Task 38661621

Name test_1451-GPUGRID_TEST_ATM_2STEP_20261024-0-2-RND4967_1
Workunit 31602982
Created 24 Oct 2026, 16:02:57 UTC
Sent 24 Oct 2026, 17:26:57 UTC
Report deadline 29 Oct 2026, 17:26:57 UTC
Received 24 Oct 2026, 20:58:27 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 549972
Run time 53 min 58 sec
CPU time 50 min 48 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 6,466.33 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 638.35 MB
Peak swap size 5.24 GB
Peak disk usage 3.97 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
10:41:02 (2856): wrapper (7.9.26016): starting
10:41:02 (2856): 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
10:41:05 (2856): Library/usr/bin/tar.exe exited; CPU time 0.015625
10:41:05 (2856): 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:\Test\BOINC\ProgramData\slots\5\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:\Test\BOINC\ProgramData\slots\5\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
11:32:12 (2856): C:/Windows/system32/cmd.exe exited; CPU time 3048.390625
11:32:12 (2856): called boinc_finish(0)
0 bytes in 0 Free Blocks.
592 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: 35783979 bytes.
Dumping objects ->
{3835225} normal block at 0x000001A81A91B920, 64 bytes long.
 Data: <PATH=C:\Test\BOI> 50 41 54 48 3D 43 3A 5C 54 65 73 74 5C 42 4F 49 
{3835214} normal block at 0x000001A818E2FA20, 48 bytes long.
 Data: <HOME=C:\Test\BOI> 48 4F 4D 45 3D 43 3A 5C 54 65 73 74 5C 42 4F 49 
{3835203} normal block at 0x000001A818E2FE10, 48 bytes long.
 Data: <TMP=C:\Test\BOIN> 54 4D 50 3D 43 3A 5C 54 65 73 74 5C 42 4F 49 4E 
{3835192} normal block at 0x000001A818E2FE80, 48 bytes long.
 Data: <TEMP=C:\Test\BOI> 54 45 4D 50 3D 43 3A 5C 54 65 73 74 5C 42 4F 49 
{3835181} normal block at 0x000001A818E2F9B0, 48 bytes long.
 Data: <TMPDIR=C:\Test\B> 54 4D 50 44 49 52 3D 43 3A 5C 54 65 73 74 5C 42 
{3835150} normal block at 0x000001A81A91B320, 64 bytes long.
 Data: <PATH=C:\Test\BOI> 50 41 54 48 3D 43 3A 5C 54 65 73 74 5C 42 4F 49 
{3835139} normal block at 0x000001A81AA062A0, 160 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) : {3835136} normal block at 0x000001A818E26AF0, 8 bytes long.
 Data: <  &#224; &#168;   > 00 00 E0 18 A8 01 00 00 
{3834541} normal block at 0x000001A81AA061C0, 160 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 0x000001A818E26690, 8 bytes long.
 Data: < l&#160; &#168;   > 00 6C A0 1A A8 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001A818E302A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001A818E1AC00, 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 0x000001A818E32000, 16 bytes long.
 Data: <&#216;9&#227; &#168;           > D8 39 E3 18 A8 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001A818E320A0, 16 bytes long.
 Data: <&#176;9&#227; &#168;           > B0 39 E3 18 A8 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001A818E2D460, 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 0x000001A818E31FB0, 16 bytes long.
 Data: < 9&#227; &#168;           > 88 39 E3 18 A8 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001A818E31790, 16 bytes long.
 Data: <`9&#227; &#168;           > 60 39 E3 18 A8 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001A818E312E0, 16 bytes long.
 Data: <89&#227; &#168;           > 38 39 E3 18 A8 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001A818E316F0, 16 bytes long.
 Data: < 9&#227; &#168;           > 10 39 E3 18 A8 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001A818E2FB70, 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 0x000001A818E31EC0, 16 bytes long.
 Data: < &#188;&#225; &#168;           > 98 BC E1 18 A8 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001A818E2CC20, 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 0x000001A818E32230, 16 bytes long.
 Data: <p&#188;&#225; &#168;           > 70 BC E1 18 A8 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001A818E31650, 16 bytes long.
 Data: <H&#188;&#225; &#168;           > 48 BC E1 18 A8 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001A818E31E70, 16 bytes long.
 Data: < &#188;&#225; &#168;           > 20 BC E1 18 A8 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001A818E31560, 16 bytes long.
 Data: <&#248;&#187;&#225; &#168;           > F8 BB E1 18 A8 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001A818E31C90, 16 bytes long.
 Data: <&#208;&#187;&#225; &#168;           > D0 BB E1 18 A8 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001A818E31C40, 16 bytes long.
 Data: <&#168;&#187;&#225; &#168;           > A8 BB E1 18 A8 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001A818E2CD40, 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 0x000001A818E31DD0, 16 bytes long.
 Data: < &#187;&#225; &#168;           > 80 BB E1 18 A8 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001A818E1BB80, 320 bytes long.
 Data: <&#208; &#227; &#168;   @&#205;&#226; &#168;   > D0 1D E3 18 A8 01 00 00 40 CD E2 18 A8 01 00 00 
{273} normal block at 0x000001A818E31BF0, 16 bytes long.
 Data: <&#240;8&#227; &#168;           > F0 38 E3 18 A8 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001A818E31CE0, 16 bytes long.
 Data: <&#200;8&#227; &#168;           > C8 38 E3 18 A8 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001A818E2CF80, 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 0x000001A818E31600, 16 bytes long.
 Data: <&#160;8&#227; &#168;           > A0 38 E3 18 A8 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001A818E2CAA0, 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 0x000001A818E32140, 16 bytes long.
 Data: <&#232;7&#227; &#168;           > E8 37 E3 18 A8 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001A818E315B0, 16 bytes long.
 Data: <&#192;7&#227; &#168;           > C0 37 E3 18 A8 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001A818E31B00, 16 bytes long.
 Data: < 7&#227; &#168;           > 98 37 E3 18 A8 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001A818E31470, 16 bytes long.
 Data: <p7&#227; &#168;           > 70 37 E3 18 A8 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001A818E316A0, 16 bytes long.
 Data: <H7&#227; &#168;           > 48 37 E3 18 A8 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001A818E31D30, 16 bytes long.
 Data: < 7&#227; &#168;           > 20 37 E3 18 A8 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001A818E31AB0, 16 bytes long.
 Data: < &#250;&#226; &#168;           > 90 FA E2 18 A8 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001A818E2FA90, 40 bytes long.
 Data: <&#176; &#227; &#168;    &#179;&#145; &#168;   > B0 1A E3 18 A8 01 00 00 20 B3 91 1A A8 01 00 00 
{259} normal block at 0x000001A818E320F0, 16 bytes long.
 Data: < 7&#227; &#168;           > 00 37 E3 18 A8 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001A818E31A60, 16 bytes long.
 Data: <&#216;6&#227; &#168;           > D8 36 E3 18 A8 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001A818E2D040, 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 0x000001A818E32190, 16 bytes long.
 Data: <&#176;6&#227; &#168;           > B0 36 E3 18 A8 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001A818E336B0, 992 bytes long.
 Data: < !&#227; &#168;   @&#208;&#226; &#168;   > 90 21 E3 18 A8 01 00 00 40 D0 E2 18 A8 01 00 00 
{91} normal block at 0x000001A818E2D6A0, 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 0x000001A818E271D0, 16 bytes long.
 Data: < &#251;&#226; &#168;           > 00 FB E2 18 A8 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001A818E2FB00, 40 bytes long.
 Data: <&#208;q&#226; &#168;   &#160;&#214;&#226; &#168;   > D0 71 E2 18 A8 01 00 00 A0 D6 E2 18 A8 01 00 00 
{68} normal block at 0x000001A818E26640, 16 bytes long.
 Data: < &#234;&#253;u&#247;           > 80 EA FD 75 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001A818E26E60, 16 bytes long.
 Data: <@&#233;&#253;u&#247;           > 40 E9 FD 75 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001A818E26820, 16 bytes long.
 Data: <&#248;W&#250;u&#247;           > F8 57 FA 75 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001A818E27090, 16 bytes long.
 Data: <&#216;W&#250;u&#247;           > D8 57 FA 75 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001A818E265F0, 16 bytes long.
 Data: <P &#250;u&#247;           > 50 04 FA 75 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001A818E265A0, 16 bytes long.
 Data: <0 &#250;u&#247;           > 30 04 FA 75 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001A818E26550, 16 bytes long.
 Data: <&#224; &#250;u&#247;           > E0 02 FA 75 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001A818E27450, 16 bytes long.
 Data: <  &#250;u&#247;           > 10 04 FA 75 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001A818E26EB0, 16 bytes long.
 Data: <p &#250;u&#247;           > 70 04 FA 75 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001A818E26A00, 16 bytes long.
 Data: < &#192;&#248;u&#247;           > 18 C0 F8 75 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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