Task 38617871

Name p38_2_A19_A31_r0_1-QUICO_ATM_GAFF2_NAGL_p38_2-2-6-RND1090_0
Workunit 31569456
Created 18 Apr 2026, 8:05:45 UTC
Sent 18 Apr 2026, 8:05:53 UTC
Report deadline 23 Apr 2026, 8:05:53 UTC
Received 18 Apr 2026, 16:56:46 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 639302
Run time 5 hours 20 min 51 sec
CPU time 4 hours 58 min 52 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 9,739.27 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 677.89 MB
Peak swap size 6.82 GB
Peak disk usage 3.81 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
13:36:41 (7364): wrapper (7.9.26016): starting
13:36:41 (7364): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A19_A31_0.pdb
QB_A19_A31_0.xml
QB_A19_A31.inpcrd
QB_A19_A31_input.yaml
QB_A19_A31.pdb
QB_A19_A31.prmtop
QB_A19_A31_sys.xml
run.bat
run.sh
13:36:42 (7364): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:36:42 (7364): 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
18:56:27 (7364): C:/Windows/system32/cmd.exe exited; CPU time 17932.250000
18:56:27 (7364): 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: 273620133 bytes.
Dumping objects ->
{3835276} normal block at 0x000002205A361640, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835265} normal block at 0x000002205A360DF0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835254} normal block at 0x000002205A360FB0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835243} normal block at 0x000002205A360AE0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835232} normal block at 0x000002205A360D80, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835201} normal block at 0x000002205A452650, 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) : {3835188} normal block at 0x00000220587A79D0, 8 bytes long.
 Data: <  wX    > 00 00 77 58 20 02 00 00 
{3833947} normal block at 0x00000220587A81A0, 8 bytes long.
 Data: <`)NZ    > 60 29 4E 5A 20 02 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x00000220587B22D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002205879B9C0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x00000220587B3950, 16 bytes long.
 Data: <&#248;E{X            > F8 45 7B 58 20 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000220587B3900, 16 bytes long.
 Data: <&#208;E{X            > D0 45 7B 58 20 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000220587AD5C0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x00000220587B3720, 16 bytes long.
 Data: <&#168;E{X            > A8 45 7B 58 20 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000220587B3680, 16 bytes long.
 Data: < E{X            > 80 45 7B 58 20 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000220587B35E0, 16 bytes long.
 Data: <XE{X            > 58 45 7B 58 20 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000220587B33B0, 16 bytes long.
 Data: <0E{X            > 30 45 7B 58 20 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000220587AC530, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x00000220587B3360, 16 bytes long.
 Data: <&#168;1{X            > A8 31 7B 58 20 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000220587AD800, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x00000220587B3310, 16 bytes long.
 Data: < 1{X            > 80 31 7B 58 20 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000220587B3590, 16 bytes long.
 Data: <X1{X            > 58 31 7B 58 20 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000220587B3630, 16 bytes long.
 Data: <01{X            > 30 31 7B 58 20 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000220587B4170, 16 bytes long.
 Data: < 1{X            > 08 31 7B 58 20 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000220587B3540, 16 bytes long.
 Data: <&#224;0{X            > E0 30 7B 58 20 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000220587B3B30, 16 bytes long.
 Data: <&#184;0{X            > B8 30 7B 58 20 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000220587AE4C0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x00000220587B34F0, 16 bytes long.
 Data: < 0{X            > 90 30 7B 58 20 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000220587B3090, 320 bytes long.
 Data: <&#240;4{X    &#192;&#228;zX    > F0 34 7B 58 20 02 00 00 C0 E4 7A 58 20 02 00 00 
{269} normal block at 0x00000220587B4120, 16 bytes long.
 Data: < E{X            > 10 45 7B 58 20 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000220587B38B0, 16 bytes long.
 Data: <&#232;D{X            > E8 44 7B 58 20 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000220587AD7A0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x00000220587B40D0, 16 bytes long.
 Data: <&#192;D{X            > C0 44 7B 58 20 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000220587AE040, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x00000220587B3A90, 16 bytes long.
 Data: < D{X            > 08 44 7B 58 20 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000220587B4260, 16 bytes long.
 Data: <&#224;C{X            > E0 43 7B 58 20 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000220587B4030, 16 bytes long.
 Data: <&#184;C{X            > B8 43 7B 58 20 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000220587B3FE0, 16 bytes long.
 Data: < C{X            > 90 43 7B 58 20 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000220587B3DB0, 16 bytes long.
 Data: <hC{X            > 68 43 7B 58 20 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000220587B39F0, 16 bytes long.
 Data: <@C{X            > 40 43 7B 58 20 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000220587B3EF0, 16 bytes long.
 Data: < &#194;zX            > 90 C2 7A 58 20 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000220587AC290, 40 bytes long.
 Data: <&#240;>{X    P&EZ    > F0 3E 7B 58 20 02 00 00 50 26 45 5A 20 02 00 00 
{255} normal block at 0x00000220587B34A0, 16 bytes long.
 Data: < C{X            > 20 43 7B 58 20 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000220587B3450, 16 bytes long.
 Data: <&#248;B{X            > F8 42 7B 58 20 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x00000220587ADDA0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x00000220587B3400, 16 bytes long.
 Data: <&#208;B{X            > D0 42 7B 58 20 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x00000220587B42D0, 992 bytes long.
 Data: < 4{X    &#160;&#221;zX    > 00 34 7B 58 20 02 00 00 A0 DD 7A 58 20 02 00 00 
{87} normal block at 0x00000220587ADE00, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x00000220587A7AC0, 16 bytes long.
 Data: <P&#196;zX            > 50 C4 7A 58 20 02 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x00000220587AC450, 40 bytes long.
 Data: <&#192;zzX     &#222;zX    > C0 7A 7A 58 20 02 00 00 00 DE 7A 58 20 02 00 00 
{64} normal block at 0x00000220587A7930, 16 bytes long.
 Data: < &#234;O &#247;           > 80 EA 4F 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000220587A7660, 16 bytes long.
 Data: <@&#233;O &#247;           > 40 E9 4F 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000220587A7ED0, 16 bytes long.
 Data: <&#248;WL &#247;           > F8 57 4C 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000220587A8010, 16 bytes long.
 Data: <&#216;WL &#247;           > D8 57 4C 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000220587A80B0, 16 bytes long.
 Data: <P L &#247;           > 50 04 4C 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000220587A72F0, 16 bytes long.
 Data: <0 L &#247;           > 30 04 4C 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000220587A8100, 16 bytes long.
 Data: <&#224; L &#247;           > E0 02 4C 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000220587A78E0, 16 bytes long.
 Data: <  L &#247;           > 10 04 4C 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000220587A73E0, 16 bytes long.
 Data: <p L &#247;           > 70 04 4C 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x00000220587A8060, 16 bytes long.
 Data: < &#192;J &#247;           > 18 C0 4A 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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