Task 38657977

Name test_768-GPUGRID_TEST_ATM_2STEP_20261024-0-2-RND8381_0
Workunit 31601588
Created 24 Oct 2026, 12:12:15 UTC
Sent 24 Oct 2026, 12:51:02 UTC
Report deadline 29 Oct 2026, 12:51:02 UTC
Received 25 Oct 2026, 6:30:19 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652765
Run time 1 hours 20 min 29 sec
CPU time 1 hours 19 min 24 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 5,156.44 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 729.00 MB
Peak swap size 12.75 GB
Peak disk usage 3.89 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
17:43:32 (2688): wrapper (7.9.26016): starting
17:43:32 (2688): 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
17:43:36 (2688): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:43:36 (2688): 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\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:\ProgramData\BOINC\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
19:01:19 (2688): C:/Windows/system32/cmd.exe exited; CPU time 4764.546875
19:01:19 (2688): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 56780953 bytes.
Dumping objects ->
{3835186} normal block at 0x000001E304874480, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835175} normal block at 0x000001E304874B10, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835164} normal block at 0x000001E304874AA0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835153} normal block at 0x000001E304874560, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835142} normal block at 0x000001E304874A30, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835111} normal block at 0x000001E30660AD70, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835098} normal block at 0x000001E30486F380, 8 bytes long.
 Data: <    &#227;   > 00 00 80 04 E3 01 00 00 
{3833951} normal block at 0x000001E30486F240, 8 bytes long.
 Data: <0Bf &#227;   > 30 42 66 06 E3 01 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000001E304870070, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001E30485F520, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x000001E304875E90, 16 bytes long.
 Data: <&#248;R&#135; &#227;           > F8 52 87 04 E3 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001E304875FD0, 16 bytes long.
 Data: <&#208;R&#135; &#227;           > D0 52 87 04 E3 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001E30486E590, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x000001E304875F80, 16 bytes long.
 Data: <&#168;R&#135; &#227;           > A8 52 87 04 E3 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001E3048762F0, 16 bytes long.
 Data: < R&#135; &#227;           > 80 52 87 04 E3 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001E304875850, 16 bytes long.
 Data: <XR&#135; &#227;           > 58 52 87 04 E3 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001E304875670, 16 bytes long.
 Data: <0R&#135; &#227;           > 30 52 87 04 E3 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001E3048748E0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x000001E304875EE0, 16 bytes long.
 Data: <&#248; &#134; &#227;           > F8 00 86 04 E3 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001E30486E110, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x000001E304875800, 16 bytes long.
 Data: <&#208; &#134; &#227;           > D0 00 86 04 E3 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001E304875D50, 16 bytes long.
 Data: <&#168; &#134; &#227;           > A8 00 86 04 E3 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001E304875DF0, 16 bytes long.
 Data: <  &#134; &#227;           > 80 00 86 04 E3 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001E3048757B0, 16 bytes long.
 Data: <X &#134; &#227;           > 58 00 86 04 E3 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001E304875580, 16 bytes long.
 Data: <0 &#134; &#227;           > 30 00 86 04 E3 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001E304875490, 16 bytes long.
 Data: <  &#134; &#227;           > 08 00 86 04 E3 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001E30486E3B0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x000001E304875D00, 16 bytes long.
 Data: <&#224;&#255;&#133; &#227;           > E0 FF 85 04 E3 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001E30485FFE0, 320 bytes long.
 Data: < ]&#135; &#227;   &#176;&#227;&#134; &#227;   > 00 5D 87 04 E3 01 00 00 B0 E3 86 04 E3 01 00 00 
{271} normal block at 0x000001E304875990, 16 bytes long.
 Data: < R&#135; &#227;           > 10 52 87 04 E3 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001E304875440, 16 bytes long.
 Data: <&#232;Q&#135; &#227;           > E8 51 87 04 E3 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E30486E770, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x000001E304875BC0, 16 bytes long.
 Data: <&#192;Q&#135; &#227;           > C0 51 87 04 E3 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E30486E0B0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x000001E304875DA0, 16 bytes long.
 Data: < Q&#135; &#227;           > 08 51 87 04 E3 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001E304875F30, 16 bytes long.
 Data: <&#224;P&#135; &#227;           > E0 50 87 04 E3 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001E304876390, 16 bytes long.
 Data: <&#184;P&#135; &#227;           > B8 50 87 04 E3 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001E30486FF60, 16 bytes long.
 Data: < P&#135; &#227;           > 90 50 87 04 E3 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001E30486F920, 16 bytes long.
 Data: <hP&#135; &#227;           > 68 50 87 04 E3 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001E30486F290, 16 bytes long.
 Data: <@P&#135; &#227;           > 40 50 87 04 E3 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001E30486FEC0, 16 bytes long.
 Data: <&#208;E&#135; &#227;           > D0 45 87 04 E3 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001E3048745D0, 40 bytes long.
 Data: <&#192;&#254;&#134; &#227;   p&#173;` &#227;   > C0 FE 86 04 E3 01 00 00 70 AD 60 06 E3 01 00 00 
{257} normal block at 0x000001E30486F8D0, 16 bytes long.
 Data: < P&#135; &#227;           > 20 50 87 04 E3 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001E30486FD80, 16 bytes long.
 Data: <&#248;O&#135; &#227;           > F8 4F 87 04 E3 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001E30486E410, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x000001E30486F880, 16 bytes long.
 Data: <&#208;O&#135; &#227;           > D0 4F 87 04 E3 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001E304874FD0, 992 bytes long.
 Data: < &#248;&#134; &#227;    &#228;&#134; &#227;   > 80 F8 86 04 E3 01 00 00 10 E4 86 04 E3 01 00 00 
{89} normal block at 0x000001E30486E2F0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x000001E30486FCE0, 16 bytes long.
 Data: <&#160;&#192;&#133; &#227;           > A0 C0 85 04 E3 01 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000001E30485C0A0, 40 bytes long.
 Data: <&#224;&#252;&#134; &#227;   &#240;&#226;&#134; &#227;   > E0 FC 86 04 E3 01 00 00 F0 E2 86 04 E3 01 00 00 
{66} normal block at 0x000001E30486FA60, 16 bytes long.
 Data: < &#234;1b&#246;           > 80 EA 31 62 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001E30486FA10, 16 bytes long.
 Data: <@&#233;1b&#246;           > 40 E9 31 62 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001E30486FC90, 16 bytes long.
 Data: <&#248;W.b&#246;           > F8 57 2E 62 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001E30486F100, 16 bytes long.
 Data: <&#216;W.b&#246;           > D8 57 2E 62 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001E30486F470, 16 bytes long.
 Data: <P .b&#246;           > 50 04 2E 62 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001E30486F0B0, 16 bytes long.
 Data: <0 .b&#246;           > 30 04 2E 62 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001E30486F9C0, 16 bytes long.
 Data: <&#224; .b&#246;           > E0 02 2E 62 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001E30486F740, 16 bytes long.
 Data: <  .b&#246;           > 10 04 2E 62 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001E30486F060, 16 bytes long.
 Data: <p .b&#246;           > 70 04 2E 62 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001E30486F7E0, 16 bytes long.
 Data: < &#192;,b&#246;           > 18 C0 2C 62 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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