Task 38608720

Name MCL1_A08_A40_r0_3-QUICO_ATM_GAFF2_NAGL_MCL1-2-6-RND1736_2
Workunit 31556308
Created 14 Apr 2026, 17:57:20 UTC
Sent 14 Apr 2026, 17:57:48 UTC
Report deadline 19 Apr 2026, 17:57:48 UTC
Received 15 Apr 2026, 11:53:06 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 609709
Run time 2 hours 8 min 49 sec
CPU time 2 hours 8 min 49 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 44,754.50 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 523.49 MB
Peak swap size 12.69 GB
Peak disk usage 4.06 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
11:48:34 (21628): wrapper (7.9.26016): starting
11:48:34 (21628): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A40_0.pdb
QB_A08_A40_0.xml
QB_A08_A40.inpcrd
QB_A08_A40_input.yaml
QB_A08_A40.pdb
QB_A08_A40.prmtop
QB_A08_A40_sys.xml
run.bat
run.sh
11:48:35 (21628): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:48:35 (21628): 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:\BOINC\Data\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 'D:\BOINC\Data\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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
13:52:37 (21628): C:/Windows/system32/cmd.exe exited; CPU time 7729.984375
13:52:37 (21628): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 133872717 bytes.
Dumping objects ->
{3835253} normal block at 0x000001B621F890B0, 48 bytes long.
 Data: <PATH=D:\BOINC\Da> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 44 61 
{3835242} normal block at 0x000001B621F832E0, 32 bytes long.
 Data: <HOME=D:\BOINC\Da> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5C 44 61 
{3835231} normal block at 0x000001B621F81EA0, 32 bytes long.
 Data: <TMP=D:\BOINC\Dat> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 44 61 74 
{3835220} normal block at 0x000001B621F827A0, 32 bytes long.
 Data: <TEMP=D:\BOINC\Da> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 44 61 
{3835209} normal block at 0x000001B621F830A0, 32 bytes long.
 Data: <TMPDIR=D:\BOINC\> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5C 
{3835178} normal block at 0x000001B621F894A0, 48 bytes long.
 Data: <PATH=D:\BOINC\Da> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 44 61 
{3835167} normal block at 0x000001B6202B29F0, 140 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) : {3835164} normal block at 0x000001B62025B270, 8 bytes long.
 Data: <  b &#182;   > 00 00 62 20 B6 01 00 00 
{3834565} normal block at 0x000001B6202B18E0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833981} normal block at 0x000001B62025B9F0, 8 bytes long.
 Data: < &#225;$ &#182;   > 80 E1 24 20 B6 01 00 00 
..\zip\boinc_zip.cpp(122) : {322} normal block at 0x000001B620251D00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{307} normal block at 0x000001B620252C10, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{306} normal block at 0x000001B620266960, 16 bytes long.
 Data: <&#248;{& &#182;           > F8 7B 26 20 B6 01 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x000001B620267090, 16 bytes long.
 Data: <&#208;{& &#182;           > D0 7B 26 20 B6 01 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x000001B620260510, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{303} normal block at 0x000001B620267810, 16 bytes long.
 Data: <&#168;{& &#182;           > A8 7B 26 20 B6 01 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x000001B620267770, 16 bytes long.
 Data: < {& &#182;           > 80 7B 26 20 B6 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001B620267680, 16 bytes long.
 Data: <X{& &#182;           > 58 7B 26 20 B6 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001B620266F00, 16 bytes long.
 Data: <0{& &#182;           > 30 7B 26 20 B6 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001B620262DD0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{298} normal block at 0x000001B620266B40, 16 bytes long.
 Data: <&#168; % &#182;           > A8 08 25 20 B6 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001B620260DB0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{296} normal block at 0x000001B620266FA0, 16 bytes long.
 Data: <  % &#182;           > 80 08 25 20 B6 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001B620267630, 16 bytes long.
 Data: <X % &#182;           > 58 08 25 20 B6 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001B6202675E0, 16 bytes long.
 Data: <0 % &#182;           > 30 08 25 20 B6 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001B620266A00, 16 bytes long.
 Data: <  % &#182;           > 08 08 25 20 B6 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001B620266E60, 16 bytes long.
 Data: <&#224; % &#182;           > E0 07 25 20 B6 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001B620267590, 16 bytes long.
 Data: <&#184; % &#182;           > B8 07 25 20 B6 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001B620260330, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{288} normal block at 0x000001B620266AA0, 16 bytes long.
 Data: <  % &#182;           > 90 07 25 20 B6 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001B620250790, 320 bytes long.
 Data: <&#160;j& &#182;   0 & &#182;   > A0 6A 26 20 B6 01 00 00 30 03 26 20 B6 01 00 00 
{286} normal block at 0x000001B620266910, 16 bytes long.
 Data: < {& &#182;           > 10 7B 26 20 B6 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001B620267360, 16 bytes long.
 Data: <&#232;z& &#182;           > E8 7A 26 20 B6 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001B620260690, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{283} normal block at 0x000001B620266C80, 16 bytes long.
 Data: <&#192;z& &#182;           > C0 7A 26 20 B6 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001B6202602D0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{281} normal block at 0x000001B620267310, 16 bytes long.
 Data: < z& &#182;           > 08 7A 26 20 B6 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001B620267040, 16 bytes long.
 Data: <&#224;y& &#182;           > E0 79 26 20 B6 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001B620267720, 16 bytes long.
 Data: <&#184;y& &#182;           > B8 79 26 20 B6 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001B620267540, 16 bytes long.
 Data: < y& &#182;           > 90 79 26 20 B6 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001B6202674A0, 16 bytes long.
 Data: <hy& &#182;           > 68 79 26 20 B6 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001B6202672C0, 16 bytes long.
 Data: <@y& &#182;           > 40 79 26 20 B6 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001B620266D20, 16 bytes long.
 Data: <P*& &#182;           > 50 2A 26 20 B6 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001B620262A50, 40 bytes long.
 Data: < m& &#182;   &#160;&#148;&#248;!&#182;   > 20 6D 26 20 B6 01 00 00 A0 94 F8 21 B6 01 00 00 
{272} normal block at 0x000001B620267220, 16 bytes long.
 Data: < y& &#182;           > 20 79 26 20 B6 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001B620266CD0, 16 bytes long.
 Data: <&#248;x& &#182;           > F8 78 26 20 B6 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001B620260A50, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{269} normal block at 0x000001B620266C30, 16 bytes long.
 Data: <&#208;x& &#182;           > D0 78 26 20 B6 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001B6202678D0, 992 bytes long.
 Data: <0l& &#182;   P & &#182;   > 30 6C 26 20 B6 01 00 00 50 0A 26 20 B6 01 00 00 
{104} normal block at 0x000001B620260570, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{103} normal block at 0x000001B62025BF90, 16 bytes long.
 Data: <&#240;,& &#182;           > F0 2C 26 20 B6 01 00 00 00 00 00 00 00 00 00 00 
{102} normal block at 0x000001B620262CF0, 40 bytes long.
 Data: < &#191;% &#182;   p & &#182;   > 90 BF 25 20 B6 01 00 00 70 05 26 20 B6 01 00 00 
{81} normal block at 0x000001B62025BEF0, 16 bytes long.
 Data: < &#234;&#251;&#132;&#246;           > 80 EA FB 84 F6 7F 00 00 00 00 00 00 00 00 00 00 
{80} normal block at 0x000001B62025BF40, 16 bytes long.
 Data: <@&#233;&#251;&#132;&#246;           > 40 E9 FB 84 F6 7F 00 00 00 00 00 00 00 00 00 00 
{79} normal block at 0x000001B62025BFE0, 16 bytes long.
 Data: <&#248;W&#248;&#132;&#246;           > F8 57 F8 84 F6 7F 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x000001B62025B9A0, 16 bytes long.
 Data: <&#216;W&#248;&#132;&#246;           > D8 57 F8 84 F6 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x000001B62025B4A0, 16 bytes long.
 Data: <P &#248;&#132;&#246;           > 50 04 F8 84 F6 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x000001B62025B950, 16 bytes long.
 Data: <0 &#248;&#132;&#246;           > 30 04 F8 84 F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000001B62025BEA0, 16 bytes long.
 Data: <&#224; &#248;&#132;&#246;           > E0 02 F8 84 F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001B62025BE50, 16 bytes long.
 Data: <  &#248;&#132;&#246;           > 10 04 F8 84 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001B62025B900, 16 bytes long.
 Data: <p &#248;&#132;&#246;           > 70 04 F8 84 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001B62025BD60, 16 bytes long.
 Data: < &#192;&#246;&#132;&#246;           > 18 C0 F6 84 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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