Task 38639348

Name BACE_A18_A26_r0_2-QUICO_ATM_OpenFF23_NAGL_BACE-5-6-RND3789_0
Workunit 31586928
Created 30 Apr 2026, 17:56:44 UTC
Sent 30 Apr 2026, 17:56:54 UTC
Report deadline 5 May 2026, 17:56:54 UTC
Received 2 May 2026, 4:07:49 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651994
Run time 4 hours 13 min 35 sec
CPU time 4 hours 4 min 40 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 669.08 MB
Peak swap size 12.93 GB
Peak disk usage 3.48 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
01:47:48 (41728): wrapper (7.9.26016): starting
01:47:48 (41728): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A26_0.pdb
QB_A18_A26_0.xml
QB_A18_A26.inpcrd
QB_A18_A26_input.yaml
QB_A18_A26.pdb
QB_A18_A26.prmtop
QB_A18_A26_sys.xml
run.bat
run.sh
01:47:49 (41728): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:47:49 (41728): 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\004\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:\Boinc\004\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
06:04:58 (41728): C:/Windows/system32/cmd.exe exited; CPU time 14680.078125
06:04:58 (41728): 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: 467411763 bytes.
Dumping objects ->
{3835557} normal block at 0x000001C26B734590, 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 0x000001C26D3C0A10, 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 0x000001C26D3C0E90, 32 bytes long.
 Data: <TMP=c:\boinc\004> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 34 
{3835524} normal block at 0x000001C26D3C1370, 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 0x000001C26D3C1130, 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 0x000001C26B734440, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835470} normal block at 0x000001C26B78CD90, 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) : {3835467} normal block at 0x000001C26B72B700, 8 bytes long.
 Data: <  pk&#194;   > 00 00 70 6B C2 01 00 00 
{3834691} normal block at 0x000001C26B78D8F0, 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 0x000001C26B72A8F0, 8 bytes long.
 Data: <`K@m&#194;   > 60 4B 40 6D C2 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001C26B7257B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001C26B725D90, 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 0x000001C26B734F00, 16 bytes long.
 Data: <&#200;^sk&#194;           > C8 5E 73 6B C2 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001C26B735860, 16 bytes long.
 Data: <&#160;^sk&#194;           > A0 5E 73 6B C2 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001C26B730C30, 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 0x000001C26B7354A0, 16 bytes long.
 Data: <x^sk&#194;           > 78 5E 73 6B C2 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001C26B7351D0, 16 bytes long.
 Data: <P^sk&#194;           > 50 5E 73 6B C2 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001C26B735A90, 16 bytes long.
 Data: <(^sk&#194;           > 28 5E 73 6B C2 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001C26B735810, 16 bytes long.
 Data: < ^sk&#194;           > 00 5E 73 6B C2 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001C26B7348A0, 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 0x000001C26B735450, 16 bytes long.
 Data: <&#200;&#253;rk&#194;           > C8 FD 72 6B C2 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001C26B730690, 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 0x000001C26B735720, 16 bytes long.
 Data: <&#160;&#253;rk&#194;           > A0 FD 72 6B C2 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001C26B735400, 16 bytes long.
 Data: <x&#253;rk&#194;           > 78 FD 72 6B C2 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001C26B7356D0, 16 bytes long.
 Data: <P&#253;rk&#194;           > 50 FD 72 6B C2 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001C26B735950, 16 bytes long.
 Data: <(&#253;rk&#194;           > 28 FD 72 6B C2 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001C26B735630, 16 bytes long.
 Data: < &#253;rk&#194;           > 00 FD 72 6B C2 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001C26B734E60, 16 bytes long.
 Data: <&#216;&#252;rk&#194;           > D8 FC 72 6B C2 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001C26B7300F0, 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 0x000001C26B735090, 16 bytes long.
 Data: <&#176;&#252;rk&#194;           > B0 FC 72 6B C2 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001C26B72FCB0, 320 bytes long.
 Data: < Psk&#194;   &#240; sk&#194;   > 90 50 73 6B C2 01 00 00 F0 00 73 6B C2 01 00 00 
{277} normal block at 0x000001C26B735130, 16 bytes long.
 Data: <&#224;]sk&#194;           > E0 5D 73 6B C2 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001C26B7357C0, 16 bytes long.
 Data: <&#184;]sk&#194;           > B8 5D 73 6B C2 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001C26B730630, 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 0x000001C26B734EB0, 16 bytes long.
 Data: < ]sk&#194;           > 90 5D 73 6B C2 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001C26B730AB0, 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 0x000001C26B7350E0, 16 bytes long.
 Data: <&#216;\sk&#194;           > D8 5C 73 6B C2 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001C26B7359A0, 16 bytes long.
 Data: <&#176;\sk&#194;           > B0 5C 73 6B C2 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001C26B735770, 16 bytes long.
 Data: < \sk&#194;           > 88 5C 73 6B C2 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001C26B735310, 16 bytes long.
 Data: <`\sk&#194;           > 60 5C 73 6B C2 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001C26B734D70, 16 bytes long.
 Data: <8\sk&#194;           > 38 5C 73 6B C2 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001C26B734C30, 16 bytes long.
 Data: < \sk&#194;           > 10 5C 73 6B C2 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001C26B735270, 16 bytes long.
 Data: <&#208;Csk&#194;           > D0 43 73 6B C2 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001C26B7343D0, 40 bytes long.
 Data: <pRsk&#194;   @Dsk&#194;   > 70 52 73 6B C2 01 00 00 40 44 73 6B C2 01 00 00 
{263} normal block at 0x000001C26B7353B0, 16 bytes long.
 Data: <&#240;[sk&#194;           > F0 5B 73 6B C2 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001C26B735A40, 16 bytes long.
 Data: <&#200;[sk&#194;           > C8 5B 73 6B C2 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001C26B7305D0, 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 0x000001C26B734BE0, 16 bytes long.
 Data: <&#160;[sk&#194;           > A0 5B 73 6B C2 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001C26B735BA0, 992 bytes long.
 Data: <&#224;Ksk&#194;   &#208; sk&#194;   > E0 4B 73 6B C2 01 00 00 D0 05 73 6B C2 01 00 00 
{95} normal block at 0x000001C26B730270, 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 0x000001C26B72AFD0, 16 bytes long.
 Data: <&#176;&#192;qk&#194;           > B0 C0 71 6B C2 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001C26B71C0B0, 40 bytes long.
 Data: <&#208;&#175;rk&#194;   p sk&#194;   > D0 AF 72 6B C2 01 00 00 70 02 73 6B C2 01 00 00 
{72} normal block at 0x000001C26B72AF30, 16 bytes long.
 Data: < &#234;)&#201;&#247;           > 80 EA 29 C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001C26B72AE40, 16 bytes long.
 Data: <@&#233;)&#201;&#247;           > 40 E9 29 C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001C26B72B160, 16 bytes long.
 Data: <&#248;W&&#201;&#247;           > F8 57 26 C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001C26B72B110, 16 bytes long.
 Data: <&#216;W&&#201;&#247;           > D8 57 26 C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001C26B72B2F0, 16 bytes long.
 Data: <P &&#201;&#247;           > 50 04 26 C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001C26B72B070, 16 bytes long.
 Data: <0 &&#201;&#247;           > 30 04 26 C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001C26B72B2A0, 16 bytes long.
 Data: <&#224; &&#201;&#247;           > E0 02 26 C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001C26B72ABC0, 16 bytes long.
 Data: <  &&#201;&#247;           > 10 04 26 C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001C26B72AC60, 16 bytes long.
 Data: <p &&#201;&#247;           > 70 04 26 C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001C26B72AA30, 16 bytes long.
 Data: < &#192;$&#201;&#247;           > 18 C0 24 C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra