Task 38613029

Name p38_A22_A16_r0_5-QUICO_ATM_OpenFF_p38-3-6-RND6068_2
Workunit 31565534
Created 16 Apr 2026, 14:56:45 UTC
Sent 16 Apr 2026, 14:56:47 UTC
Report deadline 21 Apr 2026, 14:56:47 UTC
Received 17 Apr 2026, 2:14:31 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 642492
Run time 3 hours 19 min 27 sec
CPU time 3 hours 19 min 27 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 46,388.20 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 719.75 MB
Peak swap size 8.51 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
00:56:05 (5864): wrapper (7.9.26016): starting
00:56:05 (5864): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A22_A16_0.pdb
QB_A22_A16_0.xml
QB_A22_A16.inpcrd
QB_A22_A16_input.yaml
QB_A22_A16.pdb
QB_A22_A16.prmtop
QB_A22_A16_sys.xml
run.bat
run.sh
00:56:06 (5864): Library/usr/bin/tar.exe exited; CPU time 0.015625
00:56:06 (5864): 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
04:14:12 (5864): C:/Windows/system32/cmd.exe exited; CPU time 11967.062500
04:14:12 (5864): 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: 155841225 bytes.
Dumping objects ->
{3835298} normal block at 0x0000024478823EA0, 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 0x00000244769C54C0, 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 0x00000244769C5530, 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 0x00000244769C5370, 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 0x00000244769C4E30, 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 0x00000244787C4820, 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 0x00000244769AE520, 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 0x00000244769BD3D0, 8 bytes long.
 Data: <  &#249;vD   > 00 00 F9 76 44 02 00 00 
{3834587} normal block at 0x00000244769AE7D0, 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 0x00000244769BE140, 8 bytes long.
 Data: <0&#225;fxD   > 30 E1 66 78 44 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000244769B0AC0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000244769B2190, 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 0x00000244769C6350, 16 bytes long.
 Data: <(m&#156;vD           > 28 6D 9C 76 44 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000244769C67B0, 16 bytes long.
 Data: < m&#156;vD           > 00 6D 9C 76 44 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000244769C1CF0, 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 0x00000244769C6670, 16 bytes long.
 Data: <&#216;l&#156;vD           > D8 6C 9C 76 44 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000244769C5F90, 16 bytes long.
 Data: <&#176;l&#156;vD           > B0 6C 9C 76 44 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000244769C66C0, 16 bytes long.
 Data: < l&#156;vD           > 88 6C 9C 76 44 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000244769C63A0, 16 bytes long.
 Data: <`l&#156;vD           > 60 6C 9C 76 44 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000244769C5140, 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 0x00000244769C6300, 16 bytes long.
 Data: <&#168;&#244;&#154;vD           > A8 F4 9A 76 44 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000244769C13F0, 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 0x00000244769C5BD0, 16 bytes long.
 Data: < &#244;&#154;vD           > 80 F4 9A 76 44 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000244769C62B0, 16 bytes long.
 Data: <X&#244;&#154;vD           > 58 F4 9A 76 44 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000244769C6620, 16 bytes long.
 Data: <0&#244;&#154;vD           > 30 F4 9A 76 44 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000244769C6530, 16 bytes long.
 Data: < &#244;&#154;vD           > 08 F4 9A 76 44 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000244769C65D0, 16 bytes long.
 Data: <&#224;&#243;&#154;vD           > E0 F3 9A 76 44 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000244769C5EF0, 16 bytes long.
 Data: <&#184;&#243;&#154;vD           > B8 F3 9A 76 44 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000244769C1C30, 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 0x00000244769C6210, 16 bytes long.
 Data: < &#243;&#154;vD           > 90 F3 9A 76 44 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000244769AF390, 320 bytes long.
 Data: < b&#156;vD   0 &#156;vD   > 10 62 9C 76 44 02 00 00 30 1C 9C 76 44 02 00 00 
{275} normal block at 0x00000244769C5F40, 16 bytes long.
 Data: <@l&#156;vD           > 40 6C 9C 76 44 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000244769C5E50, 16 bytes long.
 Data: < l&#156;vD           > 18 6C 9C 76 44 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000244769C1BD0, 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 0x00000244769C5CC0, 16 bytes long.
 Data: <&#240;k&#156;vD           > F0 6B 9C 76 44 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000244769C1B70, 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 0x00000244769C61C0, 16 bytes long.
 Data: <8k&#156;vD           > 38 6B 9C 76 44 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000244769C6490, 16 bytes long.
 Data: < k&#156;vD           > 10 6B 9C 76 44 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000244769C68F0, 16 bytes long.
 Data: <&#232;j&#156;vD           > E8 6A 9C 76 44 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000244769C5E00, 16 bytes long.
 Data: <&#192;j&#156;vD           > C0 6A 9C 76 44 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000244769C6760, 16 bytes long.
 Data: < j&#156;vD           > 98 6A 9C 76 44 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000244769C5C70, 16 bytes long.
 Data: <pj&#156;vD           > 70 6A 9C 76 44 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000244769C6120, 16 bytes long.
 Data: <&#224;S&#156;vD           > E0 53 9C 76 44 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000244769C53E0, 40 bytes long.
 Data: < a&#156;vD    H|xD   > 20 61 9C 76 44 02 00 00 20 48 7C 78 44 02 00 00 
{261} normal block at 0x00000244769C68A0, 16 bytes long.
 Data: <Pj&#156;vD           > 50 6A 9C 76 44 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000244769C5EA0, 16 bytes long.
 Data: <(j&#156;vD           > 28 6A 9C 76 44 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000244769C1090, 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 0x00000244769C6440, 16 bytes long.
 Data: < j&#156;vD           > 00 6A 9C 76 44 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000244769C6A00, 992 bytes long.
 Data: <@d&#156;vD     &#156;vD   > 40 64 9C 76 44 02 00 00 90 10 9C 76 44 02 00 00 
{93} normal block at 0x00000244769C1330, 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 0x00000244769BD880, 16 bytes long.
 Data: <&#176;&#225;&#154;vD           > B0 E1 9A 76 44 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x00000244769AE1B0, 40 bytes long.
 Data: < &#216;&#155;vD   0 &#156;vD   > 80 D8 9B 76 44 02 00 00 30 13 9C 76 44 02 00 00 
{70} normal block at 0x00000244769BD510, 16 bytes long.
 Data: < &#234;&#250;Z&#246;           > 80 EA FA 5A F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000244769BD6F0, 16 bytes long.
 Data: <@&#233;&#250;Z&#246;           > 40 E9 FA 5A F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000244769BE050, 16 bytes long.
 Data: <&#248;W&#247;Z&#246;           > F8 57 F7 5A F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000244769BDA10, 16 bytes long.
 Data: <&#216;W&#247;Z&#246;           > D8 57 F7 5A F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000244769BDE20, 16 bytes long.
 Data: <P &#247;Z&#246;           > 50 04 F7 5A F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000244769BDEC0, 16 bytes long.
 Data: <0 &#247;Z&#246;           > 30 04 F7 5A F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000244769BD2E0, 16 bytes long.
 Data: <&#224; &#247;Z&#246;           > E0 02 F7 5A F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000244769BDF10, 16 bytes long.
 Data: <  &#247;Z&#246;           > 10 04 F7 5A F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000244769BDC40, 16 bytes long.
 Data: <p &#247;Z&#246;           > 70 04 F7 5A F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000244769BE000, 16 bytes long.
 Data: < &#192;&#245;Z&#246;           > 18 C0 F5 5A F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra