Task 38666507

Name test_513-GPUGRID_TEST_ATM_40STEP_20261023-9-40-RND7811_1
Workunit 31609343
Created 25 Oct 2026, 3:34:03 UTC
Sent 25 Oct 2026, 3:49:09 UTC
Report deadline 30 Oct 2026, 3:49:09 UTC
Received 25 Oct 2026, 5:23:02 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 628467
Run time 1 hours 12 min 4 sec
CPU time 1 hours 12 min 4 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 15,210.02 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 744.51 MB
Peak swap size 12.90 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
21:06:41 (4596): wrapper (7.9.26016): starting
21:06:41 (4596): 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
21:06:45 (4596): Library/usr/bin/tar.exe exited; CPU time 0.015625
21:06:45 (4596): 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\4\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\4\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
22:21:54 (4596): C:/Windows/system32/cmd.exe exited; CPU time 4324.703125
22:21:54 (4596): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 56773991 bytes.
Dumping objects ->
{3835553} normal block at 0x000001B050174460, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835542} normal block at 0x000001B050174690, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835531} normal block at 0x000001B0501749A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835520} normal block at 0x000001B050174620, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835509} normal block at 0x000001B0501745B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835478} normal block at 0x000001B051E44FF0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835467} normal block at 0x000001B051E5E1E0, 102 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) : {3835464} normal block at 0x000001B05016E840, 8 bytes long.
 Data: <   P&#176;   > 00 00 13 50 B0 01 00 00 
{3834683} normal block at 0x000001B051E5E340, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x000001B05016E7F0, 8 bytes long.
 Data: < &#216; P&#176;   > 00 D8 15 50 B0 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001B050170B90, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001B050165A90, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x000001B0501751F0, 16 bytes long.
 Data: <&#232;^ P&#176;           > E8 5E 17 50 B0 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001B050175330, 16 bytes long.
 Data: <&#192;^ P&#176;           > C0 5E 17 50 B0 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001B05016FBD0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x000001B050174DE0, 16 bytes long.
 Data: < ^ P&#176;           > 98 5E 17 50 B0 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001B0501752E0, 16 bytes long.
 Data: <p^ P&#176;           > 70 5E 17 50 B0 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001B050174ED0, 16 bytes long.
 Data: <H^ P&#176;           > 48 5E 17 50 B0 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001B050175830, 16 bytes long.
 Data: < ^ P&#176;           > 20 5E 17 50 B0 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001B0501747E0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x000001B0501751A0, 16 bytes long.
 Data: <(&#255; P&#176;           > 28 FF 15 50 B0 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001B05016FF30, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x000001B050175790, 16 bytes long.
 Data: < &#255; P&#176;           > 00 FF 15 50 B0 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001B050175510, 16 bytes long.
 Data: <&#216;&#254; P&#176;           > D8 FE 15 50 B0 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001B050175100, 16 bytes long.
 Data: <&#176;&#254; P&#176;           > B0 FE 15 50 B0 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001B0501759C0, 16 bytes long.
 Data: < &#254; P&#176;           > 88 FE 15 50 B0 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001B050175740, 16 bytes long.
 Data: <`&#254; P&#176;           > 60 FE 15 50 B0 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001B0501757E0, 16 bytes long.
 Data: <8&#254; P&#176;           > 38 FE 15 50 B0 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001B05016FB70, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x000001B050175560, 16 bytes long.
 Data: < &#254; P&#176;           > 10 FE 15 50 B0 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001B05015FE10, 320 bytes long.
 Data: <`U P&#176;   p&#251; P&#176;   > 60 55 17 50 B0 01 00 00 70 FB 16 50 B0 01 00 00 
{273} normal block at 0x000001B050174E30, 16 bytes long.
 Data: < ^ P&#176;           > 00 5E 17 50 B0 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001B050175470, 16 bytes long.
 Data: <&#216;] P&#176;           > D8 5D 17 50 B0 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001B05016FB10, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x000001B0501756F0, 16 bytes long.
 Data: <&#176;] P&#176;           > B0 5D 17 50 B0 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001B05016F450, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x000001B0501753D0, 16 bytes long.
 Data: <&#248;\ P&#176;           > F8 5C 17 50 B0 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001B050175650, 16 bytes long.
 Data: <&#208;\ P&#176;           > D0 5C 17 50 B0 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001B0501754C0, 16 bytes long.
 Data: <&#168;\ P&#176;           > A8 5C 17 50 B0 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001B0501750B0, 16 bytes long.
 Data: < \ P&#176;           > 80 5C 17 50 B0 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001B050174C50, 16 bytes long.
 Data: <X\ P&#176;           > 58 5C 17 50 B0 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001B050174F70, 16 bytes long.
 Data: <0\ P&#176;           > 30 5C 17 50 B0 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001B050174CA0, 16 bytes long.
 Data: < G P&#176;           > 00 47 17 50 B0 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001B050174700, 40 bytes long.
 Data: <&#160;L P&#176;   &#240;O&#228;Q&#176;   > A0 4C 17 50 B0 01 00 00 F0 4F E4 51 B0 01 00 00 
{259} normal block at 0x000001B050175060, 16 bytes long.
 Data: < \ P&#176;           > 10 5C 17 50 B0 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001B050174D40, 16 bytes long.
 Data: <&#232;[ P&#176;           > E8 5B 17 50 B0 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001B05016F690, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x000001B050175600, 16 bytes long.
 Data: <&#192;[ P&#176;           > C0 5B 17 50 B0 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001B050175BC0, 992 bytes long.
 Data: < V P&#176;    &#246; P&#176;   > 00 56 17 50 B0 01 00 00 90 F6 16 50 B0 01 00 00 
{91} normal block at 0x000001B05016F090, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x000001B05016E160, 16 bytes long.
 Data: <0&#228; P&#176;           > 30 E4 15 50 B0 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001B05015E430, 40 bytes long.
 Data: <`&#225; P&#176;    &#240; P&#176;   > 60 E1 16 50 B0 01 00 00 90 F0 16 50 B0 01 00 00 
{68} normal block at 0x000001B05016E110, 16 bytes long.
 Data: < &#234;3&#178;&#247;           > 80 EA 33 B2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001B05016E700, 16 bytes long.
 Data: <@&#233;3&#178;&#247;           > 40 E9 33 B2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001B05016E340, 16 bytes long.
 Data: <&#248;W0&#178;&#247;           > F8 57 30 B2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001B05016E750, 16 bytes long.
 Data: <&#216;W0&#178;&#247;           > D8 57 30 B2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001B05016E980, 16 bytes long.
 Data: <P 0&#178;&#247;           > 50 04 30 B2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001B05016ED40, 16 bytes long.
 Data: <0 0&#178;&#247;           > 30 04 30 B2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001B05016E6B0, 16 bytes long.
 Data: <&#224; 0&#178;&#247;           > E0 02 30 B2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001B05016E1B0, 16 bytes long.
 Data: <  0&#178;&#247;           > 10 04 30 B2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001B05016E930, 16 bytes long.
 Data: <p 0&#178;&#247;           > 70 04 30 B2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001B05016E2A0, 16 bytes long.
 Data: < &#192;.&#178;&#247;           > 18 C0 2E B2 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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