Task 38622723

Name p38_2_A08_A20_r0_5-QUICO_ATM_OpenFF_NAGL_p38_2-4-6-RND3819_0
Workunit 31573438
Created 20 Apr 2026, 22:16:59 UTC
Sent 20 Apr 2026, 22:17:03 UTC
Report deadline 25 Apr 2026, 22:17:03 UTC
Received 21 Apr 2026, 5:28:46 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 629577
Run time 2 hours 43 min 41 sec
CPU time 2 hours 39 min 40 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 53,463.85 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 726.00 MB
Peak swap size 9.98 GB
Peak disk usage 3.92 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
22:45:39 (38808): wrapper (7.9.26016): starting
22:45:39 (38808): 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
22:45:40 (38808): Library/usr/bin/tar.exe exited; CPU time 0.015625
22:45:40 (38808): 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
01:28:16 (38808): C:/Windows/system32/cmd.exe exited; CPU time 9580.265625
01:28:16 (38808): 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: 207525271 bytes.
Dumping objects ->
{3835547} normal block at 0x00000232D6C181D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835536} normal block at 0x00000232D6C18160, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835525} normal block at 0x00000232D6C180F0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835514} normal block at 0x00000232D6C18010, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835503} normal block at 0x00000232D6C17FA0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835472} normal block at 0x00000232D8A78820, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835461} normal block at 0x00000232D8A92040, 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) : {3835458} normal block at 0x00000232D6C10010, 8 bytes long.
 Data: <  &#186;&#214;2   > 00 00 BA D6 32 02 00 00 
{3834685} normal block at 0x00000232D8A91960, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x00000232D6C10F60, 8 bytes long.
 Data: <p&#233;&#206;&#214;2   > 70 E9 CE D6 32 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x00000232D6C03340, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000232D6C03940, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x00000232D6C183F0, 16 bytes long.
 Data: <8&#150;&#193;&#214;2           > 38 96 C1 D6 32 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000232D6C186C0, 16 bytes long.
 Data: < &#150;&#193;&#214;2           > 10 96 C1 D6 32 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000232D6C13000, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x00000232D6C18DF0, 16 bytes long.
 Data: <&#232;&#149;&#193;&#214;2           > E8 95 C1 D6 32 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000232D6C18D50, 16 bytes long.
 Data: <&#192;&#149;&#193;&#214;2           > C0 95 C1 D6 32 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000232D6C18350, 16 bytes long.
 Data: < &#149;&#193;&#214;2           > 98 95 C1 D6 32 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000232D6C18E90, 16 bytes long.
 Data: <p&#149;&#193;&#214;2           > 70 95 C1 D6 32 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000232D6C17BB0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x00000232D6C19020, 16 bytes long.
 Data: <H &#192;&#214;2           > 48 1B C0 D6 32 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000232D6C12EE0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x00000232D6C19200, 16 bytes long.
 Data: <  &#192;&#214;2           > 20 1B C0 D6 32 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000232D6C185D0, 16 bytes long.
 Data: <&#248; &#192;&#214;2           > F8 1A C0 D6 32 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000232D6C18B70, 16 bytes long.
 Data: <&#208; &#192;&#214;2           > D0 1A C0 D6 32 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000232D6C19070, 16 bytes long.
 Data: <&#168; &#192;&#214;2           > A8 1A C0 D6 32 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000232D6C18670, 16 bytes long.
 Data: <  &#192;&#214;2           > 80 1A C0 D6 32 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000232D6C18FD0, 16 bytes long.
 Data: <X &#192;&#214;2           > 58 1A C0 D6 32 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000232D6C12BE0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x00000232D6C188A0, 16 bytes long.
 Data: <0 &#192;&#214;2           > 30 1A C0 D6 32 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000232D6C01A30, 320 bytes long.
 Data: <&#160; &#193;&#214;2   &#224;+&#193;&#214;2   > A0 88 C1 D6 32 02 00 00 E0 2B C1 D6 32 02 00 00 
{277} normal block at 0x00000232D6C18490, 16 bytes long.
 Data: <P&#149;&#193;&#214;2           > 50 95 C1 D6 32 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000232D6C18C60, 16 bytes long.
 Data: <(&#149;&#193;&#214;2           > 28 95 C1 D6 32 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000232D6C12820, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x00000232D6C184E0, 16 bytes long.
 Data: < &#149;&#193;&#214;2           > 00 95 C1 D6 32 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000232D6C13240, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x00000232D6C18850, 16 bytes long.
 Data: <H&#148;&#193;&#214;2           > 48 94 C1 D6 32 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000232D6C183A0, 16 bytes long.
 Data: < &#148;&#193;&#214;2           > 20 94 C1 D6 32 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000232D6C18440, 16 bytes long.
 Data: <&#248;&#147;&#193;&#214;2           > F8 93 C1 D6 32 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000232D6C18D00, 16 bytes long.
 Data: <&#208;&#147;&#193;&#214;2           > D0 93 C1 D6 32 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000232D6C18800, 16 bytes long.
 Data: <&#168;&#147;&#193;&#214;2           > A8 93 C1 D6 32 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000232D6C18CB0, 16 bytes long.
 Data: < &#147;&#193;&#214;2           > 80 93 C1 D6 32 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000232D6C18A30, 16 bytes long.
 Data: <@&#130;&#193;&#214;2           > 40 82 C1 D6 32 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000232D6C18240, 40 bytes long.
 Data: <0&#138;&#193;&#214;2     &#167;&#216;2   > 30 8A C1 D6 32 02 00 00 20 88 A7 D8 32 02 00 00 
{263} normal block at 0x00000232D6C18710, 16 bytes long.
 Data: <`&#147;&#193;&#214;2           > 60 93 C1 D6 32 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000232D6C18F30, 16 bytes long.
 Data: <8&#147;&#193;&#214;2           > 38 93 C1 D6 32 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000232D6C12FA0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x00000232D6C188F0, 16 bytes long.
 Data: < &#147;&#193;&#214;2           > 10 93 C1 D6 32 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000232D6C19310, 992 bytes long.
 Data: <&#240; &#193;&#214;2   &#160;/&#193;&#214;2   > F0 88 C1 D6 32 02 00 00 A0 2F C1 D6 32 02 00 00 
{95} normal block at 0x00000232D6C12E20, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x00000232D6C10E70, 16 bytes long.
 Data: <p$&#192;&#214;2           > 70 24 C0 D6 32 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x00000232D6C02470, 40 bytes long.
 Data: <p &#193;&#214;2    .&#193;&#214;2   > 70 0E C1 D6 32 02 00 00 20 2E C1 D6 32 02 00 00 
{72} normal block at 0x00000232D6C108D0, 16 bytes long.
 Data: < &#234;2y&#246;           > 80 EA 32 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000232D6C106F0, 16 bytes long.
 Data: <@&#233;2y&#246;           > 40 E9 32 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000232D6C10C90, 16 bytes long.
 Data: <&#248;W/y&#246;           > F8 57 2F 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000232D6C10830, 16 bytes long.
 Data: <&#216;W/y&#246;           > D8 57 2F 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000232D6C10B50, 16 bytes long.
 Data: <P /y&#246;           > 50 04 2F 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000232D6C10BA0, 16 bytes long.
 Data: <0 /y&#246;           > 30 04 2F 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000232D6C10790, 16 bytes long.
 Data: <&#224; /y&#246;           > E0 02 2F 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000232D6C10740, 16 bytes long.
 Data: <  /y&#246;           > 10 04 2F 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000232D6C10BF0, 16 bytes long.
 Data: <p /y&#246;           > 70 04 2F 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000232D6C10290, 16 bytes long.
 Data: < &#192;-y&#246;           > 18 C0 2D 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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