Task 38612908

Name p38_A08_A31_r0_5-QUICO_ATM_OpenFF_p38-5-6-RND9768_0
Workunit 31565464
Created 16 Apr 2026, 13:18:21 UTC
Sent 16 Apr 2026, 13:18:23 UTC
Report deadline 21 Apr 2026, 13:18:23 UTC
Received 17 Apr 2026, 0:27:10 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649650
Run time 6 hours 39 min 34 sec
CPU time 6 hours 19 min 38 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,154.93 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 639.13 MB
Peak swap size 12.87 GB
Peak disk usage 3.05 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
12:27:12 (9124): wrapper (7.9.26016): starting
12:27:12 (9124): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A31_0.pdb
QB_A08_A31_0.xml
QB_A08_A31.inpcrd
QB_A08_A31_input.yaml
QB_A08_A31.pdb
QB_A08_A31.prmtop
QB_A08_A31_sys.xml
run.bat
run.sh
12:27:13 (9124): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:27:13 (9124): 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
19:05:59 (9124): C:/Windows/system32/cmd.exe exited; CPU time 22778.593750
19:05:59 (9124): 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: 296202177 bytes.
Dumping objects ->
{3835566} normal block at 0x000001EED22A3F60, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835555} normal block at 0x000001EED22A3A20, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835544} normal block at 0x000001EED22A3A90, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835533} normal block at 0x000001EED22A3FD0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835522} normal block at 0x000001EED22A3EF0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835491} normal block at 0x000001EED40040C0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835480} normal block at 0x000001EED228B700, 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) : {3835477} normal block at 0x000001EED229D780, 8 bytes long.
 Data: <  '&#210;&#238;   > 00 00 27 D2 EE 01 00 00 
{3834701} normal block at 0x000001EED228B5D0, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x000001EED229D460, 8 bytes long.
 Data: <&#176;&#212;(&#210;&#238;   > B0 D4 28 D2 EE 01 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001EED2291160, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001EED22916C0, 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 0x000001EED22A4F20, 16 bytes long.
 Data: < ]*&#210;&#238;           > 98 5D 2A D2 EE 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001EED22A5290, 16 bytes long.
 Data: <p]*&#210;&#238;           > 70 5D 2A D2 EE 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001EED22A0FD0, 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 0x000001EED22A51F0, 16 bytes long.
 Data: <H]*&#210;&#238;           > 48 5D 2A D2 EE 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001EED22A5060, 16 bytes long.
 Data: < ]*&#210;&#238;           > 20 5D 2A D2 EE 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001EED22A4840, 16 bytes long.
 Data: <&#248;\*&#210;&#238;           > F8 5C 2A D2 EE 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001EED22A4ED0, 16 bytes long.
 Data: <&#208;\*&#210;&#238;           > D0 5C 2A D2 EE 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001EED228EB80, 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 0x000001EED22A5560, 16 bytes long.
 Data: < &#240;(&#210;&#238;           > 08 F0 28 D2 EE 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001EED22A0970, 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 0x000001EED22A4B60, 16 bytes long.
 Data: <&#224;&#239;(&#210;&#238;           > E0 EF 28 D2 EE 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001EED22A4C00, 16 bytes long.
 Data: <&#184;&#239;(&#210;&#238;           > B8 EF 28 D2 EE 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001EED22A5010, 16 bytes long.
 Data: < &#239;(&#210;&#238;           > 90 EF 28 D2 EE 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001EED22A4B10, 16 bytes long.
 Data: <h&#239;(&#210;&#238;           > 68 EF 28 D2 EE 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001EED22A4A70, 16 bytes long.
 Data: <@&#239;(&#210;&#238;           > 40 EF 28 D2 EE 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001EED22A4A20, 16 bytes long.
 Data: < &#239;(&#210;&#238;           > 18 EF 28 D2 EE 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001EED22A0DF0, 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 0x000001EED22A48E0, 16 bytes long.
 Data: <&#240;&#238;(&#210;&#238;           > F0 EE 28 D2 EE 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001EED228EEF0, 320 bytes long.
 Data: <&#224;H*&#210;&#238;   &#240; *&#210;&#238;   > E0 48 2A D2 EE 01 00 00 F0 0D 2A D2 EE 01 00 00 
{272} normal block at 0x000001EED22A4BB0, 16 bytes long.
 Data: <&#176;\*&#210;&#238;           > B0 5C 2A D2 EE 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001EED22A53D0, 16 bytes long.
 Data: < \*&#210;&#238;           > 88 5C 2A D2 EE 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001EED22A0E50, 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 0x000001EED22A4E80, 16 bytes long.
 Data: <`\*&#210;&#238;           > 60 5C 2A D2 EE 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001EED22A03D0, 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 0x000001EED22A4980, 16 bytes long.
 Data: <&#168;[*&#210;&#238;           > A8 5B 2A D2 EE 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001EED22A5420, 16 bytes long.
 Data: < [*&#210;&#238;           > 80 5B 2A D2 EE 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001EED22A4700, 16 bytes long.
 Data: <X[*&#210;&#238;           > 58 5B 2A D2 EE 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001EED22A52E0, 16 bytes long.
 Data: <0[*&#210;&#238;           > 30 5B 2A D2 EE 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001EED22A4E30, 16 bytes long.
 Data: < [*&#210;&#238;           > 08 5B 2A D2 EE 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001EED22A5240, 16 bytes long.
 Data: <&#224;Z*&#210;&#238;           > E0 5A 2A D2 EE 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001EED22A5150, 16 bytes long.
 Data: <&#240;&#235;(&#210;&#238;           > F0 EB 28 D2 EE 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001EED228EBF0, 40 bytes long.
 Data: <PQ*&#210;&#238;   &#192;@ &#212;&#238;   > 50 51 2A D2 EE 01 00 00 C0 40 00 D4 EE 01 00 00 
{258} normal block at 0x000001EED22A4D90, 16 bytes long.
 Data: <&#192;Z*&#210;&#238;           > C0 5A 2A D2 EE 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001EED22A4AC0, 16 bytes long.
 Data: < Z*&#210;&#238;           > 98 5A 2A D2 EE 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001EED22A0CD0, 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 0x000001EED22A4930, 16 bytes long.
 Data: <pZ*&#210;&#238;           > 70 5A 2A D2 EE 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001EED22A5A70, 992 bytes long.
 Data: <0I*&#210;&#238;   &#208; *&#210;&#238;   > 30 49 2A D2 EE 01 00 00 D0 0C 2A D2 EE 01 00 00 
{90} normal block at 0x000001EED22A1090, 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 0x000001EED229D140, 16 bytes long.
 Data: <&#176;&#195;(&#210;&#238;           > B0 C3 28 D2 EE 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000001EED228C3B0, 40 bytes long.
 Data: <@&#209;)&#210;&#238;     *&#210;&#238;   > 40 D1 29 D2 EE 01 00 00 90 10 2A D2 EE 01 00 00 
{67} normal block at 0x000001EED229D370, 16 bytes long.
 Data: < &#234; &#241;&#247;           > 80 EA 10 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001EED229D5A0, 16 bytes long.
 Data: <@&#233; &#241;&#247;           > 40 E9 10 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001EED229D8C0, 16 bytes long.
 Data: <&#248;W &#241;&#247;           > F8 57 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001EED229D280, 16 bytes long.
 Data: <&#216;W &#241;&#247;           > D8 57 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001EED229D0F0, 16 bytes long.
 Data: <P  &#241;&#247;           > 50 04 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001EED229DA00, 16 bytes long.
 Data: <0  &#241;&#247;           > 30 04 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001EED229CFB0, 16 bytes long.
 Data: <&#224;  &#241;&#247;           > E0 02 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001EED229D870, 16 bytes long.
 Data: <   &#241;&#247;           > 10 04 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001EED229D320, 16 bytes long.
 Data: <p  &#241;&#247;           > 70 04 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001EED229D6E0, 16 bytes long.
 Data: < &#192; &#241;&#247;           > 18 C0 0B F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra