Task 38678992

Name test_413-GPUGRID_TEST_ATM_40STEP_20261023-16-40-RND0336_1
Workunit 31620681
Created 26 Oct 2026, 19:08:27 UTC
Sent 26 Oct 2026, 19:08:37 UTC
Report deadline 31 Oct 2026, 19:08:37 UTC
Received 26 Oct 2026, 20:51:57 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 613000
Run time 1 hours 10 min 17 sec
CPU time 1 hours 2 min 11 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 3,094.79 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 641.45 MB
Peak swap size 2.17 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
02:15:16 (12540): wrapper (7.9.26016): starting
02:15:16 (12540): 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
02:15:35 (12540): Library/usr/bin/tar.exe exited; CPU time 0.109375
02:15:35 (12540): 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
03:51:10 (12540): C:/Windows/system32/cmd.exe exited; CPU time 3731.406250
03:51:10 (12540): 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: 96341423 bytes.
Dumping objects ->
{3835217} normal block at 0x00000241F89608B0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835206} normal block at 0x00000241F8960FB0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835195} normal block at 0x00000241F8960840, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835184} normal block at 0x00000241F8961480, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835173} normal block at 0x00000241F8960F40, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835142} normal block at 0x00000241F8AE6760, 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) : {3835128} normal block at 0x00000241F6FE8070, 8 bytes long.
 Data: <  &#252;&#246;A   > 00 00 FC F6 41 02 00 00 
{3833963} normal block at 0x00000241F6FE8020, 8 bytes long.
 Data: <&#192;F&#180;&#248;A   > C0 46 B4 F8 41 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x00000241F6FF3A80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000241F6FD6A50, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x00000241F6FF54C0, 16 bytes long.
 Data: <8m&#255;&#246;A           > 38 6D FF F6 41 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000241F6FF4CF0, 16 bytes long.
 Data: < m&#255;&#246;A           > 10 6D FF F6 41 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000241F6FECA20, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x00000241F6FF4FC0, 16 bytes long.
 Data: <&#232;l&#255;&#246;A           > E8 6C FF F6 41 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000241F6FF4CA0, 16 bytes long.
 Data: <&#192;l&#255;&#246;A           > C0 6C FF F6 41 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000241F6FF4B10, 16 bytes long.
 Data: < l&#255;&#246;A           > 98 6C FF F6 41 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000241F6FF5290, 16 bytes long.
 Data: <pl&#255;&#246;A           > 70 6C FF F6 41 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000241F6FED4F0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x00000241F6FF51F0, 16 bytes long.
 Data: <&#232;i&#253;&#246;A           > E8 69 FD F6 41 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000241F6FEC660, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x00000241F6FF4AC0, 16 bytes long.
 Data: <&#192;i&#253;&#246;A           > C0 69 FD F6 41 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000241F6FF52E0, 16 bytes long.
 Data: < i&#253;&#246;A           > 98 69 FD F6 41 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000241F6FF4980, 16 bytes long.
 Data: <pi&#253;&#246;A           > 70 69 FD F6 41 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000241F6FF4F20, 16 bytes long.
 Data: <Hi&#253;&#246;A           > 48 69 FD F6 41 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000241F6FF4ED0, 16 bytes long.
 Data: < i&#253;&#246;A           > 20 69 FD F6 41 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000241F6FF4890, 16 bytes long.
 Data: <&#248;h&#253;&#246;A           > F8 68 FD F6 41 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000241F6FEC5A0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x00000241F6FF4E80, 16 bytes long.
 Data: <&#208;h&#253;&#246;A           > D0 68 FD F6 41 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000241F6FD68D0, 320 bytes long.
 Data: < N&#255;&#246;A   &#160;&#197;&#254;&#246;A   > 80 4E FF F6 41 02 00 00 A0 C5 FE F6 41 02 00 00 
{277} normal block at 0x00000241F6FF4C50, 16 bytes long.
 Data: <Pl&#255;&#246;A           > 50 6C FF F6 41 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000241F6FF57E0, 16 bytes long.
 Data: <(l&#255;&#246;A           > 28 6C FF F6 41 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000241F6FEC840, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x00000241F6FF4D40, 16 bytes long.
 Data: < l&#255;&#246;A           > 00 6C FF F6 41 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000241F6FEC420, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x00000241F6FF5420, 16 bytes long.
 Data: <Hk&#255;&#246;A           > 48 6B FF F6 41 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000241F6FF56F0, 16 bytes long.
 Data: < k&#255;&#246;A           > 20 6B FF F6 41 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000241F6FF4C00, 16 bytes long.
 Data: <&#248;j&#255;&#246;A           > F8 6A FF F6 41 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000241F6FF5650, 16 bytes long.
 Data: <&#208;j&#255;&#246;A           > D0 6A FF F6 41 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000241F6FF50B0, 16 bytes long.
 Data: <&#168;j&#255;&#246;A           > A8 6A FF F6 41 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000241F6FF4A20, 16 bytes long.
 Data: < j&#255;&#246;A           > 80 6A FF F6 41 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000241F6FF4E30, 16 bytes long.
 Data: <&#192;&#210;&#254;&#246;A           > C0 D2 FE F6 41 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000241F6FED2C0, 40 bytes long.
 Data: <0N&#255;&#246;A   `g&#174;&#248;A   > 30 4E FF F6 41 02 00 00 60 67 AE F8 41 02 00 00 
{263} normal block at 0x00000241F6FF4DE0, 16 bytes long.
 Data: <`j&#255;&#246;A           > 60 6A FF F6 41 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000241F6FF5600, 16 bytes long.
 Data: <8j&#255;&#246;A           > 38 6A FF F6 41 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000241F6FECCC0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x00000241F6FF55B0, 16 bytes long.
 Data: < j&#255;&#246;A           > 10 6A FF F6 41 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000241F6FF6A10, 992 bytes long.
 Data: <&#176;U&#255;&#246;A   &#192;&#204;&#254;&#246;A   > B0 55 FF F6 41 02 00 00 C0 CC FE F6 41 02 00 00 
{95} normal block at 0x00000241F6FEC9C0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x00000241F6FE7FD0, 16 bytes long.
 Data: <&#176;&#214;&#254;&#246;A           > B0 D6 FE F6 41 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x00000241F6FED6B0, 40 bytes long.
 Data: <&#208; &#254;&#246;A   &#192;&#201;&#254;&#246;A   > D0 7F FE F6 41 02 00 00 C0 C9 FE F6 41 02 00 00 
{72} normal block at 0x00000241F6FE7F80, 16 bytes long.
 Data: < &#234;&#145;&#149;&#247;           > 80 EA 91 95 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000241F6FE7E40, 16 bytes long.
 Data: <@&#233;&#145;&#149;&#247;           > 40 E9 91 95 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000241F6FE7D00, 16 bytes long.
 Data: <&#248;W&#142;&#149;&#247;           > F8 57 8E 95 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000241F6FE75D0, 16 bytes long.
 Data: <&#216;W&#142;&#149;&#247;           > D8 57 8E 95 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000241F6FE7300, 16 bytes long.
 Data: <P &#142;&#149;&#247;           > 50 04 8E 95 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000241F6FE72B0, 16 bytes long.
 Data: <0 &#142;&#149;&#247;           > 30 04 8E 95 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000241F6FE7CB0, 16 bytes long.
 Data: <&#224; &#142;&#149;&#247;           > E0 02 8E 95 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000241F6FE7C60, 16 bytes long.
 Data: <  &#142;&#149;&#247;           > 10 04 8E 95 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000241F6FE7260, 16 bytes long.
 Data: <p &#142;&#149;&#247;           > 70 04 8E 95 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000241F6FE7BC0, 16 bytes long.
 Data: < &#192;&#140;&#149;&#247;           > 18 C0 8C 95 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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