Task 38689012

Name test_567-GPUGRID_TEST_ATM_40STEP_20261023-19-40-RND2937_0
Workunit 31630298
Created 28 Oct 2026, 17:39:47 UTC
Sent 28 Oct 2026, 17:39:50 UTC
Report deadline 2 Nov 2026, 17:39:50 UTC
Received 28 Oct 2026, 22:59:02 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 400693
Run time 1 hours 36 min 33 sec
CPU time 1 hours 28 min 28 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 633.88 MB
Peak swap size 3.70 GB
Peak disk usage 3.72 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
22:25:13 (4512): wrapper (7.9.26016): starting
22:25:13 (4512): 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
22:25:18 (4512): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:25:18 (4512): 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
23:58:05 (4512): C:/Windows/system32/cmd.exe exited; CPU time 5308.078125
23:58:05 (4512): 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: 61175071 bytes.
Dumping objects ->
{3835132} normal block at 0x0000017D75A40A30, 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 0x0000017D75A414B0, 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 0x0000017D75A40B10, 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 0x0000017D75A40F70, 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 0x0000017D75A41210, 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 0x0000017D75B36010, 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 0x0000017D73EFC7B0, 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 0x0000017D73EA6A10, 8 bytes long.
 Data: <  &#137;u}   > 00 00 89 75 7D 01 00 00 
{3834495} normal block at 0x0000017D73EFE5C0, 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 0x0000017D73EA74B0, 8 bytes long.
 Data: <P"&#185;u}   > 50 22 B9 75 7D 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000017D73EB1890, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000017D73EAD190, 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 0x0000017D73EB3640, 16 bytes long.
 Data: <&#200;>&#235;s}           > C8 3E EB 73 7D 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000017D73EB2D30, 16 bytes long.
 Data: <&#160;>&#235;s}           > A0 3E EB 73 7D 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000017D73EABB50, 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 0x0000017D73EB35A0, 16 bytes long.
 Data: <x>&#235;s}           > 78 3E EB 73 7D 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000017D73EB2B00, 16 bytes long.
 Data: <P>&#235;s}           > 50 3E EB 73 7D 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000017D73EB3550, 16 bytes long.
 Data: <(>&#235;s}           > 28 3E EB 73 7D 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000017D73EB2A60, 16 bytes long.
 Data: < >&#235;s}           > 00 3E EB 73 7D 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000017D73EAD860, 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 0x0000017D73EB3500, 16 bytes long.
 Data: <8&#191;&#233;s}           > 38 BF E9 73 7D 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000017D73EAC150, 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 0x0000017D73EB3460, 16 bytes long.
 Data: < &#191;&#233;s}           > 10 BF E9 73 7D 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000017D73EB2830, 16 bytes long.
 Data: <&#232;&#190;&#233;s}           > E8 BE E9 73 7D 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000017D73EB2C90, 16 bytes long.
 Data: <&#192;&#190;&#233;s}           > C0 BE E9 73 7D 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000017D73EB2A10, 16 bytes long.
 Data: < &#190;&#233;s}           > 98 BE E9 73 7D 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000017D73EB2E20, 16 bytes long.
 Data: <p&#190;&#233;s}           > 70 BE E9 73 7D 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000017D73EB2AB0, 16 bytes long.
 Data: <H&#190;&#233;s}           > 48 BE E9 73 7D 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000017D73EAB790, 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 0x0000017D73EB34B0, 16 bytes long.
 Data: < &#190;&#233;s}           > 20 BE E9 73 7D 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000017D73E9BE20, 320 bytes long.
 Data: <&#176;4&#235;s}    &#183;&#234;s}   > B0 34 EB 73 7D 01 00 00 90 B7 EA 73 7D 01 00 00 
{273} normal block at 0x0000017D73EB3730, 16 bytes long.
 Data: <&#224;=&#235;s}           > E0 3D EB 73 7D 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000017D73EB2970, 16 bytes long.
 Data: <&#184;=&#235;s}           > B8 3D EB 73 7D 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000017D73EABE50, 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 0x0000017D73EB30F0, 16 bytes long.
 Data: < =&#235;s}           > 90 3D EB 73 7D 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000017D73EABD90, 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 0x0000017D73EB3370, 16 bytes long.
 Data: <&#216;<&#235;s}           > D8 3C EB 73 7D 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000017D73EB3280, 16 bytes long.
 Data: <&#176;<&#235;s}           > B0 3C EB 73 7D 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000017D73EB2CE0, 16 bytes long.
 Data: < <&#235;s}           > 88 3C EB 73 7D 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000017D73EB29C0, 16 bytes long.
 Data: <`<&#235;s}           > 60 3C EB 73 7D 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000017D73EB3230, 16 bytes long.
 Data: <8<&#235;s}           > 38 3C EB 73 7D 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000017D73EB33C0, 16 bytes long.
 Data: < <&#235;s}           > 10 3C EB 73 7D 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000017D73EB2C40, 16 bytes long.
 Data: < &#215;&#234;s}           > 80 D7 EA 73 7D 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000017D73EAD780, 40 bytes long.
 Data: <@,&#235;s}    `&#179;u}   > 40 2C EB 73 7D 01 00 00 10 60 B3 75 7D 01 00 00 
{259} normal block at 0x0000017D73EB31E0, 16 bytes long.
 Data: <&#240;;&#235;s}           > F0 3B EB 73 7D 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000017D73EB3320, 16 bytes long.
 Data: <&#200;;&#235;s}           > C8 3B EB 73 7D 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000017D73EABEB0, 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 0x0000017D73EB3140, 16 bytes long.
 Data: <&#160;;&#235;s}           > A0 3B EB 73 7D 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000017D73EB3BA0, 992 bytes long.
 Data: <@1&#235;s}   &#176;&#190;&#234;s}   > 40 31 EB 73 7D 01 00 00 B0 BE EA 73 7D 01 00 00 
{91} normal block at 0x0000017D73EABC70, 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 0x0000017D73EA69C0, 16 bytes long.
 Data: <&#160;&#214;&#234;s}           > A0 D6 EA 73 7D 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x0000017D73EAD6A0, 40 bytes long.
 Data: <&#192;i&#234;s}   p&#188;&#234;s}   > C0 69 EA 73 7D 01 00 00 70 BC EA 73 7D 01 00 00 
{68} normal block at 0x0000017D73EA7820, 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 0x0000017D73EA6970, 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 0x0000017D73EA6BA0, 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 0x0000017D73EA7730, 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 0x0000017D73EA7780, 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 0x0000017D73EA6B00, 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 0x0000017D73EA6E70, 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 0x0000017D73EA71E0, 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 0x0000017D73EA68D0, 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 0x0000017D73EA6DD0, 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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