Task 38665247

Name test_779-GPUGRID_TEST_ATM_40STEP_20261023-8-40-RND4924_0
Workunit 31608359
Created 25 Oct 2026, 0:54:47 UTC
Sent 25 Oct 2026, 0:56:12 UTC
Report deadline 30 Oct 2026, 0:56:12 UTC
Received 25 Oct 2026, 4:13:03 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 634205
Run time 1 hours 19 min 40 sec
CPU time 1 hours 17 min 22 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 7,990.82 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 770.83 MB
Peak swap size 12.94 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
13:54:42 (42596): wrapper (7.9.26016): starting
13:54:42 (42596): 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
13:54:44 (42596): Library/usr/bin/tar.exe exited; CPU time 0.031250
13:54:44 (42596): 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\3\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\3\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
15:12:22 (42596): C:/Windows/system32/cmd.exe exited; CPU time 4642.843750
15:12:22 (42596): 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: 97385109 bytes.
Dumping objects ->
{3835521} normal block at 0x000001DDD2538E00, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835510} normal block at 0x000001DDD25392D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835499} normal block at 0x000001DDD2539570, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835488} normal block at 0x000001DDD25391F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835477} normal block at 0x000001DDD2539180, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835446} normal block at 0x000001DDD43279E0, 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) : {3835433} normal block at 0x000001DDD25115D0, 8 bytes long.
 Data: <  &#158;&#210;&#221;   > 00 00 9E D2 DD 01 00 00 
{3833971} normal block at 0x000001DDD2511210, 8 bytes long.
 Data: < &#229;#&#212;&#221;   > 80 E5 23 D4 DD 01 00 00 
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x000001DDD2506380, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x000001DDD2507570, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{301} normal block at 0x000001DDD2515E20, 16 bytes long.
 Data: < fQ&#210;&#221;           > 18 66 51 D2 DD 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001DDD2515330, 16 bytes long.
 Data: <&#240;eQ&#210;&#221;           > F0 65 51 D2 DD 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001DDD2510680, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{298} normal block at 0x000001DDD2515CE0, 16 bytes long.
 Data: <&#200;eQ&#210;&#221;           > C8 65 51 D2 DD 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001DDD2516000, 16 bytes long.
 Data: <&#160;eQ&#210;&#221;           > A0 65 51 D2 DD 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001DDD2515740, 16 bytes long.
 Data: <xeQ&#210;&#221;           > 78 65 51 D2 DD 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001DDD2515D30, 16 bytes long.
 Data: <PeQ&#210;&#221;           > 50 65 51 D2 DD 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001DDD250E1E0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{293} normal block at 0x000001DDD2515C90, 16 bytes long.
 Data: <8 P&#210;&#221;           > 38 02 50 D2 DD 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001DDD250F900, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{291} normal block at 0x000001DDD2515BF0, 16 bytes long.
 Data: <  P&#210;&#221;           > 10 02 50 D2 DD 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001DDD2515DD0, 16 bytes long.
 Data: <&#232; P&#210;&#221;           > E8 01 50 D2 DD 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001DDD2515BA0, 16 bytes long.
 Data: <&#192; P&#210;&#221;           > C0 01 50 D2 DD 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001DDD2515B00, 16 bytes long.
 Data: <  P&#210;&#221;           > 98 01 50 D2 DD 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001DDD2515A10, 16 bytes long.
 Data: <p P&#210;&#221;           > 70 01 50 D2 DD 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001DDD2515470, 16 bytes long.
 Data: <H P&#210;&#221;           > 48 01 50 D2 DD 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001DDD2510440, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{283} normal block at 0x000001DDD2515650, 16 bytes long.
 Data: <  P&#210;&#221;           > 20 01 50 D2 DD 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001DDD2500120, 320 bytes long.
 Data: <PVQ&#210;&#221;   @ Q&#210;&#221;   > 50 56 51 D2 DD 01 00 00 40 04 51 D2 DD 01 00 00 
{281} normal block at 0x000001DDD2516050, 16 bytes long.
 Data: <0eQ&#210;&#221;           > 30 65 51 D2 DD 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001DDD2515790, 16 bytes long.
 Data: < eQ&#210;&#221;           > 08 65 51 D2 DD 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001DDD25100E0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{278} normal block at 0x000001DDD25159C0, 16 bytes long.
 Data: <&#224;dQ&#210;&#221;           > E0 64 51 D2 DD 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001DDD2510080, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{276} normal block at 0x000001DDD2515E70, 16 bytes long.
 Data: <(dQ&#210;&#221;           > 28 64 51 D2 DD 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001DDD2515AB0, 16 bytes long.
 Data: < dQ&#210;&#221;           > 00 64 51 D2 DD 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001DDD2515920, 16 bytes long.
 Data: <&#216;cQ&#210;&#221;           > D8 63 51 D2 DD 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001DDD2516280, 16 bytes long.
 Data: <&#176;cQ&#210;&#221;           > B0 63 51 D2 DD 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001DDD2515FB0, 16 bytes long.
 Data: < cQ&#210;&#221;           > 88 63 51 D2 DD 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001DDD2515A60, 16 bytes long.
 Data: <`cQ&#210;&#221;           > 60 63 51 D2 DD 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001DDD2515C40, 16 bytes long.
 Data: <&#176;&#230;P&#210;&#221;           > B0 E6 50 D2 DD 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001DDD250E6B0, 40 bytes long.
 Data: <@\Q&#210;&#221;   &#224;y2&#212;&#221;   > 40 5C 51 D2 DD 01 00 00 E0 79 32 D4 DD 01 00 00 
{267} normal block at 0x000001DDD2515B50, 16 bytes long.
 Data: <@cQ&#210;&#221;           > 40 63 51 D2 DD 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001DDD2515830, 16 bytes long.
 Data: < cQ&#210;&#221;           > 18 63 51 D2 DD 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001DDD2510020, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{264} normal block at 0x000001DDD25156F0, 16 bytes long.
 Data: <&#240;bQ&#210;&#221;           > F0 62 51 D2 DD 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001DDD25162F0, 992 bytes long.
 Data: <&#240;VQ&#210;&#221;     Q&#210;&#221;   > F0 56 51 D2 DD 01 00 00 20 00 51 D2 DD 01 00 00 
{99} normal block at 0x000001DDD250FFC0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{98} normal block at 0x000001DDD2510FE0, 16 bytes long.
 Data: <`&#229;P&#210;&#221;           > 60 E5 50 D2 DD 01 00 00 00 00 00 00 00 00 00 00 
{97} normal block at 0x000001DDD250E560, 40 bytes long.
 Data: <&#224; Q&#210;&#221;   &#192;&#255;P&#210;&#221;   > E0 0F 51 D2 DD 01 00 00 C0 FF 50 D2 DD 01 00 00 
{76} normal block at 0x000001DDD2510DB0, 16 bytes long.
 Data: < &#234;s&#183;&#247;           > 80 EA 73 B7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000001DDD2511300, 16 bytes long.
 Data: <@&#233;s&#183;&#247;           > 40 E9 73 B7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001DDD2510AE0, 16 bytes long.
 Data: <&#248;Wp&#183;&#247;           > F8 57 70 B7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001DDD2510F90, 16 bytes long.
 Data: <&#216;Wp&#183;&#247;           > D8 57 70 B7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001DDD25110D0, 16 bytes long.
 Data: <P p&#183;&#247;           > 50 04 70 B7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001DDD25108B0, 16 bytes long.
 Data: <0 p&#183;&#247;           > 30 04 70 B7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001DDD2511620, 16 bytes long.
 Data: <&#224; p&#183;&#247;           > E0 02 70 B7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001DDD2511710, 16 bytes long.
 Data: <  p&#183;&#247;           > 10 04 70 B7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001DDD25117B0, 16 bytes long.
 Data: <p p&#183;&#247;           > 70 04 70 B7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001DDD25116C0, 16 bytes long.
 Data: < &#192;n&#183;&#247;           > 18 C0 6E B7 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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