Task 38670556

Name test_598-GPUGRID_TEST_ATM_40STEP_20261023-14-40-RND4427_0
Workunit 31612802
Created 25 Oct 2026, 17:54:39 UTC
Sent 25 Oct 2026, 17:54:51 UTC
Report deadline 30 Oct 2026, 17:54:51 UTC
Received 25 Oct 2026, 18:17:46 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 602597
Run time 22 min 27 sec
CPU time 15 min 51 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 40,001.07 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 717.75 MB
Peak swap size 8.51 GB
Peak disk usage 3.24 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
10:55:54 (131908): wrapper (7.9.26016): starting
10:55:54 (131908): 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
10:55:55 (131908): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:55:55 (131908): 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\9\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\9\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
11:17:29 (131908): C:/Windows/system32/cmd.exe exited; CPU time 951.109375
11:17:29 (131908): 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: 28941231 bytes.
Dumping objects ->
{3835198} normal block at 0x00000228DE010990, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835187} normal block at 0x00000228DE0114F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835176} normal block at 0x00000228DE011170, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835165} normal block at 0x00000228DE010AE0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835154} normal block at 0x00000228DE011090, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835123} normal block at 0x00000228DE0BDA90, 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) : {3835110} normal block at 0x00000228DC42D290, 8 bytes long.
 Data: <  =&#220;(   > 00 00 3D DC 28 02 00 00 
{3833959} normal block at 0x00000228DC42CD40, 8 bytes long.
 Data: <P{ &#222;(   > 50 7B 15 DE 28 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000228DC420B90, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000228DC41BFB0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x00000228DC434C70, 16 bytes long.
 Data: < ZC&#220;(           > 08 5A 43 DC 28 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000228DC435030, 16 bytes long.
 Data: <&#224;YC&#220;(           > E0 59 43 DC 28 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000228DC42F4D0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x00000228DC4349A0, 16 bytes long.
 Data: <&#184;YC&#220;(           > B8 59 43 DC 28 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000228DC434900, 16 bytes long.
 Data: < YC&#220;(           > 90 59 43 DC 28 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000228DC4347C0, 16 bytes long.
 Data: <hYC&#220;(           > 68 59 43 DC 28 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000228DC435530, 16 bytes long.
 Data: <@YC&#220;(           > 40 59 43 DC 28 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000228DC4306E0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x00000228DC4352B0, 16 bytes long.
 Data: <8&#248;A&#220;(           > 38 F8 41 DC 28 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000228DC42EE70, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x00000228DC4349F0, 16 bytes long.
 Data: < &#248;A&#220;(           > 10 F8 41 DC 28 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000228DC434860, 16 bytes long.
 Data: <&#232;&#247;A&#220;(           > E8 F7 41 DC 28 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000228DC434810, 16 bytes long.
 Data: <&#192;&#247;A&#220;(           > C0 F7 41 DC 28 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000228DC435260, 16 bytes long.
 Data: < &#247;A&#220;(           > 98 F7 41 DC 28 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000228DC434FE0, 16 bytes long.
 Data: <p&#247;A&#220;(           > 70 F7 41 DC 28 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000228DC4351C0, 16 bytes long.
 Data: <H&#247;A&#220;(           > 48 F7 41 DC 28 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000228DC42F650, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x00000228DC435120, 16 bytes long.
 Data: < &#247;A&#220;(           > 20 F7 41 DC 28 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000228DC41F720, 320 bytes long.
 Data: < QC&#220;(   P&#246;B&#220;(   > 20 51 43 DC 28 02 00 00 50 F6 42 DC 28 02 00 00 
{275} normal block at 0x00000228DC434F40, 16 bytes long.
 Data: < YC&#220;(           > 20 59 43 DC 28 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000228DC4354E0, 16 bytes long.
 Data: <&#248;XC&#220;(           > F8 58 43 DC 28 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000228DC42F410, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x00000228DC434770, 16 bytes long.
 Data: <&#208;XC&#220;(           > D0 58 43 DC 28 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000228DC42F590, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x00000228DC434EF0, 16 bytes long.
 Data: < XC&#220;(           > 18 58 43 DC 28 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000228DC434720, 16 bytes long.
 Data: <&#240;WC&#220;(           > F0 57 43 DC 28 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000228DC435300, 16 bytes long.
 Data: <&#200;WC&#220;(           > C8 57 43 DC 28 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000228DC434950, 16 bytes long.
 Data: <&#160;WC&#220;(           > A0 57 43 DC 28 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000228DC434E50, 16 bytes long.
 Data: <xWC&#220;(           > 78 57 43 DC 28 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000228DC434F90, 16 bytes long.
 Data: <PWC&#220;(           > 50 57 43 DC 28 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000228DC435670, 16 bytes long.
 Data: <  C&#220;(           > 90 05 43 DC 28 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000228DC430590, 40 bytes long.
 Data: <pVC&#220;(    &#218; &#222;(   > 70 56 43 DC 28 02 00 00 90 DA 0B DE 28 02 00 00 
{261} normal block at 0x00000228DC434A90, 16 bytes long.
 Data: <0WC&#220;(           > 30 57 43 DC 28 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000228DC4355D0, 16 bytes long.
 Data: < WC&#220;(           > 08 57 43 DC 28 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000228DC42F350, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x00000228DC435170, 16 bytes long.
 Data: <&#224;VC&#220;(           > E0 56 43 DC 28 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000228DC4356E0, 992 bytes long.
 Data: <pQC&#220;(   P&#243;B&#220;(   > 70 51 43 DC 28 02 00 00 50 F3 42 DC 28 02 00 00 
{93} normal block at 0x00000228DC42F0B0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x00000228DC42D6A0, 16 bytes long.
 Data: <` C&#220;(           > 60 0A 43 DC 28 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x00000228DC430A60, 40 bytes long.
 Data: <&#160;&#214;B&#220;(   &#176;&#240;B&#220;(   > A0 D6 42 DC 28 02 00 00 B0 F0 42 DC 28 02 00 00 
{70} normal block at 0x00000228DC42D4C0, 16 bytes long.
 Data: < &#234;	w&#246;           > 80 EA 09 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000228DC42CC00, 16 bytes long.
 Data: <@&#233;	w&#246;           > 40 E9 09 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000228DC42CB10, 16 bytes long.
 Data: <&#248;W w&#246;           > F8 57 06 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000228DC42CD90, 16 bytes long.
 Data: <&#216;W w&#246;           > D8 57 06 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000228DC42C8E0, 16 bytes long.
 Data: <P  w&#246;           > 50 04 06 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000228DC42CFC0, 16 bytes long.
 Data: <0  w&#246;           > 30 04 06 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000228DC42CCA0, 16 bytes long.
 Data: <&#224;  w&#246;           > E0 02 06 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000228DC42D600, 16 bytes long.
 Data: <   w&#246;           > 10 04 06 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000228DC42CAC0, 16 bytes long.
 Data: <p  w&#246;           > 70 04 06 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000228DC42CBB0, 16 bytes long.
 Data: < &#192; w&#246;           > 18 C0 04 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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