Task 38639888

Name BACE_A12_A35_r0_4-QUICO_ATM_OpenFF23_NAGL_BACE-5-6-RND8215_0
Workunit 31587363
Created 1 May 2026, 3:29:25 UTC
Sent 1 May 2026, 3:29:34 UTC
Report deadline 6 May 2026, 3:29:34 UTC
Received 1 May 2026, 20:40:19 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651946
Run time 4 hours 37 min 53 sec
CPU time 4 hours 20 min 16 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,676.52 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 678.57 MB
Peak swap size 12.95 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
18:02:12 (31864): wrapper (7.9.26016): starting
18:02:12 (31864): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A35_0.pdb
QB_A12_A35_0.xml
QB_A12_A35.inpcrd
QB_A12_A35_input.yaml
QB_A12_A35.pdb
QB_A12_A35.prmtop
QB_A12_A35_sys.xml
run.bat
run.sh
18:02:14 (31864): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:02:14 (31864): 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\005\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\005\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
22:39:39 (31864): C:/Windows/system32/cmd.exe exited; CPU time 15616.578125
22:39:39 (31864): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 469475627 bytes.
Dumping objects ->
{3835543} normal block at 0x000002C064B548C0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835532} normal block at 0x000002C0669B5590, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835521} normal block at 0x000002C0669B64F0, 32 bytes long.
 Data: <TMP=c:\boinc\005> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 35 
{3835510} normal block at 0x000002C0669B6310, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835499} normal block at 0x000002C0669B5470, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835468} normal block at 0x000002C064B54CB0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835457} normal block at 0x000002C064BAA310, 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) : {3835453} normal block at 0x000002C064B4DA70, 8 bytes long.
 Data: <  &#177;d&#192;   > 00 00 B1 64 C0 02 00 00 
{3834677} normal block at 0x000002C064BAA720, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833949} normal block at 0x000002C064B4D0C0, 8 bytes long.
 Data: < &#214;&#179;d&#192;   > 20 D6 B3 64 C0 02 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000002C064B41520, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002C064B41F50, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x000002C064B55FE0, 16 bytes long.
 Data: <&#248;e&#181;d&#192;           > F8 65 B5 64 C0 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002C064B55E00, 16 bytes long.
 Data: <&#208;e&#181;d&#192;           > D0 65 B5 64 C0 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002C064B50A60, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x000002C064B556D0, 16 bytes long.
 Data: <&#168;e&#181;d&#192;           > A8 65 B5 64 C0 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002C064B55450, 16 bytes long.
 Data: < e&#181;d&#192;           > 80 65 B5 64 C0 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002C064B55EA0, 16 bytes long.
 Data: <Xe&#181;d&#192;           > 58 65 B5 64 C0 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002C064B560D0, 16 bytes long.
 Data: <0e&#181;d&#192;           > 30 65 B5 64 C0 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002C064B54E00, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x000002C064B55AE0, 16 bytes long.
 Data: < &#237;&#179;d&#192;           > 08 ED B3 64 C0 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002C064B50820, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x000002C064B55D60, 16 bytes long.
 Data: <&#224;&#236;&#179;d&#192;           > E0 EC B3 64 C0 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002C064B55A40, 16 bytes long.
 Data: <&#184;&#236;&#179;d&#192;           > B8 EC B3 64 C0 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002C064B559A0, 16 bytes long.
 Data: < &#236;&#179;d&#192;           > 90 EC B3 64 C0 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002C064B555E0, 16 bytes long.
 Data: <h&#236;&#179;d&#192;           > 68 EC B3 64 C0 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002C064B56030, 16 bytes long.
 Data: <@&#236;&#179;d&#192;           > 40 EC B3 64 C0 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002C064B56080, 16 bytes long.
 Data: < &#236;&#179;d&#192;           > 18 EC B3 64 C0 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002C064B50A00, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x000002C064B55590, 16 bytes long.
 Data: <&#240;&#235;&#179;d&#192;           > F0 EB B3 64 C0 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002C064B3EBF0, 320 bytes long.
 Data: < U&#181;d&#192;     &#181;d&#192;   > 90 55 B5 64 C0 02 00 00 00 0A B5 64 C0 02 00 00 
{270} normal block at 0x000002C064B55950, 16 bytes long.
 Data: < e&#181;d&#192;           > 10 65 B5 64 C0 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002C064B55900, 16 bytes long.
 Data: <&#232;d&#181;d&#192;           > E8 64 B5 64 C0 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002C064B50940, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x000002C064B558B0, 16 bytes long.
 Data: <&#192;d&#181;d&#192;           > C0 64 B5 64 C0 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002C064B51180, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x000002C064B55C20, 16 bytes long.
 Data: < d&#181;d&#192;           > 08 64 B5 64 C0 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002C064B55680, 16 bytes long.
 Data: <&#224;c&#181;d&#192;           > E0 63 B5 64 C0 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002C064B553B0, 16 bytes long.
 Data: <&#184;c&#181;d&#192;           > B8 63 B5 64 C0 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002C064B55400, 16 bytes long.
 Data: < c&#181;d&#192;           > 90 63 B5 64 C0 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002C064B55310, 16 bytes long.
 Data: <hc&#181;d&#192;           > 68 63 B5 64 C0 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002C064B55CC0, 16 bytes long.
 Data: <@c&#181;d&#192;           > 40 63 B5 64 C0 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002C064B559F0, 16 bytes long.
 Data: <0I&#181;d&#192;           > 30 49 B5 64 C0 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002C064B54930, 40 bytes long.
 Data: <&#240;Y&#181;d&#192;   &#176;L&#181;d&#192;   > F0 59 B5 64 C0 02 00 00 B0 4C B5 64 C0 02 00 00 
{256} normal block at 0x000002C064B55B30, 16 bytes long.
 Data: < c&#181;d&#192;           > 20 63 B5 64 C0 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002C064B55360, 16 bytes long.
 Data: <&#248;b&#181;d&#192;           > F8 62 B5 64 C0 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000002C064B50BE0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x000002C064B557C0, 16 bytes long.
 Data: <&#208;b&#181;d&#192;           > D0 62 B5 64 C0 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000002C064B562D0, 992 bytes long.
 Data: <&#192;W&#181;d&#192;   &#224; &#181;d&#192;   > C0 57 B5 64 C0 02 00 00 E0 0B B5 64 C0 02 00 00 
{88} normal block at 0x000002C064B50E20, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x000002C064B4DA20, 16 bytes long.
 Data: <  &#181;d&#192;           > 00 06 B5 64 C0 02 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000002C064B50600, 40 bytes long.
 Data: < &#218;&#180;d&#192;     &#181;d&#192;   > 20 DA B4 64 C0 02 00 00 20 0E B5 64 C0 02 00 00 
{65} normal block at 0x000002C064B4D3E0, 16 bytes long.
 Data: < &#234;&#215;)&#246;           > 80 EA D7 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002C064B4D390, 16 bytes long.
 Data: <@&#233;&#215;)&#246;           > 40 E9 D7 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002C064B4D8E0, 16 bytes long.
 Data: <&#248;W&#212;)&#246;           > F8 57 D4 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002C064B4D700, 16 bytes long.
 Data: <&#216;W&#212;)&#246;           > D8 57 D4 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002C064B4DAC0, 16 bytes long.
 Data: <P &#212;)&#246;           > 50 04 D4 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002C064B4D9D0, 16 bytes long.
 Data: <0 &#212;)&#246;           > 30 04 D4 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002C064B4D980, 16 bytes long.
 Data: <&#224; &#212;)&#246;           > E0 02 D4 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002C064B4DD90, 16 bytes long.
 Data: <  &#212;)&#246;           > 10 04 D4 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002C064B4D070, 16 bytes long.
 Data: <p &#212;)&#246;           > 70 04 D4 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000002C064B4D340, 16 bytes long.
 Data: < &#192;&#210;)&#246;           > 18 C0 D2 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra