Task 38676132

Name test_688-GPUGRID_TEST_ATM_40STEP_20261023-15-40-RND5708_0
Workunit 31618062
Created 26 Oct 2026, 10:21:00 UTC
Sent 26 Oct 2026, 10:21:01 UTC
Report deadline 31 Oct 2026, 10:21:01 UTC
Received 26 Oct 2026, 12:55:19 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 654843
Run time 48 min 51 sec
CPU time 40 min 16 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 13,171.24 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 662.30 MB
Peak swap size 1.57 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
14:06:55 (9068): wrapper (7.9.26016): starting
14:06:55 (9068): 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
14:06:57 (9068): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:06:57 (9068): 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 'D:\ProgramData\BOINC\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 'D:\ProgramData\BOINC\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
14:53:12 (9068): C:/Windows/system32/cmd.exe exited; CPU time 2416.812500
14:53:12 (9068): called boinc_finish(0)
0 bytes in 0 Free Blocks.
576 bytes in 8 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: 29931231 bytes.
Dumping objects ->
{3835229} normal block at 0x00000252DF032910, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835218} normal block at 0x00000252DF0326E0, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835207} normal block at 0x00000252DF032750, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835196} normal block at 0x00000252DF032360, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835185} normal block at 0x00000252DF032670, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835154} normal block at 0x00000252DF0DBE40, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835143} normal block at 0x00000252DD61D9B0, 160 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
..\api\boinc_api.cpp(309) : {3835140} normal block at 0x00000252DD5364F0, 8 bytes long.
 Data: <  &#238;&#222;R   > 00 00 EE DE 52 02 00 00 
{3834539} normal block at 0x00000252DD61DC50, 160 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833945} normal block at 0x00000252DD536450, 8 bytes long.
 Data: < 5 &#223;R   > 80 35 03 DF 52 02 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x00000252DD53F810, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000252DD52A500, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x00000252DD540BC0, 16 bytes long.
 Data: < -T&#221;R           > 18 2D 54 DD 52 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000252DD540B70, 16 bytes long.
 Data: <&#240;,T&#221;R           > F0 2C 54 DD 52 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000252DD53BF00, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x00000252DD540A80, 16 bytes long.
 Data: <&#200;,T&#221;R           > C8 2C 54 DD 52 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000252DD540A30, 16 bytes long.
 Data: <&#160;,T&#221;R           > A0 2C 54 DD 52 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000252DD540670, 16 bytes long.
 Data: <x,T&#221;R           > 78 2C 54 DD 52 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000252DD540940, 16 bytes long.
 Data: <P,T&#221;R           > 50 2C 54 DD 52 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000252DD53ACB0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x00000252DD5409E0, 16 bytes long.
 Data: <8ZR&#221;R           > 38 5A 52 DD 52 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000252DD53CA40, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x00000252DD5414D0, 16 bytes long.
 Data: < ZR&#221;R           > 10 5A 52 DD 52 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000252DD5412F0, 16 bytes long.
 Data: <&#232;YR&#221;R           > E8 59 52 DD 52 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000252DD540C60, 16 bytes long.
 Data: <&#192;YR&#221;R           > C0 59 52 DD 52 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000252DD5412A0, 16 bytes long.
 Data: < YR&#221;R           > 98 59 52 DD 52 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000252DD541480, 16 bytes long.
 Data: <pYR&#221;R           > 70 59 52 DD 52 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000252DD541110, 16 bytes long.
 Data: <HYR&#221;R           > 48 59 52 DD 52 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000252DD53BEA0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x00000252DD5408F0, 16 bytes long.
 Data: < YR&#221;R           > 20 59 52 DD 52 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000252DD525920, 320 bytes long.
 Data: <&#240; T&#221;R   &#160;&#190;S&#221;R   > F0 08 54 DD 52 02 00 00 A0 BE 53 DD 52 02 00 00 
{268} normal block at 0x00000252DD540F30, 16 bytes long.
 Data: <0,T&#221;R           > 30 2C 54 DD 52 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000252DD540CB0, 16 bytes long.
 Data: < ,T&#221;R           > 08 2C 54 DD 52 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000252DD53C6E0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x00000252DD5408A0, 16 bytes long.
 Data: <&#224;+T&#221;R           > E0 2B 54 DD 52 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000252DD53C320, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x00000252DD540990, 16 bytes long.
 Data: <(+T&#221;R           > 28 2B 54 DD 52 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000252DD540FD0, 16 bytes long.
 Data: < +T&#221;R           > 00 2B 54 DD 52 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000252DD541430, 16 bytes long.
 Data: <&#216;*T&#221;R           > D8 2A 54 DD 52 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000252DD540E90, 16 bytes long.
 Data: <&#176;*T&#221;R           > B0 2A 54 DD 52 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000252DD540C10, 16 bytes long.
 Data: < *T&#221;R           > 88 2A 54 DD 52 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000252DD541160, 16 bytes long.
 Data: <`*T&#221;R           > 60 2A 54 DD 52 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000252DD540B20, 16 bytes long.
 Data: <&#224;&#174;S&#221;R           > E0 AE 53 DD 52 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000252DD53AEE0, 40 bytes long.
 Data: <  T&#221;R   @&#190; &#223;R   > 20 0B 54 DD 52 02 00 00 40 BE 0D DF 52 02 00 00 
{254} normal block at 0x00000252DD540E40, 16 bytes long.
 Data: <@*T&#221;R           > 40 2A 54 DD 52 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x00000252DD540760, 16 bytes long.
 Data: < *T&#221;R           > 18 2A 54 DD 52 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x00000252DD53C980, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x00000252DD541250, 16 bytes long.
 Data: <&#240;)T&#221;R           > F0 29 54 DD 52 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x00000252DD5429F0, 992 bytes long.
 Data: <P T&#221;R    &#201;S&#221;R   > 50 12 54 DD 52 02 00 00 80 C9 53 DD 52 02 00 00 
{86} normal block at 0x00000252DD53C920, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x00000252DD5369F0, 16 bytes long.
 Data: <&#240;&#170;S&#221;R           > F0 AA 53 DD 52 02 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x00000252DD53AAF0, 40 bytes long.
 Data: <&#240;iS&#221;R    &#201;S&#221;R   > F0 69 53 DD 52 02 00 00 20 C9 53 DD 52 02 00 00 
{63} normal block at 0x00000252DD536860, 16 bytes long.
 Data: < &#234;&#137;&#239;&#247;           > 80 EA 89 EF F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000252DD536B30, 16 bytes long.
 Data: <@&#233;&#137;&#239;&#247;           > 40 E9 89 EF F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000252DD535D70, 16 bytes long.
 Data: <&#248;W&#134;&#239;&#247;           > F8 57 86 EF F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000252DD536720, 16 bytes long.
 Data: <&#216;W&#134;&#239;&#247;           > D8 57 86 EF F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000252DD535FA0, 16 bytes long.
 Data: <P &#134;&#239;&#247;           > 50 04 86 EF F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000252DD535DC0, 16 bytes long.
 Data: <0 &#134;&#239;&#247;           > 30 04 86 EF F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000252DD5365E0, 16 bytes long.
 Data: <&#224; &#134;&#239;&#247;           > E0 02 86 EF F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000252DD536180, 16 bytes long.
 Data: <  &#134;&#239;&#247;           > 10 04 86 EF F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x00000252DD535F50, 16 bytes long.
 Data: <p &#134;&#239;&#247;           > 70 04 86 EF F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x00000252DD5364A0, 16 bytes long.
 Data: < &#192;&#132;&#239;&#247;           > 18 C0 84 EF F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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