Task 38630599

Name MCL1_RE_A10_A33_r0_4-QUICO_ATM_OpenFF23_NAGL_MCL1_RE-3-6-RND0214_1
Workunit 31579750
Created 25 Apr 2026, 14:39:28 UTC
Sent 25 Apr 2026, 14:39:37 UTC
Report deadline 30 Apr 2026, 14:39:37 UTC
Received 25 Apr 2026, 18:45:46 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 429162
Run time 4 hours 4 min 57 sec
CPU time 3 hours 51 min 40 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 13,281.94 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 469.41 MB
Peak swap size 3.50 GB
Peak disk usage 2.92 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
16:41:53 (14392): wrapper (7.9.26016): starting
16:41:53 (14392): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A33_0.pdb
QB_A10_A33_0.xml
QB_A10_A33.inpcrd
QB_A10_A33_input.yaml
QB_A10_A33.pdb
QB_A10_A33.prmtop
QB_A10_A33_sys.xml
run.bat
run.sh
16:41:54 (14392): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:41:54 (14392): 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 'D:\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 'D:\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
20:45:22 (14392): C:/Windows/system32/cmd.exe exited; CPU time 13900.765625
20:45:22 (14392): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 232630804 bytes.
Dumping objects ->
{3835280} normal block at 0x000002A002DE11E0, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835269} normal block at 0x000002A002DE1560, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835258} normal block at 0x000002A002DE16B0, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835247} normal block at 0x000002A002DE1100, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835236} normal block at 0x000002A002DE0C30, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835205} normal block at 0x000002A002E8D5E0, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835194} normal block at 0x000002A00148B0A0, 85 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) : {3835191} normal block at 0x000002A0013A7FA0, 8 bytes long.
 Data: <  &#195; &#160;   > 00 00 C3 02 A0 02 00 00 
{3834566} normal block at 0x000002A00148AD80, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x000002A0013A78C0, 8 bytes long.
 Data: <&#176;D&#243; &#160;   > B0 44 F3 02 A0 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000002A0013B2750, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002A0013968C0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x000002A0013B3E20, 16 bytes long.
 Data: < M; &#160;           > 88 4D 3B 01 A0 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002A0013B3D30, 16 bytes long.
 Data: <`M; &#160;           > 60 4D 3B 01 A0 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002A0013AC7E0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000002A0013B36A0, 16 bytes long.
 Data: <8M; &#160;           > 38 4D 3B 01 A0 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002A0013B3CE0, 16 bytes long.
 Data: < M; &#160;           > 10 4D 3B 01 A0 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002A0013B4460, 16 bytes long.
 Data: <&#232;L; &#160;           > E8 4C 3B 01 A0 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002A0013B4410, 16 bytes long.
 Data: <&#192;L; &#160;           > C0 4C 3B 01 A0 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002A0013AD870, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000002A0013B45F0, 16 bytes long.
 Data: <Xh9 &#160;           > 58 68 39 01 A0 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002A0013ACEA0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000002A0013B4370, 16 bytes long.
 Data: <0h9 &#160;           > 30 68 39 01 A0 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002A0013B4500, 16 bytes long.
 Data: < h9 &#160;           > 08 68 39 01 A0 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002A0013B4320, 16 bytes long.
 Data: <&#224;g9 &#160;           > E0 67 39 01 A0 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002A0013B42D0, 16 bytes long.
 Data: <&#184;g9 &#160;           > B8 67 39 01 A0 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002A0013B3C90, 16 bytes long.
 Data: < g9 &#160;           > 90 67 39 01 A0 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002A0013B4280, 16 bytes long.
 Data: <hg9 &#160;           > 68 67 39 01 A0 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002A0013ACBA0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x000002A0013B3C40, 16 bytes long.
 Data: <@g9 &#160;           > 40 67 39 01 A0 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002A001396740, 320 bytes long.
 Data: <@<; &#160;   &#160;&#203;: &#160;   > 40 3C 3B 01 A0 02 00 00 A0 CB 3A 01 A0 02 00 00 
{275} normal block at 0x000002A0013B3B00, 16 bytes long.
 Data: <&#160;L; &#160;           > A0 4C 3B 01 A0 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002A0013B45A0, 16 bytes long.
 Data: <xL; &#160;           > 78 4C 3B 01 A0 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002A0013AC780, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000002A0013B3DD0, 16 bytes long.
 Data: <PL; &#160;           > 50 4C 3B 01 A0 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002A0013ACFC0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000002A0013B3B50, 16 bytes long.
 Data: < K; &#160;           > 98 4B 3B 01 A0 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002A0013B3BA0, 16 bytes long.
 Data: <pK; &#160;           > 70 4B 3B 01 A0 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002A0013B41E0, 16 bytes long.
 Data: <HK; &#160;           > 48 4B 3B 01 A0 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002A0013B3A60, 16 bytes long.
 Data: < K; &#160;           > 20 4B 3B 01 A0 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002A0013B3F60, 16 bytes long.
 Data: <&#248;J; &#160;           > F8 4A 3B 01 A0 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002A0013B3F10, 16 bytes long.
 Data: <&#208;J; &#160;           > D0 4A 3B 01 A0 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002A0013B3830, 16 bytes long.
 Data: < &#216;: &#160;           > 00 D8 3A 01 A0 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002A0013AD800, 40 bytes long.
 Data: <08; &#160;   &#224;&#213;&#232; &#160;   > 30 38 3B 01 A0 02 00 00 E0 D5 E8 02 A0 02 00 00 
{261} normal block at 0x000002A0013B4190, 16 bytes long.
 Data: <&#176;J; &#160;           > B0 4A 3B 01 A0 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002A0013B43C0, 16 bytes long.
 Data: < J; &#160;           > 88 4A 3B 01 A0 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002A0013AC540, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000002A0013B3920, 16 bytes long.
 Data: <`J; &#160;           > 60 4A 3B 01 A0 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002A0013B4A60, 992 bytes long.
 Data: < 9; &#160;   @&#197;: &#160;   > 20 39 3B 01 A0 02 00 00 40 C5 3A 01 A0 02 00 00 
{93} normal block at 0x000002A0013AC2A0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000002A0013A7870, 16 bytes long.
 Data: <&#208;&#213;: &#160;           > D0 D5 3A 01 A0 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000002A0013AD5D0, 40 bytes long.
 Data: <px: &#160;   &#160;&#194;: &#160;   > 70 78 3A 01 A0 02 00 00 A0 C2 3A 01 A0 02 00 00 
{70} normal block at 0x000002A0013A77D0, 16 bytes long.
 Data: < &#234;&#215;&#162;&#247;           > 80 EA D7 A2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002A0013A7B40, 16 bytes long.
 Data: <@&#233;&#215;&#162;&#247;           > 40 E9 D7 A2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002A0013A79B0, 16 bytes long.
 Data: <&#248;W&#212;&#162;&#247;           > F8 57 D4 A2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002A0013A7960, 16 bytes long.
 Data: <&#216;W&#212;&#162;&#247;           > D8 57 D4 A2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002A0013A7B90, 16 bytes long.
 Data: <P &#212;&#162;&#247;           > 50 04 D4 A2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002A0013A74B0, 16 bytes long.
 Data: <0 &#212;&#162;&#247;           > 30 04 D4 A2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002A0013A7F50, 16 bytes long.
 Data: <&#224; &#212;&#162;&#247;           > E0 02 D4 A2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002A0013A7690, 16 bytes long.
 Data: <  &#212;&#162;&#247;           > 10 04 D4 A2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002A0013A8400, 16 bytes long.
 Data: <p &#212;&#162;&#247;           > 70 04 D4 A2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002A0013A75F0, 16 bytes long.
 Data: < &#192;&#210;&#162;&#247;           > 18 C0 D2 A2 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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