Task 38609408

Name p38_A07_A23_r0_2-QUICO_ATM_GAFF2_NAGL_p38-4-6-RND1460_2
Workunit 31562449
Created 14 Apr 2026, 23:29:33 UTC
Sent 14 Apr 2026, 23:29:40 UTC
Report deadline 19 Apr 2026, 23:29:40 UTC
Received 15 Apr 2026, 6:35:42 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 633478
Run time 3 hours 47 min 34 sec
CPU time 3 hours 44 min 50 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 44,614.07 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 706.49 MB
Peak swap size 9.98 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
04:48:50 (24108): wrapper (7.9.26016): starting
04:48:50 (24108): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A23_0.pdb
QB_A07_A23_0.xml
QB_A07_A23.inpcrd
QB_A07_A23_input.yaml
QB_A07_A23.pdb
QB_A07_A23.prmtop
QB_A07_A23_sys.xml
run.bat
run.sh
04:48:51 (24108): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:48:51 (24108): 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\1\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\1\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: Exiting with failure status due to previous errors
08:35:14 (24108): C:/Windows/system32/cmd.exe exited; CPU time 13490.546875
08:35:14 (24108): 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: 229090783 bytes.
Dumping objects ->
{3835282} normal block at 0x0000016909CB4FB0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835271} normal block at 0x0000016909CB56B0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835260} normal block at 0x0000016909CB5560, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835249} normal block at 0x0000016909CB54F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835238} normal block at 0x0000016909CB5480, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835207} normal block at 0x000001690BAA5E80, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835196} normal block at 0x0000016909D1A770, 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) : {3835193} normal block at 0x0000016909CAD410, 8 bytes long.
 Data: <  ! i   > 00 00 21 0A 69 01 00 00 
{3834570} normal block at 0x0000016909D1AB80, 141 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 0x0000016909CAD2D0, 8 bytes long.
 Data: < J&#179; i   > 80 4A B3 0B 69 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000016909CA1130, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000016909CA1BE0, 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 0x0000016909CB5B30, 16 bytes long.
 Data: <&#168;j&#203;	i           > A8 6A CB 09 69 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000016909CB6580, 16 bytes long.
 Data: < j&#203;	i           > 80 6A CB 09 69 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000016909CB13C0, 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 0x0000016909CB6080, 16 bytes long.
 Data: <Xj&#203;	i           > 58 6A CB 09 69 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000016909CB5D10, 16 bytes long.
 Data: <0j&#203;	i           > 30 6A CB 09 69 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000016909CB60D0, 16 bytes long.
 Data: < j&#203;	i           > 08 6A CB 09 69 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000016909CB5F90, 16 bytes long.
 Data: <&#224;i&#203;	i           > E0 69 CB 09 69 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000016909CB5020, 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 0x0000016909CB5AE0, 16 bytes long.
 Data: <8 &#202;	i           > 38 07 CA 09 69 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000016909CB1C60, 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 0x0000016909CB6120, 16 bytes long.
 Data: <  &#202;	i           > 10 07 CA 09 69 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000016909CB5FE0, 16 bytes long.
 Data: <&#232; &#202;	i           > E8 06 CA 09 69 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000016909CB5EF0, 16 bytes long.
 Data: <&#192; &#202;	i           > C0 06 CA 09 69 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000016909CB6350, 16 bytes long.
 Data: <  &#202;	i           > 98 06 CA 09 69 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000016909CB5EA0, 16 bytes long.
 Data: <p &#202;	i           > 70 06 CA 09 69 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000016909CB65D0, 16 bytes long.
 Data: <H &#202;	i           > 48 06 CA 09 69 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000016909CB1AE0, 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 0x0000016909CB6300, 16 bytes long.
 Data: <  &#202;	i           > 20 06 CA 09 69 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000016909CA0620, 320 bytes long.
 Data: < c&#203;	i   &#224; &#203;	i   > 00 63 CB 09 69 01 00 00 E0 1A CB 09 69 01 00 00 
{276} normal block at 0x0000016909CB5BD0, 16 bytes long.
 Data: <&#192;i&#203;	i           > C0 69 CB 09 69 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000016909CB57C0, 16 bytes long.
 Data: < i&#203;	i           > 98 69 CB 09 69 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000016909CB1540, 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 0x0000016909CB5E50, 16 bytes long.
 Data: <pi&#203;	i           > 70 69 CB 09 69 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000016909CB14E0, 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 0x0000016909CB6030, 16 bytes long.
 Data: <&#184;h&#203;	i           > B8 68 CB 09 69 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000016909CB6530, 16 bytes long.
 Data: < h&#203;	i           > 90 68 CB 09 69 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000016909CB6710, 16 bytes long.
 Data: <hh&#203;	i           > 68 68 CB 09 69 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000016909CB59A0, 16 bytes long.
 Data: <@h&#203;	i           > 40 68 CB 09 69 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000016909CB66C0, 16 bytes long.
 Data: < h&#203;	i           > 18 68 CB 09 69 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000016909CB6440, 16 bytes long.
 Data: <&#240;g&#203;	i           > F0 67 CB 09 69 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000016909CB5B80, 16 bytes long.
 Data: <&#224;Q&#203;	i           > E0 51 CB 09 69 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000016909CB51E0, 40 bytes long.
 Data: < [&#203;	i    ^&#170; i   > 80 5B CB 09 69 01 00 00 80 5E AA 0B 69 01 00 00 
{262} normal block at 0x0000016909CB6490, 16 bytes long.
 Data: <&#208;g&#203;	i           > D0 67 CB 09 69 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000016909CB64E0, 16 bytes long.
 Data: <&#168;g&#203;	i           > A8 67 CB 09 69 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000016909CB0EE0, 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 0x0000016909CB5F40, 16 bytes long.
 Data: < g&#203;	i           > 80 67 CB 09 69 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000016909CB6780, 992 bytes long.
 Data: <@_&#203;	i   &#224; &#203;	i   > 40 5F CB 09 69 01 00 00 E0 0E CB 09 69 01 00 00 
{94} normal block at 0x0000016909CB1120, 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 0x0000016909CADFA0, 16 bytes long.
 Data: <p&#198;&#201;	i           > 70 C6 C9 09 69 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000016909C9C670, 40 bytes long.
 Data: <&#160;&#223;&#202;	i     &#203;	i   > A0 DF CA 09 69 01 00 00 20 11 CB 09 69 01 00 00 
{71} normal block at 0x0000016909CAD780, 16 bytes long.
 Data: < &#234;&#177;&#223;&#246;           > 80 EA B1 DF F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000016909CADD70, 16 bytes long.
 Data: <@&#233;&#177;&#223;&#246;           > 40 E9 B1 DF F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000016909CAD960, 16 bytes long.
 Data: <&#248;W&#174;&#223;&#246;           > F8 57 AE DF F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000016909CADB90, 16 bytes long.
 Data: <&#216;W&#174;&#223;&#246;           > D8 57 AE DF F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000016909CAD500, 16 bytes long.
 Data: <P &#174;&#223;&#246;           > 50 04 AE DF F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000016909CAD870, 16 bytes long.
 Data: <0 &#174;&#223;&#246;           > 30 04 AE DF F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000016909CAE040, 16 bytes long.
 Data: <&#224; &#174;&#223;&#246;           > E0 02 AE DF F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000016909CAD460, 16 bytes long.
 Data: <  &#174;&#223;&#246;           > 10 04 AE DF F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000016909CADD20, 16 bytes long.
 Data: <p &#174;&#223;&#246;           > 70 04 AE DF F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000016909CAD640, 16 bytes long.
 Data: < &#192;&#172;&#223;&#246;           > 18 C0 AC DF F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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