195;&#200;           > D0 E3 9D C3 C8 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002C8C39DE3D0, 40 bytes long.
 Data: <&#208;&#140;&#154;&#195;&#200;   &#240;W{&#197;&#200;   > D0 8C 9A C3 C8 02 00 00 F0 57 7B C5 C8 02 00 00 
{260} normal block at 0x000002C8C39A8B90, 16 bytes long.
 Data: <`&#232;&#157;&#195;&#200;           > 60 E8 9D C3 C8 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002C8C39A99A0, 16 bytes long.
 Data: <8&#232;&#157;&#195;&#200;           > 38 E8 9D C3 C8 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002C8C39A87F0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000002C8C39A9360, 16 bytes long.
 Data: < &#232;&#157;&#195;&#200;           > 10 E8 9D C3 C8 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002C8C39DE810, 992 bytes long.
 Data: <`&#147;&#154;&#195;&#200;   &#240;&#135;&#154;&#195;&#200;   > 60 93 9A C3 C8 02 00 00 F0 87 9A C3 C8 02 00 00 
{92} normal block at 0x000002C8C39A8970, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000002C8C39A9630, 16 bytes long.
 Data: < &#229;&#157;&#195;&#200;           > 20 E5 9D C3 C8 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000002C8C39DE520, 40 bytes long.
 Data: <0&#150;&#154;&#195;&#200;   p&#137;&#154;&#195;&#200;   > 30 96 9A C3 C8 02 00 00 70 89 9A C3 C8 02 00 00 
{69} normal block at 0x000002C8C39A8E10, 16 bytes long.
 Data: < &#234;&#172;n&#246;           > 80 EA AC 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002C8C39A97C0, 16 bytes long.
 Data: <@&#233;&#172;n&#246;           > 40 E9 AC 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002C8C39A9860, 16 bytes long.
 Data: <&#248;W&#169;n&#246;           > F8 57 A9 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002C8C39A94A0, 16 bytes long.
 Data: <&#216;W&#169;n&#246;           > D8 57 A9 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002C8C39A9450, 16 bytes long.
 Data: <P &#169;n&#246;           > 50 04 A9 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002C8C39A9310, 16 bytes long.
 Data: <0 &#169;n&#246;           > 30 04 A9 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002C8C39A96D0, 16 bytes long.
 Data: <&#224; &#169;n&#246;           > E0 02 A9 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002C8C39A8C80, 16 bytes long.
 Data: <  &#169;n&#246;           > 10 04 A9 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002C8C39A94F0, 16 bytes long.
 Data: <p &#169;n&#246;           > 70 04 A9 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002C8C39A92C0, 16 bytes long.
 Data: < &#192;&#167;n&#246;           > 18 C0 A7 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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