Task 38659323

Name test_1382-GPUGRID_TEST_ATM_2STEP_20261024-0-2-RND7855_0
Workunit 31602873
Created 24 Oct 2026, 13:22:52 UTC
Sent 24 Oct 2026, 15:13:29 UTC
Report deadline 29 Oct 2026, 15:13:29 UTC
Received 24 Oct 2026, 21:10:56 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 625378
Run time 1 hours 13 min 53 sec
CPU time 1 hours 6 min 18 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 14,564.90 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 742.87 MB
Peak swap size 12.91 GB
Peak disk usage 4.14 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
12:46:16 (20260): wrapper (7.9.26016): starting
12:46:16 (20260): 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
12:46:18 (20260): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:46:18 (20260): 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
13:56:45 (20260): C:/Windows/system32/cmd.exe exited; CPU time 3978.078125
13:56:45 (20260): called boinc_finish(0)
0 bytes in 0 Free Blocks.
496 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: 75783027 bytes.
Dumping objects ->
{3835871} normal block at 0x000001C560354C10, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835860} normal block at 0x000001C55E4F5570, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835849} normal block at 0x000001C55E4F5500, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835838} normal block at 0x000001C55E4F5490, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835827} normal block at 0x000001C55E4F53B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835796} normal block at 0x000001C5602C9690, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835785} normal block at 0x000001C55E51B490, 120 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) : {3835782} normal block at 0x000001C55E4EE6C0, 8 bytes long.
 Data: <  &#165;^&#197;   > 00 00 A5 5E C5 01 00 00 
{3834849} normal block at 0x000001C55E51B610, 120 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833971} normal block at 0x000001C55E4EDEA0, 8 bytes long.
 Data: <P&#235; `&#197;   > 50 EB 10 60 C5 01 00 00 
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x000001C55E4F2980, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x000001C55E4E74F0, 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 0x000001C55E4F6A60, 16 bytes long.
 Data: < vO^&#197;           > 88 76 4F 5E C5 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001C55E4F66A0, 16 bytes long.
 Data: <`vO^&#197;           > 60 76 4F 5E C5 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001C55E4F0B90, 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 0x000001C55E4F6650, 16 bytes long.
 Data: <8vO^&#197;           > 38 76 4F 5E C5 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001C55E4F6C40, 16 bytes long.
 Data: < vO^&#197;           > 10 76 4F 5E C5 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001C55E4F6600, 16 bytes long.
 Data: <&#232;uO^&#197;           > E8 75 4F 5E C5 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001C55E4F6EC0, 16 bytes long.
 Data: <&#192;uO^&#197;           > C0 75 4F 5E C5 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001C55E4F5810, 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 0x000001C55E4F6240, 16 bytes long.
 Data: < &#251;M^&#197;           > 18 FB 4D 5E C5 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001C55E4F0350, 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 0x000001C55E4F6B50, 16 bytes long.
 Data: <&#240;&#250;M^&#197;           > F0 FA 4D 5E C5 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001C55E4F6830, 16 bytes long.
 Data: <&#200;&#250;M^&#197;           > C8 FA 4D 5E C5 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001C55E4F6470, 16 bytes long.
 Data: <&#160;&#250;M^&#197;           > A0 FA 4D 5E C5 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001C55E4F65B0, 16 bytes long.
 Data: <x&#250;M^&#197;           > 78 FA 4D 5E C5 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001C55E4F6380, 16 bytes long.
 Data: <P&#250;M^&#197;           > 50 FA 4D 5E C5 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001C55E4F6420, 16 bytes long.
 Data: <(&#250;M^&#197;           > 28 FA 4D 5E C5 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001C55E4EFFF0, 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 0x000001C55E4F6CE0, 16 bytes long.
 Data: < &#250;M^&#197;           > 00 FA 4D 5E C5 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001C55E4DFA00, 320 bytes long.
 Data: <&#224;lO^&#197;   &#240;&#255;N^&#197;   > E0 6C 4F 5E C5 01 00 00 F0 FF 4E 5E C5 01 00 00 
{281} normal block at 0x000001C55E4F6E20, 16 bytes long.
 Data: <&#160;uO^&#197;           > A0 75 4F 5E C5 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001C55E4F6D80, 16 bytes long.
 Data: <xuO^&#197;           > 78 75 4F 5E C5 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001C55E4F0530, 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 0x000001C55E4F70F0, 16 bytes long.
 Data: <PuO^&#197;           > 50 75 4F 5E C5 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001C55E4F02F0, 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 0x000001C55E4F6A10, 16 bytes long.
 Data: < tO^&#197;           > 98 74 4F 5E C5 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001C55E4F63D0, 16 bytes long.
 Data: <ptO^&#197;           > 70 74 4F 5E C5 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001C55E4F6740, 16 bytes long.
 Data: <HtO^&#197;           > 48 74 4F 5E C5 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001C55E4F6F10, 16 bytes long.
 Data: < tO^&#197;           > 20 74 4F 5E C5 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001C55E4F62E0, 16 bytes long.
 Data: <&#248;sO^&#197;           > F8 73 4F 5E C5 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001C55E4F69C0, 16 bytes long.
 Data: <&#208;sO^&#197;           > D0 73 4F 5E C5 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001C55E4F7140, 16 bytes long.
 Data: <&#160;WO^&#197;           > A0 57 4F 5E C5 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001C55E4F57A0, 40 bytes long.
 Data: <@qO^&#197;    &#150;,`&#197;   > 40 71 4F 5E C5 01 00 00 90 96 2C 60 C5 01 00 00 
{267} normal block at 0x000001C55E4F6510, 16 bytes long.
 Data: <&#176;sO^&#197;           > B0 73 4F 5E C5 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001C55E4F6C90, 16 bytes long.
 Data: < sO^&#197;           > 88 73 4F 5E C5 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001C55E4F0770, 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 0x000001C55E4F6970, 16 bytes long.
 Data: <`sO^&#197;           > 60 73 4F 5E C5 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001C55E4F7360, 992 bytes long.
 Data: <piO^&#197;   p O^&#197;   > 70 69 4F 5E C5 01 00 00 70 07 4F 5E C5 01 00 00 
{99} normal block at 0x000001C55E4F0E30, 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 0x000001C55E4EDE50, 16 bytes long.
 Data: <0 N^&#197;           > 30 07 4E 5E C5 01 00 00 00 00 00 00 00 00 00 00 
{97} normal block at 0x000001C55E4E0730, 40 bytes long.
 Data: <P&#222;N^&#197;   0 O^&#197;   > 50 DE 4E 5E C5 01 00 00 30 0E 4F 5E C5 01 00 00 
{76} normal block at 0x000001C55E4EDAE0, 16 bytes long.
 Data: < &#234;&#135;>&#247;           > 80 EA 87 3E F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000001C55E4EE670, 16 bytes long.
 Data: <@&#233;&#135;>&#247;           > 40 E9 87 3E F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001C55E4EDA40, 16 bytes long.
 Data: <&#248;W&#132;>&#247;           > F8 57 84 3E F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001C55E4EDD10, 16 bytes long.
 Data: <&#216;W&#132;>&#247;           > D8 57 84 3E F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001C55E4EE490, 16 bytes long.
 Data: <P &#132;>&#247;           > 50 04 84 3E F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001C55E4EE8A0, 16 bytes long.
 Data: <0 &#132;>&#247;           > 30 04 84 3E F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001C55E4EDF40, 16 bytes long.
 Data: <&#224; &#132;>&#247;           > E0 02 84 3E F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001C55E4EE580, 16 bytes long.
 Data: <  &#132;>&#247;           > 10 04 84 3E F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001C55E4EE710, 16 bytes long.
 Data: <p &#132;>&#247;           > 70 04 84 3E F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001C55E4EDEF0, 16 bytes long.
 Data: < &#192;&#130;>&#247;           > 18 C0 82 3E F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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