Task 38599970

Name MCL1_A37_A32_r0_2-QUICO_ATM_GAFF2_NAGL_MCL1-1-6-RND1085_1
Workunit 31554684
Created 8 Apr 2026, 22:48:46 UTC
Sent 8 Apr 2026, 22:48:49 UTC
Report deadline 13 Apr 2026, 22:48:49 UTC
Received 9 Apr 2026, 12:41:57 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 622623
Run time 5 hours 39 min 33 sec
CPU time 5 hours 39 min 33 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 4,703.52 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 449.25 MB
Peak swap size 4.91 GB
Peak disk usage 4.18 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
00:04:37 (51644): wrapper (7.9.26016): starting
00:04:37 (51644): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A37_A32_0.pdb
QB_A37_A32_0.xml
QB_A37_A32.inpcrd
QB_A37_A32_input.yaml
QB_A37_A32.pdb
QB_A37_A32.prmtop
QB_A37_A32_sys.xml
run.bat
run.sh
00:04:38 (51644): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:04:38 (51644): 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 'B:\Boinc\Boinc-data\slots\13\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 'B:\Boinc\Boinc-data\slots\13\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
05:41:27 (51644): C:/Windows/system32/cmd.exe exited; CPU time 20373.984375
05:41:27 (51644): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 328882131 bytes.
Dumping objects ->
{3835278} normal block at 0x000001E8C9876F50, 48 bytes long.
 Data: <PATH=B:\Boinc\Bo> 50 41 54 48 3D 42 3A 5C 42 6F 69 6E 63 5C 42 6F 
{3835267} normal block at 0x000001E8C9876700, 48 bytes long.
 Data: <HOME=B:\Boinc\Bo> 48 4F 4D 45 3D 42 3A 5C 42 6F 69 6E 63 5C 42 6F 
{3835256} normal block at 0x000001E8C9876460, 48 bytes long.
 Data: <TMP=B:\Boinc\Boi> 54 4D 50 3D 42 3A 5C 42 6F 69 6E 63 5C 42 6F 69 
{3835245} normal block at 0x000001E8C9876690, 48 bytes long.
 Data: <TEMP=B:\Boinc\Bo> 54 45 4D 50 3D 42 3A 5C 42 6F 69 6E 63 5C 42 6F 
{3835234} normal block at 0x000001E8C9876FC0, 48 bytes long.
 Data: <TMPDIR=B:\Boinc\> 54 4D 50 44 49 52 3D 42 3A 5C 42 6F 69 6E 63 5C 
{3835203} normal block at 0x000001E8CB35CA00, 64 bytes long.
 Data: <PATH=B:\Boinc\Bo> 50 41 54 48 3D 42 3A 5C 42 6F 69 6E 63 5C 42 6F 
{3835192} normal block at 0x000001E8CB353C10, 141 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) : {3835189} normal block at 0x000001E8C9847160, 8 bytes long.
 Data: <  &#130;&#201;&#232;   > 00 00 82 C9 E8 01 00 00 
{3834565} normal block at 0x000001E8CB353CE0, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x000001E8C9846B20, 8 bytes long.
 Data: <`tF&#203;&#232;   > 60 74 46 CB E8 01 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001E8C9850A30, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001E8C9835FE0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x000001E8C9852380, 16 bytes long.
 Data: <&#184;A&#133;&#201;&#232;           > B8 41 85 C9 E8 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001E8C9851BB0, 16 bytes long.
 Data: < A&#133;&#201;&#232;           > 90 41 85 C9 E8 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001E8C984BF20, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x000001E8C9852330, 16 bytes long.
 Data: <hA&#133;&#201;&#232;           > 68 41 85 C9 E8 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001E8C9852A10, 16 bytes long.
 Data: <@A&#133;&#201;&#232;           > 40 41 85 C9 E8 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001E8C98521A0, 16 bytes long.
 Data: < A&#133;&#201;&#232;           > 18 41 85 C9 E8 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001E8C98529C0, 16 bytes long.
 Data: <&#240;@&#133;&#201;&#232;           > F0 40 85 C9 E8 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001E8C984DB40, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x000001E8C9851E30, 16 bytes long.
 Data: <&#248;&#179;&#131;&#201;&#232;           > F8 B3 83 C9 E8 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001E8C984BE60, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x000001E8C9851D90, 16 bytes long.
 Data: <&#208;&#179;&#131;&#201;&#232;           > D0 B3 83 C9 E8 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E8C9852650, 16 bytes long.
 Data: <&#168;&#179;&#131;&#201;&#232;           > A8 B3 83 C9 E8 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001E8C9852970, 16 bytes long.
 Data: < &#179;&#131;&#201;&#232;           > 80 B3 83 C9 E8 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001E8C9852240, 16 bytes long.
 Data: <X&#179;&#131;&#201;&#232;           > 58 B3 83 C9 E8 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001E8C9851B60, 16 bytes long.
 Data: <0&#179;&#131;&#201;&#232;           > 30 B3 83 C9 E8 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001E8C98526A0, 16 bytes long.
 Data: < &#179;&#131;&#201;&#232;           > 08 B3 83 C9 E8 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001E8C984C040, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x000001E8C98528D0, 16 bytes long.
 Data: <&#224;&#178;&#131;&#201;&#232;           > E0 B2 83 C9 E8 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001E8C983B2E0, 320 bytes long.
 Data: <&#208;(&#133;&#201;&#232;   @&#192;&#132;&#201;&#232;   > D0 28 85 C9 E8 01 00 00 40 C0 84 C9 E8 01 00 00 
{272} normal block at 0x000001E8C9852790, 16 bytes long.
 Data: <&#208;@&#133;&#201;&#232;           > D0 40 85 C9 E8 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001E8C98527E0, 16 bytes long.
 Data: <&#168;@&#133;&#201;&#232;           > A8 40 85 C9 E8 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001E8C984BE00, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x000001E8C98522E0, 16 bytes long.
 Data: < @&#133;&#201;&#232;           > 80 40 85 C9 E8 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001E8C984C700, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x000001E8C9851CF0, 16 bytes long.
 Data: <&#200;?&#133;&#201;&#232;           > C8 3F 85 C9 E8 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001E8C9852920, 16 bytes long.
 Data: <&#160;?&#133;&#201;&#232;           > A0 3F 85 C9 E8 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001E8C9852740, 16 bytes long.
 Data: <x?&#133;&#201;&#232;           > 78 3F 85 C9 E8 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001E8C9851F20, 16 bytes long.
 Data: <P?&#133;&#201;&#232;           > 50 3F 85 C9 E8 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001E8C9852150, 16 bytes long.
 Data: <(?&#133;&#201;&#232;           > 28 3F 85 C9 E8 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001E8C9852470, 16 bytes long.
 Data: < ?&#133;&#201;&#232;           > 00 3F 85 C9 E8 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001E8C9852600, 16 bytes long.
 Data: <&#192;&#215;&#132;&#201;&#232;           > C0 D7 84 C9 E8 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001E8C984D7C0, 40 bytes long.
 Data: < &&#133;&#201;&#232;    &#202;5&#203;&#232;   > 00 26 85 C9 E8 01 00 00 00 CA 35 CB E8 01 00 00 
{258} normal block at 0x000001E8C9851B10, 16 bytes long.
 Data: <&#224;>&#133;&#201;&#232;           > E0 3E 85 C9 E8 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001E8C98523D0, 16 bytes long.
 Data: <&#184;>&#133;&#201;&#232;           > B8 3E 85 C9 E8 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001E8C984C640, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x000001E8C9852880, 16 bytes long.
 Data: < >&#133;&#201;&#232;           > 90 3E 85 C9 E8 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001E8C9853E90, 992 bytes long.
 Data: < (&#133;&#201;&#232;   @&#198;&#132;&#201;&#232;   > 80 28 85 C9 E8 01 00 00 40 C6 84 C9 E8 01 00 00 
{90} normal block at 0x000001E8C984B980, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x000001E8C9847250, 16 bytes long.
 Data: < &#220;&#132;&#201;&#232;           > 90 DC 84 C9 E8 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000001E8C984DC90, 40 bytes long.
 Data: <Pr&#132;&#201;&#232;    &#185;&#132;&#201;&#232;   > 50 72 84 C9 E8 01 00 00 80 B9 84 C9 E8 01 00 00 
{67} normal block at 0x000001E8C9847700, 16 bytes long.
 Data: < &#234;/ &#246;           > 80 EA 2F 15 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001E8C9847020, 16 bytes long.
 Data: <@&#233;/ &#246;           > 40 E9 2F 15 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001E8C9846F80, 16 bytes long.
 Data: <&#248;W, &#246;           > F8 57 2C 15 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001E8C9846F30, 16 bytes long.
 Data: <&#216;W, &#246;           > D8 57 2C 15 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001E8C9846DF0, 16 bytes long.
 Data: <P , &#246;           > 50 04 2C 15 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001E8C9846D50, 16 bytes long.
 Data: <0 , &#246;           > 30 04 2C 15 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001E8C9846CB0, 16 bytes long.
 Data: <&#224; , &#246;           > E0 02 2C 15 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001E8C9847110, 16 bytes long.
 Data: <  , &#246;           > 10 04 2C 15 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001E8C9846A80, 16 bytes long.
 Data: <p , &#246;           > 70 04 2C 15 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001E8C9847070, 16 bytes long.
 Data: < &#192;* &#246;           > 18 C0 2A 15 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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