Task 38675254

Name test_979-GPUGRID_TEST_ATM_40STEP_20261023-10-40-RND7790_1
Workunit 31605452
Created 26 Oct 2026, 7:44:29 UTC
Sent 26 Oct 2026, 7:44:31 UTC
Report deadline 31 Oct 2026, 7:44:31 UTC
Received 26 Oct 2026, 9:01:52 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 629467
Run time 1 hours 16 min 7 sec
CPU time 1 hours 7 min 4 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 8,189.73 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 678.84 MB
Peak swap size 5.25 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
00:48:21 (2856): wrapper (7.9.26016): starting
00:48:21 (2856): 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
00:48:24 (2856): Library/usr/bin/tar.exe exited; CPU time 0.015625
00:48:24 (2856): 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\12\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\12\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
02:01:09 (2856): C:/Windows/system32/cmd.exe exited; CPU time 4024.046875
02:01:09 (2856): 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: 77373563 bytes.
Dumping objects ->
{3835230} normal block at 0x000002AB3BF0CFC0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835219} normal block at 0x000002AB3A2C51A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835208} normal block at 0x000002AB3A2C50C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835197} normal block at 0x000002AB3A2C54B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835186} normal block at 0x000002AB3A2C4F70, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835155} normal block at 0x000002AB3BF55CD0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835144} normal block at 0x000002AB3A31DEE0, 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) : {3835141} normal block at 0x000002AB3A2BF0C0, 8 bytes long.
 Data: <  (:&#171;   > 00 00 28 3A AB 02 00 00 
{3834541} normal block at 0x000002AB3A31D5F0, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x000002AB3A2BF3E0, 8 bytes long.
 Data: <&#208;T&#251;;&#171;   > D0 54 FB 3B AB 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000002AB3A2BDB40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002AB3A2B6440, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x000002AB3A2C63D0, 16 bytes long.
 Data: < \,:&#171;           > 98 5C 2C 3A AB 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002AB3A2C6A10, 16 bytes long.
 Data: <p\,:&#171;           > 70 5C 2C 3A AB 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002AB3A2C0C90, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000002AB3A2C6880, 16 bytes long.
 Data: <H\,:&#171;           > 48 5C 2C 3A AB 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002AB3A2C6A60, 16 bytes long.
 Data: < \,:&#171;           > 20 5C 2C 3A AB 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002AB3A2C6010, 16 bytes long.
 Data: <&#248;[,:&#171;           > F8 5B 2C 3A AB 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002AB3A2C6650, 16 bytes long.
 Data: <&#208;[,:&#171;           > D0 5B 2C 3A AB 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002AB3A2C4FE0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000002AB3A2C6B50, 16 bytes long.
 Data: <&#248;&#245;*:&#171;           > F8 F5 2A 3A AB 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002AB3A2BFF10, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000002AB3A2C6290, 16 bytes long.
 Data: <&#208;&#245;*:&#171;           > D0 F5 2A 3A AB 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002AB3A2C69C0, 16 bytes long.
 Data: <&#168;&#245;*:&#171;           > A8 F5 2A 3A AB 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002AB3A2C6C90, 16 bytes long.
 Data: < &#245;*:&#171;           > 80 F5 2A 3A AB 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002AB3A2C60B0, 16 bytes long.
 Data: <X&#245;*:&#171;           > 58 F5 2A 3A AB 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002AB3A2C68D0, 16 bytes long.
 Data: <0&#245;*:&#171;           > 30 F5 2A 3A AB 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002AB3A2C6560, 16 bytes long.
 Data: < &#245;*:&#171;           > 08 F5 2A 3A AB 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002AB3A2C0630, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x000002AB3A2C6600, 16 bytes long.
 Data: <&#224;&#244;*:&#171;           > E0 F4 2A 3A AB 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002AB3A2AF4E0, 320 bytes long.
 Data: < f,:&#171;   0 ,:&#171;   > 00 66 2C 3A AB 02 00 00 30 06 2C 3A AB 02 00 00 
{275} normal block at 0x000002AB3A2C6380, 16 bytes long.
 Data: <&#176;[,:&#171;           > B0 5B 2C 3A AB 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002AB3A2C5E80, 16 bytes long.
 Data: < [,:&#171;           > 88 5B 2C 3A AB 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002AB3A2BFEB0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000002AB3A2C6240, 16 bytes long.
 Data: <`[,:&#171;           > 60 5B 2C 3A AB 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002AB3A2C0B70, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000002AB3A2C65B0, 16 bytes long.
 Data: <&#168;Z,:&#171;           > A8 5A 2C 3A AB 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002AB3A2C6920, 16 bytes long.
 Data: < Z,:&#171;           > 80 5A 2C 3A AB 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002AB3A2C6740, 16 bytes long.
 Data: <XZ,:&#171;           > 58 5A 2C 3A AB 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002AB3A2C5F70, 16 bytes long.
 Data: <0Z,:&#171;           > 30 5A 2C 3A AB 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002AB3A2C6CE0, 16 bytes long.
 Data: < Z,:&#171;           > 08 5A 2C 3A AB 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002AB3A2BF570, 16 bytes long.
 Data: <&#224;Y,:&#171;           > E0 59 2C 3A AB 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002AB3A2BF430, 16 bytes long.
 Data: < R,:&#171;           > 80 52 2C 3A AB 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002AB3A2C5280, 40 bytes long.
 Data: <0&#244;+:&#171;   &#208;\&#245;;&#171;   > 30 F4 2B 3A AB 02 00 00 D0 5C F5 3B AB 02 00 00 
{261} normal block at 0x000002AB3A2BEE90, 16 bytes long.
 Data: <&#192;Y,:&#171;           > C0 59 2C 3A AB 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002AB3A2BF110, 16 bytes long.
 Data: < Y,:&#171;           > 98 59 2C 3A AB 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002AB3A2BFF70, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000002AB3A2BEE40, 16 bytes long.
 Data: <pY,:&#171;           > 70 59 2C 3A AB 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002AB3A2C5970, 992 bytes long.
 Data: <@&#238;+:&#171;   p&#255;+:&#171;   > 40 EE 2B 3A AB 02 00 00 70 FF 2B 3A AB 02 00 00 
{93} normal block at 0x000002AB3A2C0870, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000002AB3A2BF2F0, 16 bytes long.
 Data: < &#232;*:&#171;           > 90 E8 2A 3A AB 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000002AB3A2AE890, 40 bytes long.
 Data: <&#240;&#242;+:&#171;   p ,:&#171;   > F0 F2 2B 3A AB 02 00 00 70 08 2C 3A AB 02 00 00 
{70} normal block at 0x000002AB3A2BF250, 16 bytes long.
 Data: < &#234;  &#247;           > 80 EA 00 1F F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002AB3A2BF660, 16 bytes long.
 Data: <@&#233;  &#247;           > 40 E9 00 1F F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002AB3A2BF1B0, 16 bytes long.
 Data: <&#248;W&#253; &#247;           > F8 57 FD 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002AB3A2BF610, 16 bytes long.
 Data: <&#216;W&#253; &#247;           > D8 57 FD 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002AB3A2BF9D0, 16 bytes long.
 Data: <P &#253; &#247;           > 50 04 FD 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002AB3A2BF520, 16 bytes long.
 Data: <0 &#253; &#247;           > 30 04 FD 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002AB3A2BEF80, 16 bytes long.
 Data: <&#224; &#253; &#247;           > E0 02 FD 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002AB3A2BF4D0, 16 bytes long.
 Data: <  &#253; &#247;           > 10 04 FD 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002AB3A2BFAC0, 16 bytes long.
 Data: <p &#253; &#247;           > 70 04 FD 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002AB3A2BF890, 16 bytes long.
 Data: < &#192;&#251; &#247;           > 18 C0 FB 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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