Task 38674137

Name test_191-GPUGRID_TEST_ATM_40STEP_20261023-14-40-RND4857_0
Workunit 31616183
Created 26 Oct 2026, 4:24:33 UTC
Sent 26 Oct 2026, 4:24:36 UTC
Report deadline 31 Oct 2026, 4:24:36 UTC
Received 26 Oct 2026, 5:37:43 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 645443
Run time 46 min 37 sec
CPU time 37 min 2 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 19,172.90 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 696.30 MB
Peak swap size 3.89 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
04:53:18 (34200): wrapper (7.9.26016): starting
04:53:18 (34200): 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
04:53:28 (34200): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:53:28 (34200): 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
05:37:13 (34200): C:/Windows/system32/cmd.exe exited; CPU time 2222.531250
05:37:13 (34200): 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: 71420289 bytes.
Dumping objects ->
{3835267} normal block at 0x000001B3D85A0480, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835256} normal block at 0x000001B3D859F8B0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835245} normal block at 0x000001B3D859F990, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835234} normal block at 0x000001B3D85A0560, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835223} normal block at 0x000001B3D859FD10, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835192} normal block at 0x000001B3DA384420, 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) : {3835179} normal block at 0x000001B3DA334C80, 8 bytes long.
 Data: <  &#166;&#216;&#179;   > 00 00 A6 D8 B3 01 00 00 
{3833969} normal block at 0x000001B3DA334DC0, 8 bytes long.
 Data: < &#248;<&#218;&#179;   > 00 F8 3C DA B3 01 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x000001B3D856D030, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001B3D8566C10, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{300} normal block at 0x000001B3D857AAB0, 16 bytes long.
 Data: <&#232;&#214;W&#216;&#179;           > E8 D6 57 D8 B3 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001B3D857AA60, 16 bytes long.
 Data: <&#192;&#214;W&#216;&#179;           > C0 D6 57 D8 B3 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001B3D8576F20, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{297} normal block at 0x000001B3D857AA10, 16 bytes long.
 Data: < &#214;W&#216;&#179;           > 98 D6 57 D8 B3 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001B3D857A830, 16 bytes long.
 Data: <p&#214;W&#216;&#179;           > 70 D6 57 D8 B3 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001B3D857A970, 16 bytes long.
 Data: <H&#214;W&#216;&#179;           > 48 D6 57 D8 B3 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001B3D857ABA0, 16 bytes long.
 Data: < &#214;W&#216;&#179;           > 20 D6 57 D8 B3 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001B3D85797E0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{292} normal block at 0x000001B3D857A560, 16 bytes long.
 Data: <8&#148;W&#216;&#179;           > 38 94 57 D8 B3 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001B3D8576380, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{290} normal block at 0x000001B3D857A9C0, 16 bytes long.
 Data: < &#148;W&#216;&#179;           > 10 94 57 D8 B3 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001B3D857AD80, 16 bytes long.
 Data: <&#232;&#147;W&#216;&#179;           > E8 93 57 D8 B3 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001B3D857A510, 16 bytes long.
 Data: <&#192;&#147;W&#216;&#179;           > C0 93 57 D8 B3 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001B3D857A010, 16 bytes long.
 Data: < &#147;W&#216;&#179;           > 98 93 57 D8 B3 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001B3D857A470, 16 bytes long.
 Data: <p&#147;W&#216;&#179;           > 70 93 57 D8 B3 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001B3D857A240, 16 bytes long.
 Data: <H&#147;W&#216;&#179;           > 48 93 57 D8 B3 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001B3D85766E0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{282} normal block at 0x000001B3D857A1A0, 16 bytes long.
 Data: < &#147;W&#216;&#179;           > 20 93 57 D8 B3 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001B3D8579320, 320 bytes long.
 Data: <&#160;&#161;W&#216;&#179;   &#224;fW&#216;&#179;   > A0 A1 57 D8 B3 01 00 00 E0 66 57 D8 B3 01 00 00 
{280} normal block at 0x000001B3D857A330, 16 bytes long.
 Data: < &#214;W&#216;&#179;           > 00 D6 57 D8 B3 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001B3D857A790, 16 bytes long.
 Data: <&#216;&#213;W&#216;&#179;           > D8 D5 57 D8 B3 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001B3D85768C0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{277} normal block at 0x000001B3D8579ED0, 16 bytes long.
 Data: <&#176;&#213;W&#216;&#179;           > B0 D5 57 D8 B3 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001B3D8576260, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{275} normal block at 0x000001B3D857A380, 16 bytes long.
 Data: <&#248;&#212;W&#216;&#179;           > F8 D4 57 D8 B3 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001B3D857A2E0, 16 bytes long.
 Data: <&#208;&#212;W&#216;&#179;           > D0 D4 57 D8 B3 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001B3D857A0B0, 16 bytes long.
 Data: <&#168;&#212;W&#216;&#179;           > A8 D4 57 D8 B3 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001B3D857A920, 16 bytes long.
 Data: < &#212;W&#216;&#179;           > 80 D4 57 D8 B3 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001B3D857A880, 16 bytes long.
 Data: <X&#212;W&#216;&#179;           > 58 D4 57 D8 B3 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001B3D857A060, 16 bytes long.
 Data: <0&#212;W&#216;&#179;           > 30 D4 57 D8 B3 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001B3D857AC90, 16 bytes long.
 Data: <`&#155;W&#216;&#179;           > 60 9B 57 D8 B3 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001B3D8579B60, 40 bytes long.
 Data: < &#172;W&#216;&#179;    D8&#218;&#179;   > 90 AC 57 D8 B3 01 00 00 20 44 38 DA B3 01 00 00 
{266} normal block at 0x000001B3D857AB00, 16 bytes long.
 Data: < &#212;W&#216;&#179;           > 10 D4 57 D8 B3 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001B3D8579F70, 16 bytes long.
 Data: <&#232;&#211;W&#216;&#179;           > E8 D3 57 D8 B3 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001B3D8576140, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{263} normal block at 0x000001B3D857A1F0, 16 bytes long.
 Data: <&#192;&#211;W&#216;&#179;           > C0 D3 57 D8 B3 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001B3D857D3C0, 992 bytes long.
 Data: <&#240;&#161;W&#216;&#179;   @aW&#216;&#179;   > F0 A1 57 D8 B3 01 00 00 40 61 57 D8 B3 01 00 00 
{98} normal block at 0x000001B3D8576560, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{97} normal block at 0x000001B3D857A650, 16 bytes long.
 Data: <  W&#216;&#179;           > 20 9D 57 D8 B3 01 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x000001B3D8579D20, 40 bytes long.
 Data: <P&#166;W&#216;&#179;   `eW&#216;&#179;   > 50 A6 57 D8 B3 01 00 00 60 65 57 D8 B3 01 00 00 
{75} normal block at 0x000001B3D857A740, 16 bytes long.
 Data: < &#234;6b&#246;           > 80 EA 36 62 F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001B3D856D960, 16 bytes long.
 Data: <@&#233;6b&#246;           > 40 E9 36 62 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001B3D856D910, 16 bytes long.
 Data: <&#248;W3b&#246;           > F8 57 33 62 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001B3D856D8C0, 16 bytes long.
 Data: <&#216;W3b&#246;           > D8 57 33 62 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001B3D856D870, 16 bytes long.
 Data: <P 3b&#246;           > 50 04 33 62 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001B3D856E6D0, 16 bytes long.
 Data: <0 3b&#246;           > 30 04 33 62 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001B3D856E680, 16 bytes long.
 Data: <&#224; 3b&#246;           > E0 02 33 62 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001B3D856DC80, 16 bytes long.
 Data: <  3b&#246;           > 10 04 33 62 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001B3D856E630, 16 bytes long.
 Data: <p 3b&#246;           > 70 04 33 62 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001B3D856E4A0, 16 bytes long.
 Data: < &#192;1b&#246;           > 18 C0 31 62 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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