Task 38699980

Name test_198-GPUGRID_TEST_ATM_40STEP_20261023-33-40-RND6154_0
Workunit 31640320
Created 6 Nov 2026, 11:48:45 UTC
Sent 6 Nov 2026, 11:48:50 UTC
Report deadline 11 Nov 2026, 11:48:50 UTC
Received 6 Nov 2026, 17:09:42 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 655011
Run time 1 hours 19 min 43 sec
CPU time 1 hours 12 min 50 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 7,990.82 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 649.13 MB
Peak swap size 2.32 GB
Peak disk usage 4.06 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
16:52:09 (10588): wrapper (7.9.26016): starting
16:52:09 (10588): 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
16:52:11 (10588): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:52:11 (10588): 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
18:08:46 (10588): C:/Windows/system32/cmd.exe exited; CPU time 4370.171875
18:08:46 (10588): 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: 52482129 bytes.
Dumping objects ->
{3835177} normal block at 0x0000022731C3CA60, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835166} normal block at 0x0000022731C3BE20, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835155} normal block at 0x00000227301333E0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835144} normal block at 0x0000022730133290, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835133} normal block at 0x0000022730133220, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835102} normal block at 0x0000022731C873C0, 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) : {3835089} normal block at 0x0000022730129030, 8 bytes long.
 Data: <   0'   > 00 00 0A 30 27 02 00 00 
{3833945} normal block at 0x00000227301294E0, 8 bytes long.
 Data: <&#224;1&#206;1'   > E0 31 CE 31 27 02 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x0000022730133B80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002273011F7D0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x0000022730134FD0, 16 bytes long.
 Data: <x\ 0'           > 78 5C 13 30 27 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000022730135250, 16 bytes long.
 Data: <P\ 0'           > 50 5C 13 30 27 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002273012F910, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x0000022730135340, 16 bytes long.
 Data: <(\ 0'           > 28 5C 13 30 27 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000022730134D50, 16 bytes long.
 Data: < \ 0'           > 00 5C 13 30 27 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000022730135660, 16 bytes long.
 Data: <&#216;[ 0'           > D8 5B 13 30 27 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000022730135200, 16 bytes long.
 Data: <&#176;[ 0'           > B0 5B 13 30 27 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000022730133760, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x0000022730134E40, 16 bytes long.
 Data: <hZ 0'           > 68 5A 11 30 27 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002273012F3D0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x0000022730134EE0, 16 bytes long.
 Data: <@Z 0'           > 40 5A 11 30 27 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000022730135570, 16 bytes long.
 Data: < Z 0'           > 18 5A 11 30 27 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000227301353E0, 16 bytes long.
 Data: <&#240;Y 0'           > F0 59 11 30 27 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000022730135110, 16 bytes long.
 Data: <&#200;Y 0'           > C8 59 11 30 27 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000022730135520, 16 bytes long.
 Data: <&#160;Y 0'           > A0 59 11 30 27 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000022730135480, 16 bytes long.
 Data: <xY 0'           > 78 59 11 30 27 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002273012FC70, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x0000022730135750, 16 bytes long.
 Data: <PY 0'           > 50 59 11 30 27 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000022730115950, 320 bytes long.
 Data: <PW 0'   p&#252; 0'   > 50 57 13 30 27 02 00 00 70 FC 12 30 27 02 00 00 
{268} normal block at 0x0000022730134AD0, 16 bytes long.
 Data: < [ 0'           > 90 5B 13 30 27 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000022730135160, 16 bytes long.
 Data: <h[ 0'           > 68 5B 13 30 27 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002273012F130, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x00000227301352A0, 16 bytes long.
 Data: <@[ 0'           > 40 5B 13 30 27 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002273012ED70, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x0000022730135430, 16 bytes long.
 Data: < Z 0'           > 88 5A 13 30 27 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000227301357A0, 16 bytes long.
 Data: <`Z 0'           > 60 5A 13 30 27 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000022730134F80, 16 bytes long.
 Data: <8Z 0'           > 38 5A 13 30 27 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000022730134E90, 16 bytes long.
 Data: < Z 0'           > 10 5A 13 30 27 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000227301352F0, 16 bytes long.
 Data: <&#232;Y 0'           > E8 59 13 30 27 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000022730135070, 16 bytes long.
 Data: <&#192;Y 0'           > C0 59 13 30 27 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000022730134B70, 16 bytes long.
 Data: <05 0'           > 30 35 13 30 27 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000022730133530, 40 bytes long.
 Data: <pK 0'   &#192;s&#200;1'   > 70 4B 13 30 27 02 00 00 C0 73 C8 31 27 02 00 00 
{254} normal block at 0x0000022730134D00, 16 bytes long.
 Data: <&#160;Y 0'           > A0 59 13 30 27 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x00000227301351B0, 16 bytes long.
 Data: <xY 0'           > 78 59 13 30 27 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000002273012F1F0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x0000022730134CB0, 16 bytes long.
 Data: <PY 0'           > 50 59 13 30 27 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x0000022730135950, 992 bytes long.
 Data: <&#176;L 0'   &#240;&#241; 0'   > B0 4C 13 30 27 02 00 00 F0 F1 12 30 27 02 00 00 
{86} normal block at 0x000002273012EFB0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x0000022730129300, 16 bytes long.
 Data: <&#192;4 0'           > C0 34 13 30 27 02 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x00000227301334C0, 40 bytes long.
 Data: < &#147; 0'   &#176;&#239; 0'   > 00 93 12 30 27 02 00 00 B0 EF 12 30 27 02 00 00 
{63} normal block at 0x0000022730129A80, 16 bytes long.
 Data: < &#234;&#214;.&#247;           > 80 EA D6 2E F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000227301292B0, 16 bytes long.
 Data: <@&#233;&#214;.&#247;           > 40 E9 D6 2E F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000022730129D50, 16 bytes long.
 Data: <&#248;W&#211;.&#247;           > F8 57 D3 2E F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000022730129990, 16 bytes long.
 Data: <&#216;W&#211;.&#247;           > D8 57 D3 2E F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000227301297B0, 16 bytes long.
 Data: <P &#211;.&#247;           > 50 04 D3 2E F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000022730129440, 16 bytes long.
 Data: <0 &#211;.&#247;           > 30 04 D3 2E F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000227301293A0, 16 bytes long.
 Data: <&#224; &#211;.&#247;           > E0 02 D3 2E F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000227301298A0, 16 bytes long.
 Data: <  &#211;.&#247;           > 10 04 D3 2E F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000022730129350, 16 bytes long.
 Data: <p &#211;.&#247;           > 70 04 D3 2E F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x0000022730129A30, 16 bytes long.
 Data: < &#192;&#209;.&#247;           > 18 C0 D1 2E F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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