Task 38671084

Name test_759-GPUGRID_TEST_ATM_40STEP_20261023-15-40-RND5443_0
Workunit 31613303
Created 25 Oct 2026, 19:29:27 UTC
Sent 25 Oct 2026, 19:29:30 UTC
Report deadline 30 Oct 2026, 19:29:30 UTC
Received 25 Oct 2026, 20:34:03 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 610797
Run time 15 min 5 sec
CPU time 13 min 19 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 56,774.19 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 766.19 MB
Peak swap size 13.05 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.15</core_client_version>
<![CDATA[
<stderr_txt>
21:19:10 (25648): wrapper (7.9.26016): starting
21:19:10 (25648): 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
21:19:11 (25648): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:19:11 (25648): 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:\DataBOINC\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:\DataBOINC\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
21:33:36 (25648): C:/Windows/system32/cmd.exe exited; CPU time 799.640625
21:33:36 (25648): called boinc_finish(0)
0 bytes in 0 Free Blocks.
380 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: 13391239 bytes.
Dumping objects ->
{3835610} normal block at 0x0000018E41A367E0, 48 bytes long.
 Data: <PATH=C:\DataBOIN> 50 41 54 48 3D 43 3A 5C 44 61 74 61 42 4F 49 4E 
{3835599} normal block at 0x0000018E43702600, 32 bytes long.
 Data: <HOME=C:\DataBOIN> 48 4F 4D 45 3D 43 3A 5C 44 61 74 61 42 4F 49 4E 
{3835588} normal block at 0x0000018E437033E0, 32 bytes long.
 Data: <TMP=C:\DataBOINC> 54 4D 50 3D 43 3A 5C 44 61 74 61 42 4F 49 4E 43 
{3835577} normal block at 0x0000018E437024E0, 32 bytes long.
 Data: <TEMP=C:\DataBOIN> 54 45 4D 50 3D 43 3A 5C 44 61 74 61 42 4F 49 4E 
{3835566} normal block at 0x0000018E43702000, 32 bytes long.
 Data: <TMPDIR=C:\DataBO> 54 4D 50 44 49 52 3D 43 3A 5C 44 61 74 61 42 4F 
{3835535} normal block at 0x0000018E41A36700, 48 bytes long.
 Data: <PATH=C:\DataBOIN> 50 41 54 48 3D 43 3A 5C 44 61 74 61 42 4F 49 4E 
{3835524} normal block at 0x0000018E436D04A0, 102 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) : {3835521} normal block at 0x0000018E41A2F5B0, 8 bytes long.
 Data: <  &#160;A&#142;   > 00 00 A0 41 8E 01 00 00 
{3834715} normal block at 0x0000018E436CFA50, 102 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 0x0000018E41A2E8E0, 8 bytes long.
 Data: < &#231;\C&#142;   > 90 E7 5C 43 8E 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000018E41A32710, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000018E41A1CCA0, 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 0x0000018E41A36EB0, 16 bytes long.
 Data: <H|&#163;A&#142;           > 48 7C A3 41 8E 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000018E41A374F0, 16 bytes long.
 Data: < |&#163;A&#142;           > 20 7C A3 41 8E 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000018E41A31050, 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 0x0000018E41A37360, 16 bytes long.
 Data: <&#248;{&#163;A&#142;           > F8 7B A3 41 8E 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000018E41A37860, 16 bytes long.
 Data: <&#208;{&#163;A&#142;           > D0 7B A3 41 8E 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000018E41A36DC0, 16 bytes long.
 Data: <&#168;{&#163;A&#142;           > A8 7B A3 41 8E 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000018E41A36C30, 16 bytes long.
 Data: < {&#163;A&#142;           > 80 7B A3 41 8E 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000018E41A36460, 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 0x0000018E41A37810, 16 bytes long.
 Data: < &#165;&#162;A&#142;           > 08 A5 A2 41 8E 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000018E41A30C90, 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 0x0000018E41A37720, 16 bytes long.
 Data: <&#224;&#164;&#162;A&#142;           > E0 A4 A2 41 8E 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000018E41A36D70, 16 bytes long.
 Data: <&#184;&#164;&#162;A&#142;           > B8 A4 A2 41 8E 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000018E41A36FF0, 16 bytes long.
 Data: < &#164;&#162;A&#142;           > 90 A4 A2 41 8E 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000018E41A376D0, 16 bytes long.
 Data: <h&#164;&#162;A&#142;           > 68 A4 A2 41 8E 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000018E41A36E60, 16 bytes long.
 Data: <@&#164;&#162;A&#142;           > 40 A4 A2 41 8E 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000018E41A371D0, 16 bytes long.
 Data: < &#164;&#162;A&#142;           > 18 A4 A2 41 8E 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000018E41A30450, 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 0x0000018E41A36D20, 16 bytes long.
 Data: <&#240;&#163;&#162;A&#142;           > F0 A3 A2 41 8E 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000018E41A2A3F0, 320 bytes long.
 Data: < m&#163;A&#142;   P &#163;A&#142;   > 20 6D A3 41 8E 01 00 00 50 04 A3 41 8E 01 00 00 
{276} normal block at 0x0000018E41A36B90, 16 bytes long.
 Data: <`{&#163;A&#142;           > 60 7B A3 41 8E 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000018E41A37220, 16 bytes long.
 Data: <8{&#163;A&#142;           > 38 7B A3 41 8E 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000018E41A309F0, 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 0x0000018E41A36BE0, 16 bytes long.
 Data: < {&#163;A&#142;           > 10 7B A3 41 8E 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000018E41A305D0, 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 0x0000018E41A36B40, 16 bytes long.
 Data: <Xz&#163;A&#142;           > 58 7A A3 41 8E 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000018E41A36AF0, 16 bytes long.
 Data: <0z&#163;A&#142;           > 30 7A A3 41 8E 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000018E41A37180, 16 bytes long.
 Data: < z&#163;A&#142;           > 08 7A A3 41 8E 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000018E41A36AA0, 16 bytes long.
 Data: <&#224;y&#163;A&#142;           > E0 79 A3 41 8E 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000018E41A377C0, 16 bytes long.
 Data: <&#184;y&#163;A&#142;           > B8 79 A3 41 8E 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000018E41A36FA0, 16 bytes long.
 Data: < y&#163;A&#142;           > 90 79 A3 41 8E 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000018E41A36A00, 16 bytes long.
 Data: < c&#163;A&#142;           > 80 63 A3 41 8E 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000018E41A36380, 40 bytes long.
 Data: < j&#163;A&#142;    g&#163;A&#142;   > 00 6A A3 41 8E 01 00 00 00 67 A3 41 8E 01 00 00 
{262} normal block at 0x0000018E41A374A0, 16 bytes long.
 Data: <py&#163;A&#142;           > 70 79 A3 41 8E 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000018E41A36F50, 16 bytes long.
 Data: <Hy&#163;A&#142;           > 48 79 A3 41 8E 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000018E41A30810, 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 0x0000018E41A37590, 16 bytes long.
 Data: < y&#163;A&#142;           > 20 79 A3 41 8E 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000018E41A37920, 992 bytes long.
 Data: < u&#163;A&#142;     &#163;A&#142;   > 90 75 A3 41 8E 01 00 00 10 08 A3 41 8E 01 00 00 
{94} normal block at 0x0000018E41A307B0, 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 0x0000018E41A2F380, 16 bytes long.
 Data: <&#224; &#162;A&#142;           > E0 20 A2 41 8E 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000018E41A220E0, 40 bytes long.
 Data: < &#243;&#162;A&#142;   &#176; &#163;A&#142;   > 80 F3 A2 41 8E 01 00 00 B0 07 A3 41 8E 01 00 00 
{71} normal block at 0x0000018E41A2E6B0, 16 bytes long.
 Data: < &#234;>7&#246;           > 80 EA 3E 37 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000018E41A2EE80, 16 bytes long.
 Data: <@&#233;>7&#246;           > 40 E9 3E 37 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000018E41A2EC50, 16 bytes long.
 Data: <&#248;W;7&#246;           > F8 57 3B 37 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000018E41A2EDE0, 16 bytes long.
 Data: <&#216;W;7&#246;           > D8 57 3B 37 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000018E41A2EE30, 16 bytes long.
 Data: <P ;7&#246;           > 50 04 3B 37 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000018E41A2F330, 16 bytes long.
 Data: <0 ;7&#246;           > 30 04 3B 37 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000018E41A2E750, 16 bytes long.
 Data: <&#224; ;7&#246;           > E0 02 3B 37 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000018E41A2EA70, 16 bytes long.
 Data: <  ;7&#246;           > 10 04 3B 37 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000018E41A2F2E0, 16 bytes long.
 Data: <p ;7&#246;           > 70 04 3B 37 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000018E41A2F290, 16 bytes long.
 Data: < &#192;97&#246;           > 18 C0 39 37 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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