Task 38651184

Name test_66-GPUGRID_TEST_ATM_40STEP_20261023-2-40-RND3354_0
Workunit 31595614
Created 24 Oct 2026, 1:05:56 UTC
Sent 24 Oct 2026, 1:20:45 UTC
Report deadline 29 Oct 2026, 1:20:45 UTC
Received 24 Oct 2026, 4:56:25 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 653984
Run time 1 hours 33 min 27 sec
CPU time 1 hours 28 min 2 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 3,792.40 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 880.58 MB
Peak swap size 5.23 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
08:22:13 (3276): wrapper (7.9.26016): starting
08:22:13 (3276): 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
08:22:15 (3276): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:22:15 (3276): 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:\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 'D:\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
09:53:48 (3276): C:/Windows/system32/cmd.exe exited; CPU time 5282.625000
09:53:48 (3276): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 69785257 bytes.
Dumping objects ->
{3835460} normal block at 0x000002B13E6EC540, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835449} normal block at 0x000002B13E6EC310, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835438} normal block at 0x000002B13CA64630, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835427} normal block at 0x000002B13CA64B00, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835416} normal block at 0x000002B13CA64860, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835385} normal block at 0x000002B13E73A7B0, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835374} normal block at 0x000002B13CAAF5A0, 141 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) : {3835371} normal block at 0x000002B13CA60060, 8 bytes long.
 Data: <  I>&#177;   > 00 00 49 3E B1 02 00 00 
{3834653} normal block at 0x000002B13CAB0100, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x000002B13CA5FA20, 8 bytes long.
 Data: <&#240;8y>&#177;   > F0 38 79 3E B1 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000002B13CA60D50, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002B13CA56040, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000002B13CA65CC0, 16 bytes long.
 Data: <&#200;V&#166;<&#177;           > C8 56 A6 3C B1 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002B13CA66120, 16 bytes long.
 Data: <&#160;V&#166;<&#177;           > A0 56 A6 3C B1 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002B13CA5EB10, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000002B13CA65900, 16 bytes long.
 Data: <xV&#166;<&#177;           > 78 56 A6 3C B1 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002B13CA65A40, 16 bytes long.
 Data: <PV&#166;<&#177;           > 50 56 A6 3C B1 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002B13CA659F0, 16 bytes long.
 Data: <(V&#166;<&#177;           > 28 56 A6 3C B1 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002B13CA65E50, 16 bytes long.
 Data: < V&#166;<&#177;           > 00 56 A6 3C B1 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002B13CA64940, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000002B13CA660D0, 16 bytes long.
 Data: <&#232; &#165;<&#177;           > E8 8F A5 3C B1 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002B13CA5EAB0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000002B13CA664E0, 16 bytes long.
 Data: <&#192; &#165;<&#177;           > C0 8F A5 3C B1 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002B13CA66620, 16 bytes long.
 Data: <  &#165;<&#177;           > 98 8F A5 3C B1 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002B13CA65860, 16 bytes long.
 Data: <p &#165;<&#177;           > 70 8F A5 3C B1 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002B13CA65B80, 16 bytes long.
 Data: <H &#165;<&#177;           > 48 8F A5 3C B1 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002B13CA65950, 16 bytes long.
 Data: <  &#165;<&#177;           > 20 8F A5 3C B1 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002B13CA65C70, 16 bytes long.
 Data: <&#248;&#142;&#165;<&#177;           > F8 8E A5 3C B1 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002B13CA5F410, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x000002B13CA66080, 16 bytes long.
 Data: <&#208;&#142;&#165;<&#177;           > D0 8E A5 3C B1 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002B13CA58ED0, 320 bytes long.
 Data: < `&#166;<&#177;    &#244;&#165;<&#177;   > 80 60 A6 3C B1 02 00 00 10 F4 A5 3C B1 02 00 00 
{274} normal block at 0x000002B13CA66030, 16 bytes long.
 Data: <&#224;U&#166;<&#177;           > E0 55 A6 3C B1 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002B13CA665D0, 16 bytes long.
 Data: <&#184;U&#166;<&#177;           > B8 55 A6 3C B1 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002B13CA5F230, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000002B13CA65C20, 16 bytes long.
 Data: < U&#166;<&#177;           > 90 55 A6 3C B1 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002B13CA5F2F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000002B13CA65FE0, 16 bytes long.
 Data: <&#216;T&#166;<&#177;           > D8 54 A6 3C B1 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002B13CA66490, 16 bytes long.
 Data: <&#176;T&#166;<&#177;           > B0 54 A6 3C B1 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002B13CA65A90, 16 bytes long.
 Data: < T&#166;<&#177;           > 88 54 A6 3C B1 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002B13CA659A0, 16 bytes long.
 Data: <`T&#166;<&#177;           > 60 54 A6 3C B1 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002B13CA65F90, 16 bytes long.
 Data: <8T&#166;<&#177;           > 38 54 A6 3C B1 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002B13CA603D0, 16 bytes long.
 Data: < T&#166;<&#177;           > 10 54 A6 3C B1 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002B13CA60290, 16 bytes long.
 Data: <&#192;L&#166;<&#177;           > C0 4C A6 3C B1 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002B13CA64CC0, 40 bytes long.
 Data: <  &#166;<&#177;   &#176;&#167;s>&#177;   > 90 02 A6 3C B1 02 00 00 B0 A7 73 3E B1 02 00 00 
{260} normal block at 0x000002B13CA600B0, 16 bytes long.
 Data: <&#240;S&#166;<&#177;           > F0 53 A6 3C B1 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002B13CA60100, 16 bytes long.
 Data: <&#200;S&#166;<&#177;           > C8 53 A6 3C B1 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002B13CA5E990, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000002B13CA5FCA0, 16 bytes long.
 Data: <&#160;S&#166;<&#177;           > A0 53 A6 3C B1 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002B13CA653A0, 992 bytes long.
 Data: <&#160;&#252;&#165;<&#177;    &#233;&#165;<&#177;   > A0 FC A5 3C B1 02 00 00 90 E9 A5 3C B1 02 00 00 
{92} normal block at 0x000002B13CA5EDB0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000002B13CA5FB60, 16 bytes long.
 Data: <&#224;&#238;&#164;<&#177;           > E0 EE A4 3C B1 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000002B13CA4EEE0, 40 bytes long.
 Data: <`&#251;&#165;<&#177;   &#176;&#237;&#165;<&#177;   > 60 FB A5 3C B1 02 00 00 B0 ED A5 3C B1 02 00 00 
{69} normal block at 0x000002B13CA601A0, 16 bytes long.
 Data: < &#234;&#233;i&#247;           > 80 EA E9 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002B13CA5FCF0, 16 bytes long.
 Data: <@&#233;&#233;i&#247;           > 40 E9 E9 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002B13CA60010, 16 bytes long.
 Data: <&#248;W&#230;i&#247;           > F8 57 E6 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002B13CA5FB10, 16 bytes long.
 Data: <&#216;W&#230;i&#247;           > D8 57 E6 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002B13CA5F890, 16 bytes long.
 Data: <P &#230;i&#247;           > 50 04 E6 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002B13CA60150, 16 bytes long.
 Data: <0 &#230;i&#247;           > 30 04 E6 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002B13CA5FD90, 16 bytes long.
 Data: <&#224; &#230;i&#247;           > E0 02 E6 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002B13CA5FF20, 16 bytes long.
 Data: <  &#230;i&#247;           > 10 04 E6 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002B13CA5FDE0, 16 bytes long.
 Data: <p &#230;i&#247;           > 70 04 E6 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002B13CA5F980, 16 bytes long.
 Data: < &#192;&#228;i&#247;           > 18 C0 E4 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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