Task 38623186

Name p38_2_A05_A33_r0_3-QUICO_ATM_OpenFF_NAGL_p38_2-4-6-RND3854_1
Workunit 31571459
Created 21 Apr 2026, 7:33:31 UTC
Sent 21 Apr 2026, 7:33:35 UTC
Report deadline 26 Apr 2026, 7:33:35 UTC
Received 22 Apr 2026, 3:11:11 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 619721
Run time 4 hours 37 min 26 sec
CPU time 4 hours 37 min 26 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 50,489.32 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 712.14 MB
Peak swap size 12.99 GB
Peak disk usage 3.06 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
00:08:44 (23228): wrapper (7.9.26016): starting
00:08:44 (23228): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A33_0.pdb
QB_A05_A33_0.xml
QB_A05_A33.inpcrd
QB_A05_A33_input.yaml
QB_A05_A33.pdb
QB_A05_A33.prmtop
QB_A05_A33_sys.xml
run.bat
run.sh
00:08:45 (23228): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:08:45 (23228): 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:\Boinc\005\slots\4\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:\Boinc\005\slots\4\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
05:07:54 (23228): C:/Windows/system32/cmd.exe exited; CPU time 16646.609375
05:07:55 (23228): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 bytes in 8 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 592396405 bytes.
Dumping objects ->
{3835557} normal block at 0x0000026DA3274840, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835546} normal block at 0x0000026DA509F950, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835535} normal block at 0x0000026DA509F410, 32 bytes long.
 Data: <TMP=c:\boinc\005> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 35 
{3835524} normal block at 0x0000026DA509FB90, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835513} normal block at 0x0000026DA50A0610, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835482} normal block at 0x0000026DA32748B0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835471} normal block at 0x0000026DA32D9820, 140 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) : {3835468} normal block at 0x0000026DA326D830, 8 bytes long.
 Data: <  r&#163;m   > 00 00 72 A3 6D 02 00 00 
{3834691} normal block at 0x0000026DA32D99C0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x0000026DA326D790, 8 bytes long.
 Data: < &#215;%&#163;m   > 10 D7 25 A3 6D 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000026DA3260B00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000026DA3262730, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x0000026DA3275300, 16 bytes long.
 Data: <&#232;e'&#163;m           > E8 65 27 A3 6D 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000026DA3275AD0, 16 bytes long.
 Data: <&#192;e'&#163;m           > C0 65 27 A3 6D 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000026DA3270B30, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x0000026DA32754E0, 16 bytes long.
 Data: < e'&#163;m           > 98 65 27 A3 6D 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000026DA3275490, 16 bytes long.
 Data: <pe'&#163;m           > 70 65 27 A3 6D 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000026DA32761B0, 16 bytes long.
 Data: <He'&#163;m           > 48 65 27 A3 6D 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000026DA3275B70, 16 bytes long.
 Data: < e'&#163;m           > 20 65 27 A3 6D 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000026DA3274C30, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x0000026DA32756C0, 16 bytes long.
 Data: <h&#242;%&#163;m           > 68 F2 25 A3 6D 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000026DA32709B0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x0000026DA3275620, 16 bytes long.
 Data: <@&#242;%&#163;m           > 40 F2 25 A3 6D 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000026DA3276160, 16 bytes long.
 Data: < &#242;%&#163;m           > 18 F2 25 A3 6D 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000026DA3275440, 16 bytes long.
 Data: <&#240;&#241;%&#163;m           > F0 F1 25 A3 6D 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000026DA3275580, 16 bytes long.
 Data: <&#200;&#241;%&#163;m           > C8 F1 25 A3 6D 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000026DA3275A30, 16 bytes long.
 Data: <&#160;&#241;%&#163;m           > A0 F1 25 A3 6D 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000026DA32759E0, 16 bytes long.
 Data: <x&#241;%&#163;m           > 78 F1 25 A3 6D 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000026DA3271490, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x0000026DA3275990, 16 bytes long.
 Data: <P&#241;%&#163;m           > 50 F1 25 A3 6D 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000026DA325F150, 320 bytes long.
 Data: < Y'&#163;m     '&#163;m   > 90 59 27 A3 6D 02 00 00 90 14 27 A3 6D 02 00 00 
{277} normal block at 0x0000026DA3275940, 16 bytes long.
 Data: < e'&#163;m           > 00 65 27 A3 6D 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000026DA3275B20, 16 bytes long.
 Data: <&#216;d'&#163;m           > D8 64 27 A3 6D 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000026DA3271130, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x0000026DA32758F0, 16 bytes long.
 Data: <&#176;d'&#163;m           > B0 64 27 A3 6D 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000026DA3271010, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x0000026DA3276250, 16 bytes long.
 Data: <&#248;c'&#163;m           > F8 63 27 A3 6D 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000026DA3276110, 16 bytes long.
 Data: <&#208;c'&#163;m           > D0 63 27 A3 6D 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000026DA32758A0, 16 bytes long.
 Data: <&#168;c'&#163;m           > A8 63 27 A3 6D 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000026DA3275D50, 16 bytes long.
 Data: < c'&#163;m           > 80 63 27 A3 6D 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000026DA3275DF0, 16 bytes long.
 Data: <Xc'&#163;m           > 58 63 27 A3 6D 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000026DA3275E90, 16 bytes long.
 Data: <0c'&#163;m           > 30 63 27 A3 6D 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000026DA3275C10, 16 bytes long.
 Data: <&#192;K'&#163;m           > C0 4B 27 A3 6D 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000026DA3274BC0, 40 bytes long.
 Data: < \'&#163;m   &#176;H'&#163;m   > 10 5C 27 A3 6D 02 00 00 B0 48 27 A3 6D 02 00 00 
{263} normal block at 0x0000026DA3275710, 16 bytes long.
 Data: < c'&#163;m           > 10 63 27 A3 6D 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000026DA32760C0, 16 bytes long.
 Data: <&#232;b'&#163;m           > E8 62 27 A3 6D 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000026DA3271610, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x0000026DA3275800, 16 bytes long.
 Data: <&#192;b'&#163;m           > C0 62 27 A3 6D 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000026DA32762C0, 992 bytes long.
 Data: < X'&#163;m     '&#163;m   > 00 58 27 A3 6D 02 00 00 10 16 27 A3 6D 02 00 00 
{95} normal block at 0x0000026DA3271370, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x0000026DA326DB00, 16 bytes long.
 Data: <&#176;&#192;%&#163;m           > B0 C0 25 A3 6D 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000026DA325C0B0, 40 bytes long.
 Data: < &#219;&&#163;m   p '&#163;m   > 00 DB 26 A3 6D 02 00 00 70 13 27 A3 6D 02 00 00 
{72} normal block at 0x0000026DA326D0B0, 16 bytes long.
 Data: < &#234; U&#246;           > 80 EA 00 55 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000026DA326D060, 16 bytes long.
 Data: <@&#233; U&#246;           > 40 E9 00 55 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000026DA326DCE0, 16 bytes long.
 Data: <&#248;W&#253;T&#246;           > F8 57 FD 54 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000026DA326D380, 16 bytes long.
 Data: <&#216;W&#253;T&#246;           > D8 57 FD 54 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000026DA326DC90, 16 bytes long.
 Data: <P &#253;T&#246;           > 50 04 FD 54 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000026DA326D510, 16 bytes long.
 Data: <0 &#253;T&#246;           > 30 04 FD 54 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000026DA326DAB0, 16 bytes long.
 Data: <&#224; &#253;T&#246;           > E0 02 FD 54 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000026DA326D330, 16 bytes long.
 Data: <  &#253;T&#246;           > 10 04 FD 54 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000026DA326DA10, 16 bytes long.
 Data: <p &#253;T&#246;           > 70 04 FD 54 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000026DA326D2E0, 16 bytes long.
 Data: < &#192;&#251;T&#246;           > 18 C0 FB 54 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra