Task 38600219

Name p38_A23_A28_r0_5-QUICO_ATM_GAFF2_NAGL_p38-3-6-RND1230_1
Workunit 31554969
Created 9 Apr 2026, 1:20:55 UTC
Sent 9 Apr 2026, 1:21:01 UTC
Report deadline 14 Apr 2026, 1:21:01 UTC
Received 9 Apr 2026, 12:20:05 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649732
Run time 3 hours 45 min 58 sec
CPU time 3 hours 45 min 58 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 54,075.75 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 687.11 MB
Peak swap size 7.00 GB
Peak disk usage 3.24 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
04:29:43 (25320): wrapper (7.9.26016): starting
04:29:43 (25320): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A23_A28_0.pdb
QB_A23_A28_0.xml
QB_A23_A28.inpcrd
QB_A23_A28_input.yaml
QB_A23_A28.pdb
QB_A23_A28.prmtop
QB_A23_A28_sys.xml
run.bat
run.sh
04:29:44 (25320): Library/usr/bin/tar.exe exited; CPU time 0.015625
04:29:44 (25320): 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: Exiting with failure status due to previous errors
08:14:51 (25320): C:/Windows/system32/cmd.exe exited; CPU time 13558.296875
08:14:51 (25320): 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: 224313231 bytes.
Dumping objects ->
{3835183} normal block at 0x0000022C8E2C5EC0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835172} normal block at 0x0000022C8E2C5AD0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835161} normal block at 0x0000022C8E2C5750, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835150} normal block at 0x0000022C8E2C5360, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835139} normal block at 0x0000022C8E2C5E50, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835108} normal block at 0x0000022C8FF2B3C0, 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) : {3835095} normal block at 0x0000022C8E2959B0, 8 bytes long.
 Data: <  '&#142;,   > 00 00 27 8E 2C 02 00 00 
{3833945} normal block at 0x0000022C8E295AF0, 8 bytes long.
 Data: <`&#158;/&#142;,   > 60 9E 2F 8E 2C 02 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x0000022C8E29F830, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000022C8E28ADC0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x0000022C8E2A0B90, 16 bytes long.
 Data: <h/*&#142;,           > 68 2F 2A 8E 2C 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000022C8E2A1180, 16 bytes long.
 Data: <@/*&#142;,           > 40 2F 2A 8E 2C 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000022C8E29B780, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x0000022C8E2A0B40, 16 bytes long.
 Data: < /*&#142;,           > 18 2F 2A 8E 2C 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000022C8E2A0E60, 16 bytes long.
 Data: <&#240;.*&#142;,           > F0 2E 2A 8E 2C 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000022C8E2A0AF0, 16 bytes long.
 Data: <&#200;.*&#142;,           > C8 2E 2A 8E 2C 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000022C8E2A09B0, 16 bytes long.
 Data: <&#160;.*&#142;,           > A0 2E 2A 8E 2C 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000022C8E29A4F0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x0000022C8E2A1360, 16 bytes long.
 Data: <8&#186;(&#142;,           > 38 BA 28 8E 2C 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000022C8E29BF60, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x0000022C8E2A0E10, 16 bytes long.
 Data: < &#186;(&#142;,           > 10 BA 28 8E 2C 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000022C8E2A1270, 16 bytes long.
 Data: <&#232;&#185;(&#142;,           > E8 B9 28 8E 2C 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000022C8E2A15E0, 16 bytes long.
 Data: <&#192;&#185;(&#142;,           > C0 B9 28 8E 2C 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000022C8E2A1220, 16 bytes long.
 Data: < &#185;(&#142;,           > 98 B9 28 8E 2C 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000022C8E2A1130, 16 bytes long.
 Data: <p&#185;(&#142;,           > 70 B9 28 8E 2C 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000022C8E2A0A50, 16 bytes long.
 Data: <H&#185;(&#142;,           > 48 B9 28 8E 2C 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000022C8E29B720, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x0000022C8E2A0960, 16 bytes long.
 Data: < &#185;(&#142;,           > 20 B9 28 8E 2C 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000022C8E28B920, 320 bytes long.
 Data: <`	*&#142;,    &#183;)&#142;,   > 60 09 2A 8E 2C 02 00 00 20 B7 29 8E 2C 02 00 00 
{268} normal block at 0x0000022C8E2A0C80, 16 bytes long.
 Data: < .*&#142;,           > 80 2E 2A 8E 2C 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000022C8E2A08C0, 16 bytes long.
 Data: <X.*&#142;,           > 58 2E 2A 8E 2C 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000022C8E29C4A0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x0000022C8E2A1310, 16 bytes long.
 Data: <0.*&#142;,           > 30 2E 2A 8E 2C 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000022C8E29B6C0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x0000022C8E2A14A0, 16 bytes long.
 Data: <x-*&#142;,           > 78 2D 2A 8E 2C 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000022C8E2A0DC0, 16 bytes long.
 Data: <P-*&#142;,           > 50 2D 2A 8E 2C 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000022C8E2A1040, 16 bytes long.
 Data: <(-*&#142;,           > 28 2D 2A 8E 2C 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000022C8E2A12C0, 16 bytes long.
 Data: < -*&#142;,           > 00 2D 2A 8E 2C 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000022C8E2A1720, 16 bytes long.
 Data: <&#216;,*&#142;,           > D8 2C 2A 8E 2C 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000022C8E2A0870, 16 bytes long.
 Data: <&#176;,*&#142;,           > B0 2C 2A 8E 2C 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000022C8E2A17C0, 16 bytes long.
 Data: < &#160;)&#142;,           > 90 A0 29 8E 2C 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000022C8E29A090, 40 bytes long.
 Data: <&#192; *&#142;,   &#192;&#179;&#242; ,   > C0 17 2A 8E 2C 02 00 00 C0 B3 F2 8F 2C 02 00 00 
{254} normal block at 0x0000022C8E2A0AA0, 16 bytes long.
 Data: < ,*&#142;,           > 90 2C 2A 8E 2C 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000022C8E2A0D70, 16 bytes long.
 Data: <h,*&#142;,           > 68 2C 2A 8E 2C 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000022C8E29C380, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x0000022C8E2A1590, 16 bytes long.
 Data: <@,*&#142;,           > 40 2C 2A 8E 2C 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x0000022C8E2A2C40, 992 bytes long.
 Data: <  *&#142;,    &#195;)&#142;,   > 90 15 2A 8E 2C 02 00 00 80 C3 29 8E 2C 02 00 00 
{86} normal block at 0x0000022C8E29C3E0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x0000022C8E295FA0, 16 bytes long.
 Data: <p&#161;)&#142;,           > 70 A1 29 8E 2C 02 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x0000022C8E29A170, 40 bytes long.
 Data: <&#160;_)&#142;,   &#224;&#195;)&#142;,   > A0 5F 29 8E 2C 02 00 00 E0 C3 29 8E 2C 02 00 00 
{63} normal block at 0x0000022C8E296220, 16 bytes long.
 Data: < &#234;g2&#247;           > 80 EA 67 32 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000022C8E2960E0, 16 bytes long.
 Data: <@&#233;g2&#247;           > 40 E9 67 32 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000022C8E295E60, 16 bytes long.
 Data: <&#248;Wd2&#247;           > F8 57 64 32 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000022C8E296180, 16 bytes long.
 Data: <&#216;Wd2&#247;           > D8 57 64 32 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000022C8E295DC0, 16 bytes long.
 Data: <P d2&#247;           > 50 04 64 32 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000022C8E295D20, 16 bytes long.
 Data: <0 d2&#247;           > 30 04 64 32 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000022C8E2955A0, 16 bytes long.
 Data: <&#224; d2&#247;           > E0 02 64 32 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000022C8E295500, 16 bytes long.
 Data: <  d2&#247;           > 10 04 64 32 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000022C8E295410, 16 bytes long.
 Data: <p d2&#247;           > 70 04 64 32 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x0000022C8E295730, 16 bytes long.
 Data: < &#192;b2&#247;           > 18 C0 62 32 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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