Task 38691115

Name test_444-GPUGRID_TEST_ATM_2STEP_20261024-0-2-RND5733_1
Workunit 31600663
Created 29 Oct 2026, 11:21:33 UTC
Sent 29 Oct 2026, 11:21:39 UTC
Report deadline 3 Nov 2026, 11:21:39 UTC
Received 29 Oct 2026, 17:22:16 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 400693
Run time 1 hours 34 min 1 sec
CPU time 1 hours 26 min 41 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 4,172.19 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 659.16 MB
Peak swap size 3.69 GB
Peak disk usage 4.15 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
16:50:46 (4380): wrapper (7.9.26016): starting
16:50:46 (4380): 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
16:50:50 (4380): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:50:50 (4380): 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\14\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\14\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
18:21:22 (4380): C:/Windows/system32/cmd.exe exited; CPU time 5201.453125
18:21:22 (4380): called boinc_finish(0)
0 bytes in 0 Free Blocks.
546 bytes in 8 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: 59910825 bytes.
Dumping objects ->
{3835132} normal block at 0x000001B7DD480D40, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835121} normal block at 0x000001B7DD481830, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835110} normal block at 0x000001B7DD481210, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835099} normal block at 0x000001B7DD4818A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835088} normal block at 0x000001B7DD481050, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835057} normal block at 0x000001B7DD576710, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835046} normal block at 0x000001B7DBACCF30, 145 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
..\api\boinc_api.cpp(309) : {3835043} normal block at 0x000001B7DBA770D0, 8 bytes long.
 Data: <  &#165;&#219;&#183;   > 00 00 A5 DB B7 01 00 00 
{3834495} normal block at 0x000001B7DBACDB60, 145 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x000001B7DBA76E00, 8 bytes long.
 Data: <&#176;#]&#221;&#183;   > B0 23 5D DD B7 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001B7DBA818C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001B7DBA660D0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x000001B7DBA82E00, 16 bytes long.
 Data: <&#248;>&#168;&#219;&#183;           > F8 3E A8 DB B7 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001B7DBA83580, 16 bytes long.
 Data: <&#208;>&#168;&#219;&#183;           > D0 3E A8 DB B7 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001B7DBA7BE80, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x000001B7DBA82950, 16 bytes long.
 Data: <&#168;>&#168;&#219;&#183;           > A8 3E A8 DB B7 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001B7DBA82D60, 16 bytes long.
 Data: < >&#168;&#219;&#183;           > 80 3E A8 DB B7 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001B7DBA82900, 16 bytes long.
 Data: <X>&#168;&#219;&#183;           > 58 3E A8 DB B7 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001B7DBA82EA0, 16 bytes long.
 Data: <0>&#168;&#219;&#183;           > 30 3E A8 DB B7 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001B7DBA7D6D0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x000001B7DBA834E0, 16 bytes long.
 Data: <h`&#166;&#219;&#183;           > 68 60 A6 DB B7 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001B7DBA7B9A0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x000001B7DBA833A0, 16 bytes long.
 Data: <@`&#166;&#219;&#183;           > 40 60 A6 DB B7 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001B7DBA82A40, 16 bytes long.
 Data: < `&#166;&#219;&#183;           > 18 60 A6 DB B7 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001B7DBA829A0, 16 bytes long.
 Data: <&#240;_&#166;&#219;&#183;           > F0 5F A6 DB B7 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001B7DBA836C0, 16 bytes long.
 Data: <&#200;_&#166;&#219;&#183;           > C8 5F A6 DB B7 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001B7DBA829F0, 16 bytes long.
 Data: <&#160;_&#166;&#219;&#183;           > A0 5F A6 DB B7 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001B7DBA83030, 16 bytes long.
 Data: <x_&#166;&#219;&#183;           > 78 5F A6 DB B7 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001B7DBA7C3C0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x000001B7DBA83120, 16 bytes long.
 Data: <P_&#166;&#219;&#183;           > 50 5F A6 DB B7 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001B7DBA65F50, 320 bytes long.
 Data: < 1&#168;&#219;&#183;   &#192;&#195;&#167;&#219;&#183;   > 20 31 A8 DB B7 01 00 00 C0 C3 A7 DB B7 01 00 00 
{273} normal block at 0x000001B7DBA82B80, 16 bytes long.
 Data: < >&#168;&#219;&#183;           > 10 3E A8 DB B7 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001B7DBA82C70, 16 bytes long.
 Data: <&#232;=&#168;&#219;&#183;           > E8 3D A8 DB B7 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001B7DBA7BE20, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x000001B7DBA83670, 16 bytes long.
 Data: <&#192;=&#168;&#219;&#183;           > C0 3D A8 DB B7 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001B7DBA7BDC0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x000001B7DBA82CC0, 16 bytes long.
 Data: < =&#168;&#219;&#183;           > 08 3D A8 DB B7 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001B7DBA82AE0, 16 bytes long.
 Data: <&#224;<&#168;&#219;&#183;           > E0 3C A8 DB B7 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001B7DBA82860, 16 bytes long.
 Data: <&#184;<&#168;&#219;&#183;           > B8 3C A8 DB B7 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001B7DBA83440, 16 bytes long.
 Data: < <&#168;&#219;&#183;           > 90 3C A8 DB B7 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001B7DBA82F40, 16 bytes long.
 Data: <h<&#168;&#219;&#183;           > 68 3C A8 DB B7 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001B7DBA83760, 16 bytes long.
 Data: <@<&#168;&#219;&#183;           > 40 3C A8 DB B7 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001B7DBA82C20, 16 bytes long.
 Data: <`&#214;&#167;&#219;&#183;           > 60 D6 A7 DB B7 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001B7DBA7D660, 40 bytes long.
 Data: < ,&#168;&#219;&#183;    gW&#221;&#183;   > 20 2C A8 DB B7 01 00 00 10 67 57 DD B7 01 00 00 
{259} normal block at 0x000001B7DBA82DB0, 16 bytes long.
 Data: < <&#168;&#219;&#183;           > 20 3C A8 DB B7 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001B7DBA831C0, 16 bytes long.
 Data: <&#248;;&#168;&#219;&#183;           > F8 3B A8 DB B7 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001B7DBA7BD60, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x000001B7DBA82D10, 16 bytes long.
 Data: <&#208;;&#168;&#219;&#183;           > D0 3B A8 DB B7 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001B7DBA83BD0, 992 bytes long.
 Data: < -&#168;&#219;&#183;   `&#189;&#167;&#219;&#183;   > 10 2D A8 DB B7 01 00 00 60 BD A7 DB B7 01 00 00 
{91} normal block at 0x000001B7DBA7BD00, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x000001B7DBA76C20, 16 bytes long.
 Data: <&#240;&#213;&#167;&#219;&#183;           > F0 D5 A7 DB B7 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001B7DBA7D5F0, 40 bytes long.
 Data: < l&#167;&#219;&#183;    &#189;&#167;&#219;&#183;   > 20 6C A7 DB B7 01 00 00 00 BD A7 DB B7 01 00 00 
{68} normal block at 0x000001B7DBA77440, 16 bytes long.
 Data: < &#234;&#166;&#178;&#247;           > 80 EA A6 B2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001B7DBA77850, 16 bytes long.
 Data: <@&#233;&#166;&#178;&#247;           > 40 E9 A6 B2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001B7DBA77210, 16 bytes long.
 Data: <&#248;W&#163;&#178;&#247;           > F8 57 A3 B2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001B7DBA77710, 16 bytes long.
 Data: <&#216;W&#163;&#178;&#247;           > D8 57 A3 B2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001B7DBA777B0, 16 bytes long.
 Data: <P &#163;&#178;&#247;           > 50 04 A3 B2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001B7DBA76AE0, 16 bytes long.
 Data: <0 &#163;&#178;&#247;           > 30 04 A3 B2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001B7DBA773A0, 16 bytes long.
 Data: <&#224; &#163;&#178;&#247;           > E0 02 A3 B2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001B7DBA776C0, 16 bytes long.
 Data: <  &#163;&#178;&#247;           > 10 04 A3 B2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001B7DBA76DB0, 16 bytes long.
 Data: <p &#163;&#178;&#247;           > 70 04 A3 B2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001B7DBA76BD0, 16 bytes long.
 Data: < &#192;&#161;&#178;&#247;           > 18 C0 A1 B2 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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