Task 38688608

Name test_287-GPUGRID_TEST_ATM_40STEP_20261023-39-40-RND9350_1
Workunit 31629785
Created 28 Oct 2026, 15:05:01 UTC
Sent 28 Oct 2026, 15:05:07 UTC
Report deadline 2 Nov 2026, 15:05:07 UTC
Received 28 Oct 2026, 21:04:47 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652619
Run time 1 hours 36 min 38 sec
CPU time 1 hours 32 min 39 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 5,302.81 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 725.55 MB
Peak swap size 8.37 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
03:28:40 (18648): wrapper (7.9.26016): starting
03:28:40 (18648): 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
03:28:43 (18648): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:28:43 (18648): 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\3\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\3\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
05:04:01 (18648): C:/Windows/system32/cmd.exe exited; CPU time 5559.515625
05:04:01 (18648): 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: 85955125 bytes.
Dumping objects ->
{3835481} normal block at 0x000001BD9B473910, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835470} normal block at 0x000001BD996F48D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835459} normal block at 0x000001BD996F4860, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835448} normal block at 0x000001BD996F47F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835437} normal block at 0x000001BD996F4710, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835406} normal block at 0x000001BD9B39B250, 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) : {3835393} normal block at 0x000001BD996EF760, 8 bytes long.
 Data: <  l &#189;   > 00 00 6C 99 BD 01 00 00 
{3833953} normal block at 0x000001BD996EF6C0, 8 bytes long.
 Data: <p(G&#155;&#189;   > 70 28 47 9B BD 01 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001BD996F0720, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001BD996E56D0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x000001BD996F5C80, 16 bytes long.
 Data: <(Mo &#189;           > 28 4D 6F 99 BD 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001BD996F56E0, 16 bytes long.
 Data: < Mo &#189;           > 00 4D 6F 99 BD 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001BD996EE440, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x000001BD996F5690, 16 bytes long.
 Data: <&#216;Lo &#189;           > D8 4C 6F 99 BD 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001BD996F5D70, 16 bytes long.
 Data: <&#176;Lo &#189;           > B0 4C 6F 99 BD 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001BD996F54B0, 16 bytes long.
 Data: < Lo &#189;           > 88 4C 6F 99 BD 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001BD996F4EC0, 16 bytes long.
 Data: <`Lo &#189;           > 60 4C 6F 99 BD 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001BD996F4780, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x000001BD996F5500, 16 bytes long.
 Data: <&#168;&#240;m &#189;           > A8 F0 6D 99 BD 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001BD996EE5C0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x000001BD996F5BE0, 16 bytes long.
 Data: < &#240;m &#189;           > 80 F0 6D 99 BD 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001BD996F5CD0, 16 bytes long.
 Data: <X&#240;m &#189;           > 58 F0 6D 99 BD 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001BD996F58C0, 16 bytes long.
 Data: <0&#240;m &#189;           > 30 F0 6D 99 BD 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001BD996F50A0, 16 bytes long.
 Data: < &#240;m &#189;           > 08 F0 6D 99 BD 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001BD996F5640, 16 bytes long.
 Data: <&#224;&#239;m &#189;           > E0 EF 6D 99 BD 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001BD996F5320, 16 bytes long.
 Data: <&#184;&#239;m &#189;           > B8 EF 6D 99 BD 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001BD996EDD80, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x000001BD996F5B90, 16 bytes long.
 Data: < &#239;m &#189;           > 90 EF 6D 99 BD 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001BD996DEF90, 320 bytes long.
 Data: < [o &#189;    &#221;n &#189;   > 90 5B 6F 99 BD 01 00 00 80 DD 6E 99 BD 01 00 00 
{272} normal block at 0x000001BD996F5000, 16 bytes long.
 Data: <@Lo &#189;           > 40 4C 6F 99 BD 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001BD996F5870, 16 bytes long.
 Data: < Lo &#189;           > 18 4C 6F 99 BD 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001BD996EDC60, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x000001BD996F4F60, 16 bytes long.
 Data: <&#240;Ko &#189;           > F0 4B 6F 99 BD 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001BD996EDD20, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x000001BD996F53C0, 16 bytes long.
 Data: <8Ko &#189;           > 38 4B 6F 99 BD 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001BD996F5140, 16 bytes long.
 Data: < Ko &#189;           > 10 4B 6F 99 BD 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001BD996F5730, 16 bytes long.
 Data: <&#232;Jo &#189;           > E8 4A 6F 99 BD 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001BD996EED60, 16 bytes long.
 Data: <&#192;Jo &#189;           > C0 4A 6F 99 BD 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001BD996EECC0, 16 bytes long.
 Data: < Jo &#189;           > 98 4A 6F 99 BD 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001BD996EF710, 16 bytes long.
 Data: <pJo &#189;           > 70 4A 6F 99 BD 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001BD996EF1C0, 16 bytes long.
 Data: <@Io &#189;           > 40 49 6F 99 BD 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001BD996F4940, 40 bytes long.
 Data: <&#192;&#241;n &#189;   P&#178;9&#155;&#189;   > C0 F1 6E 99 BD 01 00 00 50 B2 39 9B BD 01 00 00 
{258} normal block at 0x000001BD996EF670, 16 bytes long.
 Data: <PJo &#189;           > 50 4A 6F 99 BD 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001BD996EF5D0, 16 bytes long.
 Data: <(Jo &#189;           > 28 4A 6F 99 BD 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001BD996EE560, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x000001BD996EF580, 16 bytes long.
 Data: < Jo &#189;           > 00 4A 6F 99 BD 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001BD996F4A00, 992 bytes long.
 Data: < &#245;n &#189;   `&#229;n &#189;   > 80 F5 6E 99 BD 01 00 00 60 E5 6E 99 BD 01 00 00 
{90} normal block at 0x000001BD996EDB40, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x000001BD996EF030, 16 bytes long.
 Data: < &#218;m &#189;           > 90 DA 6D 99 BD 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000001BD996DDA90, 40 bytes long.
 Data: <0&#240;n &#189;   @&#219;n &#189;   > 30 F0 6E 99 BD 01 00 00 40 DB 6E 99 BD 01 00 00 
{67} normal block at 0x000001BD996EEEA0, 16 bytes long.
 Data: < &#234;&#148;u&#246;           > 80 EA 94 75 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001BD996EF620, 16 bytes long.
 Data: <@&#233;&#148;u&#246;           > 40 E9 94 75 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001BD996EF8F0, 16 bytes long.
 Data: <&#248;W&#145;u&#246;           > F8 57 91 75 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001BD996EF2B0, 16 bytes long.
 Data: <&#216;W&#145;u&#246;           > D8 57 91 75 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001BD996EEF40, 16 bytes long.
 Data: <P &#145;u&#246;           > 50 04 91 75 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001BD996EEC20, 16 bytes long.
 Data: <0 &#145;u&#246;           > 30 04 91 75 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001BD996EF210, 16 bytes long.
 Data: <&#224; &#145;u&#246;           > E0 02 91 75 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001BD996EF4E0, 16 bytes long.
 Data: <  &#145;u&#246;           > 10 04 91 75 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001BD996EEE00, 16 bytes long.
 Data: <p &#145;u&#246;           > 70 04 91 75 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001BD996EF440, 16 bytes long.
 Data: < &#192; u&#246;           > 18 C0 8F 75 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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