Task 38684169

Name test_617-GPUGRID_TEST_ATM_40STEP_20261023-31-40-RND6683_0
Workunit 31625690
Created 27 Oct 2026, 15:00:57 UTC
Sent 27 Oct 2026, 15:01:00 UTC
Report deadline 1 Nov 2026, 15:01:00 UTC
Received 27 Oct 2026, 15:48:48 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 550864
Run time 46 min 17 sec
CPU time 44 min 13 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 5,030.17 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 676.96 MB
Peak swap size 3.70 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
11:02:16 (1588): wrapper (7.9.26016): starting
11:02:16 (1588): 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
11:02:17 (1588): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:02:17 (1588): 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 'P:\BOINC\data\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 'P:\BOINC\data\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
11:48:26 (1588): C:/Windows/system32/cmd.exe exited; CPU time 2653.625000
11:48:26 (1588): called boinc_finish(0)
0 bytes in 0 Free Blocks.
176 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: 38584953 bytes.
Dumping objects ->
{3835191} normal block at 0x000001D47BB55FC0, 48 bytes long.
 Data: <PATH=P:\BOINC\da> 50 41 54 48 3D 50 3A 5C 42 4F 49 4E 43 5C 64 61 
{3835180} normal block at 0x000001D47D754270, 32 bytes long.
 Data: <HOME=P:\BOINC\da> 48 4F 4D 45 3D 50 3A 5C 42 4F 49 4E 43 5C 64 61 
{3835169} normal block at 0x000001D47D754330, 32 bytes long.
 Data: <TMP=P:\BOINC\dat> 54 4D 50 3D 50 3A 5C 42 4F 49 4E 43 5C 64 61 74 
{3835158} normal block at 0x000001D47D754D50, 32 bytes long.
 Data: <TEMP=P:\BOINC\da> 54 45 4D 50 3D 50 3A 5C 42 4F 49 4E 43 5C 64 61 
{3835147} normal block at 0x000001D47D753E50, 32 bytes long.
 Data: <TMPDIR=P:\BOINC\> 54 4D 50 44 49 52 3D 50 3A 5C 42 4F 49 4E 43 5C 
{3835116} normal block at 0x000001D47BB55CB0, 48 bytes long.
 Data: <PATH=P:\BOINC\da> 50 41 54 48 3D 50 3A 5C 42 4F 49 4E 43 5C 64 61 
..\api\boinc_api.cpp(309) : {3835103} normal block at 0x000001D47BB266E0, 8 bytes long.
 Data: <  &#175;{&#212;   > 00 00 AF 7B D4 01 00 00 
{3833953} normal block at 0x000001D47BB26CD0, 8 bytes long.
 Data: <&#176;\z}&#212;   > B0 5C 7A 7D D4 01 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001D47BB30190, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001D47BB1AC40, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x000001D47BB31EF0, 16 bytes long.
 Data: <&#216;7&#179;{&#212;           > D8 37 B3 7B D4 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001D47BB31E00, 16 bytes long.
 Data: <&#176;7&#179;{&#212;           > B0 37 B3 7B D4 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001D47BB2D210, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x000001D47BB31A40, 16 bytes long.
 Data: < 7&#179;{&#212;           > 88 37 B3 7B D4 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001D47BB31B80, 16 bytes long.
 Data: <`7&#179;{&#212;           > 60 37 B3 7B D4 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001D47BB31DB0, 16 bytes long.
 Data: <87&#179;{&#212;           > 38 37 B3 7B D4 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001D47BB318B0, 16 bytes long.
 Data: < 7&#179;{&#212;           > 10 37 B3 7B D4 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001D47BB2B7B0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x000001D47BB31F90, 16 bytes long.
 Data: <X&#197;&#178;{&#212;           > 58 C5 B2 7B D4 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001D47BB2CA30, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x000001D47BB31AE0, 16 bytes long.
 Data: <0&#197;&#178;{&#212;           > 30 C5 B2 7B D4 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D47BB31810, 16 bytes long.
 Data: < &#197;&#178;{&#212;           > 08 C5 B2 7B D4 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D47BB31D60, 16 bytes long.
 Data: <&#224;&#196;&#178;{&#212;           > E0 C4 B2 7B D4 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001D47BB317C0, 16 bytes long.
 Data: <&#184;&#196;&#178;{&#212;           > B8 C4 B2 7B D4 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001D47BB31770, 16 bytes long.
 Data: < &#196;&#178;{&#212;           > 90 C4 B2 7B D4 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001D47BB31BD0, 16 bytes long.
 Data: <h&#196;&#178;{&#212;           > 68 C4 B2 7B D4 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001D47BB2D1B0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x000001D47BB31720, 16 bytes long.
 Data: <@&#196;&#178;{&#212;           > 40 C4 B2 7B D4 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D47BB2C440, 320 bytes long.
 Data: <  &#179;{&#212;   &#176;&#209;&#178;{&#212;   > 20 17 B3 7B D4 01 00 00 B0 D1 B2 7B D4 01 00 00 
{272} normal block at 0x000001D47BB315E0, 16 bytes long.
 Data: <&#240;6&#179;{&#212;           > F0 36 B3 7B D4 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001D47BB31630, 16 bytes long.
 Data: <&#200;6&#179;{&#212;           > C8 36 B3 7B D4 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001D47BB2C7F0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x000001D47BB316D0, 16 bytes long.
 Data: <&#160;6&#179;{&#212;           > A0 36 B3 7B D4 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D47BB2D510, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x000001D47BB31EA0, 16 bytes long.
 Data: <&#232;5&#179;{&#212;           > E8 35 B3 7B D4 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D47BB31220, 16 bytes long.
 Data: <&#192;5&#179;{&#212;           > C0 35 B3 7B D4 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001D47BB31270, 16 bytes long.
 Data: < 5&#179;{&#212;           > 98 35 B3 7B D4 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D47BB31B30, 16 bytes long.
 Data: <p5&#179;{&#212;           > 70 35 B3 7B D4 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001D47BB31D10, 16 bytes long.
 Data: <H5&#179;{&#212;           > 48 35 B3 7B D4 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001D47BB31590, 16 bytes long.
 Data: < 5&#179;{&#212;           > 20 35 B3 7B D4 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001D47BB31360, 16 bytes long.
 Data: <&#224;&#178;&#178;{&#212;           > E0 B2 B2 7B D4 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001D47BB2B2E0, 40 bytes long.
 Data: <` &#179;{&#212;   &#176;\&#181;{&#212;   > 60 13 B3 7B D4 01 00 00 B0 5C B5 7B D4 01 00 00 
{258} normal block at 0x000001D47BB313B0, 16 bytes long.
 Data: < 5&#179;{&#212;           > 00 35 B3 7B D4 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001D47BB31540, 16 bytes long.
 Data: <&#216;4&#179;{&#212;           > D8 34 B3 7B D4 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001D47BB2D330, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x000001D47BB31860, 16 bytes long.
 Data: <&#176;4&#179;{&#212;           > B0 34 B3 7B D4 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001D47BB334B0, 992 bytes long.
 Data: <` &#179;{&#212;   0&#211;&#178;{&#212;   > 60 18 B3 7B D4 01 00 00 30 D3 B2 7B D4 01 00 00 
{90} normal block at 0x000001D47BB2D090, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x000001D47BB26AA0, 16 bytes long.
 Data: <`&#182;&#178;{&#212;           > 60 B6 B2 7B D4 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000001D47BB2B660, 40 bytes long.
 Data: <&#160;j&#178;{&#212;    &#208;&#178;{&#212;   > A0 6A B2 7B D4 01 00 00 90 D0 B2 7B D4 01 00 00 
{67} normal block at 0x000001D47BB26E10, 16 bytes long.
 Data: < &#234;[&#255;&#247;           > 80 EA 5B FF F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001D47BB26870, 16 bytes long.
 Data: <@&#233;[&#255;&#247;           > 40 E9 5B FF F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001D47BB26550, 16 bytes long.
 Data: <&#248;WX&#255;&#247;           > F8 57 58 FF F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001D47BB26FF0, 16 bytes long.
 Data: <&#216;WX&#255;&#247;           > D8 57 58 FF F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001D47BB26DC0, 16 bytes long.
 Data: <P X&#255;&#247;           > 50 04 58 FF F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001D47BB27450, 16 bytes long.
 Data: <0 X&#255;&#247;           > 30 04 58 FF F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001D47BB27400, 16 bytes long.
 Data: <&#224; X&#255;&#247;           > E0 02 58 FF F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001D47BB26BE0, 16 bytes long.
 Data: <  X&#255;&#247;           > 10 04 58 FF F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001D47BB27220, 16 bytes long.
 Data: <p X&#255;&#247;           > 70 04 58 FF F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001D47BB273B0, 16 bytes long.
 Data: < &#192;V&#255;&#247;           > 18 C0 56 FF F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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