Task 38696071

Name test_942-GPUGRID_TEST_ATM_40STEP_20261023-34-40-RND2842_1
Workunit 31636707
Created 31 Oct 2026, 18:48:19 UTC
Sent 31 Oct 2026, 18:48:23 UTC
Report deadline 5 Nov 2026, 18:48:23 UTC
Received 1 Nov 2026, 8:56:09 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 190034
Run time 29 min 19 sec
CPU time 28 min 18 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 24,398.38 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 726.00 MB
Peak swap size 6.89 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
09:27:01 (1940): wrapper (7.9.26016): starting
09:27:01 (1940): 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
09:27:02 (1940): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:27:02 (1940): 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 'E:\ProgramData\BOINC\slots\1\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 'E:\ProgramData\BOINC\slots\1\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
09:55:29 (1940): C:/Windows/system32/cmd.exe exited; CPU time 1698.312500
09:55:29 (1940): called boinc_finish(0)
0 bytes in 0 Free Blocks.
658 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: 29896279 bytes.
Dumping objects ->
{3835248} normal block at 0x000001B69537C420, 48 bytes long.
 Data: <PATH=E:\ProgramD> 50 41 54 48 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835237} normal block at 0x000001B6936343C0, 48 bytes long.
 Data: <HOME=E:\ProgramD> 48 4F 4D 45 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835226} normal block at 0x000001B693634970, 48 bytes long.
 Data: <TMP=E:\ProgramDa> 54 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835215} normal block at 0x000001B693634900, 48 bytes long.
 Data: <TEMP=E:\ProgramD> 54 45 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835204} normal block at 0x000001B693634A50, 48 bytes long.
 Data: <TMPDIR=E:\Progra> 54 4D 50 44 49 52 3D 45 3A 5C 50 72 6F 67 72 61 
{3835173} normal block at 0x000001B6953C9670, 64 bytes long.
 Data: <PATH=E:\ProgramD> 50 41 54 48 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835162} normal block at 0x000001B69362CD00, 201 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) : {3835159} normal block at 0x000001B69362F7B0, 8 bytes long.
 Data: <  &#181;&#147;&#182;   > 00 00 B5 93 B6 01 00 00 
{3834554} normal block at 0x000001B69362CBF0, 201 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x000001B69362F490, 8 bytes long.
 Data: <&#208;FB&#149;&#182;   > D0 46 42 95 B6 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001B693627940, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001B69361F920, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x000001B6936355C0, 16 bytes long.
 Data: <&#232;dc&#147;&#182;           > E8 64 63 93 B6 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001B693635890, 16 bytes long.
 Data: <&#192;dc&#147;&#182;           > C0 64 63 93 B6 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001B6936313A0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000001B693635DE0, 16 bytes long.
 Data: < dc&#147;&#182;           > 98 64 63 93 B6 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001B6936353E0, 16 bytes long.
 Data: <pdc&#147;&#182;           > 70 64 63 93 B6 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001B693635E80, 16 bytes long.
 Data: <Hdc&#147;&#182;           > 48 64 63 93 B6 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001B693636060, 16 bytes long.
 Data: < dc&#147;&#182;           > 20 64 63 93 B6 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001B693634430, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000001B693636010, 16 bytes long.
 Data: <&#200; b&#147;&#182;           > C8 0C 62 93 B6 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001B693630F80, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000001B693635D90, 16 bytes long.
 Data: <&#160; b&#147;&#182;           > A0 0C 62 93 B6 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001B693635570, 16 bytes long.
 Data: <x b&#147;&#182;           > 78 0C 62 93 B6 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001B693635ED0, 16 bytes long.
 Data: <P b&#147;&#182;           > 50 0C 62 93 B6 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001B693635F70, 16 bytes long.
 Data: <( b&#147;&#182;           > 28 0C 62 93 B6 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001B693635F20, 16 bytes long.
 Data: <  b&#147;&#182;           > 00 0C 62 93 B6 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001B693635D40, 16 bytes long.
 Data: <&#216; b&#147;&#182;           > D8 0B 62 93 B6 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001B693630DA0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x000001B693635480, 16 bytes long.
 Data: <&#176; b&#147;&#182;           > B0 0B 62 93 B6 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001B693620BB0, 320 bytes long.
 Data: < Tc&#147;&#182;   &#160; c&#147;&#182;   > 80 54 63 93 B6 01 00 00 A0 0D 63 93 B6 01 00 00 
{275} normal block at 0x000001B693636100, 16 bytes long.
 Data: < dc&#147;&#182;           > 00 64 63 93 B6 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001B693635CA0, 16 bytes long.
 Data: <&#216;cc&#147;&#182;           > D8 63 63 93 B6 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001B693630680, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000001B6936356B0, 16 bytes long.
 Data: <&#176;cc&#147;&#182;           > B0 63 63 93 B6 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001B693631340, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000001B6936352A0, 16 bytes long.
 Data: <&#248;bc&#147;&#182;           > F8 62 63 93 B6 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001B693635520, 16 bytes long.
 Data: <&#208;bc&#147;&#182;           > D0 62 63 93 B6 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001B693635B10, 16 bytes long.
 Data: <&#168;bc&#147;&#182;           > A8 62 63 93 B6 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001B693635C00, 16 bytes long.
 Data: < bc&#147;&#182;           > 80 62 63 93 B6 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001B693635C50, 16 bytes long.
 Data: <Xbc&#147;&#182;           > 58 62 63 93 B6 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001B6936357F0, 16 bytes long.
 Data: <0bc&#147;&#182;           > 30 62 63 93 B6 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001B693635390, 16 bytes long.
 Data: <`Fc&#147;&#182;           > 60 46 63 93 B6 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001B693634660, 40 bytes long.
 Data: < Sc&#147;&#182;   p&#150;<&#149;&#182;   > 90 53 63 93 B6 01 00 00 70 96 3C 95 B6 01 00 00 
{261} normal block at 0x000001B6936359D0, 16 bytes long.
 Data: < bc&#147;&#182;           > 10 62 63 93 B6 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001B693635340, 16 bytes long.
 Data: <&#232;ac&#147;&#182;           > E8 61 63 93 B6 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001B6936308C0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000001B693635AC0, 16 bytes long.
 Data: <&#192;ac&#147;&#182;           > C0 61 63 93 B6 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001B6936361C0, 992 bytes long.
 Data: <&#192;Zc&#147;&#182;   &#192; c&#147;&#182;   > C0 5A 63 93 B6 01 00 00 C0 08 63 93 B6 01 00 00 
{93} normal block at 0x000001B6936312E0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000001B693630390, 16 bytes long.
 Data: <&#160;&#232;a&#147;&#182;           > A0 E8 61 93 B6 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001B69361E8A0, 40 bytes long.
 Data: <  c&#147;&#182;   &#224; c&#147;&#182;   > 90 03 63 93 B6 01 00 00 E0 12 63 93 B6 01 00 00 
{70} normal block at 0x000001B69362F760, 16 bytes long.
 Data: < &#234;&#173;&#251;&#246;           > 80 EA AD FB F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001B69362F8F0, 16 bytes long.
 Data: <@&#233;&#173;&#251;&#246;           > 40 E9 AD FB F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001B693630250, 16 bytes long.
 Data: <&#248;W&#170;&#251;&#246;           > F8 57 AA FB F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001B69362F8A0, 16 bytes long.
 Data: <&#216;W&#170;&#251;&#246;           > D8 57 AA FB F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001B69362FC10, 16 bytes long.
 Data: <P &#170;&#251;&#246;           > 50 04 AA FB F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001B69362FEE0, 16 bytes long.
 Data: <0 &#170;&#251;&#246;           > 30 04 AA FB F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001B69362F670, 16 bytes long.
 Data: <&#224; &#170;&#251;&#246;           > E0 02 AA FB F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001B69362FDF0, 16 bytes long.
 Data: <  &#170;&#251;&#246;           > 10 04 AA FB F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001B69362FD50, 16 bytes long.
 Data: <p &#170;&#251;&#246;           > 70 04 AA FB F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001B69362FA80, 16 bytes long.
 Data: < &#192;&#168;&#251;&#246;           > 18 C0 A8 FB F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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