Task 38699015

Name test_385-GPUGRID_TEST_ATM_40STEP_20261023-27-40-RND0194_0
Workunit 31639468
Created 3 Nov 2026, 10:30:41 UTC
Sent 3 Nov 2026, 10:30:45 UTC
Report deadline 8 Nov 2026, 10:30:45 UTC
Received 3 Nov 2026, 16:17:24 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 611392
Run time 1 hours 38 min 31 sec
CPU time 1 hours 28 min 41 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 6,878.75 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 657.90 MB
Peak swap size 2.30 GB
Peak disk usage 4.17 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
15:39:35 (10868): wrapper (7.9.26016): starting
15:39:35 (10868): 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
15:39:38 (10868): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:39:38 (10868): 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
17:15:37 (10868): C:/Windows/system32/cmd.exe exited; CPU time 5321.093750
17:15:37 (10868): 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: 65066837 bytes.
Dumping objects ->
{3835193} normal block at 0x000001B6D5B0B970, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835182} normal block at 0x000001B6D5B0B660, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835171} normal block at 0x000001B6D5B0BDD0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835160} normal block at 0x000001B6D404D430, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835149} normal block at 0x000001B6D404D3C0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835118} normal block at 0x000001B6D5B553E0, 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) : {3835105} normal block at 0x000001B6D4046C70, 8 bytes long.
 Data: <   &#213;&#182;   > 00 00 90 D5 B6 01 00 00 
{3833963} normal block at 0x000001B6D40469A0, 8 bytes long.
 Data: <&#208;I&#190;&#213;&#182;   > D0 49 BE D5 B6 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001B6D4051760, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001B6D40547B0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x000001B6D4053600, 16 bytes long.
 Data: < > &#212;&#182;           > 88 3E 05 D4 B6 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001B6D4053560, 16 bytes long.
 Data: <`> &#212;&#182;           > 60 3E 05 D4 B6 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001B6D404C4F0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x000001B6D4052C00, 16 bytes long.
 Data: <8> &#212;&#182;           > 38 3E 05 D4 B6 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001B6D40534C0, 16 bytes long.
 Data: < > &#212;&#182;           > 10 3E 05 D4 B6 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001B6D4053470, 16 bytes long.
 Data: <&#232;= &#212;&#182;           > E8 3D 05 D4 B6 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001B6D4052BB0, 16 bytes long.
 Data: <&#192;= &#212;&#182;           > C0 3D 05 D4 B6 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001B6D404D5F0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000001B6D4053420, 16 bytes long.
 Data: <8& &#212;&#182;           > 38 26 05 D4 B6 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001B6D404C430, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000001B6D4053330, 16 bytes long.
 Data: < & &#212;&#182;           > 10 26 05 D4 B6 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001B6D4052E30, 16 bytes long.
 Data: <&#232;% &#212;&#182;           > E8 25 05 D4 B6 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001B6D4053060, 16 bytes long.
 Data: <&#192;% &#212;&#182;           > C0 25 05 D4 B6 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001B6D4052A20, 16 bytes long.
 Data: < % &#212;&#182;           > 98 25 05 D4 B6 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001B6D4053240, 16 bytes long.
 Data: <p% &#212;&#182;           > 70 25 05 D4 B6 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001B6D4053290, 16 bytes long.
 Data: <H% &#212;&#182;           > 48 25 05 D4 B6 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001B6D404BDD0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000001B6D4053510, 16 bytes long.
 Data: < % &#212;&#182;           > 20 25 05 D4 B6 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001B6D4052520, 320 bytes long.
 Data: < 5 &#212;&#182;   &#208;  &#212;&#182;   > 10 35 05 D4 B6 01 00 00 D0 BD 04 D4 B6 01 00 00 
{277} normal block at 0x000001B6D40528E0, 16 bytes long.
 Data: <&#160;= &#212;&#182;           > A0 3D 05 D4 B6 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001B6D40531A0, 16 bytes long.
 Data: <x= &#212;&#182;           > 78 3D 05 D4 B6 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001B6D404B890, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x000001B6D4052B10, 16 bytes long.
 Data: <P= &#212;&#182;           > 50 3D 05 D4 B6 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001B6D404BCB0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x000001B6D40533D0, 16 bytes long.
 Data: < < &#212;&#182;           > 98 3C 05 D4 B6 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001B6D40527F0, 16 bytes long.
 Data: <p< &#212;&#182;           > 70 3C 05 D4 B6 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001B6D4052AC0, 16 bytes long.
 Data: <H< &#212;&#182;           > 48 3C 05 D4 B6 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001B6D4052840, 16 bytes long.
 Data: < < &#212;&#182;           > 20 3C 05 D4 B6 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001B6D40527A0, 16 bytes long.
 Data: <&#248;; &#212;&#182;           > F8 3B 05 D4 B6 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001B6D4052C50, 16 bytes long.
 Data: <&#208;; &#212;&#182;           > D0 3B 05 D4 B6 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001B6D4053100, 16 bytes long.
 Data: <&#160;&#212; &#212;&#182;           > A0 D4 04 D4 B6 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001B6D404D4A0, 40 bytes long.
 Data: < 1 &#212;&#182;   &#224;S&#181;&#213;&#182;   > 00 31 05 D4 B6 01 00 00 E0 53 B5 D5 B6 01 00 00 
{263} normal block at 0x000001B6D4052D90, 16 bytes long.
 Data: <&#176;; &#212;&#182;           > B0 3B 05 D4 B6 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001B6D4052890, 16 bytes long.
 Data: < ; &#212;&#182;           > 88 3B 05 D4 B6 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001B6D404BC50, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000001B6D4052A70, 16 bytes long.
 Data: <`; &#212;&#182;           > 60 3B 05 D4 B6 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001B6D4053B60, 992 bytes long.
 Data: <p* &#212;&#182;   P&#188; &#212;&#182;   > 70 2A 05 D4 B6 01 00 00 50 BC 04 D4 B6 01 00 00 
{95} normal block at 0x000001B6D404B8F0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000001B6D4047030, 16 bytes long.
 Data: <&#176;&#215; &#212;&#182;           > B0 D7 04 D4 B6 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001B6D404D7B0, 40 bytes long.
 Data: <0p &#212;&#182;   &#240;&#184; &#212;&#182;   > 30 70 04 D4 B6 01 00 00 F0 B8 04 D4 B6 01 00 00 
{72} normal block at 0x000001B6D4046C20, 16 bytes long.
 Data: < &#234;&#223; &#246;           > 80 EA DF 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001B6D40475D0, 16 bytes long.
 Data: <@&#233;&#223; &#246;           > 40 E9 DF 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001B6D4046A90, 16 bytes long.
 Data: <&#248;W&#220; &#246;           > F8 57 DC 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001B6D4046E00, 16 bytes long.
 Data: <&#216;W&#220; &#246;           > D8 57 DC 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001B6D40469F0, 16 bytes long.
 Data: <P &#220; &#246;           > 50 04 DC 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001B6D40477B0, 16 bytes long.
 Data: <0 &#220; &#246;           > 30 04 DC 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001B6D4047710, 16 bytes long.
 Data: <&#224; &#220; &#246;           > E0 02 DC 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001B6D4047760, 16 bytes long.
 Data: <  &#220; &#246;           > 10 04 DC 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001B6D4046CC0, 16 bytes long.
 Data: <p &#220; &#246;           > 70 04 DC 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001B6D4046BD0, 16 bytes long.
 Data: < &#192;&#218; &#246;           > 18 C0 DA 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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