Task 38605517

Name BACE_A05_A12_r0_2-QUICO_ATM_GAFF2_NAGL_BACE-3-6-RND0599_0
Workunit 31559390
Created 13 Apr 2026, 20:04:59 UTC
Sent 13 Apr 2026, 20:05:01 UTC
Report deadline 18 Apr 2026, 20:05:01 UTC
Received 14 Apr 2026, 15:53:18 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651947
Run time 19 hours 46 min 30 sec
CPU time 18 hours 38 min 59 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 2,240.24 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 580.88 MB
Peak swap size 6.64 GB
Peak disk usage 3.04 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
16:08:23 (9836): wrapper (7.9.26016): starting
16:08:23 (9836): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A12_0.pdb
QB_A05_A12_0.xml
QB_A05_A12.inpcrd
QB_A05_A12_input.yaml
QB_A05_A12.pdb
QB_A05_A12.prmtop
QB_A05_A12_sys.xml
run.bat
run.sh
16:08:25 (9836): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:08:25 (9836): 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\9\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\9\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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
11:52:46 (9836): C:/Windows/system32/cmd.exe exited; CPU time 67139.687500
11:52:46 (9836): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 885016441 bytes.
Dumping objects ->
{3835203} normal block at 0x000001F92520DF40, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835192} normal block at 0x000001F92520DB50, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835181} normal block at 0x000001F92520DE60, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835170} normal block at 0x000001F92520D5A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835159} normal block at 0x000001F92512B7E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835128} normal block at 0x000001F926C1C2F0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835117} normal block at 0x000001F926C7DA60, 102 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) : {3835114} normal block at 0x000001F92512EED0, 8 bytes long.
 Data: <   %&#249;   > 00 00 0C 25 F9 01 00 00 
{3834517} normal block at 0x000001F926C7DC70, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833939} normal block at 0x000001F92512EE80, 8 bytes long.
 Data: <&#240;&#231;&#183;&&#249;   > F0 E7 B7 26 F9 01 00 00 
..\zip\boinc_zip.cpp(122) : {301} normal block at 0x000001F925130D80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001F925115AA0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{285} normal block at 0x000001F925127740, 16 bytes long.
 Data: <h" %&#249;           > 68 22 13 25 F9 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001F9251276F0, 16 bytes long.
 Data: <@" %&#249;           > 40 22 13 25 F9 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001F92512D240, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{282} normal block at 0x000001F9251276A0, 16 bytes long.
 Data: < " %&#249;           > 18 22 13 25 F9 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F925127600, 16 bytes long.
 Data: <&#240;! %&#249;           > F0 21 13 25 F9 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001F925127650, 16 bytes long.
 Data: <&#200;! %&#249;           > C8 21 13 25 F9 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001F925127560, 16 bytes long.
 Data: <&#160;! %&#249;           > A0 21 13 25 F9 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001F92512B9A0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{277} normal block at 0x000001F925126DE0, 16 bytes long.
 Data: <8Z %&#249;           > 38 5A 11 25 F9 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001F92512CEE0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{275} normal block at 0x000001F925126D90, 16 bytes long.
 Data: < Z %&#249;           > 10 5A 11 25 F9 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001F925126CF0, 16 bytes long.
 Data: <&#232;Y %&#249;           > E8 59 11 25 F9 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001F925127510, 16 bytes long.
 Data: <&#192;Y %&#249;           > C0 59 11 25 F9 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001F925126FC0, 16 bytes long.
 Data: < Y %&#249;           > 98 59 11 25 F9 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001F92512F420, 16 bytes long.
 Data: <pY %&#249;           > 70 59 11 25 F9 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001F92512EFC0, 16 bytes long.
 Data: <HY %&#249;           > 48 59 11 25 F9 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001F92512CCA0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{267} normal block at 0x000001F92512F380, 16 bytes long.
 Data: < Y %&#249;           > 20 59 11 25 F9 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001F925115920, 320 bytes long.
 Data: < &#243; %&#249;   &#160;&#204; %&#249;   > 80 F3 12 25 F9 01 00 00 A0 CC 12 25 F9 01 00 00 
{265} normal block at 0x000001F92512F3D0, 16 bytes long.
 Data: < ! %&#249;           > 80 21 13 25 F9 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001F92512F290, 16 bytes long.
 Data: <X! %&#249;           > 58 21 13 25 F9 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001F92512CAC0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{262} normal block at 0x000001F92512F330, 16 bytes long.
 Data: <0! %&#249;           > 30 21 13 25 F9 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001F92512CDC0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{260} normal block at 0x000001F92512EF70, 16 bytes long.
 Data: <x  %&#249;           > 78 20 13 25 F9 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001F92512EF20, 16 bytes long.
 Data: <P  %&#249;           > 50 20 13 25 F9 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001F92512F2E0, 16 bytes long.
 Data: <(  %&#249;           > 28 20 13 25 F9 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001F92512EE30, 16 bytes long.
 Data: <   %&#249;           > 00 20 13 25 F9 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001F92512EDE0, 16 bytes long.
 Data: <&#216;  %&#249;           > D8 1F 13 25 F9 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001F92512F240, 16 bytes long.
 Data: <&#176;  %&#249;           > B0 1F 13 25 F9 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001F92512F1F0, 16 bytes long.
 Data: <&#192;&#184; %&#249;           > C0 B8 12 25 F9 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001F92512B8C0, 40 bytes long.
 Data: <&#240;&#241; %&#249;   &#240;&#194;&#193;&&#249;   > F0 F1 12 25 F9 01 00 00 F0 C2 C1 26 F9 01 00 00 
{251} normal block at 0x000001F92512F1A0, 16 bytes long.
 Data: <   %&#249;           > 90 1F 13 25 F9 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000001F92512F010, 16 bytes long.
 Data: <h  %&#249;           > 68 1F 13 25 F9 01 00 00 00 00 00 00 00 00 00 00 
{249} normal block at 0x000001F92512D720, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{248} normal block at 0x000001F92512ED90, 16 bytes long.
 Data: <@  %&#249;           > 40 1F 13 25 F9 01 00 00 00 00 00 00 00 00 00 00 
{247} normal block at 0x000001F925131F40, 992 bytes long.
 Data: < &#237; %&#249;    &#215; %&#249;   > 90 ED 12 25 F9 01 00 00 20 D7 12 25 F9 01 00 00 
{83} normal block at 0x000001F92512D300, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{82} normal block at 0x000001F925126F20, 16 bytes long.
 Data: <&#240;&#186; %&#249;           > F0 BA 12 25 F9 01 00 00 00 00 00 00 00 00 00 00 
{81} normal block at 0x000001F92512BAF0, 40 bytes long.
 Data: < o %&#249;    &#211; %&#249;   > 20 6F 12 25 F9 01 00 00 00 D3 12 25 F9 01 00 00 
{60} normal block at 0x000001F925126E80, 16 bytes long.
 Data: < &#234;&#214;&#150;&#247;           > 80 EA D6 96 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001F925127330, 16 bytes long.
 Data: <@&#233;&#214;&#150;&#247;           > 40 E9 D6 96 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001F9251271F0, 16 bytes long.
 Data: <&#248;W&#211;&#150;&#247;           > F8 57 D3 96 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001F925126C50, 16 bytes long.
 Data: <&#216;W&#211;&#150;&#247;           > D8 57 D3 96 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001F925126930, 16 bytes long.
 Data: <P &#211;&#150;&#247;           > 50 04 D3 96 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001F925127380, 16 bytes long.
 Data: <0 &#211;&#150;&#247;           > 30 04 D3 96 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001F9251268E0, 16 bytes long.
 Data: <&#224; &#211;&#150;&#247;           > E0 02 D3 96 F7 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x000001F9251271A0, 16 bytes long.
 Data: <  &#211;&#150;&#247;           > 10 04 D3 96 F7 7F 00 00 00 00 00 00 00 00 00 00 
{52} normal block at 0x000001F925127150, 16 bytes long.
 Data: <p &#211;&#150;&#247;           > 70 04 D3 96 F7 7F 00 00 00 00 00 00 00 00 00 00 
{51} normal block at 0x000001F925126E30, 16 bytes long.
 Data: < &#192;&#209;&#150;&#247;           > 18 C0 D1 96 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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