Task 38659543

Name test_1530-GPUGRID_TEST_ATM_2STEP_20261024-0-2-RND5347_0
Workunit 31603088
Created 24 Oct 2026, 13:29:25 UTC
Sent 24 Oct 2026, 15:42:23 UTC
Report deadline 29 Oct 2026, 15:42:23 UTC
Received 25 Oct 2026, 12:20:57 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 654805
Run time 18 min 31 sec
CPU time 16 min 26 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 34,717.23 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 690.68 MB
Peak swap size 3.97 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
23:48:30 (28768): wrapper (7.9.26016): starting
23:48:30 (28768): 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
23:48:31 (28768): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:48:31 (28768): 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
00:05:54 (28768): C:/Windows/system32/cmd.exe exited; CPU time 986.765625
00:05:54 (28768): 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: 19395965 bytes.
Dumping objects ->
{3835168} normal block at 0x000001FA242B35A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835157} normal block at 0x000001FA22614F40, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835146} normal block at 0x000001FA22614E60, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835135} normal block at 0x000001FA22614D80, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835124} normal block at 0x000001FA22614D10, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835093} normal block at 0x000001FA2425B280, 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) : {3835080} normal block at 0x000001FA2260ED80, 8 bytes long.
 Data: <  ["&#250;   > 00 00 5B 22 FA 01 00 00 
{3833939} normal block at 0x000001FA2260EC90, 8 bytes long.
 Data: <&#176;&#228; $&#250;   > B0 E4 07 24 FA 01 00 00 
..\zip\boinc_zip.cpp(122) : {301} normal block at 0x000001FA2260FCA0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001FA22605BF0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{285} normal block at 0x000001FA22616280, 16 bytes long.
 Data: <XUa"&#250;           > 58 55 61 22 FA 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001FA226164B0, 16 bytes long.
 Data: <0Ua"&#250;           > 30 55 61 22 FA 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001FA226114E0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{282} normal block at 0x000001FA22616320, 16 bytes long.
 Data: < Ua"&#250;           > 08 55 61 22 FA 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001FA22615CE0, 16 bytes long.
 Data: <&#224;Ta"&#250;           > E0 54 61 22 FA 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001FA22616190, 16 bytes long.
 Data: <&#184;Ta"&#250;           > B8 54 61 22 FA 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001FA22615D30, 16 bytes long.
 Data: <&#144;Ta"&#250;           > 90 54 61 22 FA 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001FA22614ED0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{277} normal block at 0x000001FA226161E0, 16 bytes long.
 Data: < &#180;_"&#250;           > 08 B4 5F 22 FA 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001FA22611300, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{275} normal block at 0x000001FA22616140, 16 bytes long.
 Data: <&#224;&#179;_"&#250;           > E0 B3 5F 22 FA 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001FA22615D80, 16 bytes long.
 Data: <&#184;&#179;_"&#250;           > B8 B3 5F 22 FA 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001FA226160A0, 16 bytes long.
 Data: <&#144;&#179;_"&#250;           > 90 B3 5F 22 FA 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001FA22615C90, 16 bytes long.
 Data: <h&#179;_"&#250;           > 68 B3 5F 22 FA 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001FA22616050, 16 bytes long.
 Data: <@&#179;_"&#250;           > 40 B3 5F 22 FA 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001FA226162D0, 16 bytes long.
 Data: < &#179;_"&#250;           > 18 B3 5F 22 FA 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001FA22611480, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{267} normal block at 0x000001FA22615790, 16 bytes long.
 Data: <&#240;&#178;_"&#250;           > F0 B2 5F 22 FA 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001FA225FB2F0, 320 bytes long.
 Data: <&#144;Wa"&#250;   &#128; a"&#250;   > 90 57 61 22 FA 01 00 00 80 14 61 22 FA 01 00 00 
{265} normal block at 0x000001FA22615B50, 16 bytes long.
 Data: <pTa"&#250;           > 70 54 61 22 FA 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001FA226159C0, 16 bytes long.
 Data: <HTa"&#250;           > 48 54 61 22 FA 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001FA226118A0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{262} normal block at 0x000001FA226160F0, 16 bytes long.
 Data: < Ta"&#250;           > 20 54 61 22 FA 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001FA226112A0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{260} normal block at 0x000001FA22616230, 16 bytes long.
 Data: <hSa"&#250;           > 68 53 61 22 FA 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001FA22615740, 16 bytes long.
 Data: <@Sa"&#250;           > 40 53 61 22 FA 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001FA22616000, 16 bytes long.
 Data: < Sa"&#250;           > 18 53 61 22 FA 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001FA226158D0, 16 bytes long.
 Data: <&#240;Ra"&#250;           > F0 52 61 22 FA 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001FA2260F050, 16 bytes long.
 Data: <&#200;Ra"&#250;           > C8 52 61 22 FA 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001FA2260EF10, 16 bytes long.
 Data: <&#160;Ra"&#250;           > A0 52 61 22 FA 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001FA2260EEC0, 16 bytes long.
 Data: <pQa"&#250;           > 70 51 61 22 FA 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001FA22615170, 40 bytes long.
 Data: <&#192;&#238;`"&#250;   &#128;&#178;%$&#250;   > C0 EE 60 22 FA 01 00 00 80 B2 25 24 FA 01 00 00 
{251} normal block at 0x000001FA2260E6A0, 16 bytes long.
 Data: <&#128;Ra"&#250;           > 80 52 61 22 FA 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000001FA2260EA60, 16 bytes long.
 Data: <XRa"&#250;           > 58 52 61 22 FA 01 00 00 00 00 00 00 00 00 00 00 
{249} normal block at 0x000001FA226120E0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{248} normal block at 0x000001FA2260E920, 16 bytes long.
 Data: <0Ra"&#250;           > 30 52 61 22 FA 01 00 00 00 00 00 00 00 00 00 00 
{247} normal block at 0x000001FA22615230, 992 bytes long.
 Data: < &#233;`"&#250;   &#224; a"&#250;   > 20 E9 60 22 FA 01 00 00 E0 20 61 22 FA 01 00 00 
{83} normal block at 0x000001FA22611660, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{82} normal block at 0x000001FA2260EA10, 16 bytes long.
 Data: <&#224;&#197;_"&#250;           > E0 C5 5F 22 FA 01 00 00 00 00 00 00 00 00 00 00 
{81} normal block at 0x000001FA225FC5E0, 40 bytes long.
 Data: < &#234;`"&#250;   ` a"&#250;   > 10 EA 60 22 FA 01 00 00 60 16 61 22 FA 01 00 00 
{60} normal block at 0x000001FA2260EC40, 16 bytes long.
 Data: <&#128;&#234;&#198; &#247;           > 80 EA C6 1F F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001FA2260F140, 16 bytes long.
 Data: <@&#233;&#198; &#247;           > 40 E9 C6 1F F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001FA2260F0A0, 16 bytes long.
 Data: <&#248;W&#195; &#247;           > F8 57 C3 1F F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001FA2260E6F0, 16 bytes long.
 Data: <&#216;W&#195; &#247;           > D8 57 C3 1F F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001FA2260E420, 16 bytes long.
 Data: <P &#195; &#247;           > 50 04 C3 1F F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001FA2260EBA0, 16 bytes long.
 Data: <0 &#195; &#247;           > 30 04 C3 1F F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001FA2260E8D0, 16 bytes long.
 Data: <&#224; &#195; &#247;           > E0 02 C3 1F F7 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x000001FA2260E330, 16 bytes long.
 Data: <  &#195; &#247;           > 10 04 C3 1F F7 7F 00 00 00 00 00 00 00 00 00 00 
{52} normal block at 0x000001FA2260E9C0, 16 bytes long.
 Data: <p &#195; &#247;           > 70 04 C3 1F F7 7F 00 00 00 00 00 00 00 00 00 00 
{51} normal block at 0x000001FA2260E600, 16 bytes long.
 Data: < &#192;&#193; &#247;           > 18 C0 C1 1F F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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