Task 38600122

Name MCL1_A37_A32_r0_3-QUICO_ATM_GAFF2_NAGL_MCL1-3-6-RND5308_1
Workunit 31554898
Created 9 Apr 2026, 0:20:50 UTC
Sent 9 Apr 2026, 0:20:56 UTC
Report deadline 14 Apr 2026, 0:20:56 UTC
Received 9 Apr 2026, 8:29:12 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649732
Run time 2 hours 10 min 33 sec
CPU time 2 hours 9 min 14 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 54,075.75 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 472.15 MB
Peak swap size 6.67 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
02:18:45 (31532): wrapper (7.9.26016): starting
02:18:45 (31532): 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
02:18:46 (31532): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:18:46 (31532): 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
04:28:48 (31532): C:/Windows/system32/cmd.exe exited; CPU time 7754.171875
04:28:48 (31532): 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: 129771717 bytes.
Dumping objects ->
{3835183} normal block at 0x00000234D0AE60B0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835172} normal block at 0x00000234D0AE59B0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835161} normal block at 0x00000234D0AE5940, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835150} normal block at 0x00000234D0AE5D30, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835139} normal block at 0x00000234D0AE51D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835108} normal block at 0x00000234D277ADC0, 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) : {3835095} normal block at 0x00000234D0AB5E50, 8 bytes long.
 Data: <  &#165;&#208;4   > 00 00 A5 D0 34 02 00 00 
{3833945} normal block at 0x00000234D0AB5E00, 8 bytes long.
 Data: <&#192;=m&#210;4   > C0 3D 6D D2 34 02 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x00000234D0ABF8D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000234D0AA61B0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x00000234D0AC16D0, 16 bytes long.
 Data: < 0&#172;&#208;4           > 08 30 AC D0 34 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000234D0AC1450, 16 bytes long.
 Data: <&#224;/&#172;&#208;4           > E0 2F AC D0 34 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000234D0ABC0D0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x00000234D0AC0A50, 16 bytes long.
 Data: <&#184;/&#172;&#208;4           > B8 2F AC D0 34 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000234D0AC0F50, 16 bytes long.
 Data: < /&#172;&#208;4           > 90 2F AC D0 34 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000234D0AC1720, 16 bytes long.
 Data: <h/&#172;&#208;4           > 68 2F AC D0 34 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000234D0AC0C80, 16 bytes long.
 Data: <@/&#172;&#208;4           > 40 2F AC D0 34 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000234D0ABA2B0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x00000234D0AC0A00, 16 bytes long.
 Data: <8&#186;&#170;&#208;4           > 38 BA AA D0 34 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000234D0ABB6B0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x00000234D0AC0910, 16 bytes long.
 Data: < &#186;&#170;&#208;4           > 10 BA AA D0 34 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000234D0AC0960, 16 bytes long.
 Data: <&#232;&#185;&#170;&#208;4           > E8 B9 AA D0 34 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000234D0AC1220, 16 bytes long.
 Data: <&#192;&#185;&#170;&#208;4           > C0 B9 AA D0 34 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000234D0AC0DC0, 16 bytes long.
 Data: < &#185;&#170;&#208;4           > 98 B9 AA D0 34 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000234D0AC1680, 16 bytes long.
 Data: <p&#185;&#170;&#208;4           > 70 B9 AA D0 34 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000234D0AC15E0, 16 bytes long.
 Data: <H&#185;&#170;&#208;4           > 48 B9 AA D0 34 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000234D0ABB8F0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x00000234D0AC11D0, 16 bytes long.
 Data: < &#185;&#170;&#208;4           > 20 B9 AA D0 34 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000234D0AAB920, 320 bytes long.
 Data: <&#208; &#172;&#208;4   &#240;&#184;&#171;&#208;4   > D0 11 AC D0 34 02 00 00 F0 B8 AB D0 34 02 00 00 
{268} normal block at 0x00000234D0AC0B90, 16 bytes long.
 Data: < /&#172;&#208;4           > 20 2F AC D0 34 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000234D0AC0D70, 16 bytes long.
 Data: <&#248;.&#172;&#208;4           > F8 2E AC D0 34 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000234D0ABC070, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x00000234D0AC0BE0, 16 bytes long.
 Data: <&#208;.&#172;&#208;4           > D0 2E AC D0 34 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000234D0ABB5F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x00000234D0AC1770, 16 bytes long.
 Data: < .&#172;&#208;4           > 18 2E AC D0 34 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000234D0AC1540, 16 bytes long.
 Data: <&#240;-&#172;&#208;4           > F0 2D AC D0 34 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000234D0AC1180, 16 bytes long.
 Data: <&#200;-&#172;&#208;4           > C8 2D AC D0 34 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000234D0AC1130, 16 bytes long.
 Data: <&#160;-&#172;&#208;4           > A0 2D AC D0 34 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000234D0AC0C30, 16 bytes long.
 Data: <x-&#172;&#208;4           > 78 2D AC D0 34 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000234D0AC1090, 16 bytes long.
 Data: <P-&#172;&#208;4           > 50 2D AC D0 34 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000234D0AC10E0, 16 bytes long.
 Data: <P&#165;&#171;&#208;4           > 50 A5 AB D0 34 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000234D0ABA550, 40 bytes long.
 Data: <&#224; &#172;&#208;4   &#192;&#173;w&#210;4   > E0 10 AC D0 34 02 00 00 C0 AD 77 D2 34 02 00 00 
{254} normal block at 0x00000234D0AC0F00, 16 bytes long.
 Data: <0-&#172;&#208;4           > 30 2D AC D0 34 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x00000234D0AC0E60, 16 bytes long.
 Data: < -&#172;&#208;4           > 08 2D AC D0 34 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x00000234D0ABBCB0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x00000234D0AC0EB0, 16 bytes long.
 Data: <&#224;,&#172;&#208;4           > E0 2C AC D0 34 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x00000234D0AC2CE0, 992 bytes long.
 Data: <&#176; &#172;&#208;4   &#176;&#188;&#171;&#208;4   > B0 0E AC D0 34 02 00 00 B0 BC AB D0 34 02 00 00 
{86} normal block at 0x00000234D0ABBA70, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x00000234D0AB54A0, 16 bytes long.
 Data: <`&#161;&#171;&#208;4           > 60 A1 AB D0 34 02 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x00000234D0ABA160, 40 bytes long.
 Data: <&#160;T&#171;&#208;4   p&#186;&#171;&#208;4   > A0 54 AB D0 34 02 00 00 70 BA AB D0 34 02 00 00 
{63} normal block at 0x00000234D0AB5DB0, 16 bytes long.
 Data: < &#234;g2&#247;           > 80 EA 67 32 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000234D0AB5FE0, 16 bytes long.
 Data: <@&#233;g2&#247;           > 40 E9 67 32 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000234D0AB5D10, 16 bytes long.
 Data: <&#248;Wd2&#247;           > F8 57 64 32 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000234D0AB5AE0, 16 bytes long.
 Data: <&#216;Wd2&#247;           > D8 57 64 32 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000234D0AB56D0, 16 bytes long.
 Data: <P d2&#247;           > 50 04 64 32 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000234D0AB5CC0, 16 bytes long.
 Data: <0 d2&#247;           > 30 04 64 32 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000234D0AB5770, 16 bytes long.
 Data: <&#224; d2&#247;           > E0 02 64 32 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000234D0AB5BD0, 16 bytes long.
 Data: <  d2&#247;           > 10 04 64 32 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x00000234D0AB5D60, 16 bytes long.
 Data: <p d2&#247;           > 70 04 64 32 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x00000234D0AB5900, 16 bytes long.
 Data: < &#192;b2&#247;           > 18 C0 62 32 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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