Task 38599204

Name MCL1_A28_A12_r0_5-QUICO_ATM_GAFF2_NAGL_MCL1-1-6-RND2143_2
Workunit 31554154
Created 8 Apr 2026, 15:43:08 UTC
Sent 8 Apr 2026, 15:44:07 UTC
Report deadline 13 Apr 2026, 15:44:07 UTC
Received 9 Apr 2026, 0:08:43 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 640833
Run time 8 hours 24 min 13 sec
CPU time 8 hours 24 min 13 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 497.98 MB
Peak swap size 10.94 GB
Peak disk usage 4.09 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
17:45:57 (14352): wrapper (7.9.26016): starting
17:45:57 (14352): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A12_0.pdb
QB_A28_A12_0.xml
QB_A28_A12.inpcrd
QB_A28_A12_input.yaml
QB_A28_A12.pdb
QB_A28_A12.prmtop
QB_A28_A12_sys.xml
run.bat
run.sh
17:45:58 (14352): Library/usr/bin/tar.exe exited; CPU time 0.015625
17:45:58 (14352): 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\29\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\29\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
02:08:20 (14352): C:/Windows/system32/cmd.exe exited; CPU time 30253.578125
02:08:20 (14352): 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: 470609237 bytes.
Dumping objects ->
{3835195} normal block at 0x0000012F309276B0, 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 0x0000012F2EA54C90, 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 0x0000012F2EA54C20, 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 0x0000012F2EA54BB0, 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 0x0000012F2EA54B40, 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 0x0000012F308D5A00, 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 0x0000012F2EA4CCD0, 8 bytes long.
 Data: <   //   > 00 00 03 2F 2F 01 00 00 
{3833957} normal block at 0x0000012F2EA4CDC0, 8 bytes long.
 Data: < &#235;p0/   > 80 EB 70 30 2F 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000012F2EA41C80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000012F2EA3E0D0, 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 0x0000012F2EA55FC0, 16 bytes long.
 Data: <&#216;e&#165;./           > D8 65 A5 2E 2F 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000012F2EA55390, 16 bytes long.
 Data: <&#176;e&#165;./           > B0 65 A5 2E 2F 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000012F2EA50F50, 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 0x0000012F2EA561F0, 16 bytes long.
 Data: < e&#165;./           > 88 65 A5 2E 2F 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000012F2EA56060, 16 bytes long.
 Data: <`e&#165;./           > 60 65 A5 2E 2F 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000012F2EA559D0, 16 bytes long.
 Data: <8e&#165;./           > 38 65 A5 2E 2F 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000012F2EA561A0, 16 bytes long.
 Data: < e&#165;./           > 10 65 A5 2E 2F 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000012F2EA54A60, 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 0x0000012F2EA555C0, 16 bytes long.
 Data: <&#200; &#164;./           > C8 0B A4 2E 2F 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000012F2EA50710, 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 0x0000012F2EA558E0, 16 bytes long.
 Data: <&#160; &#164;./           > A0 0B A4 2E 2F 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000012F2EA56100, 16 bytes long.
 Data: <x &#164;./           > 78 0B A4 2E 2F 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000012F2EA55B60, 16 bytes long.
 Data: <P &#164;./           > 50 0B A4 2E 2F 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000012F2EA55E80, 16 bytes long.
 Data: <( &#164;./           > 28 0B A4 2E 2F 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000012F2EA552F0, 16 bytes long.
 Data: <  &#164;./           > 00 0B A4 2E 2F 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000012F2EA55E30, 16 bytes long.
 Data: <&#216; &#164;./           > D8 0A A4 2E 2F 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000012F2EA51130, 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 0x0000012F2EA55750, 16 bytes long.
 Data: <&#176; &#164;./           > B0 0A A4 2E 2F 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000012F2EA40AB0, 320 bytes long.
 Data: <PW&#165;./   0 &#165;./   > 50 57 A5 2E 2F 01 00 00 30 11 A5 2E 2F 01 00 00 
{274} normal block at 0x0000012F2EA556B0, 16 bytes long.
 Data: <&#240;d&#165;./           > F0 64 A5 2E 2F 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000012F2EA55930, 16 bytes long.
 Data: <&#200;d&#165;./           > C8 64 A5 2E 2F 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000012F2EA51310, 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 0x0000012F2EA56150, 16 bytes long.
 Data: <&#160;d&#165;./           > A0 64 A5 2E 2F 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000012F2EA505F0, 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 0x0000012F2EA55D90, 16 bytes long.
 Data: <&#232;c&#165;./           > E8 63 A5 2E 2F 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000012F2EA55DE0, 16 bytes long.
 Data: <&#192;c&#165;./           > C0 63 A5 2E 2F 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000012F2EA56240, 16 bytes long.
 Data: < c&#165;./           > 98 63 A5 2E 2F 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000012F2EA55AC0, 16 bytes long.
 Data: <pc&#165;./           > 70 63 A5 2E 2F 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000012F2EA55D40, 16 bytes long.
 Data: <Hc&#165;./           > 48 63 A5 2E 2F 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000012F2EA55ED0, 16 bytes long.
 Data: < c&#165;./           > 20 63 A5 2E 2F 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000012F2EA55340, 16 bytes long.
 Data: <&#224;F&#165;./           > E0 46 A5 2E 2F 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000012F2EA546E0, 40 bytes long.
 Data: <@S&#165;./    Z 0/   > 40 53 A5 2E 2F 01 00 00 00 5A 8D 30 2F 01 00 00 
{260} normal block at 0x0000012F2EA55B10, 16 bytes long.
 Data: < c&#165;./           > 00 63 A5 2E 2F 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000012F2EA55F70, 16 bytes long.
 Data: <&#216;b&#165;./           > D8 62 A5 2E 2F 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000012F2EA50830, 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 0x0000012F2EA55700, 16 bytes long.
 Data: <&#176;b&#165;./           > B0 62 A5 2E 2F 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000012F2EA562B0, 992 bytes long.
 Data: < W&#165;./   0 &#165;./   > 00 57 A5 2E 2F 01 00 00 30 08 A5 2E 2F 01 00 00 
{92} normal block at 0x0000012F2EA51070, 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 0x0000012F2EA4CD70, 16 bytes long.
 Data: < &#253;&#163;./           > 10 FD A3 2E 2F 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000012F2EA3FD10, 40 bytes long.
 Data: <p&#205;&#164;./   p &#165;./   > 70 CD A4 2E 2F 01 00 00 70 10 A5 2E 2F 01 00 00 
{69} normal block at 0x0000012F2EA4D4A0, 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 0x0000012F2EA4CEB0, 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 0x0000012F2EA4CE60, 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 0x0000012F2EA4D1D0, 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 0x0000012F2EA4CD20, 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 0x0000012F2EA4DA90, 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 0x0000012F2EA4D450, 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 0x0000012F2EA4D770, 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 0x0000012F2EA4CC30, 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 0x0000012F2EA4D6D0, 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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