Task 38602304

Name MCL1_A24_A29_r0_1-QUICO_ATM_GAFF2_NAGL_MCL1-3-6-RND6645_0
Workunit 31556737
Created 9 Apr 2026, 23:55:00 UTC
Sent 9 Apr 2026, 23:55:11 UTC
Report deadline 14 Apr 2026, 23:55:11 UTC
Received 10 Apr 2026, 7:18:09 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 640833
Run time 7 hours 22 min 26 sec
CPU time 7 hours 12 min 1 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 2,507.34 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 495.16 MB
Peak swap size 10.94 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
01:56:47 (37552): wrapper (7.9.26016): starting
01:56:47 (37552): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A29_0.pdb
QB_A24_A29_0.xml
QB_A24_A29.inpcrd
QB_A24_A29_input.yaml
QB_A24_A29.pdb
QB_A24_A29.prmtop
QB_A24_A29_sys.xml
run.bat
run.sh
01:56:48 (37552): Library/usr/bin/tar.exe exited; CPU time 0.015625
01:56:48 (37552): 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\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:\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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
09:17:46 (37552): C:/Windows/system32/cmd.exe exited; CPU time 25921.109375
09:17:46 (37552): 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: 403390211 bytes.
Dumping objects ->
{3835195} normal block at 0x0000021BA71FD6D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835184} normal block at 0x0000021BA54B60E0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835173} normal block at 0x0000021BA54B6000, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835162} normal block at 0x0000021BA54B5F90, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835151} normal block at 0x0000021BA54B6070, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835120} normal block at 0x0000021BA724C5C0, 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) : {3835107} normal block at 0x0000021BA54AE750, 8 bytes long.
 Data: <  F&#165;    > 00 00 46 A5 1B 02 00 00 
{3833957} normal block at 0x0000021BA54AE2F0, 8 bytes long.
 Data: <p&#215;I&#165;    > 70 D7 49 A5 1B 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000021BA54A2200, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000021BA54A26D0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x0000021BA54B7340, 16 bytes long.
 Data: <xwK&#165;            > 78 77 4B A5 1B 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000021BA54B6FD0, 16 bytes long.
 Data: <PwK&#165;            > 50 77 4B A5 1B 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000021BA54B1C40, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x0000021BA54B66C0, 16 bytes long.
 Data: <(wK&#165;            > 28 77 4B A5 1B 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000021BA54B72F0, 16 bytes long.
 Data: < wK&#165;            > 00 77 4B A5 1B 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000021BA54B6800, 16 bytes long.
 Data: <&#216;vK&#165;            > D8 76 4B A5 1B 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000021BA54B6EE0, 16 bytes long.
 Data: <&#176;vK&#165;            > B0 76 4B A5 1B 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000021BA54B6380, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x0000021BA54B70C0, 16 bytes long.
 Data: <  J&#165;            > 88 0D 4A A5 1B 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000021BA54B2600, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x0000021BA54B6E90, 16 bytes long.
 Data: <` J&#165;            > 60 0D 4A A5 1B 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000021BA54B71B0, 16 bytes long.
 Data: <8 J&#165;            > 38 0D 4A A5 1B 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000021BA54B6490, 16 bytes long.
 Data: <  J&#165;            > 10 0D 4A A5 1B 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000021BA54B6620, 16 bytes long.
 Data: <&#232; J&#165;            > E8 0C 4A A5 1B 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000021BA54B6A80, 16 bytes long.
 Data: <&#192; J&#165;            > C0 0C 4A A5 1B 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000021BA54B6A30, 16 bytes long.
 Data: <  J&#165;            > 98 0C 4A A5 1B 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000021BA54B1A00, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x0000021BA54B6DF0, 16 bytes long.
 Data: <p J&#165;            > 70 0C 4A A5 1B 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000021BA54A0C70, 320 bytes long.
 Data: <&#240;mK&#165;      K&#165;    > F0 6D 4B A5 1B 02 00 00 00 1A 4B A5 1B 02 00 00 
{274} normal block at 0x0000021BA54B6CB0, 16 bytes long.
 Data: < vK&#165;            > 90 76 4B A5 1B 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000021BA54B72A0, 16 bytes long.
 Data: <hvK&#165;            > 68 76 4B A5 1B 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000021BA54B1E20, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x0000021BA54B6D50, 16 bytes long.
 Data: <@vK&#165;            > 40 76 4B A5 1B 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000021BA54B1D00, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x0000021BA54B6990, 16 bytes long.
 Data: < uK&#165;            > 88 75 4B A5 1B 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000021BA54B6C10, 16 bytes long.
 Data: <`uK&#165;            > 60 75 4B A5 1B 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000021BA54B7250, 16 bytes long.
 Data: <8uK&#165;            > 38 75 4B A5 1B 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000021BA54B6BC0, 16 bytes long.
 Data: < uK&#165;            > 10 75 4B A5 1B 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000021BA54B7200, 16 bytes long.
 Data: <&#232;tK&#165;            > E8 74 4B A5 1B 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000021BA54B6D00, 16 bytes long.
 Data: <&#192;tK&#165;            > C0 74 4B A5 1B 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000021BA54B6850, 16 bytes long.
 Data: <@^K&#165;            > 40 5E 4B A5 1B 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000021BA54B5E40, 40 bytes long.
 Data: <PhK&#165;    &#192;&#197;$&#167;    > 50 68 4B A5 1B 02 00 00 C0 C5 24 A7 1B 02 00 00 
{260} normal block at 0x0000021BA54B7020, 16 bytes long.
 Data: <&#160;tK&#165;            > A0 74 4B A5 1B 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000021BA54B6710, 16 bytes long.
 Data: <xtK&#165;            > 78 74 4B A5 1B 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000021BA54B2240, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x0000021BA54B6DA0, 16 bytes long.
 Data: <PtK&#165;            > 50 74 4B A5 1B 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000021BA54B7450, 992 bytes long.
 Data: <&#160;mK&#165;    @"K&#165;    > A0 6D 4B A5 1B 02 00 00 40 22 4B A5 1B 02 00 00 
{92} normal block at 0x0000021BA54B22A0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x0000021BA54AE2A0, 16 bytes long.
 Data: <&#160;&#227;I&#165;            > A0 E3 49 A5 1B 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000021BA549E3A0, 40 bytes long.
 Data: <&#160;&#226;J&#165;    &#160;"K&#165;    > A0 E2 4A A5 1B 02 00 00 A0 22 4B A5 1B 02 00 00 
{69} normal block at 0x0000021BA54AE890, 16 bytes long.
 Data: < &#234; &#230;&#246;           > 80 EA 9D E6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000021BA54AE660, 16 bytes long.
 Data: <@&#233; &#230;&#246;           > 40 E9 9D E6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000021BA54AE250, 16 bytes long.
 Data: <&#248;W&#154;&#230;&#246;           > F8 57 9A E6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000021BA54AE0C0, 16 bytes long.
 Data: <&#216;W&#154;&#230;&#246;           > D8 57 9A E6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000021BA54AEAC0, 16 bytes long.
 Data: <P &#154;&#230;&#246;           > 50 04 9A E6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000021BA54AE160, 16 bytes long.
 Data: <0 &#154;&#230;&#246;           > 30 04 9A E6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000021BA54AEE30, 16 bytes long.
 Data: <&#224; &#154;&#230;&#246;           > E0 02 9A E6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000021BA54AEA70, 16 bytes long.
 Data: <  &#154;&#230;&#246;           > 10 04 9A E6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000021BA54AE980, 16 bytes long.
 Data: <p &#154;&#230;&#246;           > 70 04 9A E6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000021BA54AECF0, 16 bytes long.
 Data: < &#192; &#230;&#246;           > 18 C0 98 E6 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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