Task 38621702

Name p38_2_A27_A18_r0_5-QUICO_ATM_OpenFF_NAGL_p38_2-2-6-RND3463_0
Workunit 31572564
Created 20 Apr 2026, 10:56:33 UTC
Sent 20 Apr 2026, 10:56:39 UTC
Report deadline 25 Apr 2026, 10:56:39 UTC
Received 21 Apr 2026, 10:45:18 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 644191
Run time 6 hours 36 min 6 sec
CPU time 6 hours 33 min 32 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 5,721.73 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 652.33 MB
Peak swap size 3.69 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
06:09:50 (17460): wrapper (7.9.26016): starting
06:09:50 (17460): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A18_0.pdb
QB_A27_A18_0.xml
QB_A27_A18.inpcrd
QB_A27_A18_input.yaml
QB_A27_A18.pdb
QB_A27_A18.prmtop
QB_A27_A18_sys.xml
run.bat
run.sh
06:09:51 (17460): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:09:51 (17460): 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\2\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\2\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
12:45:02 (17460): C:/Windows/system32/cmd.exe exited; CPU time 23612.031250
12:45:02 (17460): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 319790493 bytes.
Dumping objects ->
{3835298} normal block at 0x0000020FD5D15220, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835287} normal block at 0x0000020FD5D15920, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835276} normal block at 0x0000020FD5D15680, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835265} normal block at 0x0000020FD5D15530, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835254} normal block at 0x0000020FD5D15610, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835223} normal block at 0x0000020FD7974F70, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835212} normal block at 0x0000020FD79D47B0, 235 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) : {3835209} normal block at 0x0000020FD5D0DA80, 8 bytes long.
 Data: <  &#206;&#213;    > 00 00 CE D5 0F 02 00 00 
{3834587} normal block at 0x0000020FD5D14F10, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x0000020FD5D0E110, 8 bytes long.
 Data: < I&#160;&#215;    > 90 49 A0 D7 0F 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000020FD5D01910, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000020FD5D02090, 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 0x0000020FD5D15F70, 16 bytes long.
 Data: < q&#209;&#213;            > 18 71 D1 D5 0F 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000020FD5D15F20, 16 bytes long.
 Data: <&#240;p&#209;&#213;            > F0 70 D1 D5 0F 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000020FD5D0FCF0, 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 0x0000020FD5D16790, 16 bytes long.
 Data: <&#200;p&#209;&#213;            > C8 70 D1 D5 0F 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000020FD5D165B0, 16 bytes long.
 Data: <&#160;p&#209;&#213;            > A0 70 D1 D5 0F 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000020FD5D16970, 16 bytes long.
 Data: <xp&#209;&#213;            > 78 70 D1 D5 0F 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000020FD5D16880, 16 bytes long.
 Data: <Pp&#209;&#213;            > 50 70 D1 D5 0F 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000020FD5D15290, 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 0x0000020FD5D168D0, 16 bytes long.
 Data: <x-&#208;&#213;            > 78 2D D0 D5 0F 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000020FD5D10050, 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 0x0000020FD5D166A0, 16 bytes long.
 Data: <P-&#208;&#213;            > 50 2D D0 D5 0F 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000020FD5D15E80, 16 bytes long.
 Data: <(-&#208;&#213;            > 28 2D D0 D5 0F 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000020FD5D16BF0, 16 bytes long.
 Data: < -&#208;&#213;            > 00 2D D0 D5 0F 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000020FD5D16560, 16 bytes long.
 Data: <&#216;,&#208;&#213;            > D8 2C D0 D5 0F 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000020FD5D16510, 16 bytes long.
 Data: <&#176;,&#208;&#213;            > B0 2C D0 D5 0F 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000020FD5D160B0, 16 bytes long.
 Data: < ,&#208;&#213;            > 88 2C D0 D5 0F 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000020FD5D0FF90, 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 0x0000020FD5D16D80, 16 bytes long.
 Data: <`,&#208;&#213;            > 60 2C D0 D5 0F 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000020FD5D02C60, 320 bytes long.
 Data: < m&#209;&#213;     &#255;&#208;&#213;    > 80 6D D1 D5 0F 02 00 00 90 FF D0 D5 0F 02 00 00 
{275} normal block at 0x0000020FD5D164C0, 16 bytes long.
 Data: <0p&#209;&#213;            > 30 70 D1 D5 0F 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000020FD5D16CE0, 16 bytes long.
 Data: < p&#209;&#213;            > 08 70 D1 D5 0F 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000020FD5D0FBD0, 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 0x0000020FD5D16420, 16 bytes long.
 Data: <&#224;o&#209;&#213;            > E0 6F D1 D5 0F 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000020FD5D0FC30, 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 0x0000020FD5D163D0, 16 bytes long.
 Data: <(o&#209;&#213;            > 28 6F D1 D5 0F 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000020FD5D16330, 16 bytes long.
 Data: < o&#209;&#213;            > 00 6F D1 D5 0F 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000020FD5D16C90, 16 bytes long.
 Data: <&#216;n&#209;&#213;            > D8 6E D1 D5 0F 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000020FD5D16A10, 16 bytes long.
 Data: <&#176;n&#209;&#213;            > B0 6E D1 D5 0F 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000020FD5D16BA0, 16 bytes long.
 Data: < n&#209;&#213;            > 88 6E D1 D5 0F 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000020FD5D16C40, 16 bytes long.
 Data: <`n&#209;&#213;            > 60 6E D1 D5 0F 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000020FD5D16380, 16 bytes long.
 Data: <&#208;W&#209;&#213;            > D0 57 D1 D5 0F 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000020FD5D157D0, 40 bytes long.
 Data: < c&#209;&#213;    pO&#151;&#215;    > 80 63 D1 D5 0F 02 00 00 70 4F 97 D7 0F 02 00 00 
{261} normal block at 0x0000020FD5D16920, 16 bytes long.
 Data: <@n&#209;&#213;            > 40 6E D1 D5 0F 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000020FD5D15ED0, 16 bytes long.
 Data: < n&#209;&#213;            > 18 6E D1 D5 0F 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000020FD5D102F0, 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 0x0000020FD5D16150, 16 bytes long.
 Data: <&#240;m&#209;&#213;            > F0 6D D1 D5 0F 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000020FD5D16DF0, 992 bytes long.
 Data: <Pa&#209;&#213;    &#240; &#209;&#213;    > 50 61 D1 D5 0F 02 00 00 F0 02 D1 D5 0F 02 00 00 
{93} normal block at 0x0000020FD5D0FB10, 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 0x0000020FD5D0E200, 16 bytes long.
 Data: < &#227;&#207;&#213;            > 10 E3 CF D5 0F 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000020FD5CFE310, 40 bytes long.
 Data: < &#226;&#208;&#213;     &#251;&#208;&#213;    > 00 E2 D0 D5 0F 02 00 00 10 FB D0 D5 0F 02 00 00 
{70} normal block at 0x0000020FD5D0E340, 16 bytes long.
 Data: < &#234;&#169;&#183;&#247;           > 80 EA A9 B7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000020FD5D0DDA0, 16 bytes long.
 Data: <@&#233;&#169;&#183;&#247;           > 40 E9 A9 B7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000020FD5D0D850, 16 bytes long.
 Data: <&#248;W&#166;&#183;&#247;           > F8 57 A6 B7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000020FD5D0E020, 16 bytes long.
 Data: <&#216;W&#166;&#183;&#247;           > D8 57 A6 B7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000020FD5D0D9E0, 16 bytes long.
 Data: <P &#166;&#183;&#247;           > 50 04 A6 B7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000020FD5D0DEE0, 16 bytes long.
 Data: <0 &#166;&#183;&#247;           > 30 04 A6 B7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000020FD5D0E2A0, 16 bytes long.
 Data: <&#224; &#166;&#183;&#247;           > E0 02 A6 B7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000020FD5D0E070, 16 bytes long.
 Data: <  &#166;&#183;&#247;           > 10 04 A6 B7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000020FD5D0D7B0, 16 bytes long.
 Data: <p &#166;&#183;&#247;           > 70 04 A6 B7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000020FD5D0DFD0, 16 bytes long.
 Data: < &#192;&#164;&#183;&#247;           > 18 C0 A4 B7 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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