Task 38607671

Name MCL1_A16_A04_r0_5-QUICO_ATM_OpenFF_MCL1-1-6-RND0889_0
Workunit 31561124
Created 14 Apr 2026, 12:36:05 UTC
Sent 14 Apr 2026, 12:36:06 UTC
Report deadline 19 Apr 2026, 12:36:06 UTC
Received 15 Apr 2026, 16:50:05 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651975
Run time 3 hours 42 min 16 sec
CPU time 3 hours 20 min 12 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,685.94 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 532.07 MB
Peak swap size 12.73 GB
Peak disk usage 3.70 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
14:57:02 (11124): wrapper (7.9.26016): starting
14:57:02 (11124): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A04_0.pdb
QB_A16_A04_0.xml
QB_A16_A04.inpcrd
QB_A16_A04_input.yaml
QB_A16_A04.pdb
QB_A16_A04.prmtop
QB_A16_A04_sys.xml
run.bat
run.sh
14:57:03 (11124): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:57:03 (11124): 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:\Boinc\004\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 'c:\Boinc\004\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
18:39:02 (11124): C:/Windows/system32/cmd.exe exited; CPU time 12012.359375
18:39:02 (11124): 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: 420834809 bytes.
Dumping objects ->
{3835553} normal block at 0x0000026C0C520340, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835542} normal block at 0x0000026C0E3B1FB0, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835531} normal block at 0x0000026C0E3B0F90, 32 bytes long.
 Data: <TMP=c:\boinc\004> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 34 
{3835520} normal block at 0x0000026C0E3B2310, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835509} normal block at 0x0000026C0E3B1B30, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835478} normal block at 0x0000026C0C5207A0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835467} normal block at 0x0000026C0C58A160, 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) : {3835464} normal block at 0x0000026C0C51DA70, 8 bytes long.
 Data: <  &#160; l   > 00 00 A0 0C 6C 02 00 00 
{3834689} normal block at 0x0000026C0C58A8B0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x0000026C0C51D6B0, 8 bytes long.
 Data: < &#215;P l   > 80 D7 50 0C 6C 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000026C0C510A30, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000026C0C511EA0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x0000026C0C525A80, 16 bytes long.
 Data: <8fR l           > 38 66 52 0C 6C 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000026C0C5255D0, 16 bytes long.
 Data: < fR l           > 10 66 52 0C 6C 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000026C0C5216C0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x0000026C0C525EE0, 16 bytes long.
 Data: <&#232;eR l           > E8 65 52 0C 6C 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000026C0C525B20, 16 bytes long.
 Data: <&#192;eR l           > C0 65 52 0C 6C 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000026C0C5258F0, 16 bytes long.
 Data: < eR l           > 98 65 52 0C 6C 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000026C0C525E90, 16 bytes long.
 Data: <peR l           > 70 65 52 0C 6C 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000026C0C5205E0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x0000026C0C525AD0, 16 bytes long.
 Data: <&#184; Q l           > B8 07 51 0C 6C 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000026C0C521180, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x0000026C0C525580, 16 bytes long.
 Data: <  Q l           > 90 07 51 0C 6C 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000026C0C525BC0, 16 bytes long.
 Data: <h Q l           > 68 07 51 0C 6C 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000026C0C526110, 16 bytes long.
 Data: <@ Q l           > 40 07 51 0C 6C 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000026C0C525B70, 16 bytes long.
 Data: <  Q l           > 18 07 51 0C 6C 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000026C0C526160, 16 bytes long.
 Data: <&#240; Q l           > F0 06 51 0C 6C 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000026C0C525490, 16 bytes long.
 Data: <&#200; Q l           > C8 06 51 0C 6C 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000026C0C521060, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x0000026C0C525E40, 16 bytes long.
 Data: <&#160; Q l           > A0 06 51 0C 6C 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000026C0C5106A0, 320 bytes long.
 Data: <@^R l   ` R l   > 40 5E 52 0C 6C 02 00 00 60 10 52 0C 6C 02 00 00 
{276} normal block at 0x0000026C0C526250, 16 bytes long.
 Data: <PeR l           > 50 65 52 0C 6C 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000026C0C525A30, 16 bytes long.
 Data: <(eR l           > 28 65 52 0C 6C 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000026C0C521420, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x0000026C0C526070, 16 bytes long.
 Data: < eR l           > 00 65 52 0C 6C 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000026C0C521480, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x0000026C0C525670, 16 bytes long.
 Data: <HdR l           > 48 64 52 0C 6C 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000026C0C525940, 16 bytes long.
 Data: < dR l           > 20 64 52 0C 6C 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000026C0C525D00, 16 bytes long.
 Data: <&#248;cR l           > F8 63 52 0C 6C 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000026C0C5260C0, 16 bytes long.
 Data: <&#208;cR l           > D0 63 52 0C 6C 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000026C0C525440, 16 bytes long.
 Data: <&#168;cR l           > A8 63 52 0C 6C 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000026C0C525FD0, 16 bytes long.
 Data: < cR l           > 80 63 52 0C 6C 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000026C0C5259E0, 16 bytes long.
 Data: <&#192; R l           > C0 06 52 0C 6C 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000026C0C5206C0, 40 bytes long.
 Data: <&#224;YR l   &#160; R l   > E0 59 52 0C 6C 02 00 00 A0 07 52 0C 6C 02 00 00 
{262} normal block at 0x0000026C0C525990, 16 bytes long.
 Data: <`cR l           > 60 63 52 0C 6C 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000026C0C525530, 16 bytes long.
 Data: <8cR l           > 38 63 52 0C 6C 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000026C0C520F40, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x0000026C0C526020, 16 bytes long.
 Data: < cR l           > 10 63 52 0C 6C 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000026C0C526310, 992 bytes long.
 Data: < `R l   @ R l   > 20 60 52 0C 6C 02 00 00 40 0F 52 0C 6C 02 00 00 
{94} normal block at 0x0000026C0C5210C0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x0000026C0C51D520, 16 bytes long.
 Data: < &#228;P l           > 10 E4 50 0C 6C 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000026C0C50E410, 40 bytes long.
 Data: < &#213;Q l   &#192; R l   > 20 D5 51 0C 6C 02 00 00 C0 10 52 0C 6C 02 00 00 
{71} normal block at 0x0000026C0C51D1B0, 16 bytes long.
 Data: < &#234;&#236; &#247;           > 80 EA EC 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000026C0C51DA20, 16 bytes long.
 Data: <@&#233;&#236; &#247;           > 40 E9 EC 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000026C0C51D250, 16 bytes long.
 Data: <&#248;W&#233; &#247;           > F8 57 E9 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000026C0C51D4D0, 16 bytes long.
 Data: <&#216;W&#233; &#247;           > D8 57 E9 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000026C0C51D7A0, 16 bytes long.
 Data: <P &#233; &#247;           > 50 04 E9 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000026C0C51D7F0, 16 bytes long.
 Data: <0 &#233; &#247;           > 30 04 E9 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000026C0C51D2A0, 16 bytes long.
 Data: <&#224; &#233; &#247;           > E0 02 E9 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000026C0C51DF70, 16 bytes long.
 Data: <  &#233; &#247;           > 10 04 E9 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000026C0C51D980, 16 bytes long.
 Data: <p &#233; &#247;           > 70 04 E9 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000026C0C51DD40, 16 bytes long.
 Data: < &#192;&#231; &#247;           > 18 C0 E7 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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