Task 38612790

Name p38_A12_A33_r0_4-QUICO_ATM_OpenFF_p38-4-6-RND1868_0
Workunit 31565361
Created 16 Apr 2026, 11:48:51 UTC
Sent 16 Apr 2026, 11:48:59 UTC
Report deadline 21 Apr 2026, 11:48:59 UTC
Received 17 Apr 2026, 10:48:46 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652044
Run time 7 hours 44 min 53 sec
CPU time 7 hours 3 min 26 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 33,168.44 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 696.41 MB
Peak swap size 12.95 GB
Peak disk usage 3.06 GB

Stderr output

<core_client_version>7.24.5</core_client_version>
<![CDATA[
<stderr_txt>
20:04:08 (10156): wrapper (7.9.26016): starting
20:04:08 (10156): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A33_0.pdb
QB_A12_A33_0.xml
QB_A12_A33.inpcrd
QB_A12_A33_input.yaml
QB_A12_A33.pdb
QB_A12_A33.prmtop
QB_A12_A33_sys.xml
run.bat
run.sh
20:04:10 (10156): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:04:10 (10156): 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\BOINC2\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\BOINC2\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
03:48:11 (10156): C:/Windows/system32/cmd.exe exited; CPU time 25406.984375
03:48:11 (10156): 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: 388176113 bytes.
Dumping objects ->
{3835282} normal block at 0x0000021DA22E6090, 48 bytes long.
 Data: <PATH=c:\programD> 50 41 54 48 3D 63 3A 5C 70 72 6F 67 72 61 6D 44 
{3835271} normal block at 0x0000021DA22E62C0, 48 bytes long.
 Data: <HOME=c:\programD> 48 4F 4D 45 3D 63 3A 5C 70 72 6F 67 72 61 6D 44 
{3835260} normal block at 0x0000021DA22E6BF0, 48 bytes long.
 Data: <TMP=c:\programDa> 54 4D 50 3D 63 3A 5C 70 72 6F 67 72 61 6D 44 61 
{3835249} normal block at 0x0000021DA22E6020, 48 bytes long.
 Data: <TEMP=c:\programD> 54 45 4D 50 3D 63 3A 5C 70 72 6F 67 72 61 6D 44 
{3835238} normal block at 0x0000021DA22E65D0, 48 bytes long.
 Data: <TMPDIR=c:\progra> 54 4D 50 44 49 52 3D 63 3A 5C 70 72 6F 67 72 61 
{3835207} normal block at 0x0000021DA224A800, 64 bytes long.
 Data: <PATH=c:\programD> 50 41 54 48 3D 63 3A 5C 70 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835194} normal block at 0x0000021DA0479FF0, 8 bytes long.
 Data: <  &#253;&#161;    > 00 00 FD A1 1D 02 00 00 
{3833953} normal block at 0x0000021DA0479EB0, 8 bytes long.
 Data: <&#224;&#230; &#162;    > E0 E6 1A A2 1D 02 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000021DA046EFE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000021DA047D410, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x0000021DA0482A10, 16 bytes long.
 Data: <H3H&#160;            > 48 33 48 A0 1D 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000021DA0482FB0, 16 bytes long.
 Data: < 3H&#160;            > 20 33 48 A0 1D 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000021DA047DB50, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x0000021DA0482D30, 16 bytes long.
 Data: <&#248;2H&#160;            > F8 32 48 A0 1D 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000021DA0482330, 16 bytes long.
 Data: <&#208;2H&#160;            > D0 32 48 A0 1D 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000021DA0482C90, 16 bytes long.
 Data: <&#168;2H&#160;            > A8 32 48 A0 1D 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000021DA04822E0, 16 bytes long.
 Data: < 2H&#160;            > 80 32 48 A0 1D 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000021DA047C2B0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x0000021DA0482BF0, 16 bytes long.
 Data: < &#174;F&#160;            > 88 AE 46 A0 1D 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000021DA047DE50, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x0000021DA04829C0, 16 bytes long.
 Data: <`&#174;F&#160;            > 60 AE 46 A0 1D 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000021DA0482920, 16 bytes long.
 Data: <8&#174;F&#160;            > 38 AE 46 A0 1D 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000021DA04820B0, 16 bytes long.
 Data: < &#174;F&#160;            > 10 AE 46 A0 1D 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000021DA0482EC0, 16 bytes long.
 Data: <&#232;&#173;F&#160;            > E8 AD 46 A0 1D 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000021DA0482830, 16 bytes long.
 Data: <&#192;&#173;F&#160;            > C0 AD 46 A0 1D 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000021DA0482470, 16 bytes long.
 Data: < &#173;F&#160;            > 98 AD 46 A0 1D 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000021DA047E090, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x0000021DA0482420, 16 bytes long.
 Data: <p&#173;F&#160;            > 70 AD 46 A0 1D 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000021DA046AD70, 320 bytes long.
 Data: < $H&#160;     &#224;G&#160;    > 20 24 48 A0 1D 02 00 00 90 E0 47 A0 1D 02 00 00 
{272} normal block at 0x0000021DA04826A0, 16 bytes long.
 Data: <`2H&#160;            > 60 32 48 A0 1D 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000021DA0482B50, 16 bytes long.
 Data: <82H&#160;            > 38 32 48 A0 1D 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000021DA047DC10, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x0000021DA0482CE0, 16 bytes long.
 Data: < 2H&#160;            > 10 32 48 A0 1D 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000021DA047D550, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x0000021DA0482F10, 16 bytes long.
 Data: <X1H&#160;            > 58 31 48 A0 1D 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000021DA0482C40, 16 bytes long.
 Data: <01H&#160;            > 30 31 48 A0 1D 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000021DA0482F60, 16 bytes long.
 Data: < 1H&#160;            > 08 31 48 A0 1D 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000021DA04821F0, 16 bytes long.
 Data: <&#224;0H&#160;            > E0 30 48 A0 1D 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000021DA0482970, 16 bytes long.
 Data: <&#184;0H&#160;            > B8 30 48 A0 1D 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000021DA0482150, 16 bytes long.
 Data: < 0H&#160;            > 90 30 48 A0 1D 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000021DA04825B0, 16 bytes long.
 Data: < &#199;G&#160;            > 10 C7 47 A0 1D 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000021DA047C710, 40 bytes long.
 Data: <&#176;%H&#160;     &#168;$&#162;    > B0 25 48 A0 1D 02 00 00 00 A8 24 A2 1D 02 00 00 
{258} normal block at 0x0000021DA04823D0, 16 bytes long.
 Data: <p0H&#160;            > 70 30 48 A0 1D 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000021DA0482D80, 16 bytes long.
 Data: <H0H&#160;            > 48 30 48 A0 1D 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000021DA047DDF0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x0000021DA0482DD0, 16 bytes long.
 Data: < 0H&#160;            > 20 30 48 A0 1D 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000021DA0483020, 992 bytes long.
 Data: <&#208;-H&#160;    &#240;&#221;G&#160;    > D0 2D 48 A0 1D 02 00 00 F0 DD 47 A0 1D 02 00 00 
{90} normal block at 0x0000021DA047E150, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x0000021DA047AB80, 16 bytes long.
 Data: <&#192;&#197;G&#160;            > C0 C5 47 A0 1D 02 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x0000021DA047C5C0, 40 bytes long.
 Data: < &#171;G&#160;    P&#225;G&#160;    > 80 AB 47 A0 1D 02 00 00 50 E1 47 A0 1D 02 00 00 
{67} normal block at 0x0000021DA047A720, 16 bytes long.
 Data: < &#234;&#201;&#189;&#246;           > 80 EA C9 BD F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000021DA047A6D0, 16 bytes long.
 Data: <@&#233;&#201;&#189;&#246;           > 40 E9 C9 BD F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000021DA047A680, 16 bytes long.
 Data: <&#248;W&#198;&#189;&#246;           > F8 57 C6 BD F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000021DA047A630, 16 bytes long.
 Data: <&#216;W&#198;&#189;&#246;           > D8 57 C6 BD F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000021DA0479D70, 16 bytes long.
 Data: <P &#198;&#189;&#246;           > 50 04 C6 BD F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000021DA047AB30, 16 bytes long.
 Data: <0 &#198;&#189;&#246;           > 30 04 C6 BD F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000021DA047A5E0, 16 bytes long.
 Data: <&#224; &#198;&#189;&#246;           > E0 02 C6 BD F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000021DA047A130, 16 bytes long.
 Data: <  &#198;&#189;&#246;           > 10 04 C6 BD F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000021DA047A860, 16 bytes long.
 Data: <p &#198;&#189;&#246;           > 70 04 C6 BD F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000021DA047A0E0, 16 bytes long.
 Data: < &#192;&#196;&#189;&#246;           > 18 C0 C4 BD F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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