Task 38608898

Name p38_A05_A34_r0_4-QUICO_ATM_OpenFF_p38-1-6-RND5366_0
Workunit 31562079
Created 14 Apr 2026, 19:21:38 UTC
Sent 14 Apr 2026, 19:22:39 UTC
Report deadline 19 Apr 2026, 19:22:39 UTC
Received 16 Apr 2026, 11:40:31 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 650743
Run time 12 hours 13 min 45 sec
CPU time 12 hours 13 min 45 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 33,860.73 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 743.11 MB
Peak swap size 12.99 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
16:34:35 (47044): wrapper (7.9.26016): starting
16:34:35 (47044): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A34_0.pdb
QB_A05_A34_0.xml
QB_A05_A34.inpcrd
QB_A05_A34_input.yaml
QB_A05_A34.pdb
QB_A05_A34.prmtop
QB_A05_A34_sys.xml
run.bat
run.sh
16:34:36 (47044): Library/usr/bin/tar.exe exited; CPU time 0.015625
16:34:36 (47044): 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
04:39:48 (47044): C:/Windows/system32/cmd.exe exited; CPU time 44025.375000
04:39:48 (47044): called boinc_finish(0)
0 bytes in 0 Free Blocks.
616 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: 1188010333 bytes.
Dumping objects ->
{3835609} normal block at 0x0000028843DF5460, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835598} normal block at 0x0000028843DF53F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835587} normal block at 0x0000028843DF5380, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835576} normal block at 0x0000028843DF5310, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835565} normal block at 0x0000028843DF52A0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835534} normal block at 0x0000028845BE81B0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835523} normal block at 0x0000028843E1AC40, 180 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) : {3835520} normal block at 0x0000028843DED9E0, 8 bytes long.
 Data: <  KD    > 00 00 4B 44 88 02 00 00 
{3834721} normal block at 0x0000028843E1AB50, 180 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 0x0000028843DEE2F0, 8 bytes long.
 Data: < B&#199;E    > 10 42 C7 45 88 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000028843DE10C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000028843DE24D0, 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 0x0000028843DF6C10, 16 bytes long.
 Data: <Hp&#223;C            > 48 70 DF 43 88 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000028843DF68A0, 16 bytes long.
 Data: < p&#223;C            > 20 70 DF 43 88 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000028843DF0160, 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 0x0000028843DF6BC0, 16 bytes long.
 Data: <&#248;o&#223;C            > F8 6F DF 43 88 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000028843DF6B70, 16 bytes long.
 Data: <&#208;o&#223;C            > D0 6F DF 43 88 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000028843DF65D0, 16 bytes long.
 Data: <&#168;o&#223;C            > A8 6F DF 43 88 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000028843DF5D60, 16 bytes long.
 Data: < o&#223;C            > 80 6F DF 43 88 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000028843DF5230, 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 0x0000028843DF6AD0, 16 bytes long.
 Data: <&#168;&#245;&#221;C            > A8 F5 DD 43 88 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000028843DF0520, 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 0x0000028843DF67B0, 16 bytes long.
 Data: < &#245;&#221;C            > 80 F5 DD 43 88 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000028843DF63F0, 16 bytes long.
 Data: <X&#245;&#221;C            > 58 F5 DD 43 88 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000028843DF5EA0, 16 bytes long.
 Data: <0&#245;&#221;C            > 30 F5 DD 43 88 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000028843DF5E00, 16 bytes long.
 Data: < &#245;&#221;C            > 08 F5 DD 43 88 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000028843DF6A30, 16 bytes long.
 Data: <&#224;&#244;&#221;C            > E0 F4 DD 43 88 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000028843DF6A80, 16 bytes long.
 Data: <&#184;&#244;&#221;C            > B8 F4 DD 43 88 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000028843DF0460, 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 0x0000028843DF6C60, 16 bytes long.
 Data: < &#244;&#221;C            > 90 F4 DD 43 88 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000028843DDF490, 320 bytes long.
 Data: <`l&#223;C    ` &#223;C    > 60 6C DF 43 88 02 00 00 60 04 DF 43 88 02 00 00 
{275} normal block at 0x0000028843DF6850, 16 bytes long.
 Data: <`o&#223;C            > 60 6F DF 43 88 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000028843DF64E0, 16 bytes long.
 Data: <8o&#223;C            > 38 6F DF 43 88 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000028843DEF920, 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 0x0000028843DF6940, 16 bytes long.
 Data: < o&#223;C            > 10 6F DF 43 88 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000028843DEFE00, 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 0x0000028843DF6800, 16 bytes long.
 Data: <Xn&#223;C            > 58 6E DF 43 88 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000028843DF6580, 16 bytes long.
 Data: <0n&#223;C            > 30 6E DF 43 88 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000028843DF66C0, 16 bytes long.
 Data: < n&#223;C            > 08 6E DF 43 88 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000028843DF6300, 16 bytes long.
 Data: <&#224;m&#223;C            > E0 6D DF 43 88 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000028843DF62B0, 16 bytes long.
 Data: <&#184;m&#223;C            > B8 6D DF 43 88 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000028843DF6490, 16 bytes long.
 Data: < m&#223;C            > 90 6D DF 43 88 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000028843DF5EF0, 16 bytes long.
 Data: <&#224;W&#223;C            > E0 57 DF 43 88 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000028843DF57E0, 40 bytes long.
 Data: <&#240;^&#223;C    &#176; &#190;E    > F0 5E DF 43 88 02 00 00 B0 81 BE 45 88 02 00 00 
{261} normal block at 0x0000028843DF6260, 16 bytes long.
 Data: <pm&#223;C            > 70 6D DF 43 88 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000028843DF6530, 16 bytes long.
 Data: <Hm&#223;C            > 48 6D DF 43 88 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000028843DF0220, 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 0x0000028843DF6170, 16 bytes long.
 Data: < m&#223;C            > 20 6D DF 43 88 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000028843DF6D20, 992 bytes long.
 Data: <pa&#223;C      &#223;C    > 70 61 DF 43 88 02 00 00 20 02 DF 43 88 02 00 00 
{93} normal block at 0x0000028843DEFFE0, 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 0x0000028843DEE430, 16 bytes long.
 Data: <@&#241;&#221;C            > 40 F1 DD 43 88 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000028843DDF140, 40 bytes long.
 Data: <0&#228;&#222;C    &#224;&#255;&#222;C    > 30 E4 DE 43 88 02 00 00 E0 FF DE 43 88 02 00 00 
{70} normal block at 0x0000028843DEDB20, 16 bytes long.
 Data: < &#234;_M&#246;           > 80 EA 5F 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000028843DEE250, 16 bytes long.
 Data: <@&#233;_M&#246;           > 40 E9 5F 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000028843DEE110, 16 bytes long.
 Data: <&#248;W\M&#246;           > F8 57 5C 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000028843DEDDA0, 16 bytes long.
 Data: <&#216;W\M&#246;           > D8 57 5C 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000028843DED620, 16 bytes long.
 Data: <P \M&#246;           > 50 04 5C 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000028843DEDF30, 16 bytes long.
 Data: <0 \M&#246;           > 30 04 5C 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000028843DED5D0, 16 bytes long.
 Data: <&#224; \M&#246;           > E0 02 5C 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000028843DEE520, 16 bytes long.
 Data: <  \M&#246;           > 10 04 5C 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000028843DEE1B0, 16 bytes long.
 Data: <p \M&#246;           > 70 04 5C 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000028843DEE4D0, 16 bytes long.
 Data: < &#192;ZM&#246;           > 18 C0 5A 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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