Task 38603870

Name MCL1_A02_A14_r0_1-QUICO_ATM_GAFF2_NAGL_MCL1-5-6-RND9023_0
Workunit 31558073
Created 11 Apr 2026, 5:30:38 UTC
Sent 11 Apr 2026, 5:30:39 UTC
Report deadline 16 Apr 2026, 5:30:39 UTC
Received 13 Apr 2026, 13:30:44 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 650214
Run time 7 hours 42 min 22 sec
CPU time 7 hours 6 min 57 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,772.65 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 480.80 MB
Peak swap size 10.93 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
07:49:55 (6104): wrapper (7.9.26016): starting
07:49:55 (6104): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A14_0.pdb
QB_A02_A14_0.xml
QB_A02_A14.inpcrd
QB_A02_A14_input.yaml
QB_A02_A14.pdb
QB_A02_A14.prmtop
QB_A02_A14_sys.xml
run.bat
run.sh
07:49:57 (6104): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:49:57 (6104): 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\33\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\33\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
15:30:14 (6104): C:/Windows/system32/cmd.exe exited; CPU time 25617.031250
15:30:14 (6104): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 409765547 bytes.
Dumping objects ->
{3835297} normal block at 0x000001C2A8602E10, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835286} normal block at 0x000001C2A8602470, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835275} normal block at 0x000001C2A8602DA0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835264} normal block at 0x000001C2A8602D30, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835253} normal block at 0x000001C2A8602240, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835222} normal block at 0x000001C2AA23CC50, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835211} normal block at 0x000001C2AA29D6E0, 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) : {3835208} normal block at 0x000001C2A85F7F00, 8 bytes long.
 Data: <  S&#168;&#194;   > 00 00 53 A8 C2 01 00 00 
{3834570} normal block at 0x000001C2AA29E3F0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833947} normal block at 0x000001C2A85F7EB0, 8 bytes long.
 Data: <P91&#170;&#194;   > 50 39 31 AA C2 01 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000001C2A8603590, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001C2A85EAF80, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x000001C2A8604620, 16 bytes long.
 Data: < Y`&#168;&#194;           > 08 59 60 A8 C2 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001C2A86048F0, 16 bytes long.
 Data: <&#224;X`&#168;&#194;           > E0 58 60 A8 C2 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001C2A85FD6B0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x000001C2A86048A0, 16 bytes long.
 Data: <&#184;X`&#168;&#194;           > B8 58 60 A8 C2 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001C2A8604DF0, 16 bytes long.
 Data: < X`&#168;&#194;           > 90 58 60 A8 C2 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001C2A86052F0, 16 bytes long.
 Data: <hX`&#168;&#194;           > 68 58 60 A8 C2 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001C2A8604AD0, 16 bytes long.
 Data: <@X`&#168;&#194;           > 40 58 60 A8 C2 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001C2A85FC520, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x000001C2A8605200, 16 bytes long.
 Data: <&#232;Z^&#168;&#194;           > E8 5A 5E A8 C2 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001C2A85FD650, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x000001C2A8605480, 16 bytes long.
 Data: <&#192;Z^&#168;&#194;           > C0 5A 5E A8 C2 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001C2A8605110, 16 bytes long.
 Data: < Z^&#168;&#194;           > 98 5A 5E A8 C2 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001C2A8604940, 16 bytes long.
 Data: <pZ^&#168;&#194;           > 70 5A 5E A8 C2 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001C2A8605070, 16 bytes long.
 Data: <HZ^&#168;&#194;           > 48 5A 5E A8 C2 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001C2A8604A30, 16 bytes long.
 Data: < Z^&#168;&#194;           > 20 5A 5E A8 C2 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001C2A8604850, 16 bytes long.
 Data: <&#248;Y^&#168;&#194;           > F8 59 5E A8 C2 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001C2A85FD530, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{271} normal block at 0x000001C2A8605020, 16 bytes long.
 Data: <&#208;Y^&#168;&#194;           > D0 59 5E A8 C2 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001C2A85E59D0, 320 bytes long.
 Data: < P`&#168;&#194;   0&#213;_&#168;&#194;   > 20 50 60 A8 C2 01 00 00 30 D5 5F A8 C2 01 00 00 
{269} normal block at 0x000001C2A8604FD0, 16 bytes long.
 Data: < X`&#168;&#194;           > 20 58 60 A8 C2 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001C2A86046C0, 16 bytes long.
 Data: <&#248;W`&#168;&#194;           > F8 57 60 A8 C2 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001C2A85FE0D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x000001C2A8605340, 16 bytes long.
 Data: <&#208;W`&#168;&#194;           > D0 57 60 A8 C2 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001C2A85FE010, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x000001C2A86049E0, 16 bytes long.
 Data: < W`&#168;&#194;           > 18 57 60 A8 C2 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001C2A86052A0, 16 bytes long.
 Data: <&#240;V`&#168;&#194;           > F0 56 60 A8 C2 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001C2A8605390, 16 bytes long.
 Data: <&#200;V`&#168;&#194;           > C8 56 60 A8 C2 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001C2A8604800, 16 bytes long.
 Data: <&#160;V`&#168;&#194;           > A0 56 60 A8 C2 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001C2A8604CB0, 16 bytes long.
 Data: <xV`&#168;&#194;           > 78 56 60 A8 C2 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001C2A86051B0, 16 bytes long.
 Data: <PV`&#168;&#194;           > 50 56 60 A8 C2 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001C2A86047B0, 16 bytes long.
 Data: < &#194;_&#168;&#194;           > 10 C2 5F A8 C2 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001C2A85FC210, 40 bytes long.
 Data: <&#176;G`&#168;&#194;   P&#204;#&#170;&#194;   > B0 47 60 A8 C2 01 00 00 50 CC 23 AA C2 01 00 00 
{255} normal block at 0x000001C2A86053E0, 16 bytes long.
 Data: <0V`&#168;&#194;           > 30 56 60 A8 C2 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001C2A8604760, 16 bytes long.
 Data: < V`&#168;&#194;           > 08 56 60 A8 C2 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001C2A85FE190, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x000001C2A8604710, 16 bytes long.
 Data: <&#224;U`&#168;&#194;           > E0 55 60 A8 C2 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000001C2A86055E0, 992 bytes long.
 Data: < G`&#168;&#194;    &#225;_&#168;&#194;   > 10 47 60 A8 C2 01 00 00 90 E1 5F A8 C2 01 00 00 
{87} normal block at 0x000001C2A85FDB30, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x000001C2A85F7A00, 16 bytes long.
 Data: <&#176;&#196;_&#168;&#194;           > B0 C4 5F A8 C2 01 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x000001C2A85FC4B0, 40 bytes long.
 Data: < z_&#168;&#194;   0&#219;_&#168;&#194;   > 00 7A 5F A8 C2 01 00 00 30 DB 5F A8 C2 01 00 00 
{64} normal block at 0x000001C2A85F72D0, 16 bytes long.
 Data: < &#234;&#149;j&#246;           > 80 EA 95 6A F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001C2A85F71E0, 16 bytes long.
 Data: <@&#233;&#149;j&#246;           > 40 E9 95 6A F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001C2A85F7B40, 16 bytes long.
 Data: <&#248;W&#146;j&#246;           > F8 57 92 6A F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001C2A85F7640, 16 bytes long.
 Data: <&#216;W&#146;j&#246;           > D8 57 92 6A F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001C2A85F7C80, 16 bytes long.
 Data: <P &#146;j&#246;           > 50 04 92 6A F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001C2A85F7730, 16 bytes long.
 Data: <0 &#146;j&#246;           > 30 04 92 6A F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001C2A85F75F0, 16 bytes long.
 Data: <&#224; &#146;j&#246;           > E0 02 92 6A F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001C2A85F7C30, 16 bytes long.
 Data: <  &#146;j&#246;           > 10 04 92 6A F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001C2A85F7780, 16 bytes long.
 Data: <p &#146;j&#246;           > 70 04 92 6A F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001C2A85F7FF0, 16 bytes long.
 Data: < &#192; j&#246;           > 18 C0 90 6A F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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