Task 38619260

Name p38_2_A24_A31_r0_5-QUICO_ATM_GAFF2_NAGL_p38_2-3-6-RND9962_1
Workunit 31570642
Created 18 Apr 2026, 20:12:34 UTC
Sent 18 Apr 2026, 20:12:39 UTC
Report deadline 23 Apr 2026, 20:12:39 UTC
Received 19 Apr 2026, 1:22:37 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652093
Run time 4 hours 5 min 34 sec
CPU time 4 hours 5 min 34 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 26,736.60 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 727.05 MB
Peak swap size 24.94 GB
Peak disk usage 3.06 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
23:26:46 (10396): wrapper (7.9.26016): starting
23:26:46 (10396): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A31_0.pdb
QB_A24_A31_0.xml
QB_A24_A31.inpcrd
QB_A24_A31_input.yaml
QB_A24_A31.pdb
QB_A24_A31.prmtop
QB_A24_A31_sys.xml
run.bat
run.sh
23:26:47 (10396): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:26:47 (10396): 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\8\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\8\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
03:22:15 (10396): C:/Windows/system32/cmd.exe exited; CPU time 14734.656250
03:22:15 (10396): 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: 227330057 bytes.
Dumping objects ->
{3835264} normal block at 0x000001B233F78480, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835253} normal block at 0x000001B2320258D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835242} normal block at 0x000001B2320257F0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835231} normal block at 0x000001B232025780, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835220} normal block at 0x000001B232025CC0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835189} normal block at 0x000001B233F29080, 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) : {3835176} normal block at 0x000001B23201A710, 8 bytes long.
 Data: <  &#249;1    > 00 00 F9 31 B2 01 00 00 
{3833959} normal block at 0x000001B232019D10, 8 bytes long.
 Data: < P 2    > 00 50 02 32 B2 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001B232011880, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001B23200CC50, 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 0x000001B232025F00, 16 bytes long.
 Data: < q 2            > 98 71 02 32 B2 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001B232026040, 16 bytes long.
 Data: <pq 2            > 70 71 02 32 B2 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001B232020730, 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 0x000001B232026AE0, 16 bytes long.
 Data: <Hq 2            > 48 71 02 32 B2 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001B2320267C0, 16 bytes long.
 Data: < q 2            > 20 71 02 32 B2 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001B232026A90, 16 bytes long.
 Data: <&#248;p 2            > F8 70 02 32 B2 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001B232026450, 16 bytes long.
 Data: <&#208;p 2            > D0 70 02 32 B2 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001B2320259B0, 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 0x000001B232026A40, 16 bytes long.
 Data: <&#232;&#219; 2            > E8 DB 00 32 B2 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001B232020910, 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 0x000001B2320269A0, 16 bytes long.
 Data: <&#192;&#219; 2            > C0 DB 00 32 B2 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001B2320269F0, 16 bytes long.
 Data: < &#219; 2            > 98 DB 00 32 B2 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001B232026220, 16 bytes long.
 Data: <p&#219; 2            > 70 DB 00 32 B2 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001B232026950, 16 bytes long.
 Data: <H&#219; 2            > 48 DB 00 32 B2 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001B232025FF0, 16 bytes long.
 Data: < &#219; 2            > 20 DB 00 32 B2 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001B232026770, 16 bytes long.
 Data: <&#248;&#218; 2            > F8 DA 00 32 B2 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001B232020310, 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 0x000001B232026360, 16 bytes long.
 Data: <&#208;&#218; 2            > D0 DA 00 32 B2 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001B23200DAD0, 320 bytes long.
 Data: <`c 2       2    > 60 63 02 32 B2 01 00 00 10 03 02 32 B2 01 00 00 
{275} normal block at 0x000001B232026B30, 16 bytes long.
 Data: <&#176;p 2            > B0 70 02 32 B2 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001B232026C20, 16 bytes long.
 Data: < p 2            > 88 70 02 32 B2 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001B232020250, 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 0x000001B232026900, 16 bytes long.
 Data: <`p 2            > 60 70 02 32 B2 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001B232020DF0, 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 0x000001B232026E00, 16 bytes long.
 Data: <&#168;o 2            > A8 6F 02 32 B2 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001B2320265E0, 16 bytes long.
 Data: < o 2            > 80 6F 02 32 B2 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001B232025FA0, 16 bytes long.
 Data: <Xo 2            > 58 6F 02 32 B2 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001B2320266D0, 16 bytes long.
 Data: <0o 2            > 30 6F 02 32 B2 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001B2320260E0, 16 bytes long.
 Data: < o 2            > 08 6F 02 32 B2 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001B232026680, 16 bytes long.
 Data: <&#224;n 2            > E0 6E 02 32 B2 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001B232026D60, 16 bytes long.
 Data: <&#160;V 2            > A0 56 02 32 B2 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001B2320256A0, 40 bytes long.
 Data: <`m 2      &#242;3    > 60 6D 02 32 B2 01 00 00 80 90 F2 33 B2 01 00 00 
{261} normal block at 0x000001B2320268B0, 16 bytes long.
 Data: <&#192;n 2            > C0 6E 02 32 B2 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001B232026310, 16 bytes long.
 Data: < n 2            > 98 6E 02 32 B2 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001B232020850, 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 0x000001B232026C70, 16 bytes long.
 Data: <pn 2            > 70 6E 02 32 B2 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001B232026E70, 992 bytes long.
 Data: <pl 2    P  2    > 70 6C 02 32 B2 01 00 00 50 08 02 32 B2 01 00 00 
{93} normal block at 0x000001B2320201F0, 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 0x000001B232019D60, 16 bytes long.
 Data: <&#208;  2            > D0 FF 01 32 B2 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001B23201FFD0, 40 bytes long.
 Data: <`&#157; 2    &#240;  2    > 60 9D 01 32 B2 01 00 00 F0 01 02 32 B2 01 00 00 
{70} normal block at 0x000001B23201A990, 16 bytes long.
 Data: < &#234;&#224;Q&#246;           > 80 EA E0 51 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001B23201A2B0, 16 bytes long.
 Data: <@&#233;&#224;Q&#246;           > 40 E9 E0 51 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001B23201AA80, 16 bytes long.
 Data: <&#248;W&#221;Q&#246;           > F8 57 DD 51 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001B23201A210, 16 bytes long.
 Data: <&#216;W&#221;Q&#246;           > D8 57 DD 51 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001B23201A670, 16 bytes long.
 Data: <P &#221;Q&#246;           > 50 04 DD 51 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001B23201A300, 16 bytes long.
 Data: <0 &#221;Q&#246;           > 30 04 DD 51 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001B23201A8A0, 16 bytes long.
 Data: <&#224; &#221;Q&#246;           > E0 02 DD 51 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001B23201A3F0, 16 bytes long.
 Data: <  &#221;Q&#246;           > 10 04 DD 51 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001B232019FE0, 16 bytes long.
 Data: <p &#221;Q&#246;           > 70 04 DD 51 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001B232019C20, 16 bytes long.
 Data: < &#192;&#219;Q&#246;           > 18 C0 DB 51 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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