Task 38699132

Name test_511-GPUGRID_TEST_ATM_40STEP_20261023-17-40-RND5604_1
Workunit 31639164
Created 3 Nov 2026, 15:48:42 UTC
Sent 3 Nov 2026, 15:48:47 UTC
Report deadline 8 Nov 2026, 15:48:47 UTC
Received 3 Nov 2026, 17:42:29 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 640448
Run time 26 min 12 sec
CPU time 24 min 47 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 22,590.50 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 767.36 MB
Peak swap size 12.96 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
18:16:05 (18112): wrapper (7.9.26016): starting
18:16:05 (18112): 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
18:16:06 (18112): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:16:06 (18112): 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\2\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\2\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
18:41:22 (18112): C:/Windows/system32/cmd.exe exited; CPU time 1487.546875
18:41:22 (18112): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 22503275 bytes.
Dumping objects ->
{3835418} normal block at 0x000002F735CC3B60, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835407} normal block at 0x000002F735CC3AF0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835396} normal block at 0x000002F735CC3A80, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835385} normal block at 0x000002F735CC3F50, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835374} normal block at 0x000002F735CC3D20, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835343} normal block at 0x000002F737A25C90, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835330} normal block at 0x000002F735CBE8C0, 8 bytes long.
 Data: <  &#200;5&#247;   > 00 00 C8 35 F7 02 00 00 
{3833957} normal block at 0x000002F735CBE280, 8 bytes long.
 Data: <pB&#168;7&#247;   > 70 42 A8 37 F7 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000002F735CC07F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002F735CB5B60, 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 0x000002F735CC5540, 16 bytes long.
 Data: <(Y&#204;5&#247;           > 28 59 CC 35 F7 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002F735CC4D20, 16 bytes long.
 Data: < Y&#204;5&#247;           > 00 59 CC 35 F7 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002F735CBFD20, 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 0x000002F735CC48C0, 16 bytes long.
 Data: <&#216;X&#204;5&#247;           > D8 58 CC 35 F7 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002F735CC52C0, 16 bytes long.
 Data: <&#176;X&#204;5&#247;           > B0 58 CC 35 F7 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002F735CC5270, 16 bytes long.
 Data: < X&#204;5&#247;           > 88 58 CC 35 F7 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002F735CC5310, 16 bytes long.
 Data: <`X&#204;5&#247;           > 60 58 CC 35 F7 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002F735CADD90, 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 0x000002F735CC5180, 16 bytes long.
 Data: <x&#255;&#202;5&#247;           > 78 FF CA 35 F7 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002F735CBFF00, 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 0x000002F735CC50E0, 16 bytes long.
 Data: <P&#255;&#202;5&#247;           > 50 FF CA 35 F7 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002F735CC5090, 16 bytes long.
 Data: <(&#255;&#202;5&#247;           > 28 FF CA 35 F7 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002F735CC4FA0, 16 bytes long.
 Data: < &#255;&#202;5&#247;           > 00 FF CA 35 F7 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002F735CC5220, 16 bytes long.
 Data: <&#216;&#254;&#202;5&#247;           > D8 FE CA 35 F7 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002F735CC4E10, 16 bytes long.
 Data: <&#176;&#254;&#202;5&#247;           > B0 FE CA 35 F7 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002F735CC4B90, 16 bytes long.
 Data: < &#254;&#202;5&#247;           > 88 FE CA 35 F7 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002F735CBF300, 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 0x000002F735CC49B0, 16 bytes long.
 Data: <`&#254;&#202;5&#247;           > 60 FE CA 35 F7 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002F735CAFE60, 320 bytes long.
 Data: <&#176;I&#204;5&#247;    &#243;&#203;5&#247;   > B0 49 CC 35 F7 02 00 00 00 F3 CB 35 F7 02 00 00 
{274} normal block at 0x000002F735CC4F00, 16 bytes long.
 Data: <@X&#204;5&#247;           > 40 58 CC 35 F7 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002F735CC4780, 16 bytes long.
 Data: < X&#204;5&#247;           > 18 58 CC 35 F7 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002F735CBFCC0, 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 0x000002F735CC4EB0, 16 bytes long.
 Data: <&#240;W&#204;5&#247;           > F0 57 CC 35 F7 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002F735CBF180, 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 0x000002F735CC4CD0, 16 bytes long.
 Data: <8W&#204;5&#247;           > 38 57 CC 35 F7 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002F735CC51D0, 16 bytes long.
 Data: < W&#204;5&#247;           > 10 57 CC 35 F7 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002F735CC4870, 16 bytes long.
 Data: <&#232;V&#204;5&#247;           > E8 56 CC 35 F7 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002F735CC5130, 16 bytes long.
 Data: <&#192;V&#204;5&#247;           > C0 56 CC 35 F7 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002F735CC4820, 16 bytes long.
 Data: < V&#204;5&#247;           > 98 56 CC 35 F7 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002F735CC53B0, 16 bytes long.
 Data: <pV&#204;5&#247;           > 70 56 CC 35 F7 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002F735CC54A0, 16 bytes long.
 Data: <`&#199;&#202;5&#247;           > 60 C7 CA 35 F7 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002F735CAC760, 40 bytes long.
 Data: <&#160;T&#204;5&#247;    \&#162;7&#247;   > A0 54 CC 35 F7 02 00 00 90 5C A2 37 F7 02 00 00 
{260} normal block at 0x000002F735CC4FF0, 16 bytes long.
 Data: <PV&#204;5&#247;           > 50 56 CC 35 F7 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002F735CC4F50, 16 bytes long.
 Data: <(V&#204;5&#247;           > 28 56 CC 35 F7 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002F735CBFEA0, 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 0x000002F735CC5040, 16 bytes long.
 Data: < V&#204;5&#247;           > 00 56 CC 35 F7 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002F735CC5600, 992 bytes long.
 Data: <@P&#204;5&#247;   &#160;&#254;&#203;5&#247;   > 40 50 CC 35 F7 02 00 00 A0 FE CB 35 F7 02 00 00 
{92} normal block at 0x000002F735CBF900, 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 0x000002F735CBEE10, 16 bytes long.
 Data: <0&#190;&#202;5&#247;           > 30 BE CA 35 F7 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000002F735CABE30, 40 bytes long.
 Data: < &#238;&#203;5&#247;    &#249;&#203;5&#247;   > 10 EE CB 35 F7 02 00 00 00 F9 CB 35 F7 02 00 00 
{69} normal block at 0x000002F735CBE3C0, 16 bytes long.
 Data: < &#234;&#197; &#246;           > 80 EA C5 05 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002F735CBE780, 16 bytes long.
 Data: <@&#233;&#197; &#246;           > 40 E9 C5 05 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002F735CBE5F0, 16 bytes long.
 Data: <&#248;W&#194; &#246;           > F8 57 C2 05 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002F735CBE320, 16 bytes long.
 Data: <&#216;W&#194; &#246;           > D8 57 C2 05 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002F735CBE910, 16 bytes long.
 Data: <P &#194; &#246;           > 50 04 C2 05 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002F735CBEFA0, 16 bytes long.
 Data: <0 &#194; &#246;           > 30 04 C2 05 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002F735CBE690, 16 bytes long.
 Data: <&#224; &#194; &#246;           > E0 02 C2 05 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002F735CBE550, 16 bytes long.
 Data: <  &#194; &#246;           > 10 04 C2 05 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002F735CBE460, 16 bytes long.
 Data: <p &#194; &#246;           > 70 04 C2 05 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002F735CBEC30, 16 bytes long.
 Data: < &#192;&#192; &#246;           > 18 C0 C0 05 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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