Task 38631985

Name MCL1_RE_A14_A30_r0_2-QUICO_ATM_GAFF2_NAGL_MCL1_RE-4-6-RND4262_0
Workunit 31580973
Created 26 Apr 2026, 6:03:14 UTC
Sent 26 Apr 2026, 6:03:22 UTC
Report deadline 1 May 2026, 6:03:22 UTC
Received 26 Apr 2026, 9:27:54 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 641842
Run time 3 hours 16 min 7 sec
CPU time 3 hours 13 min 2 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,398.96 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 461.65 MB
Peak swap size 6.52 GB
Peak disk usage 2.92 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
01:12:02 (12740): wrapper (7.9.26016): starting
01:12:02 (12740): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A30_0.pdb
QB_A14_A30_0.xml
QB_A14_A30.inpcrd
QB_A14_A30_input.yaml
QB_A14_A30.pdb
QB_A14_A30.prmtop
QB_A14_A30_sys.xml
run.bat
run.sh
01:12:03 (12740): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:12:03 (12740): 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\1\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\1\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
04:26:57 (12740): C:/Windows/system32/cmd.exe exited; CPU time 11582.515625
04:26:57 (12740): 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: 212698559 bytes.
Dumping objects ->
{3835254} normal block at 0x0000013678C79570, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835243} normal block at 0x0000013678C54100, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835232} normal block at 0x0000013678C54090, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835221} normal block at 0x0000013678C54020, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835210} normal block at 0x0000013678C53CA0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835179} normal block at 0x000001367AA2A530, 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) : {3835166} normal block at 0x0000013678C4D140, 8 bytes long.
 Data: <   y6   > 00 00 1A 79 36 01 00 00 
{3833959} normal block at 0x0000013678C4DCD0, 8 bytes long.
 Data: < !&#168;z6   > 90 21 A8 7A 36 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000013678C41040, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000013678C41CC0, 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 0x0000013678C54DE0, 16 bytes long.
 Data: <&#248;X&#197;x6           > F8 58 C5 78 36 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000013678C55380, 16 bytes long.
 Data: <&#208;X&#197;x6           > D0 58 C5 78 36 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000013678C51630, 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 0x0000013678C54C50, 16 bytes long.
 Data: <&#168;X&#197;x6           > A8 58 C5 78 36 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000013678C54C00, 16 bytes long.
 Data: < X&#197;x6           > 80 58 C5 78 36 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000013678C55560, 16 bytes long.
 Data: <XX&#197;x6           > 58 58 C5 78 36 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000013678C54BB0, 16 bytes long.
 Data: <0X&#197;x6           > 30 58 C5 78 36 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000013678C53A00, 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 0x0000013678C54AC0, 16 bytes long.
 Data: <  &#196;x6           > 88 07 C4 78 36 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000013678C515D0, 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 0x0000013678C54840, 16 bytes long.
 Data: <` &#196;x6           > 60 07 C4 78 36 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000013678C547F0, 16 bytes long.
 Data: <8 &#196;x6           > 38 07 C4 78 36 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000013678C54F70, 16 bytes long.
 Data: <  &#196;x6           > 10 07 C4 78 36 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000013678C54A20, 16 bytes long.
 Data: <&#232; &#196;x6           > E8 06 C4 78 36 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000013678C55060, 16 bytes long.
 Data: <&#192; &#196;x6           > C0 06 C4 78 36 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000013678C54B10, 16 bytes long.
 Data: <  &#196;x6           > 98 06 C4 78 36 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000013678C514B0, 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 0x0000013678C552E0, 16 bytes long.
 Data: <p &#196;x6           > 70 06 C4 78 36 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000013678C40670, 320 bytes long.
 Data: <&#224;R&#197;x6   &#176; &#197;x6   > E0 52 C5 78 36 01 00 00 B0 14 C5 78 36 01 00 00 
{275} normal block at 0x0000013678C54980, 16 bytes long.
 Data: < X&#197;x6           > 10 58 C5 78 36 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000013678C55290, 16 bytes long.
 Data: <&#232;W&#197;x6           > E8 57 C5 78 36 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000013678C50D90, 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 0x0000013678C55470, 16 bytes long.
 Data: <&#192;W&#197;x6           > C0 57 C5 78 36 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000013678C50F70, 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 0x0000013678C547A0, 16 bytes long.
 Data: < W&#197;x6           > 08 57 C5 78 36 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000013678C54930, 16 bytes long.
 Data: <&#224;V&#197;x6           > E0 56 C5 78 36 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000013678C549D0, 16 bytes long.
 Data: <&#184;V&#197;x6           > B8 56 C5 78 36 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000013678C550B0, 16 bytes long.
 Data: < V&#197;x6           > 90 56 C5 78 36 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000013678C55510, 16 bytes long.
 Data: <hV&#197;x6           > 68 56 C5 78 36 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000013678C54E30, 16 bytes long.
 Data: <@V&#197;x6           > 40 56 C5 78 36 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000013678C54610, 16 bytes long.
 Data: <@?&#197;x6           > 40 3F C5 78 36 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000013678C53F40, 40 bytes long.
 Data: < F&#197;x6   0&#165;&#162;z6   > 10 46 C5 78 36 01 00 00 30 A5 A2 7A 36 01 00 00 
{261} normal block at 0x0000013678C54B60, 16 bytes long.
 Data: < V&#197;x6           > 20 56 C5 78 36 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000013678C55420, 16 bytes long.
 Data: <&#248;U&#197;x6           > F8 55 C5 78 36 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000013678C51030, 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 0x0000013678C554C0, 16 bytes long.
 Data: <&#208;U&#197;x6           > D0 55 C5 78 36 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000013678C555D0, 992 bytes long.
 Data: <&#192;T&#197;x6   0 &#197;x6   > C0 54 C5 78 36 01 00 00 30 10 C5 78 36 01 00 00 
{93} normal block at 0x0000013678C50C70, 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 0x0000013678C4D730, 16 bytes long.
 Data: < &#233;&#195;x6           > 00 E9 C3 78 36 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000013678C3E900, 40 bytes long.
 Data: <0&#215;&#196;x6   p &#197;x6   > 30 D7 C4 78 36 01 00 00 70 0C C5 78 36 01 00 00 
{70} normal block at 0x0000013678C4D4B0, 16 bytes long.
 Data: < &#234; &#199;&#247;           > 80 EA 0F C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000013678C4D050, 16 bytes long.
 Data: <@&#233; &#199;&#247;           > 40 E9 0F C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000013678C4D870, 16 bytes long.
 Data: <&#248;W &#199;&#247;           > F8 57 0C C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000013678C4D230, 16 bytes long.
 Data: <&#216;W &#199;&#247;           > D8 57 0C C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000013678C4D190, 16 bytes long.
 Data: <P  &#199;&#247;           > 50 04 0C C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000013678C4DD20, 16 bytes long.
 Data: <0  &#199;&#247;           > 30 04 0C C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000013678C4DD70, 16 bytes long.
 Data: <&#224;  &#199;&#247;           > E0 02 0C C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000013678C4DB90, 16 bytes long.
 Data: <   &#199;&#247;           > 10 04 0C C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000013678C4D3C0, 16 bytes long.
 Data: <p  &#199;&#247;           > 70 04 0C C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000013678C4D280, 16 bytes long.
 Data: < &#192; &#199;&#247;           > 18 C0 0A C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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