Task 38661041

Name test_110-GPUGRID_TEST_ATM_40STEP_20261023-7-40-RND7511_0
Workunit 31604491
Created 24 Oct 2026, 15:06:48 UTC
Sent 24 Oct 2026, 15:09:37 UTC
Report deadline 29 Oct 2026, 15:09:37 UTC
Received 24 Oct 2026, 16:10:36 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 618813
Run time 31 min 13 sec
CPU time 30 min 18 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 86,019.63 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 724.06 MB
Peak swap size 13.18 GB
Peak disk usage 4.19 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
11:39:57 (66108): wrapper (7.9.26016): starting
11:39:57 (66108): 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
11:39:58 (66108): Library/usr/bin/tar.exe exited; CPU time 0.015625
11:39:58 (66108): 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
12:10:17 (66108): C:/Windows/system32/cmd.exe exited; CPU time 1818.765625
12:10:17 (66108): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 57966293 bytes.
Dumping objects ->
{3835426} normal block at 0x000001BA67A90BC0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835415} normal block at 0x000001BA67A90B50, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835404} normal block at 0x000001BA67A90FB0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835393} normal block at 0x000001BA67A91330, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835382} normal block at 0x000001BA67A912C0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835351} normal block at 0x000001BA65D0F230, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835340} normal block at 0x000001BA65D447F0, 140 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) : {3835337} normal block at 0x000001BA65CDCCF0, 8 bytes long.
 Data: <  &#203;e&#186;   > 00 00 CB 65 BA 01 00 00 
{3834683} normal block at 0x000001BA65D444B0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3834035} normal block at 0x000001BA65CDD290, 8 bytes long.
 Data: <&#224;&#217;&#219;e&#186;   > E0 D9 DB 65 BA 01 00 00 
..\zip\boinc_zip.cpp(122) : {349} normal block at 0x000001BA65CCDFB0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{334} normal block at 0x000001BA65CD4100, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{333} normal block at 0x000001BA65CEB220, 16 bytes long.
 Data: <H}&#206;e&#186;           > 48 7D CE 65 BA 01 00 00 00 00 00 00 00 00 00 00 
{332} normal block at 0x000001BA65CEBA90, 16 bytes long.
 Data: < }&#206;e&#186;           > 20 7D CE 65 BA 01 00 00 00 00 00 00 00 00 00 00 
{331} normal block at 0x000001BA65CE3EB0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{330} normal block at 0x000001BA65CEB9F0, 16 bytes long.
 Data: <&#248;|&#206;e&#186;           > F8 7C CE 65 BA 01 00 00 00 00 00 00 00 00 00 00 
{329} normal block at 0x000001BA65CEB1D0, 16 bytes long.
 Data: <&#208;|&#206;e&#186;           > D0 7C CE 65 BA 01 00 00 00 00 00 00 00 00 00 00 
{328} normal block at 0x000001BA65CEBEF0, 16 bytes long.
 Data: <&#168;|&#206;e&#186;           > A8 7C CE 65 BA 01 00 00 00 00 00 00 00 00 00 00 
{327} normal block at 0x000001BA65CEB630, 16 bytes long.
 Data: < |&#206;e&#186;           > 80 7C CE 65 BA 01 00 00 00 00 00 00 00 00 00 00 
{326} normal block at 0x000001BA65CE8E90, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{325} normal block at 0x000001BA65CEB360, 16 bytes long.
 Data: <&#248;&#246;&#204;e&#186;           > F8 F6 CC 65 BA 01 00 00 00 00 00 00 00 00 00 00 
{324} normal block at 0x000001BA65CE4810, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{323} normal block at 0x000001BA65CEBD60, 16 bytes long.
 Data: <&#208;&#246;&#204;e&#186;           > D0 F6 CC 65 BA 01 00 00 00 00 00 00 00 00 00 00 
{321} normal block at 0x000001BA65CEB950, 16 bytes long.
 Data: <&#168;&#246;&#204;e&#186;           > A8 F6 CC 65 BA 01 00 00 00 00 00 00 00 00 00 00 
{320} normal block at 0x000001BA65CEBEA0, 16 bytes long.
 Data: < &#246;&#204;e&#186;           > 80 F6 CC 65 BA 01 00 00 00 00 00 00 00 00 00 00 
{319} normal block at 0x000001BA65CEB5E0, 16 bytes long.
 Data: <X&#246;&#204;e&#186;           > 58 F6 CC 65 BA 01 00 00 00 00 00 00 00 00 00 00 
{318} normal block at 0x000001BA65CEB090, 16 bytes long.
 Data: <0&#246;&#204;e&#186;           > 30 F6 CC 65 BA 01 00 00 00 00 00 00 00 00 00 00 
{317} normal block at 0x000001BA65CEB8B0, 16 bytes long.
 Data: < &#246;&#204;e&#186;           > 08 F6 CC 65 BA 01 00 00 00 00 00 00 00 00 00 00 
{316} normal block at 0x000001BA65CE40F0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{315} normal block at 0x000001BA65CEBE00, 16 bytes long.
 Data: <&#224;&#245;&#204;e&#186;           > E0 F5 CC 65 BA 01 00 00 00 00 00 00 00 00 00 00 
{314} normal block at 0x000001BA65CCF5E0, 320 bytes long.
 Data: < &#190;&#206;e&#186;   &#240;@&#206;e&#186;   > 00 BE CE 65 BA 01 00 00 F0 40 CE 65 BA 01 00 00 
{313} normal block at 0x000001BA65CEB770, 16 bytes long.
 Data: <`|&#206;e&#186;           > 60 7C CE 65 BA 01 00 00 00 00 00 00 00 00 00 00 
{312} normal block at 0x000001BA65CEB9A0, 16 bytes long.
 Data: <8|&#206;e&#186;           > 38 7C CE 65 BA 01 00 00 00 00 00 00 00 00 00 00 
{311} normal block at 0x000001BA65CE4930, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{310} normal block at 0x000001BA65CEBFE0, 16 bytes long.
 Data: < |&#206;e&#186;           > 10 7C CE 65 BA 01 00 00 00 00 00 00 00 00 00 00 
{309} normal block at 0x000001BA65CE3CD0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{308} normal block at 0x000001BA65CEB7C0, 16 bytes long.
 Data: <X{&#206;e&#186;           > 58 7B CE 65 BA 01 00 00 00 00 00 00 00 00 00 00 
{307} normal block at 0x000001BA65CEB810, 16 bytes long.
 Data: <0{&#206;e&#186;           > 30 7B CE 65 BA 01 00 00 00 00 00 00 00 00 00 00 
{306} normal block at 0x000001BA65CEBE50, 16 bytes long.
 Data: < {&#206;e&#186;           > 08 7B CE 65 BA 01 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x000001BA65CEB270, 16 bytes long.
 Data: <&#224;z&#206;e&#186;           > E0 7A CE 65 BA 01 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x000001BA65CEBF90, 16 bytes long.
 Data: <&#184;z&#206;e&#186;           > B8 7A CE 65 BA 01 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x000001BA65CEBC20, 16 bytes long.
 Data: < z&#206;e&#186;           > 90 7A CE 65 BA 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001BA65CEBF40, 16 bytes long.
 Data: < &#142;&#206;e&#186;           > 20 8E CE 65 BA 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001BA65CE8E20, 40 bytes long.
 Data: <@&#191;&#206;e&#186;   0&#242;&#208;e&#186;   > 40 BF CE 65 BA 01 00 00 30 F2 D0 65 BA 01 00 00 
{299} normal block at 0x000001BA65CEB540, 16 bytes long.
 Data: <pz&#206;e&#186;           > 70 7A CE 65 BA 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001BA65CEBCC0, 16 bytes long.
 Data: <Hz&#206;e&#186;           > 48 7A CE 65 BA 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001BA65CE45D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{296} normal block at 0x000001BA65CEB720, 16 bytes long.
 Data: < z&#206;e&#186;           > 20 7A CE 65 BA 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001BA65CE7A20, 992 bytes long.
 Data: < &#183;&#206;e&#186;   &#208;E&#206;e&#186;   > 20 B7 CE 65 BA 01 00 00 D0 45 CE 65 BA 01 00 00 
{131} normal block at 0x000001BA65CE4450, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{130} normal block at 0x000001BA65CDD240, 16 bytes long.
 Data: <0&#138;&#206;e&#186;           > 30 8A CE 65 BA 01 00 00 00 00 00 00 00 00 00 00 
{129} normal block at 0x000001BA65CE8A30, 40 bytes long.
 Data: <@&#210;&#205;e&#186;   PD&#206;e&#186;   > 40 D2 CD 65 BA 01 00 00 50 44 CE 65 BA 01 00 00 
{108} normal block at 0x000001BA65CDD100, 16 bytes long.
 Data: < &#234;&#134; &#247;           > 80 EA 86 7F F7 7F 00 00 00 00 00 00 00 00 00 00 
{107} normal block at 0x000001BA65CDD060, 16 bytes long.
 Data: <@&#233;&#134; &#247;           > 40 E9 86 7F F7 7F 00 00 00 00 00 00 00 00 00 00 
{106} normal block at 0x000001BA65CDD1F0, 16 bytes long.
 Data: <&#248;W&#131; &#247;           > F8 57 83 7F F7 7F 00 00 00 00 00 00 00 00 00 00 
{105} normal block at 0x000001BA65CDD3D0, 16 bytes long.
 Data: <&#216;W&#131; &#247;           > D8 57 83 7F F7 7F 00 00 00 00 00 00 00 00 00 00 
{104} normal block at 0x000001BA65CDD380, 16 bytes long.
 Data: <P &#131; &#247;           > 50 04 83 7F F7 7F 00 00 00 00 00 00 00 00 00 00 
{103} normal block at 0x000001BA65CDD470, 16 bytes long.
 Data: <0 &#131; &#247;           > 30 04 83 7F F7 7F 00 00 00 00 00 00 00 00 00 00 
{102} normal block at 0x000001BA65CDD6A0, 16 bytes long.
 Data: <&#224; &#131; &#247;           > E0 02 83 7F F7 7F 00 00 00 00 00 00 00 00 00 00 
{101} normal block at 0x000001BA65CDCB60, 16 bytes long.
 Data: <  &#131; &#247;           > 10 04 83 7F F7 7F 00 00 00 00 00 00 00 00 00 00 
{100} normal block at 0x000001BA65CDCB10, 16 bytes long.
 Data: <p &#131; &#247;           > 70 04 83 7F F7 7F 00 00 00 00 00 00 00 00 00 00 
{99} normal block at 0x000001BA65CDCF70, 16 bytes long.
 Data: < &#192;  &#247;           > 18 C0 81 7F F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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