Task 38669299

Name test_780-GPUGRID_TEST_ATM_100SAMPLES_20261025-0-1-RND6205_2
Workunit 31608850
Created 25 Oct 2026, 14:12:35 UTC
Sent 25 Oct 2026, 14:12:42 UTC
Report deadline 30 Oct 2026, 14:12:42 UTC
Received 25 Oct 2026, 18:15:26 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648092
Run time 3 hours 7 min 25 sec
CPU time 3 hours 7 min 25 sec
Validate state Valid
Credit 600,000.00
Device peak FLOPS 35,700.27 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 742.21 MB
Peak swap size 12.98 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
10:08:40 (14692): wrapper (7.9.26016): starting
10:08:40 (14692): 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
10:08:41 (14692): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:08:41 (14692): 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\0\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\0\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
13:10:40 (14692): C:/Windows/system32/cmd.exe exited; CPU time 11245.562500
13:10:40 (14692): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 134723377 bytes.
Dumping objects ->
{3835569} normal block at 0x0000028CCCC73970, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835558} normal block at 0x0000028CCCC74070, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835547} normal block at 0x0000028CCCC74000, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835536} normal block at 0x0000028CCCC73C10, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835525} normal block at 0x0000028CCCC73E40, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835494} normal block at 0x0000028CCEA3A930, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835483} normal block at 0x0000028CCCC5D990, 235 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) : {3835480} normal block at 0x0000028CCCC6EFF0, 8 bytes long.
 Data: <  "&#205;&#140;   > 00 00 22 CD 8C 02 00 00 
{3834703} normal block at 0x0000028CCCC5D700, 235 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 0x0000028CCCC6EF00, 8 bytes long.
 Data: <&#208;&#234;&#212;&#204;&#140;   > D0 EA D4 CC 8C 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000028CCCC70CA0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000028CCCC66930, 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 0x0000028CCCC75540, 16 bytes long.
 Data: <(]&#199;&#204;&#140;           > 28 5D C7 CC 8C 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000028CCCC74690, 16 bytes long.
 Data: < ]&#199;&#204;&#140;           > 00 5D C7 CC 8C 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000028CCCC70130, 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 0x0000028CCCC754F0, 16 bytes long.
 Data: <&#216;\&#199;&#204;&#140;           > D8 5C C7 CC 8C 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000028CCCC749B0, 16 bytes long.
 Data: <&#176;\&#199;&#204;&#140;           > B0 5C C7 CC 8C 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000028CCCC74DC0, 16 bytes long.
 Data: < \&#199;&#204;&#140;           > 88 5C C7 CC 8C 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000028CCCC754A0, 16 bytes long.
 Data: <`\&#199;&#204;&#140;           > 60 5C C7 CC 8C 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000028CCCC5EDC0, 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 0x0000028CCCC751D0, 16 bytes long.
 Data: <X&#237;&#197;&#204;&#140;           > 58 ED C5 CC 8C 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000028CCCC6FDD0, 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 0x0000028CCCC74960, 16 bytes long.
 Data: <0&#237;&#197;&#204;&#140;           > 30 ED C5 CC 8C 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000028CCCC74640, 16 bytes long.
 Data: < &#237;&#197;&#204;&#140;           > 08 ED C5 CC 8C 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000028CCCC74AA0, 16 bytes long.
 Data: <&#224;&#236;&#197;&#204;&#140;           > E0 EC C5 CC 8C 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000028CCCC75270, 16 bytes long.
 Data: <&#184;&#236;&#197;&#204;&#140;           > B8 EC C5 CC 8C 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000028CCCC748C0, 16 bytes long.
 Data: < &#236;&#197;&#204;&#140;           > 90 EC C5 CC 8C 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000028CCCC74780, 16 bytes long.
 Data: <h&#236;&#197;&#204;&#140;           > 68 EC C5 CC 8C 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000028CCCC6FF50, 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 0x0000028CCCC75360, 16 bytes long.
 Data: <@&#236;&#197;&#204;&#140;           > 40 EC C5 CC 8C 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000028CCCC5EC40, 320 bytes long.
 Data: <`S&#199;&#204;&#140;   P&#255;&#198;&#204;&#140;   > 60 53 C7 CC 8C 02 00 00 50 FF C6 CC 8C 02 00 00 
{273} normal block at 0x0000028CCCC74A50, 16 bytes long.
 Data: <@\&#199;&#204;&#140;           > 40 5C C7 CC 8C 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000028CCCC75310, 16 bytes long.
 Data: < \&#199;&#204;&#140;           > 18 5C C7 CC 8C 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000028CCCC6FE90, 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 0x0000028CCCC74F50, 16 bytes long.
 Data: <&#240;[&#199;&#204;&#140;           > F0 5B C7 CC 8C 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000028CCCC6FE30, 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 0x0000028CCCC74FA0, 16 bytes long.
 Data: <8[&#199;&#204;&#140;           > 38 5B C7 CC 8C 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000028CCCC75040, 16 bytes long.
 Data: < [&#199;&#204;&#140;           > 10 5B C7 CC 8C 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000028CCCC74E10, 16 bytes long.
 Data: <&#232;Z&#199;&#204;&#140;           > E8 5A C7 CC 8C 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000028CCCC75400, 16 bytes long.
 Data: <&#192;Z&#199;&#204;&#140;           > C0 5A C7 CC 8C 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000028CCCC74910, 16 bytes long.
 Data: < Z&#199;&#204;&#140;           > 98 5A C7 CC 8C 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000028CCCC753B0, 16 bytes long.
 Data: <pZ&#199;&#204;&#140;           > 70 5A C7 CC 8C 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000028CCCC74C80, 16 bytes long.
 Data: < &#227;&#197;&#204;&#140;           > 00 E3 C5 CC 8C 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000028CCCC5E300, 40 bytes long.
 Data: < L&#199;&#204;&#140;   0&#169;&#163;&#206;&#140;   > 80 4C C7 CC 8C 02 00 00 30 A9 A3 CE 8C 02 00 00 
{259} normal block at 0x0000028CCCC74EB0, 16 bytes long.
 Data: <PZ&#199;&#204;&#140;           > 50 5A C7 CC 8C 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000028CCCC75450, 16 bytes long.
 Data: <(Z&#199;&#204;&#140;           > 28 5A C7 CC 8C 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000028CCCC6FB30, 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 0x0000028CCCC75180, 16 bytes long.
 Data: < Z&#199;&#204;&#140;           > 00 5A C7 CC 8C 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000028CCCC75A00, 992 bytes long.
 Data: < Q&#199;&#204;&#140;   0&#251;&#198;&#204;&#140;   > 80 51 C7 CC 8C 02 00 00 30 FB C6 CC 8C 02 00 00 
{91} normal block at 0x0000028CCCC6FCB0, 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 0x0000028CCCC6E5F0, 16 bytes long.
 Data: <p&#197;&#197;&#204;&#140;           > 70 C5 C5 CC 8C 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x0000028CCCC5C570, 40 bytes long.
 Data: <&#240;&#229;&#198;&#204;&#140;   &#176;&#252;&#198;&#204;&#140;   > F0 E5 C6 CC 8C 02 00 00 B0 FC C6 CC 8C 02 00 00 
{68} normal block at 0x0000028CCCC6EFA0, 16 bytes long.
 Data: < &#234;&#174;&#188;&#246;           > 80 EA AE BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000028CCCC6E640, 16 bytes long.
 Data: <@&#233;&#174;&#188;&#246;           > 40 E9 AE BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000028CCCC6EAA0, 16 bytes long.
 Data: <&#248;W&#171;&#188;&#246;           > F8 57 AB BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000028CCCC6E460, 16 bytes long.
 Data: <&#216;W&#171;&#188;&#246;           > D8 57 AB BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000028CCCC6E5A0, 16 bytes long.
 Data: <P &#171;&#188;&#246;           > 50 04 AB BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000028CCCC6E280, 16 bytes long.
 Data: <0 &#171;&#188;&#246;           > 30 04 AB BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000028CCCC6E960, 16 bytes long.
 Data: <&#224; &#171;&#188;&#246;           > E0 02 AB BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000028CCCC6EE10, 16 bytes long.
 Data: <  &#171;&#188;&#246;           > 10 04 AB BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000028CCCC6F180, 16 bytes long.
 Data: <p &#171;&#188;&#246;           > 70 04 AB BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000028CCCC6EA00, 16 bytes long.
 Data: < &#192;&#169;&#188;&#246;           > 18 C0 A9 BC F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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