Task 38683985

Name test_76-GPUGRID_TEST_ATM_40STEP_20261023-29-40-RND8488_0
Workunit 31625517
Created 27 Oct 2026, 14:13:27 UTC
Sent 27 Oct 2026, 14:13:31 UTC
Report deadline 1 Nov 2026, 14:13:31 UTC
Received 27 Oct 2026, 15:01:00 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 550864
Run time 46 min 38 sec
CPU time 44 min 6 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 656.12 MB
Peak swap size 3.69 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
10:14:53 (12668): wrapper (7.9.26016): starting
10:14:53 (12668): 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
10:15:03 (12668): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:15:03 (12668): 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
11:00:41 (12668): C:/Windows/system32/cmd.exe exited; CPU time 2646.406250
11:00:41 (12668): 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: 38670967 bytes.
Dumping objects ->
{3835191} normal block at 0x000001DBCBBB5FE0, 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 0x000001DBCD6E5C30, 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 0x000001DBCD6E5C90, 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 0x000001DBCD6E5B70, 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 0x000001DBCD6E5F30, 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 0x000001DBCBBB6280, 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 0x000001DBCBB86CF0, 8 bytes long.
 Data: <  F&#205;&#219;   > 00 00 46 CD DB 01 00 00 
{3833953} normal block at 0x000001DBCBB86DE0, 8 bytes long.
 Data: <&#176;&#227;Z&#205;&#219;   > B0 E3 5A CD DB 01 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001DBCBB903F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001DBCBB91470, 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 0x000001DBCBB92380, 16 bytes long.
 Data: <h8&#185;&#203;&#219;           > 68 38 B9 CB DB 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001DBCBB92290, 16 bytes long.
 Data: <@8&#185;&#203;&#219;           > 40 38 B9 CB DB 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001DBCBB8CF60, 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 0x000001DBCBB91CA0, 16 bytes long.
 Data: < 8&#185;&#203;&#219;           > 18 38 B9 CB DB 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001DBCBB91E80, 16 bytes long.
 Data: <&#240;7&#185;&#203;&#219;           > F0 37 B9 CB DB 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001DBCBB91BB0, 16 bytes long.
 Data: <&#200;7&#185;&#203;&#219;           > C8 37 B9 CB DB 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001DBCBB922E0, 16 bytes long.
 Data: <&#160;7&#185;&#203;&#219;           > A0 37 B9 CB DB 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001DBCBB8BB40, 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 0x000001DBCBB917A0, 16 bytes long.
 Data: <  &#185;&#203;&#219;           > 08 14 B9 CB DB 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001DBCBB8CD20, 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 0x000001DBCBB91C00, 16 bytes long.
 Data: <&#224; &#185;&#203;&#219;           > E0 13 B9 CB DB 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001DBCBB91FC0, 16 bytes long.
 Data: <&#184; &#185;&#203;&#219;           > B8 13 B9 CB DB 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001DBCBB91B10, 16 bytes long.
 Data: <  &#185;&#203;&#219;           > 90 13 B9 CB DB 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001DBCBB91840, 16 bytes long.
 Data: <h &#185;&#203;&#219;           > 68 13 B9 CB DB 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001DBCBB91700, 16 bytes long.
 Data: <@ &#185;&#203;&#219;           > 40 13 B9 CB DB 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001DBCBB916B0, 16 bytes long.
 Data: <  &#185;&#203;&#219;           > 18 13 B9 CB DB 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001DBCBB8D020, 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 0x000001DBCBB91B60, 16 bytes long.
 Data: <&#240; &#185;&#203;&#219;           > F0 12 B9 CB DB 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001DBCBB912F0, 320 bytes long.
 Data: <` &#185;&#203;&#219;    &#208;&#184;&#203;&#219;   > 60 1B B9 CB DB 01 00 00 20 D0 B8 CB DB 01 00 00 
{272} normal block at 0x000001DBCBB92150, 16 bytes long.
 Data: < 7&#185;&#203;&#219;           > 80 37 B9 CB DB 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001DBCBB91ED0, 16 bytes long.
 Data: <X7&#185;&#203;&#219;           > 58 37 B9 CB DB 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001DBCBB8CEA0, 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 0x000001DBCBB91660, 16 bytes long.
 Data: <07&#185;&#203;&#219;           > 30 37 B9 CB DB 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001DBCBB8DB60, 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 0x000001DBCBB91DE0, 16 bytes long.
 Data: <x6&#185;&#203;&#219;           > 78 36 B9 CB DB 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001DBCBB91F20, 16 bytes long.
 Data: <P6&#185;&#203;&#219;           > 50 36 B9 CB DB 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001DBCBB92240, 16 bytes long.
 Data: <(6&#185;&#203;&#219;           > 28 36 B9 CB DB 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001DBCBB91610, 16 bytes long.
 Data: < 6&#185;&#203;&#219;           > 00 36 B9 CB DB 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001DBCBB91890, 16 bytes long.
 Data: <&#216;5&#185;&#203;&#219;           > D8 35 B9 CB DB 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001DBCBB91E30, 16 bytes long.
 Data: <&#176;5&#185;&#203;&#219;           > B0 35 B9 CB DB 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001DBCBB91CF0, 16 bytes long.
 Data: < &#189;&#184;&#203;&#219;           > 00 BD B8 CB DB 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001DBCBB8BD00, 40 bytes long.
 Data: <&#240; &#185;&#203;&#219;    b&#187;&#203;&#219;   > F0 1C B9 CB DB 01 00 00 80 62 BB CB DB 01 00 00 
{258} normal block at 0x000001DBCBB91C50, 16 bytes long.
 Data: < 5&#185;&#203;&#219;           > 90 35 B9 CB DB 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001DBCBB915C0, 16 bytes long.
 Data: <h5&#185;&#203;&#219;           > 68 35 B9 CB DB 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001DBCBB8CF00, 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 0x000001DBCBB92470, 16 bytes long.
 Data: <@5&#185;&#203;&#219;           > 40 35 B9 CB DB 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001DBCBB93540, 992 bytes long.
 Data: <p$&#185;&#203;&#219;    &#207;&#184;&#203;&#219;   > 70 24 B9 CB DB 01 00 00 00 CF B8 CB DB 01 00 00 
{90} normal block at 0x000001DBCBB8D2C0, 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 0x000001DBCBB875B0, 16 bytes long.
 Data: < &#185;&#184;&#203;&#219;           > 80 B9 B8 CB DB 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000001DBCBB8B980, 40 bytes long.
 Data: <&#176;u&#184;&#203;&#219;   &#192;&#210;&#184;&#203;&#219;   > B0 75 B8 CB DB 01 00 00 C0 D2 B8 CB DB 01 00 00 
{67} normal block at 0x000001DBCBB87290, 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 0x000001DBCBB86890, 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 0x000001DBCBB874C0, 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 0x000001DBCBB86C50, 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 0x000001DBCBB86C00, 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 0x000001DBCBB86B60, 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 0x000001DBCBB86D90, 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 0x000001DBCBB86E80, 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 0x000001DBCBB86840, 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 0x000001DBCBB86980, 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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