Task 38675219

Name test_98-GPUGRID_TEST_ATM_40STEP_20261023-14-40-RND2255_0
Workunit 31617203
Created 26 Oct 2026, 7:38:57 UTC
Sent 26 Oct 2026, 7:39:02 UTC
Report deadline 31 Oct 2026, 7:39:02 UTC
Received 26 Oct 2026, 10:43:02 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 645421
Run time 2 hours 31 min 37 sec
CPU time 2 hours 28 min 51 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 1,390.04 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 671.18 MB
Peak swap size 5.19 GB
Peak disk usage 3.11 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
01:10:13 (23216): wrapper (7.9.26016): starting
01:10:13 (23216): 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
01:10:14 (23216): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:10:14 (23216): 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\12\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\12\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
03:40:31 (23216): C:/Windows/system32/cmd.exe exited; CPU time 8931.875000
03:40:31 (23216): 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: 151598407 bytes.
Dumping objects ->
{3835203} normal block at 0x000002A26552CFF0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835192} normal block at 0x000002A2638D4750, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835181} normal block at 0x000002A2638D46E0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835170} normal block at 0x000002A2638D48A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835159} normal block at 0x000002A2638D4670, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835128} normal block at 0x000002A2655797B0, 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) : {3835115} normal block at 0x000002A2638D01A0, 8 bytes long.
 Data: <  ie&#162;   > 00 00 69 65 A2 02 00 00 
{3833963} normal block at 0x000002A2638CF430, 8 bytes long.
 Data: < 6]e&#162;   > 80 36 5D 65 A2 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000002A2638D0D00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002A2638C6660, 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 0x000002A2638D5D30, 16 bytes long.
 Data: <(S c&#162;           > 28 53 8D 63 A2 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002A2638D5FB0, 16 bytes long.
 Data: < S c&#162;           > 00 53 8D 63 A2 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002A2638CECC0, 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 0x000002A2638D5E70, 16 bytes long.
 Data: <&#216;R c&#162;           > D8 52 8D 63 A2 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002A2638D5F10, 16 bytes long.
 Data: <&#176;R c&#162;           > B0 52 8D 63 A2 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002A2638D5DD0, 16 bytes long.
 Data: < R c&#162;           > 88 52 8D 63 A2 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002A2638D5E20, 16 bytes long.
 Data: <`R c&#162;           > 60 52 8D 63 A2 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002A2638D4A60, 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 0x000002A2638D6230, 16 bytes long.
 Data: <8&#142;&#140;c&#162;           > 38 8E 8C 63 A2 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002A2638CEDE0, 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 0x000002A2638D57E0, 16 bytes long.
 Data: < &#142;&#140;c&#162;           > 10 8E 8C 63 A2 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002A2638D5CE0, 16 bytes long.
 Data: <&#232; &#140;c&#162;           > E8 8D 8C 63 A2 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002A2638D5740, 16 bytes long.
 Data: <&#192; &#140;c&#162;           > C0 8D 8C 63 A2 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002A2638D58D0, 16 bytes long.
 Data: <  &#140;c&#162;           > 98 8D 8C 63 A2 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002A2638D5C40, 16 bytes long.
 Data: <p &#140;c&#162;           > 70 8D 8C 63 A2 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002A2638D5C90, 16 bytes long.
 Data: <H &#140;c&#162;           > 48 8D 8C 63 A2 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002A2638CF080, 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 0x000002A2638D5970, 16 bytes long.
 Data: <  &#140;c&#162;           > 20 8D 8C 63 A2 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002A2638C8D20, 320 bytes long.
 Data: <pY c&#162;    &#240;&#140;c&#162;   > 70 59 8D 63 A2 02 00 00 80 F0 8C 63 A2 02 00 00 
{277} normal block at 0x000002A2638D6320, 16 bytes long.
 Data: <@R c&#162;           > 40 52 8D 63 A2 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002A2638D5F60, 16 bytes long.
 Data: < R c&#162;           > 18 52 8D 63 A2 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002A2638CE5A0, 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 0x000002A2638D62D0, 16 bytes long.
 Data: <&#240;Q c&#162;           > F0 51 8D 63 A2 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002A2638CF320, 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 0x000002A2638D54C0, 16 bytes long.
 Data: <8Q c&#162;           > 38 51 8D 63 A2 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002A2638D56A0, 16 bytes long.
 Data: < Q c&#162;           > 10 51 8D 63 A2 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002A2638D5470, 16 bytes long.
 Data: <&#232;P c&#162;           > E8 50 8D 63 A2 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002A2638D5EC0, 16 bytes long.
 Data: <&#192;P c&#162;           > C0 50 8D 63 A2 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002A2638D6280, 16 bytes long.
 Data: < P c&#162;           > 98 50 8D 63 A2 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002A2638CFD90, 16 bytes long.
 Data: <pP c&#162;           > 70 50 8D 63 A2 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002A2638CF980, 16 bytes long.
 Data: <&#240;I c&#162;           > F0 49 8D 63 A2 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002A2638D49F0, 40 bytes long.
 Data: < &#249;&#140;c&#162;   &#176;&#151;We&#162;   > 80 F9 8C 63 A2 02 00 00 B0 97 57 65 A2 02 00 00 
{263} normal block at 0x000002A2638D0010, 16 bytes long.
 Data: <PP c&#162;           > 50 50 8D 63 A2 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002A2638CF930, 16 bytes long.
 Data: <(P c&#162;           > 28 50 8D 63 A2 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002A2638CEC60, 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 0x000002A2638CF520, 16 bytes long.
 Data: < P c&#162;           > 00 50 8D 63 A2 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002A2638D5000, 992 bytes long.
 Data: < &#245;&#140;c&#162;   `&#236;&#140;c&#162;   > 20 F5 8C 63 A2 02 00 00 60 EC 8C 63 A2 02 00 00 
{95} normal block at 0x000002A2638CE840, 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 0x000002A2638CFB10, 16 bytes long.
 Data: <&#176;&#210;&#139;c&#162;           > B0 D2 8B 63 A2 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000002A2638BD2B0, 40 bytes long.
 Data: < &#251;&#140;c&#162;   @&#232;&#140;c&#162;   > 10 FB 8C 63 A2 02 00 00 40 E8 8C 63 A2 02 00 00 
{72} normal block at 0x000002A2638D0150, 16 bytes long.
 Data: < &#234;&#145;&#188;&#246;           > 80 EA 91 BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002A2638CF7F0, 16 bytes long.
 Data: <@&#233;&#145;&#188;&#246;           > 40 E9 91 BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002A2638D0380, 16 bytes long.
 Data: <&#248;W&#142;&#188;&#246;           > F8 57 8E BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002A2638CFCF0, 16 bytes long.
 Data: <&#216;W&#142;&#188;&#246;           > D8 57 8E BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002A2638CFDE0, 16 bytes long.
 Data: <P &#142;&#188;&#246;           > 50 04 8E BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002A2638CF9D0, 16 bytes long.
 Data: <0 &#142;&#188;&#246;           > 30 04 8E BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002A2638CFE30, 16 bytes long.
 Data: <&#224; &#142;&#188;&#246;           > E0 02 8E BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002A2638D0100, 16 bytes long.
 Data: <  &#142;&#188;&#246;           > 10 04 8E BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002A2638D0330, 16 bytes long.
 Data: <p &#142;&#188;&#246;           > 70 04 8E BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002A2638CF6B0, 16 bytes long.
 Data: < &#192;&#140;&#188;&#246;           > 18 C0 8C BC F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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