Task 38686943

Name test_3-GPUGRID_TEST_ATM_40STEP_20261023-29-40-RND3824_2
Workunit 31626705
Created 28 Oct 2026, 5:10:33 UTC
Sent 28 Oct 2026, 5:10:40 UTC
Report deadline 2 Nov 2026, 5:10:40 UTC
Received 28 Oct 2026, 7:45:56 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 628418
Run time 39 min 40 sec
CPU time 39 min 23 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 13,171.24 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 703.27 MB
Peak swap size 9.86 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
07:04:26 (14092): wrapper (7.9.26016): starting
07:04:26 (14092): 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
07:04:27 (14092): Library/usr/bin/tar.exe exited; CPU time 0.015625
07:04:27 (14092): 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 'D:\BOINC_DATA\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 'D:\BOINC_DATA\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
07:42:59 (14092): C:/Windows/system32/cmd.exe exited; CPU time 2363.140625
07:42:59 (14092): called boinc_finish(0)
0 bytes in 0 Free Blocks.
576 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: 37560239 bytes.
Dumping objects ->
{3835248} normal block at 0x000001C63B5DC050, 48 bytes long.
 Data: <PATH=D:\BOINC_DA> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835237} normal block at 0x000001C63B674C00, 32 bytes long.
 Data: <HOME=D:\BOINC_DA> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835226} normal block at 0x000001C63B6746C0, 32 bytes long.
 Data: <TMP=D:\BOINC_DAT> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5F 44 41 54 
{3835215} normal block at 0x000001C63B675800, 32 bytes long.
 Data: <TEMP=D:\BOINC_DA> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835204} normal block at 0x000001C63B674E40, 32 bytes long.
 Data: <TMPDIR=D:\BOINC_> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5F 
{3835173} normal block at 0x000001C63B5DBE20, 48 bytes long.
 Data: <PATH=D:\BOINC_DA> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835162} normal block at 0x000001C6399F9700, 200 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) : {3835159} normal block at 0x000001C6399F7280, 8 bytes long.
 Data: <  &#156;9&#198;   > 00 00 9C 39 C6 01 00 00 
{3834561} normal block at 0x000001C6399F9B40, 200 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x000001C6399F75F0, 8 bytes long.
 Data: <&#176;&#185;g;&#198;   > B0 B9 67 3B C6 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001C639A01CC0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001C6399FD150, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000001C639A02DA0, 16 bytes long.
 Data: <8@&#160;9&#198;           > 38 40 A0 39 C6 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001C639A03CA0, 16 bytes long.
 Data: < @&#160;9&#198;           > 10 40 A0 39 C6 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001C6399FC3D0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000001C639A03C50, 16 bytes long.
 Data: <&#232;?&#160;9&#198;           > E8 3F A0 39 C6 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001C639A03C00, 16 bytes long.
 Data: <&#192;?&#160;9&#198;           > C0 3F A0 39 C6 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001C639A03B10, 16 bytes long.
 Data: < ?&#160;9&#198;           > 98 3F A0 39 C6 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001C639A03A70, 16 bytes long.
 Data: <p?&#160;9&#198;           > 70 3F A0 39 C6 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001C6399FD810, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000001C639A03BB0, 16 bytes long.
 Data: <&#168;&#191;&#158;9&#198;           > A8 BF 9E 39 C6 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001C6399FBD70, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000001C639A034D0, 16 bytes long.
 Data: < &#191;&#158;9&#198;           > 80 BF 9E 39 C6 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001C639A039D0, 16 bytes long.
 Data: <X&#191;&#158;9&#198;           > 58 BF 9E 39 C6 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001C639A037A0, 16 bytes long.
 Data: <0&#191;&#158;9&#198;           > 30 BF 9E 39 C6 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001C639A02E90, 16 bytes long.
 Data: < &#191;&#158;9&#198;           > 08 BF 9E 39 C6 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001C639A03250, 16 bytes long.
 Data: <&#224;&#190;&#158;9&#198;           > E0 BE 9E 39 C6 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001C639A03750, 16 bytes long.
 Data: <&#184;&#190;&#158;9&#198;           > B8 BE 9E 39 C6 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001C6399FC310, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x000001C639A03B60, 16 bytes long.
 Data: < &#190;&#158;9&#198;           > 90 BE 9E 39 C6 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001C6399EBE90, 320 bytes long.
 Data: <`;&#160;9&#198;    &#195;&#159;9&#198;   > 60 3B A0 39 C6 01 00 00 10 C3 9F 39 C6 01 00 00 
{276} normal block at 0x000001C639A02DF0, 16 bytes long.
 Data: <P?&#160;9&#198;           > 50 3F A0 39 C6 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001C639A03A20, 16 bytes long.
 Data: <(?&#160;9&#198;           > 28 3F A0 39 C6 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001C6399FBD10, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000001C639A03980, 16 bytes long.
 Data: < ?&#160;9&#198;           > 00 3F A0 39 C6 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001C6399FC010, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000001C639A03200, 16 bytes long.
 Data: <H>&#160;9&#198;           > 48 3E A0 39 C6 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001C639A02EE0, 16 bytes long.
 Data: < >&#160;9&#198;           > 20 3E A0 39 C6 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001C639A03930, 16 bytes long.
 Data: <&#248;=&#160;9&#198;           > F8 3D A0 39 C6 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001C639A03840, 16 bytes long.
 Data: <&#208;=&#160;9&#198;           > D0 3D A0 39 C6 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001C639A037F0, 16 bytes long.
 Data: <&#168;=&#160;9&#198;           > A8 3D A0 39 C6 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001C639A03700, 16 bytes long.
 Data: < =&#160;9&#198;           > 80 3D A0 39 C6 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001C639A03660, 16 bytes long.
 Data: <@&#218;&#159;9&#198;           > 40 DA 9F 39 C6 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001C6399FDA40, 40 bytes long.
 Data: <`6&#160;9&#198;    &#190;];&#198;   > 60 36 A0 39 C6 01 00 00 20 BE 5D 3B C6 01 00 00 
{262} normal block at 0x000001C639A03110, 16 bytes long.
 Data: <`=&#160;9&#198;           > 60 3D A0 39 C6 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001C639A02F30, 16 bytes long.
 Data: <8=&#160;9&#198;           > 38 3D A0 39 C6 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001C6399FC730, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000001C639A03AC0, 16 bytes long.
 Data: < =&#160;9&#198;           > 10 3D A0 39 C6 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001C639A03D10, 992 bytes long.
 Data: <&#192;:&#160;9&#198;   0&#199;&#159;9&#198;   > C0 3A A0 39 C6 01 00 00 30 C7 9F 39 C6 01 00 00 
{94} normal block at 0x000001C6399FBCB0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000001C6399F6FB0, 16 bytes long.
 Data: <P&#221;&#159;9&#198;           > 50 DD 9F 39 C6 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001C6399FDD50, 40 bytes long.
 Data: <&#176;o&#159;9&#198;   &#176;&#188;&#159;9&#198;   > B0 6F 9F 39 C6 01 00 00 B0 BC 9F 39 C6 01 00 00 
{71} normal block at 0x000001C6399F74B0, 16 bytes long.
 Data: < &#234;#c&#247;           > 80 EA 23 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001C6399F6AB0, 16 bytes long.
 Data: <@&#233;#c&#247;           > 40 E9 23 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001C6399F7410, 16 bytes long.
 Data: <&#248;W c&#247;           > F8 57 20 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001C6399F7870, 16 bytes long.
 Data: <&#216;W c&#247;           > D8 57 20 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001C6399F6B00, 16 bytes long.
 Data: <P  c&#247;           > 50 04 20 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001C6399F6DD0, 16 bytes long.
 Data: <0  c&#247;           > 30 04 20 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001C6399F6A10, 16 bytes long.
 Data: <&#224;  c&#247;           > E0 02 20 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001C6399F69C0, 16 bytes long.
 Data: <   c&#247;           > 10 04 20 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001C6399F7230, 16 bytes long.
 Data: <p  c&#247;           > 70 04 20 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001C6399F7690, 16 bytes long.
 Data: < &#192; c&#247;           > 18 C0 1E 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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