Task 38659896

Name test_1768-GPUGRID_TEST_ATM_2STEP_20261024-0-2-RND2754_0
Workunit 31603433
Created 24 Oct 2026, 13:39:55 UTC
Sent 24 Oct 2026, 16:41:01 UTC
Report deadline 29 Oct 2026, 16:41:01 UTC
Received 25 Oct 2026, 9:12:18 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652765
Run time 1 hours 8 min 20 sec
CPU time 1 hours 6 min 21 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 5,156.44 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 728.44 MB
Peak swap size 12.75 GB
Peak disk usage 3.69 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
09:06:00 (2808): wrapper (7.9.26016): starting
09:06:00 (2808): 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
09:06:05 (2808): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:06:05 (2808): 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\0\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\0\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
10:11:42 (2808): C:/Windows/system32/cmd.exe exited; CPU time 3981.156250
10:11:42 (2808): 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: 46724001 bytes.
Dumping objects ->
{3835186} normal block at 0x000002027C7D4C60, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835175} normal block at 0x000002027C7D4A30, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835164} normal block at 0x000002027C7D49C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835153} normal block at 0x000002027C7D4BF0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835142} normal block at 0x000002027C7D4870, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835111} normal block at 0x000002027E624970, 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) : {3835098} normal block at 0x000002027C7CFDB0, 8 bytes long.
 Data: <  y|    > 00 00 79 7C 02 02 00 00 
{3833951} normal block at 0x000002027C7CFFE0, 8 bytes long.
 Data: <@4h~    > 40 34 68 7E 02 02 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000002027C7D04B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002027C7C5CE0, 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 0x000002027C7D5C90, 16 bytes long.
 Data: <&#184;T}|            > B8 54 7D 7C 02 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002027C7D5B50, 16 bytes long.
 Data: < T}|            > 90 54 7D 7C 02 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002027C7CF110, 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 0x000002027C7D6190, 16 bytes long.
 Data: <hT}|            > 68 54 7D 7C 02 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002027C7D6320, 16 bytes long.
 Data: <@T}|            > 40 54 7D 7C 02 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002027C7D56F0, 16 bytes long.
 Data: < T}|            > 18 54 7D 7C 02 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002027C7D56A0, 16 bytes long.
 Data: <&#240;S}|            > F0 53 7D 7C 02 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002027C7D45D0, 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 0x000002027C7D5B00, 16 bytes long.
 Data: <X&#238;{|            > 58 EE 7B 7C 02 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002027C7CE9F0, 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 0x000002027C7D61E0, 16 bytes long.
 Data: <0&#238;{|            > 30 EE 7B 7C 02 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002027C7D57E0, 16 bytes long.
 Data: < &#238;{|            > 08 EE 7B 7C 02 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002027C7D5D80, 16 bytes long.
 Data: <&#224;&#237;{|            > E0 ED 7B 7C 02 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002027C7D6550, 16 bytes long.
 Data: <&#184;&#237;{|            > B8 ED 7B 7C 02 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002027C7D5830, 16 bytes long.
 Data: < &#237;{|            > 90 ED 7B 7C 02 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002027C7D5CE0, 16 bytes long.
 Data: <h&#237;{|            > 68 ED 7B 7C 02 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002027C7CEF30, 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 0x000002027C7D5DD0, 16 bytes long.
 Data: <@&#237;{|            > 40 ED 7B 7C 02 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002027C7BED40, 320 bytes long.
 Data: <&#208;]}|    0&#239;||    > D0 5D 7D 7C 02 02 00 00 30 EF 7C 7C 02 02 00 00 
{271} normal block at 0x000002027C7D5650, 16 bytes long.
 Data: <&#208;S}|            > D0 53 7D 7C 02 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002027C7D5600, 16 bytes long.
 Data: <&#168;S}|            > A8 53 7D 7C 02 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002027C7CEC30, 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 0x000002027C7D5970, 16 bytes long.
 Data: < S}|            > 80 53 7D 7C 02 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002027C7CEE10, 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 0x000002027C7D5790, 16 bytes long.
 Data: <&#200;R}|            > C8 52 7D 7C 02 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002027C7D6500, 16 bytes long.
 Data: <&#160;R}|            > A0 52 7D 7C 02 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002027C7D5D30, 16 bytes long.
 Data: <xR}|            > 78 52 7D 7C 02 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002027C7CF400, 16 bytes long.
 Data: <PR}|            > 50 52 7D 7C 02 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002027C7CF3B0, 16 bytes long.
 Data: <(R}|            > 28 52 7D 7C 02 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002027C7CFD10, 16 bytes long.
 Data: < R}|            > 00 52 7D 7C 02 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002027C7CF630, 16 bytes long.
 Data: <PI}|            > 50 49 7D 7C 02 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002027C7D4950, 40 bytes long.
 Data: <0&#246;||    pIb~    > 30 F6 7C 7C 02 02 00 00 70 49 62 7E 02 02 00 00 
{257} normal block at 0x000002027C7CF9A0, 16 bytes long.
 Data: <&#224;Q}|            > E0 51 7D 7C 02 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002027C7CF5E0, 16 bytes long.
 Data: <&#184;Q}|            > B8 51 7D 7C 02 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002027C7CE570, 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 0x000002027C7CF950, 16 bytes long.
 Data: < Q}|            > 90 51 7D 7C 02 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000002027C7D5190, 992 bytes long.
 Data: <P&#249;||    p&#229;||    > 50 F9 7C 7C 02 02 00 00 70 E5 7C 7C 02 02 00 00 
{89} normal block at 0x000002027C7CE810, 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 0x000002027C7CF810, 16 bytes long.
 Data: <&#160;&#192;{|            > A0 C0 7B 7C 02 02 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000002027C7BC0A0, 40 bytes long.
 Data: < &#248;||     &#232;||    > 10 F8 7C 7C 02 02 00 00 10 E8 7C 7C 02 02 00 00 
{66} normal block at 0x000002027C7CF720, 16 bytes long.
 Data: < &#234;Q&#195;&#247;           > 80 EA 51 C3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002027C7CFE50, 16 bytes long.
 Data: <@&#233;Q&#195;&#247;           > 40 E9 51 C3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002027C7CFE00, 16 bytes long.
 Data: <&#248;WN&#195;&#247;           > F8 57 4E C3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002027C7CFC20, 16 bytes long.
 Data: <&#216;WN&#195;&#247;           > D8 57 4E C3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002027C7CF2C0, 16 bytes long.
 Data: <P N&#195;&#247;           > 50 04 4E C3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002027C7CFD60, 16 bytes long.
 Data: <0 N&#195;&#247;           > 30 04 4E C3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002027C7CF860, 16 bytes long.
 Data: <&#224; N&#195;&#247;           > E0 02 4E C3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002027C7CF540, 16 bytes long.
 Data: <  N&#195;&#247;           > 10 04 4E C3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002027C7CF4F0, 16 bytes long.
 Data: <p N&#195;&#247;           > 70 04 4E C3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002027C7D0030, 16 bytes long.
 Data: < &#192;L&#195;&#247;           > 18 C0 4C C3 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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