Task 38687616

Name test_506-GPUGRID_TEST_ATM_40STEP_20261023-32-40-RND4928_0
Workunit 31629000
Created 28 Oct 2026, 8:46:15 UTC
Sent 28 Oct 2026, 8:46:19 UTC
Report deadline 2 Nov 2026, 8:46:19 UTC
Received 28 Oct 2026, 19:27:27 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 641248
Run time 1 hours 46 min 43 sec
CPU time 1 hours 45 min 8 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 6,740.51 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 746.61 MB
Peak swap size 11.40 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
18:41:35 (22364): wrapper (7.9.26016): starting
18:41:35 (22364): 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
18:41:36 (22364): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:41:36 (22364): 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\2\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\2\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
20:27:10 (22364): C:/Windows/system32/cmd.exe exited; CPU time 6308.703125
20:27:10 (22364): called boinc_finish(0)
0 bytes in 0 Free Blocks.
616 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: 97399317 bytes.
Dumping objects ->
{3835466} normal block at 0x00000189C73250D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835455} normal block at 0x00000189C7324F10, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835444} normal block at 0x00000189C7325060, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835433} normal block at 0x00000189C7325300, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835422} normal block at 0x00000189C7324D50, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835391} normal block at 0x00000189C9204CD0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835380} normal block at 0x00000189C9263B20, 180 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) : {3835377} normal block at 0x00000189C731EFE0, 8 bytes long.
 Data: <  &#146;&#199;&#137;   > 00 00 92 C7 89 01 00 00 
{3834659} normal block at 0x00000189C92633A0, 180 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 0x00000189C731F490, 8 bytes long.
 Data: <0H&&#201;&#137;   > 30 48 26 C9 89 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000189C7320A10, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000189C7315B30, 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 0x00000189C7326380, 16 bytes long.
 Data: <hg2&#199;&#137;           > 68 67 32 C7 89 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000189C7326290, 16 bytes long.
 Data: <@g2&#199;&#137;           > 40 67 32 C7 89 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000189C731FCE0, 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 0x00000189C73261F0, 16 bytes long.
 Data: < g2&#199;&#137;           > 18 67 32 C7 89 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000189C73256B0, 16 bytes long.
 Data: <&#240;f2&#199;&#137;           > F0 66 32 C7 89 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000189C7325660, 16 bytes long.
 Data: <&#200;f2&#199;&#137;           > C8 66 32 C7 89 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000189C7325F20, 16 bytes long.
 Data: <&#160;f2&#199;&#137;           > A0 66 32 C7 89 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000189C7325290, 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 0x00000189C73261A0, 16 bytes long.
 Data: < &#182;0&#199;&#137;           > 08 B6 30 C7 89 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000189C731FEC0, 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 0x00000189C7325CA0, 16 bytes long.
 Data: <&#224;&#181;0&#199;&#137;           > E0 B5 30 C7 89 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000189C7326100, 16 bytes long.
 Data: <&#184;&#181;0&#199;&#137;           > B8 B5 30 C7 89 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000189C73263D0, 16 bytes long.
 Data: < &#181;0&#199;&#137;           > 90 B5 30 C7 89 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000189C7325ED0, 16 bytes long.
 Data: <h&#181;0&#199;&#137;           > 68 B5 30 C7 89 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000189C7325E80, 16 bytes long.
 Data: <@&#181;0&#199;&#137;           > 40 B5 30 C7 89 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000189C7326150, 16 bytes long.
 Data: < &#181;0&#199;&#137;           > 18 B5 30 C7 89 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000189C7320340, 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 0x00000189C73260B0, 16 bytes long.
 Data: <&#240;&#180;0&#199;&#137;           > F0 B4 30 C7 89 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000189C730B4F0, 320 bytes long.
 Data: <&#176;`2&#199;&#137;   @ 2&#199;&#137;   > B0 60 32 C7 89 01 00 00 40 03 32 C7 89 01 00 00 
{274} normal block at 0x00000189C7325610, 16 bytes long.
 Data: < f2&#199;&#137;           > 80 66 32 C7 89 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000189C7325840, 16 bytes long.
 Data: <Xf2&#199;&#137;           > 58 66 32 C7 89 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000189C731FB00, 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 0x00000189C7325750, 16 bytes long.
 Data: <0f2&#199;&#137;           > 30 66 32 C7 89 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000189C731FDA0, 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 0x00000189C7325480, 16 bytes long.
 Data: <xe2&#199;&#137;           > 78 65 32 C7 89 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000189C7325C50, 16 bytes long.
 Data: <Pe2&#199;&#137;           > 50 65 32 C7 89 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000189C7325570, 16 bytes long.
 Data: <(e2&#199;&#137;           > 28 65 32 C7 89 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000189C73257F0, 16 bytes long.
 Data: < e2&#199;&#137;           > 00 65 32 C7 89 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000189C7326060, 16 bytes long.
 Data: <&#216;d2&#199;&#137;           > D8 64 32 C7 89 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000189C7325FC0, 16 bytes long.
 Data: <&#176;d2&#199;&#137;           > B0 64 32 C7 89 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000189C7326240, 16 bytes long.
 Data: <&#192;M2&#199;&#137;           > C0 4D 32 C7 89 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000189C7324DC0, 40 bytes long.
 Data: <@b2&#199;&#137;   &#208;L &#201;&#137;   > 40 62 32 C7 89 01 00 00 D0 4C 20 C9 89 01 00 00 
{260} normal block at 0x00000189C7326010, 16 bytes long.
 Data: < d2&#199;&#137;           > 90 64 32 C7 89 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000189C73255C0, 16 bytes long.
 Data: <hd2&#199;&#137;           > 68 64 32 C7 89 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000189C7320100, 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 0x00000189C7326330, 16 bytes long.
 Data: <@d2&#199;&#137;           > 40 64 32 C7 89 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000189C7326440, 992 bytes long.
 Data: <0c2&#199;&#137;     2&#199;&#137;   > 30 63 32 C7 89 01 00 00 00 01 32 C7 89 01 00 00 
{92} normal block at 0x00000189C7320160, 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 0x00000189C731F3F0, 16 bytes long.
 Data: <p&#199;0&#199;&#137;           > 70 C7 30 C7 89 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x00000189C730C770, 40 bytes long.
 Data: <&#240;&#243;1&#199;&#137;   ` 2&#199;&#137;   > F0 F3 31 C7 89 01 00 00 60 01 32 C7 89 01 00 00 
{69} normal block at 0x00000189C731EA40, 16 bytes long.
 Data: < &#234;&#254; &#247;           > 80 EA FE 99 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000189C731EAE0, 16 bytes long.
 Data: <@&#233;&#254; &#247;           > 40 E9 FE 99 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000189C731F3A0, 16 bytes long.
 Data: <&#248;W&#251; &#247;           > F8 57 FB 99 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000189C731F030, 16 bytes long.
 Data: <&#216;W&#251; &#247;           > D8 57 FB 99 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000189C731F350, 16 bytes long.
 Data: <P &#251; &#247;           > 50 04 FB 99 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000189C731F6C0, 16 bytes long.
 Data: <0 &#251; &#247;           > 30 04 FB 99 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000189C731F670, 16 bytes long.
 Data: <&#224; &#251; &#247;           > E0 02 FB 99 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000189C731F210, 16 bytes long.
 Data: <  &#251; &#247;           > 10 04 FB 99 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000189C731F440, 16 bytes long.
 Data: <p &#251; &#247;           > 70 04 FB 99 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000189C731F300, 16 bytes long.
 Data: < &#192;&#249; &#247;           > 18 C0 F9 99 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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