Task 38611217

Name p38_A27_A15_r0_5-QUICO_ATM_OpenFF_p38-2-6-RND8549_0
Workunit 31563988
Created 15 Apr 2026, 17:20:14 UTC
Sent 15 Apr 2026, 17:20:17 UTC
Report deadline 20 Apr 2026, 17:20:17 UTC
Received 16 Apr 2026, 13:30:38 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 650006
Run time 5 hours 9 min 41 sec
CPU time 4 hours 57 min 8 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 33,168.86 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 619.38 MB
Peak swap size 6.96 GB
Peak disk usage 4.06 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
09:19:28 (32664): wrapper (7.9.26016): starting
09:19:28 (32664): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A15_0.pdb
QB_A27_A15_0.xml
QB_A27_A15.inpcrd
QB_A27_A15_input.yaml
QB_A27_A15.pdb
QB_A27_A15.prmtop
QB_A27_A15_sys.xml
run.bat
run.sh
09:19:29 (32664): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:19:29 (32664): 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 'H:\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 'H:\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
14:27:50 (32664): C:/Windows/system32/cmd.exe exited; CPU time 17828.937500
14:27:50 (32664): called boinc_finish(0)
0 bytes in 0 Free Blocks.
176 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: 356037755 bytes.
Dumping objects ->
{3835205} normal block at 0x0000022A330E0990, 48 bytes long.
 Data: <PATH=H:\BOINC\sl> 50 41 54 48 3D 48 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835194} normal block at 0x0000022A332A65A0, 32 bytes long.
 Data: <HOME=H:\BOINC\sl> 48 4F 4D 45 3D 48 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835183} normal block at 0x0000022A332A6C60, 32 bytes long.
 Data: <TMP=H:\BOINC\slo> 54 4D 50 3D 48 3A 5C 42 4F 49 4E 43 5C 73 6C 6F 
{3835172} normal block at 0x0000022A332A68A0, 32 bytes long.
 Data: <TEMP=H:\BOINC\sl> 54 45 4D 50 3D 48 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835161} normal block at 0x0000022A332A66C0, 32 bytes long.
 Data: <TMPDIR=H:\BOINC\> 54 4D 50 44 49 52 3D 48 3A 5C 42 4F 49 4E 43 5C 
{3835130} normal block at 0x0000022A330E0C30, 48 bytes long.
 Data: <PATH=H:\BOINC\sl> 50 41 54 48 3D 48 3A 5C 42 4F 49 4E 43 5C 73 6C 
..\api\boinc_api.cpp(309) : {3835117} normal block at 0x0000022A31676FE0, 8 bytes long.
 Data: <   3*   > 00 00 0F 33 2A 02 00 00 
{3833971} normal block at 0x0000022A31676F90, 8 bytes long.
 Data: < t*3*   > 80 74 2A 33 2A 02 00 00 
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x0000022A31681C30, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x0000022A31682B30, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{301} normal block at 0x0000022A31683850, 16 bytes long.
 Data: < Dh1*           > 98 44 68 31 2A 02 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000022A316832B0, 16 bytes long.
 Data: <pDh1*           > 70 44 68 31 2A 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000022A3167C630, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{298} normal block at 0x0000022A316839E0, 16 bytes long.
 Data: <HDh1*           > 48 44 68 31 2A 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000022A31683800, 16 bytes long.
 Data: < Dh1*           > 20 44 68 31 2A 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000022A31683260, 16 bytes long.
 Data: <&#248;Ch1*           > F8 43 68 31 2A 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000022A31683030, 16 bytes long.
 Data: <&#208;Ch1*           > D0 43 68 31 2A 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000022A3167E240, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{293} normal block at 0x0000022A31683210, 16 bytes long.
 Data: <&#248;&#201;f1*           > F8 C9 66 31 2A 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000022A3167C5D0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{291} normal block at 0x0000022A31683440, 16 bytes long.
 Data: <&#208;&#201;f1*           > D0 C9 66 31 2A 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000022A316837B0, 16 bytes long.
 Data: <&#168;&#201;f1*           > A8 C9 66 31 2A 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000022A31682E00, 16 bytes long.
 Data: < &#201;f1*           > 80 C9 66 31 2A 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000022A316833F0, 16 bytes long.
 Data: <X&#201;f1*           > 58 C9 66 31 2A 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000022A31683530, 16 bytes long.
 Data: <0&#201;f1*           > 30 C9 66 31 2A 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000022A31683C60, 16 bytes long.
 Data: < &#201;f1*           > 08 C9 66 31 2A 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000022A3167BB50, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{283} normal block at 0x0000022A31683940, 16 bytes long.
 Data: <&#224;&#200;f1*           > E0 C8 66 31 2A 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000022A3166C8E0, 320 bytes long.
 Data: <@9h1*   P&#187;g1*   > 40 39 68 31 2A 02 00 00 50 BB 67 31 2A 02 00 00 
{281} normal block at 0x0000022A316838A0, 16 bytes long.
 Data: <&#176;Ch1*           > B0 43 68 31 2A 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000022A316831C0, 16 bytes long.
 Data: < Ch1*           > 88 43 68 31 2A 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000022A3167C030, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{278} normal block at 0x0000022A31683760, 16 bytes long.
 Data: <`Ch1*           > 60 43 68 31 2A 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000022A3167C810, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{276} normal block at 0x0000022A31682F40, 16 bytes long.
 Data: <&#168;Bh1*           > A8 42 68 31 2A 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000022A31683120, 16 bytes long.
 Data: < Bh1*           > 80 42 68 31 2A 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000022A316830D0, 16 bytes long.
 Data: <XBh1*           > 58 42 68 31 2A 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000022A31683A80, 16 bytes long.
 Data: <0Bh1*           > 30 42 68 31 2A 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000022A31683BC0, 16 bytes long.
 Data: < Bh1*           > 08 42 68 31 2A 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000022A31683350, 16 bytes long.
 Data: <&#224;Ah1*           > E0 41 68 31 2A 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000022A31682EA0, 16 bytes long.
 Data: < &#224;g1*           > 10 E0 67 31 2A 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000022A3167E010, 40 bytes long.
 Data: <&#160;.h1*   0  3*   > A0 2E 68 31 2A 02 00 00 30 0C 0E 33 2A 02 00 00 
{267} normal block at 0x0000022A31683A30, 16 bytes long.
 Data: <&#192;Ah1*           > C0 41 68 31 2A 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000022A31683670, 16 bytes long.
 Data: < Ah1*           > 98 41 68 31 2A 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000022A3167BE50, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{264} normal block at 0x0000022A31683D00, 16 bytes long.
 Data: <pAh1*           > 70 41 68 31 2A 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000022A31684170, 992 bytes long.
 Data: < =h1*   P&#190;g1*   > 00 3D 68 31 2A 02 00 00 50 BE 67 31 2A 02 00 00 
{99} normal block at 0x0000022A3167C330, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{98} normal block at 0x0000022A31676F40, 16 bytes long.
 Data: <0&#223;g1*           > 30 DF 67 31 2A 02 00 00 00 00 00 00 00 00 00 00 
{97} normal block at 0x0000022A3167DF30, 40 bytes long.
 Data: <@og1*   0&#195;g1*   > 40 6F 67 31 2A 02 00 00 30 C3 67 31 2A 02 00 00 
{76} normal block at 0x0000022A31677490, 16 bytes long.
 Data: < &#234; &#227;&#247;           > 80 EA 01 E3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x0000022A31676EF0, 16 bytes long.
 Data: <@&#233; &#227;&#247;           > 40 E9 01 E3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x0000022A31677030, 16 bytes long.
 Data: <&#248;W&#254;&#226;&#247;           > F8 57 FE E2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000022A316777B0, 16 bytes long.
 Data: <&#216;W&#254;&#226;&#247;           > D8 57 FE E2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000022A31676E50, 16 bytes long.
 Data: <P &#254;&#226;&#247;           > 50 04 FE E2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000022A316772B0, 16 bytes long.
 Data: <0 &#254;&#226;&#247;           > 30 04 FE E2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000022A31676E00, 16 bytes long.
 Data: <&#224; &#254;&#226;&#247;           > E0 02 FE E2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000022A316775D0, 16 bytes long.
 Data: <  &#254;&#226;&#247;           > 10 04 FE E2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000022A31676DB0, 16 bytes long.
 Data: <p &#254;&#226;&#247;           > 70 04 FE E2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000022A31677CB0, 16 bytes long.
 Data: < &#192;&#252;&#226;&#247;           > 18 C0 FC E2 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra