Task 38598522

Name p38_A08_A20_r0_1-QUICO_ATM_GAFF2_NAGL_p38-0-6-RND1420_7
Workunit 31553192
Created 8 Apr 2026, 10:11:27 UTC
Sent 8 Apr 2026, 10:11:33 UTC
Report deadline 13 Apr 2026, 10:11:33 UTC
Received 8 Apr 2026, 16:36:06 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 535048
Run time 6 hours 23 min 28 sec
CPU time 6 hours 23 min 28 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,358.27 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 727.85 MB
Peak swap size 13.03 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
03:12:45 (2612): wrapper (7.9.26016): starting
03:12:45 (2612): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A20_0.pdb
QB_A08_A20_0.xml
QB_A08_A20.inpcrd
QB_A08_A20_input.yaml
QB_A08_A20.pdb
QB_A08_A20.prmtop
QB_A08_A20_sys.xml
run.bat
run.sh
03:12:47 (2612): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:12:47 (2612): 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
09:34:59 (2612): C:/Windows/system32/cmd.exe exited; CPU time 23008.921875
09:34:59 (2612): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 272778687 bytes.
Dumping objects ->
{3835316} normal block at 0x000001D970F05450, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835305} normal block at 0x000001D970F050D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835294} normal block at 0x000001D970F05370, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835283} normal block at 0x000001D970F054C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835272} normal block at 0x000001D970F05300, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835241} normal block at 0x000001D972B94110, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835230} normal block at 0x000001D972BAE890, 102 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) : {3835227} normal block at 0x000001D970EFD980, 8 bytes long.
 Data: <  &#236;p&#217;   > 00 00 EC 70 D9 01 00 00 
{3834576} normal block at 0x000001D972BAF020, 102 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 0x000001D970EFD340, 8 bytes long.
 Data: <@&#216;&#238;p&#217;   > 40 D8 EE 70 D9 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001D970EF1770, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001D970EF1B70, 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 0x000001D970F062E0, 16 bytes long.
 Data: <&#200;k&#240;p&#217;           > C8 6B F0 70 D9 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001D970F066F0, 16 bytes long.
 Data: <&#160;k&#240;p&#217;           > A0 6B F0 70 D9 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001D970F01AF0, 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 0x000001D970F06290, 16 bytes long.
 Data: <xk&#240;p&#217;           > 78 6B F0 70 D9 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001D970F061F0, 16 bytes long.
 Data: <Pk&#240;p&#217;           > 50 6B F0 70 D9 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001D970F05D40, 16 bytes long.
 Data: <(k&#240;p&#217;           > 28 6B F0 70 D9 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001D970F06420, 16 bytes long.
 Data: < k&#240;p&#217;           > 00 6B F0 70 D9 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001D970F05610, 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 0x000001D970F061A0, 16 bytes long.
 Data: < &#243;&#238;p&#217;           > 98 F3 EE 70 D9 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001D970F016D0, 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 0x000001D970F05D90, 16 bytes long.
 Data: <p&#243;&#238;p&#217;           > 70 F3 EE 70 D9 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001D970F05C00, 16 bytes long.
 Data: <H&#243;&#238;p&#217;           > 48 F3 EE 70 D9 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D970F05930, 16 bytes long.
 Data: < &#243;&#238;p&#217;           > 20 F3 EE 70 D9 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D970F064C0, 16 bytes long.
 Data: <&#248;&#242;&#238;p&#217;           > F8 F2 EE 70 D9 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D970F060B0, 16 bytes long.
 Data: <&#208;&#242;&#238;p&#217;           > D0 F2 EE 70 D9 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D970F066A0, 16 bytes long.
 Data: <&#168;&#242;&#238;p&#217;           > A8 F2 EE 70 D9 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001D970F00F50, 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 0x000001D970F05DE0, 16 bytes long.
 Data: < &#242;&#238;p&#217;           > 80 F2 EE 70 D9 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001D970EEF280, 320 bytes long.
 Data: <&#224;]&#240;p&#217;   P &#240;p&#217;   > E0 5D F0 70 D9 01 00 00 50 0F F0 70 D9 01 00 00 
{275} normal block at 0x000001D970F05A20, 16 bytes long.
 Data: <&#224;j&#240;p&#217;           > E0 6A F0 70 D9 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001D970F05CF0, 16 bytes long.
 Data: <&#184;j&#240;p&#217;           > B8 6A F0 70 D9 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D970F01A90, 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 0x000001D970F06060, 16 bytes long.
 Data: < j&#240;p&#217;           > 90 6A F0 70 D9 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001D970F00D10, 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 0x000001D970F05B10, 16 bytes long.
 Data: <&#216;i&#240;p&#217;           > D8 69 F0 70 D9 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001D970F05980, 16 bytes long.
 Data: <&#176;i&#240;p&#217;           > B0 69 F0 70 D9 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D970F067E0, 16 bytes long.
 Data: < i&#240;p&#217;           > 88 69 F0 70 D9 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D970F065B0, 16 bytes long.
 Data: <`i&#240;p&#217;           > 60 69 F0 70 D9 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D970F06240, 16 bytes long.
 Data: <8i&#240;p&#217;           > 38 69 F0 70 D9 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001D970F06010, 16 bytes long.
 Data: < i&#240;p&#217;           > 10 69 F0 70 D9 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001D970F06100, 16 bytes long.
 Data: <@Q&#240;p&#217;           > 40 51 F0 70 D9 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001D970F05140, 40 bytes long.
 Data: < a&#240;p&#217;    A&#185;r&#217;   > 00 61 F0 70 D9 01 00 00 10 41 B9 72 D9 01 00 00 
{261} normal block at 0x000001D970F059D0, 16 bytes long.
 Data: <&#240;h&#240;p&#217;           > F0 68 F0 70 D9 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001D970F05ED0, 16 bytes long.
 Data: <&#200;h&#240;p&#217;           > C8 68 F0 70 D9 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001D970F012B0, 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 0x000001D970F06150, 16 bytes long.
 Data: <&#160;h&#240;p&#217;           > A0 68 F0 70 D9 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001D970F068A0, 992 bytes long.
 Data: <Pa&#240;p&#217;   &#176; &#240;p&#217;   > 50 61 F0 70 D9 01 00 00 B0 12 F0 70 D9 01 00 00 
{93} normal block at 0x000001D970F01550, 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 0x000001D970EFDED0, 16 bytes long.
 Data: <0&#230;&#238;p&#217;           > 30 E6 EE 70 D9 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001D970EEE630, 40 bytes long.
 Data: <&#208;&#222;&#239;p&#217;   P &#240;p&#217;   > D0 DE EF 70 D9 01 00 00 50 15 F0 70 D9 01 00 00 
{70} normal block at 0x000001D970EFD890, 16 bytes long.
 Data: < &#234;f&#252;&#247;           > 80 EA 66 FC F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001D970EFD7F0, 16 bytes long.
 Data: <@&#233;f&#252;&#247;           > 40 E9 66 FC F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001D970EFD520, 16 bytes long.
 Data: <&#248;Wc&#252;&#247;           > F8 57 63 FC F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001D970EFD4D0, 16 bytes long.
 Data: <&#216;Wc&#252;&#247;           > D8 57 63 FC F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001D970EFD480, 16 bytes long.
 Data: <P c&#252;&#247;           > 50 04 63 FC F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001D970EFD610, 16 bytes long.
 Data: <0 c&#252;&#247;           > 30 04 63 FC F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001D970EFDAC0, 16 bytes long.
 Data: <&#224; c&#252;&#247;           > E0 02 63 FC F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001D970EFE100, 16 bytes long.
 Data: <  c&#252;&#247;           > 10 04 63 FC F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001D970EFDFC0, 16 bytes long.
 Data: <p c&#252;&#247;           > 70 04 63 FC F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001D970EFDC50, 16 bytes long.
 Data: < &#192;a&#252;&#247;           > 18 C0 61 FC F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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