Task 38608637

Name MCL1_A33_A29_r0_3-QUICO_ATM_GAFF2_NAGL_MCL1-3-6-RND7127_2
Workunit 31556262
Created 14 Apr 2026, 17:26:04 UTC
Sent 14 Apr 2026, 17:26:10 UTC
Report deadline 19 Apr 2026, 17:26:10 UTC
Received 15 Apr 2026, 0:11:36 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 564152
Run time 5 hours 43 min 57 sec
CPU time 5 hours 28 min 42 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 4,381.42 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 448.18 MB
Peak swap size 3.41 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
20:29:56 (15072): wrapper (7.9.26016): starting
20:29:56 (15072): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A33_A29_0.pdb
QB_A33_A29_0.xml
QB_A33_A29.inpcrd
QB_A33_A29_input.yaml
QB_A33_A29.pdb
QB_A33_A29.prmtop
QB_A33_A29_sys.xml
run.bat
run.sh
20:29:58 (15072): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:29:58 (15072): 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
02:11:01 (15072): C:/Windows/system32/cmd.exe exited; CPU time 19722.312500
02:11:01 (15072): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 286099547 bytes.
Dumping objects ->
{3835205} normal block at 0x000002C79AFF5480, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835194} normal block at 0x000002C79AFF6210, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835183} normal block at 0x000002C79AFF5A30, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835172} normal block at 0x000002C79AFF5800, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835161} normal block at 0x000002C79AFF5DB0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835130} normal block at 0x000002C79CBBBCF0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835119} normal block at 0x000002C79B033540, 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) : {3835116} normal block at 0x000002C79AFC7350, 8 bytes long.
 Data: <  &#150;&#156;&#199;   > 00 00 96 9C C7 02 00 00 
{3834520} normal block at 0x000002C79B033950, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833941} normal block at 0x000002C79AFC7C10, 8 bytes long.
 Data: < ^&#197;&#156;&#199;   > 80 5E C5 9C C7 02 00 00 
..\zip\boinc_zip.cpp(122) : {302} normal block at 0x000002C79AFD0FA0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002C79AFBAFD0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{286} normal block at 0x000002C79AFD2BC0, 16 bytes long.
 Data: <&#216;1&#253;&#154;&#199;           > D8 31 FD 9A C7 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002C79AFD2B70, 16 bytes long.
 Data: <&#176;1&#253;&#154;&#199;           > B0 31 FD 9A C7 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002C79AFCC980, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{283} normal block at 0x000002C79AFD28F0, 16 bytes long.
 Data: < 1&#253;&#154;&#199;           > 88 31 FD 9A C7 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002C79AFD2A30, 16 bytes long.
 Data: <`1&#253;&#154;&#199;           > 60 31 FD 9A C7 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002C79AFD2DF0, 16 bytes long.
 Data: <81&#253;&#154;&#199;           > 38 31 FD 9A C7 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002C79AFD2760, 16 bytes long.
 Data: < 1&#253;&#154;&#199;           > 10 31 FD 9A C7 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002C79AFCDF20, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{278} normal block at 0x000002C79AFD2350, 16 bytes long.
 Data: < &#199;&#251;&#154;&#199;           > 88 C7 FB 9A C7 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002C79AFCCB60, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{276} normal block at 0x000002C79AFD2710, 16 bytes long.
 Data: <`&#199;&#251;&#154;&#199;           > 60 C7 FB 9A C7 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002C79AFD20D0, 16 bytes long.
 Data: <8&#199;&#251;&#154;&#199;           > 38 C7 FB 9A C7 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002C79AFD2800, 16 bytes long.
 Data: < &#199;&#251;&#154;&#199;           > 10 C7 FB 9A C7 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002C79AFD2D00, 16 bytes long.
 Data: <&#232;&#198;&#251;&#154;&#199;           > E8 C6 FB 9A C7 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002C79AFD2170, 16 bytes long.
 Data: <&#192;&#198;&#251;&#154;&#199;           > C0 C6 FB 9A C7 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002C79AFD2620, 16 bytes long.
 Data: < &#198;&#251;&#154;&#199;           > 98 C6 FB 9A C7 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002C79AFCC680, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{268} normal block at 0x000002C79AFD25D0, 16 bytes long.
 Data: <p&#198;&#251;&#154;&#199;           > 70 C6 FB 9A C7 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002C79AFBC670, 320 bytes long.
 Data: <&#208;%&#253;&#154;&#199;    &#198;&#252;&#154;&#199;   > D0 25 FD 9A C7 02 00 00 80 C6 FC 9A C7 02 00 00 
{266} normal block at 0x000002C79AFD2440, 16 bytes long.
 Data: <&#240;0&#253;&#154;&#199;           > F0 30 FD 9A C7 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002C79AFD1FE0, 16 bytes long.
 Data: <&#200;0&#253;&#154;&#199;           > C8 30 FD 9A C7 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002C79AFCC740, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{263} normal block at 0x000002C79AFD28A0, 16 bytes long.
 Data: <&#160;0&#253;&#154;&#199;           > A0 30 FD 9A C7 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002C79AFCC380, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{261} normal block at 0x000002C79AFD2530, 16 bytes long.
 Data: <&#232;/&#253;&#154;&#199;           > E8 2F FD 9A C7 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002C79AFD2B20, 16 bytes long.
 Data: <&#192;/&#253;&#154;&#199;           > C0 2F FD 9A C7 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002C79AFD2300, 16 bytes long.
 Data: < /&#253;&#154;&#199;           > 98 2F FD 9A C7 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002C79AFD23F0, 16 bytes long.
 Data: <p/&#253;&#154;&#199;           > 70 2F FD 9A C7 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002C79AFD24E0, 16 bytes long.
 Data: <H/&#253;&#154;&#199;           > 48 2F FD 9A C7 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002C79AFD26C0, 16 bytes long.
 Data: < /&#253;&#154;&#199;           > 20 2F FD 9A C7 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000002C79AFD2580, 16 bytes long.
 Data: < &#220;&#252;&#154;&#199;           > 80 DC FC 9A C7 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000002C79AFCDC80, 40 bytes long.
 Data: < %&#253;&#154;&#199;   &#240;&#188;&#187;&#156;&#199;   > 80 25 FD 9A C7 02 00 00 F0 BC BB 9C C7 02 00 00 
{252} normal block at 0x000002C79AFD2DA0, 16 bytes long.
 Data: < /&#253;&#154;&#199;           > 00 2F FD 9A C7 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000002C79AFD2940, 16 bytes long.
 Data: <&#216;.&#253;&#154;&#199;           > D8 2E FD 9A C7 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000002C79AFCC620, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{249} normal block at 0x000002C79AFD2CB0, 16 bytes long.
 Data: <&#176;.&#253;&#154;&#199;           > B0 2E FD 9A C7 02 00 00 00 00 00 00 00 00 00 00 
{248} normal block at 0x000002C79AFD2EB0, 992 bytes long.
 Data: <&#176;,&#253;&#154;&#199;    &#198;&#252;&#154;&#199;   > B0 2C FD 9A C7 02 00 00 20 C6 FC 9A C7 02 00 00 
{84} normal block at 0x000002C79AFCCB00, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{83} normal block at 0x000002C79AFC7260, 16 bytes long.
 Data: <0&#226;&#252;&#154;&#199;           > 30 E2 FC 9A C7 02 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x000002C79AFCE230, 40 bytes long.
 Data: <`r&#252;&#154;&#199;    &#203;&#252;&#154;&#199;   > 60 72 FC 9A C7 02 00 00 00 CB FC 9A C7 02 00 00 
{61} normal block at 0x000002C79AFC7E90, 16 bytes long.
 Data: < &#234;&#216;i&#246;           > 80 EA D8 69 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002C79AFC7670, 16 bytes long.
 Data: <@&#233;&#216;i&#246;           > 40 E9 D8 69 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002C79AFC7760, 16 bytes long.
 Data: <&#248;W&#213;i&#246;           > F8 57 D5 69 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002C79AFC7850, 16 bytes long.
 Data: <&#216;W&#213;i&#246;           > D8 57 D5 69 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002C79AFC7A30, 16 bytes long.
 Data: <P &#213;i&#246;           > 50 04 D5 69 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000002C79AFC7D50, 16 bytes long.
 Data: <0 &#213;i&#246;           > 30 04 D5 69 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000002C79AFC78F0, 16 bytes long.
 Data: <&#224; &#213;i&#246;           > E0 02 D5 69 F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000002C79AFC7620, 16 bytes long.
 Data: <  &#213;i&#246;           > 10 04 D5 69 F6 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x000002C79AFC8110, 16 bytes long.
 Data: <p &#213;i&#246;           > 70 04 D5 69 F6 7F 00 00 00 00 00 00 00 00 00 00 
{52} normal block at 0x000002C79AFC7D00, 16 bytes long.
 Data: < &#192;&#211;i&#246;           > 18 C0 D3 69 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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