Task 38612134

Name p38_A27_A15_r0_2-QUICO_ATM_OpenFF_p38-4-6-RND9182_0
Workunit 31564779
Created 16 Apr 2026, 3:25:44 UTC
Sent 16 Apr 2026, 3:25:49 UTC
Report deadline 21 Apr 2026, 3:25:49 UTC
Received 17 Apr 2026, 3:20:56 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 610900
Run time 10 hours 4 min 46 sec
CPU time 9 hours 10 min 42 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 7,992.16 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 1.20 GB
Peak swap size 9.93 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>7.24.1</core_client_version>
<![CDATA[
<stderr_txt>
13:04:37 (61528): wrapper (7.9.26016): starting
13:04:37 (61528): 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
13:04:38 (61528): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:04:38 (61528): 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
23:19:55 (61528): C:/Windows/system32/cmd.exe exited; CPU time 33042.453125
23:19:55 (61528): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 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: 831848073 bytes.
Dumping objects ->
{3835498} normal block at 0x000001A17F154A70, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835487} normal block at 0x000001A17F1548B0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835476} normal block at 0x000001A17F154A00, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835465} normal block at 0x000001A17F154760, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835454} normal block at 0x000001A17F154920, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835423} normal block at 0x000001A17FC04A00, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835410} normal block at 0x000001A17F14CF70, 8 bytes long.
 Data: <  h &#161;   > 00 00 68 7F A1 01 00 00 
{3833957} normal block at 0x000001A17F14D2E0, 8 bytes long.
 Data: <&#160;&#213;  &#161;   > A0 D5 13 7F A1 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001A17F140C10, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001A17F141F90, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000001A17F155E90, 16 bytes long.
 Data: <&#232;e  &#161;           > E8 65 15 7F A1 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001A17F155490, 16 bytes long.
 Data: <&#192;e  &#161;           > C0 65 15 7F A1 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001A17F150D10, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000001A17F155F30, 16 bytes long.
 Data: < e  &#161;           > 98 65 15 7F A1 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001A17F155E40, 16 bytes long.
 Data: <pe  &#161;           > 70 65 15 7F A1 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001A17F155B20, 16 bytes long.
 Data: <He  &#161;           > 48 65 15 7F A1 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001A17F155DA0, 16 bytes long.
 Data: < e  &#161;           > 20 65 15 7F A1 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001A17F154990, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000001A17F155A30, 16 bytes long.
 Data: <X&#179;  &#161;           > 58 B3 13 7F A1 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001A17F1513D0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000001A17F1553F0, 16 bytes long.
 Data: <0&#179;  &#161;           > 30 B3 13 7F A1 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001A17F156250, 16 bytes long.
 Data: < &#179;  &#161;           > 08 B3 13 7F A1 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001A17F155D50, 16 bytes long.
 Data: <&#224;&#178;  &#161;           > E0 B2 13 7F A1 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001A17F155300, 16 bytes long.
 Data: <&#184;&#178;  &#161;           > B8 B2 13 7F A1 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001A17F156110, 16 bytes long.
 Data: < &#178;  &#161;           > 90 B2 13 7F A1 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001A17F155580, 16 bytes long.
 Data: <h&#178;  &#161;           > 68 B2 13 7F A1 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001A17F151670, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x000001A17F155C60, 16 bytes long.
 Data: <@&#178;  &#161;           > 40 B2 13 7F A1 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001A17F13B240, 320 bytes long.
 Data: <`\  &#161;   p   &#161;   > 60 5C 15 7F A1 01 00 00 70 16 15 7F A1 01 00 00 
{274} normal block at 0x000001A17F155850, 16 bytes long.
 Data: < e  &#161;           > 00 65 15 7F A1 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001A17F155350, 16 bytes long.
 Data: <&#216;d  &#161;           > D8 64 15 7F A1 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001A17F150A70, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000001A17F1555D0, 16 bytes long.
 Data: <&#176;d  &#161;           > B0 64 15 7F A1 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001A17F1507D0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000001A17F156070, 16 bytes long.
 Data: <&#248;c  &#161;           > F8 63 15 7F A1 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001A17F155800, 16 bytes long.
 Data: <&#208;c  &#161;           > D0 63 15 7F A1 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001A17F155530, 16 bytes long.
 Data: <&#168;c  &#161;           > A8 63 15 7F A1 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001A17F155440, 16 bytes long.
 Data: < c  &#161;           > 80 63 15 7F A1 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001A17F155710, 16 bytes long.
 Data: <Xc  &#161;           > 58 63 15 7F A1 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001A17F1558A0, 16 bytes long.
 Data: <0c  &#161;           > 30 63 15 7F A1 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001A17F155940, 16 bytes long.
 Data: <&#208;G  &#161;           > D0 47 15 7F A1 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001A17F1547D0, 40 bytes long.
 Data: <@Y  &#161;    J&#192; &#161;   > 40 59 15 7F A1 01 00 00 00 4A C0 7F A1 01 00 00 
{260} normal block at 0x000001A17F1561B0, 16 bytes long.
 Data: < c  &#161;           > 10 63 15 7F A1 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001A17F155AD0, 16 bytes long.
 Data: <&#232;b  &#161;           > E8 62 15 7F A1 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001A17F150EF0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000001A17F155990, 16 bytes long.
 Data: <&#192;b  &#161;           > C0 62 15 7F A1 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001A17F1562C0, 992 bytes long.
 Data: < Y  &#161;   &#240;   &#161;   > 90 59 15 7F A1 01 00 00 F0 0E 15 7F A1 01 00 00 
{92} normal block at 0x000001A17F150AD0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000001A17F14D290, 16 bytes long.
 Data: <&#192;&#225;  &#161;           > C0 E1 13 7F A1 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001A17F13E1C0, 40 bytes long.
 Data: < &#210;  &#161;   &#208;   &#161;   > 90 D2 14 7F A1 01 00 00 D0 0A 15 7F A1 01 00 00 
{69} normal block at 0x000001A17F14DB00, 16 bytes long.
 Data: < &#234;&#182;d&#246;           > 80 EA B6 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001A17F14DCE0, 16 bytes long.
 Data: <@&#233;&#182;d&#246;           > 40 E9 B6 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001A17F14D1A0, 16 bytes long.
 Data: <&#248;W&#179;d&#246;           > F8 57 B3 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001A17F14CED0, 16 bytes long.
 Data: <&#216;W&#179;d&#246;           > D8 57 B3 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001A17F14D740, 16 bytes long.
 Data: <P &#179;d&#246;           > 50 04 B3 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001A17F14D100, 16 bytes long.
 Data: <0 &#179;d&#246;           > 30 04 B3 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001A17F14DC90, 16 bytes long.
 Data: <&#224; &#179;d&#246;           > E0 02 B3 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001A17F14D880, 16 bytes long.
 Data: <  &#179;d&#246;           > 10 04 B3 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001A17F14DA10, 16 bytes long.
 Data: <p &#179;d&#246;           > 70 04 B3 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001A17F14D8D0, 16 bytes long.
 Data: < &#192;&#177;d&#246;           > 18 C0 B1 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra