Task 38667240

Name test_924-GPUGRID_TEST_ATM_100SAMPLES_20261025-0-1-RND3268_3
Workunit 31609072
Created 25 Oct 2026, 7:02:13 UTC
Sent 25 Oct 2026, 7:02:16 UTC
Report deadline 30 Oct 2026, 7:02:16 UTC
Received 25 Oct 2026, 10:40:16 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648332
Run time 3 hours 33 min 1 sec
CPU time 3 hours 30 min 44 sec
Validate state Valid
Credit 600,000.00
Device peak FLOPS 23,707.18 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 734.60 MB
Peak swap size 8.42 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
03:07:12 (6584): wrapper (7.9.26016): starting
03:07:12 (6584): 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
03:07:14 (6584): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:07:14 (6584): 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
06:39:30 (6584): C:/Windows/system32/cmd.exe exited; CPU time 12644.843750
06:39:30 (6584): 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: 241402571 bytes.
Dumping objects ->
{3835219} normal block at 0x000001CF77A548E0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835208} normal block at 0x000001CF77A545D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835197} normal block at 0x000001CF77A54410, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835186} normal block at 0x000001CF77A54560, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835175} normal block at 0x000001CF77A544F0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835144} normal block at 0x000001CF797B6060, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835133} normal block at 0x000001CF797CDF20, 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) : {3835130} normal block at 0x000001CF77A4DEC0, 8 bytes long.
 Data: <  &#161;w&#207;   > 00 00 A1 77 CF 01 00 00 
{3834528} normal block at 0x000001CF797CE340, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833947} normal block at 0x000001CF77A4E820, 8 bytes long.
 Data: < &#237;sy&#207;   > 00 ED 73 79 CF 01 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000001CF77A50520, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001CF77A458F0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x000001CF77A54E90, 16 bytes long.
 Data: <&#184;]&#165;w&#207;           > B8 5D A5 77 CF 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001CF77A553E0, 16 bytes long.
 Data: < ]&#165;w&#207;           > 90 5D A5 77 CF 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001CF77A4F050, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x000001CF77A55110, 16 bytes long.
 Data: <h]&#165;w&#207;           > 68 5D A5 77 CF 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001CF77A54BC0, 16 bytes long.
 Data: <@]&#165;w&#207;           > 40 5D A5 77 CF 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001CF77A55A20, 16 bytes long.
 Data: < ]&#165;w&#207;           > 18 5D A5 77 CF 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001CF77A55250, 16 bytes long.
 Data: <&#240;\&#165;w&#207;           > F0 5C A5 77 CF 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001CF77A54480, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x000001CF77A55390, 16 bytes long.
 Data: <&#232;&#217;&#164;w&#207;           > E8 D9 A4 77 CF 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001CF77A4F1D0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x000001CF77A556B0, 16 bytes long.
 Data: <&#192;&#217;&#164;w&#207;           > C0 D9 A4 77 CF 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001CF77A54B70, 16 bytes long.
 Data: < &#217;&#164;w&#207;           > 98 D9 A4 77 CF 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001CF77A55890, 16 bytes long.
 Data: <p&#217;&#164;w&#207;           > 70 D9 A4 77 CF 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001CF77A54C60, 16 bytes long.
 Data: <H&#217;&#164;w&#207;           > 48 D9 A4 77 CF 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001CF77A554D0, 16 bytes long.
 Data: < &#217;&#164;w&#207;           > 20 D9 A4 77 CF 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001CF77A54B20, 16 bytes long.
 Data: <&#248;&#216;&#164;w&#207;           > F8 D8 A4 77 CF 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001CF77A4EBD0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x000001CF77A55660, 16 bytes long.
 Data: <&#208;&#216;&#164;w&#207;           > D0 D8 A4 77 CF 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001CF77A4D8D0, 320 bytes long.
 Data: <`V&#165;w&#207;   &#208;&#235;&#164;w&#207;   > 60 56 A5 77 CF 01 00 00 D0 EB A4 77 CF 01 00 00 
{269} normal block at 0x000001CF77A552F0, 16 bytes long.
 Data: <&#208;\&#165;w&#207;           > D0 5C A5 77 CF 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001CF77A55340, 16 bytes long.
 Data: <&#168;\&#165;w&#207;           > A8 5C A5 77 CF 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001CF77A4F890, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x000001CF77A54DF0, 16 bytes long.
 Data: < \&#165;w&#207;           > 80 5C A5 77 CF 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001CF77A4F2F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x000001CF77A552A0, 16 bytes long.
 Data: <&#200;[&#165;w&#207;           > C8 5B A5 77 CF 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001CF77A55020, 16 bytes long.
 Data: <&#160;[&#165;w&#207;           > A0 5B A5 77 CF 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001CF77A55610, 16 bytes long.
 Data: <x[&#165;w&#207;           > 78 5B A5 77 CF 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001CF77A54D00, 16 bytes long.
 Data: <P[&#165;w&#207;           > 50 5B A5 77 CF 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001CF77A54F30, 16 bytes long.
 Data: <([&#165;w&#207;           > 28 5B A5 77 CF 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001CF77A55570, 16 bytes long.
 Data: < [&#165;w&#207;           > 00 5B A5 77 CF 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001CF77A555C0, 16 bytes long.
 Data: <&#192;B&#165;w&#207;           > C0 42 A5 77 CF 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001CF77A542C0, 40 bytes long.
 Data: <&#192;U&#165;w&#207;   ``{y&#207;   > C0 55 A5 77 CF 01 00 00 60 60 7B 79 CF 01 00 00 
{255} normal block at 0x000001CF77A54AD0, 16 bytes long.
 Data: <&#224;Z&#165;w&#207;           > E0 5A A5 77 CF 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001CF77A54EE0, 16 bytes long.
 Data: <&#184;Z&#165;w&#207;           > B8 5A A5 77 CF 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001CF77A4EDB0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x000001CF77A54CB0, 16 bytes long.
 Data: < Z&#165;w&#207;           > 90 5A A5 77 CF 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000001CF77A55A90, 992 bytes long.
 Data: <&#176;L&#165;w&#207;   &#176;&#237;&#164;w&#207;   > B0 4C A5 77 CF 01 00 00 B0 ED A4 77 CF 01 00 00 
{87} normal block at 0x000001CF77A4F230, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x000001CF77A4E460, 16 bytes long.
 Data: <p&#192;&#163;w&#207;           > 70 C0 A3 77 CF 01 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x000001CF77A3C070, 40 bytes long.
 Data: <`&#228;&#164;w&#207;   0&#242;&#164;w&#207;   > 60 E4 A4 77 CF 01 00 00 30 F2 A4 77 CF 01 00 00 
{64} normal block at 0x000001CF77A4E410, 16 bytes long.
 Data: < &#234;&#181;1&#247;           > 80 EA B5 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001CF77A4E3C0, 16 bytes long.
 Data: <@&#233;&#181;1&#247;           > 40 E9 B5 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001CF77A4E370, 16 bytes long.
 Data: <&#248;W&#178;1&#247;           > F8 57 B2 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001CF77A4E6E0, 16 bytes long.
 Data: <&#216;W&#178;1&#247;           > D8 57 B2 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001CF77A4E640, 16 bytes long.
 Data: <P &#178;1&#247;           > 50 04 B2 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001CF77A4DCE0, 16 bytes long.
 Data: <0 &#178;1&#247;           > 30 04 B2 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001CF77A4E320, 16 bytes long.
 Data: <&#224; &#178;1&#247;           > E0 02 B2 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001CF77A4E8C0, 16 bytes long.
 Data: <  &#178;1&#247;           > 10 04 B2 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001CF77A4E2D0, 16 bytes long.
 Data: <p &#178;1&#247;           > 70 04 B2 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001CF77A4DD80, 16 bytes long.
 Data: < &#192;&#176;1&#247;           > 18 C0 B0 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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