Task 38605725

Name p38_A24_A33_r0_3-QUICO_ATM_GAFF2_NAGL_p38-2-6-RND2600_1
Workunit 31554978
Created 14 Apr 2026, 1:22:13 UTC
Sent 14 Apr 2026, 1:22:20 UTC
Report deadline 19 Apr 2026, 1:22:20 UTC
Received 14 Apr 2026, 9:01:50 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 520656
Run time 7 hours 32 min 11 sec
CPU time 6 hours 45 min 27 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 6,457.98 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 679.36 MB
Peak swap size 6.70 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
21:24:01 (5460): wrapper (7.9.26016): starting
21:24:01 (5460): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A33_0.pdb
QB_A24_A33_0.xml
QB_A24_A33.inpcrd
QB_A24_A33_input.yaml
QB_A24_A33.pdb
QB_A24_A33.prmtop
QB_A24_A33_sys.xml
run.bat
run.sh
21:24:02 (5460): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:24:02 (5460): 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\16\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\16\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
05:00:56 (5460): C:/Windows/system32/cmd.exe exited; CPU time 24327.890625
05:00:57 (5460): 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: 123850887 bytes.
Dumping objects ->
{3835256} normal block at 0x00000268359CD110, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835245} normal block at 0x00000268359CD2D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835234} normal block at 0x00000268359CD960, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835223} normal block at 0x0000026833D95400, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835212} normal block at 0x0000026833D95390, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835181} normal block at 0x0000026835A18EA0, 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) : {3835168} normal block at 0x0000026833D8DF30, 8 bytes long.
 Data: <  14h   > 00 00 31 34 68 02 00 00 
{3833959} normal block at 0x0000026833D8D490, 8 bytes long.
 Data: <&#224;&#217;&#215;3h   > E0 D9 D7 33 68 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000026833D80C90, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000026833D81C80, 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 0x0000026833D95AB0, 16 bytes long.
 Data: <Hm&#217;3h           > 48 6D D9 33 68 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000026833D96370, 16 bytes long.
 Data: < m&#217;3h           > 20 6D D9 33 68 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000026833D8F8B0, 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 0x0000026833D96640, 16 bytes long.
 Data: <&#248;l&#217;3h           > F8 6C D9 33 68 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000026833D95DD0, 16 bytes long.
 Data: <&#208;l&#217;3h           > D0 6C D9 33 68 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000026833D95D80, 16 bytes long.
 Data: <&#168;l&#217;3h           > A8 6C D9 33 68 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000026833D96960, 16 bytes long.
 Data: < l&#217;3h           > 80 6C D9 33 68 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000026833D94E50, 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 0x0000026833D96280, 16 bytes long.
 Data: <8&#245;&#215;3h           > 38 F5 D7 33 68 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000026833D90330, 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 0x0000026833D95CE0, 16 bytes long.
 Data: < &#245;&#215;3h           > 10 F5 D7 33 68 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000026833D962D0, 16 bytes long.
 Data: <&#232;&#244;&#215;3h           > E8 F4 D7 33 68 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000026833D95D30, 16 bytes long.
 Data: <&#192;&#244;&#215;3h           > C0 F4 D7 33 68 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000026833D95E20, 16 bytes long.
 Data: < &#244;&#215;3h           > 98 F4 D7 33 68 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000026833D95C90, 16 bytes long.
 Data: <p&#244;&#215;3h           > 70 F4 D7 33 68 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000026833D95B50, 16 bytes long.
 Data: <H&#244;&#215;3h           > 48 F4 D7 33 68 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000026833D8FFD0, 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 0x0000026833D96000, 16 bytes long.
 Data: < &#244;&#215;3h           > 20 F4 D7 33 68 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000026833D7F420, 320 bytes long.
 Data: < `&#217;3h   &#208;&#255;&#216;3h   > 00 60 D9 33 68 02 00 00 D0 FF D8 33 68 02 00 00 
{275} normal block at 0x0000026833D96870, 16 bytes long.
 Data: <`l&#217;3h           > 60 6C D9 33 68 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000026833D96820, 16 bytes long.
 Data: <8l&#217;3h           > 38 6C D9 33 68 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000026833D8FF10, 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 0x0000026833D96190, 16 bytes long.
 Data: < l&#217;3h           > 10 6C D9 33 68 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000026833D8F910, 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 0x0000026833D95C40, 16 bytes long.
 Data: <Xk&#217;3h           > 58 6B D9 33 68 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000026833D969B0, 16 bytes long.
 Data: <0k&#217;3h           > 30 6B D9 33 68 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000026833D95A60, 16 bytes long.
 Data: < k&#217;3h           > 08 6B D9 33 68 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000026833D968C0, 16 bytes long.
 Data: <&#224;j&#217;3h           > E0 6A D9 33 68 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000026833D96230, 16 bytes long.
 Data: <&#184;j&#217;3h           > B8 6A D9 33 68 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000026833D95E70, 16 bytes long.
 Data: < j&#217;3h           > 90 6A D9 33 68 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000026833D95BA0, 16 bytes long.
 Data: < P&#217;3h           > 80 50 D9 33 68 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000026833D95080, 40 bytes long.
 Data: <&#160;[&#217;3h   &#160;&#142;&#161;5h   > A0 5B D9 33 68 02 00 00 A0 8E A1 35 68 02 00 00 
{261} normal block at 0x0000026833D96690, 16 bytes long.
 Data: <pj&#217;3h           > 70 6A D9 33 68 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000026833D96050, 16 bytes long.
 Data: <Hj&#217;3h           > 48 6A D9 33 68 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000026833D90570, 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 0x0000026833D965F0, 16 bytes long.
 Data: < j&#217;3h           > 20 6A D9 33 68 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000026833D96A20, 992 bytes long.
 Data: <&#240;e&#217;3h   p &#217;3h   > F0 65 D9 33 68 02 00 00 70 05 D9 33 68 02 00 00 
{93} normal block at 0x0000026833D900F0, 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 0x0000026833D8D620, 16 bytes long.
 Data: <PU&#217;3h           > 50 55 D9 33 68 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000026833D95550, 40 bytes long.
 Data: < &#214;&#216;3h   &#240; &#217;3h   > 20 D6 D8 33 68 02 00 00 F0 00 D9 33 68 02 00 00 
{70} normal block at 0x0000026833D8E390, 16 bytes long.
 Data: < &#234;h_&#247;           > 80 EA 68 5F F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000026833D8DA80, 16 bytes long.
 Data: <@&#233;h_&#247;           > 40 E9 68 5F F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000026833D8E2A0, 16 bytes long.
 Data: <&#248;We_&#247;           > F8 57 65 5F F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000026833D8D440, 16 bytes long.
 Data: <&#216;We_&#247;           > D8 57 65 5F F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000026833D8D990, 16 bytes long.
 Data: <P e_&#247;           > 50 04 65 5F F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000026833D8D710, 16 bytes long.
 Data: <0 e_&#247;           > 30 04 65 5F F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000026833D8E020, 16 bytes long.
 Data: <&#224; e_&#247;           > E0 02 65 5F F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000026833D8DDF0, 16 bytes long.
 Data: <  e_&#247;           > 10 04 65 5F F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000026833D8E250, 16 bytes long.
 Data: <p e_&#247;           > 70 04 65 5F F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000026833D8DBC0, 16 bytes long.
 Data: < &#192;c_&#247;           > 18 C0 63 5F F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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