Task 38607134

Name MCL1_A41_A16_r0_1-QUICO_ATM_OpenFF_MCL1-0-6-RND5317_2
Workunit 31560636
Created 14 Apr 2026, 8:39:18 UTC
Sent 14 Apr 2026, 8:40:31 UTC
Report deadline 19 Apr 2026, 8:40:31 UTC
Received 14 Apr 2026, 17:16:00 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 650006
Run time 2 hours 52 min 40 sec
CPU time 2 hours 39 min 35 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 33,168.86 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 415.85 MB
Peak swap size 6.61 GB
Peak disk usage 2.88 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
15:23:10 (1216): wrapper (7.9.26016): starting
15:23:10 (1216): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A41_A16_0.pdb
QB_A41_A16_0.xml
QB_A41_A16.inpcrd
QB_A41_A16_input.yaml
QB_A41_A16.pdb
QB_A41_A16.prmtop
QB_A41_A16_sys.xml
run.bat
run.sh
15:23:11 (1216): Library/usr/bin/tar.exe exited; CPU time 0.015625
15:23:11 (1216): 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 'H:\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 'H:\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
18:14:31 (1216): C:/Windows/system32/cmd.exe exited; CPU time 9575.828125
18:14:31 (1216): called boinc_finish(0)
0 bytes in 0 Free Blocks.
176 bytes in 6 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 200336875 bytes.
Dumping objects ->
{3835205} normal block at 0x00000216AAB60A70, 48 bytes long.
 Data: <PATH=H:\BOINC\sl> 50 41 54 48 3D 48 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835194} normal block at 0x00000216AACA6170, 32 bytes long.
 Data: <HOME=H:\BOINC\sl> 48 4F 4D 45 3D 48 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835183} normal block at 0x00000216AACA6050, 32 bytes long.
 Data: <TMP=H:\BOINC\slo> 54 4D 50 3D 48 3A 5C 42 4F 49 4E 43 5C 73 6C 6F 
{3835172} normal block at 0x00000216AACA5C90, 32 bytes long.
 Data: <TEMP=H:\BOINC\sl> 54 45 4D 50 3D 48 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835161} normal block at 0x00000216AACA61D0, 32 bytes long.
 Data: <TMPDIR=H:\BOINC\> 54 4D 50 44 49 52 3D 48 3A 5C 42 4F 49 4E 43 5C 
{3835130} normal block at 0x00000216AAB60AE0, 48 bytes long.
 Data: <PATH=H:\BOINC\sl> 50 41 54 48 3D 48 3A 5C 42 4F 49 4E 43 5C 73 6C 
..\api\boinc_api.cpp(309) : {3835117} normal block at 0x00000216A90E7F40, 8 bytes long.
 Data: <  &#215;&#170;    > 00 00 D7 AA 16 02 00 00 
{3833971} normal block at 0x00000216A90E80D0, 8 bytes long.
 Data: < &#235;&#182;&#170;    > 80 EB B6 AA 16 02 00 00 
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x00000216A90F2E10, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x00000216A90DB2F0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{301} normal block at 0x00000216A90F4C10, 16 bytes long.
 Data: <HP &#169;            > 48 50 0F A9 16 02 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x00000216A90F4990, 16 bytes long.
 Data: < P &#169;            > 20 50 0F A9 16 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x00000216A90ECC90, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{298} normal block at 0x00000216A90F48F0, 16 bytes long.
 Data: <&#248;O &#169;            > F8 4F 0F A9 16 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000216A90F3D60, 16 bytes long.
 Data: <&#208;O &#169;            > D0 4F 0F A9 16 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000216A90F48A0, 16 bytes long.
 Data: <&#168;O &#169;            > A8 4F 0F A9 16 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000216A90F4CB0, 16 bytes long.
 Data: < O &#169;            > 80 4F 0F A9 16 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000216A90EEED0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{293} normal block at 0x00000216A90F4800, 16 bytes long.
 Data: <H&#208; &#169;            > 48 D0 0D A9 16 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000216A90ECC30, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{291} normal block at 0x00000216A90F47B0, 16 bytes long.
 Data: < &#208; &#169;            > 20 D0 0D A9 16 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000216A90F3FE0, 16 bytes long.
 Data: <&#248;&#207; &#169;            > F8 CF 0D A9 16 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000216A90F4760, 16 bytes long.
 Data: <&#208;&#207; &#169;            > D0 CF 0D A9 16 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000216A90F4710, 16 bytes long.
 Data: <&#168;&#207; &#169;            > A8 CF 0D A9 16 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000216A90F4AD0, 16 bytes long.
 Data: < &#207; &#169;            > 80 CF 0D A9 16 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000216A90F4940, 16 bytes long.
 Data: <X&#207; &#169;            > 58 CF 0D A9 16 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000216A90ECAB0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{283} normal block at 0x00000216A90F46C0, 16 bytes long.
 Data: <0&#207; &#169;            > 30 CF 0D A9 16 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000216A90DCF30, 320 bytes long.
 Data: <&#192;F &#169;    &#176;&#202; &#169;    > C0 46 0F A9 16 02 00 00 B0 CA 0E A9 16 02 00 00 
{281} normal block at 0x00000216A90F45D0, 16 bytes long.
 Data: <`O &#169;            > 60 4F 0F A9 16 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000216A90F4530, 16 bytes long.
 Data: <8O &#169;            > 38 4F 0F A9 16 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000216A90ECFF0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{278} normal block at 0x00000216A90F4BC0, 16 bytes long.
 Data: < O &#169;            > 10 4F 0F A9 16 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000216A90ED650, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{276} normal block at 0x00000216A90F4490, 16 bytes long.
 Data: <XN &#169;            > 58 4E 0F A9 16 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000216A90F4440, 16 bytes long.
 Data: <0N &#169;            > 30 4E 0F A9 16 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000216A90F4120, 16 bytes long.
 Data: < N &#169;            > 08 4E 0F A9 16 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000216A90F4670, 16 bytes long.
 Data: <&#224;M &#169;            > E0 4D 0F A9 16 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000216A90F4B20, 16 bytes long.
 Data: <&#184;M &#169;            > B8 4D 0F A9 16 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000216A90F43F0, 16 bytes long.
 Data: < M &#169;            > 90 4D 0F A9 16 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000216A90F4A80, 16 bytes long.
 Data: <&#224;&#234; &#169;            > E0 EA 0E A9 16 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000216A90EEAE0, 40 bytes long.
 Data: < J &#169;    &#224; &#182;&#170;    > 80 4A 0F A9 16 02 00 00 E0 0A B6 AA 16 02 00 00 
{267} normal block at 0x00000216A90F3EA0, 16 bytes long.
 Data: <pM &#169;            > 70 4D 0F A9 16 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000216A90F4350, 16 bytes long.
 Data: <HM &#169;            > 48 4D 0F A9 16 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000216A90ED290, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{264} normal block at 0x00000216A90F4580, 16 bytes long.
 Data: < M &#169;            > 20 4D 0F A9 16 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000216A90F4D20, 992 bytes long.
 Data: < E &#169;     &#210; &#169;    > 80 45 0F A9 16 02 00 00 90 D2 0E A9 16 02 00 00 
{99} normal block at 0x00000216A90ED350, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{98} normal block at 0x00000216A90E8800, 16 bytes long.
 Data: < &#237; &#169;            > 10 ED 0E A9 16 02 00 00 00 00 00 00 00 00 00 00 
{97} normal block at 0x00000216A90EED10, 40 bytes long.
 Data: <   &#169;    P&#211; &#169;    > 00 88 0E A9 16 02 00 00 50 D3 0E A9 16 02 00 00 
{76} normal block at 0x00000216A90E7D10, 16 bytes long.
 Data: < &#234; &#223;&#247;           > 80 EA 20 DF F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x00000216A90E84E0, 16 bytes long.
 Data: <@&#233; &#223;&#247;           > 40 E9 20 DF F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x00000216A90E7CC0, 16 bytes long.
 Data: <&#248;W &#223;&#247;           > F8 57 1D DF F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x00000216A90E8580, 16 bytes long.
 Data: <&#216;W &#223;&#247;           > D8 57 1D DF F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x00000216A90E8490, 16 bytes long.
 Data: <P  &#223;&#247;           > 50 04 1D DF F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000216A90E8670, 16 bytes long.
 Data: <0  &#223;&#247;           > 30 04 1D DF F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000216A90E8210, 16 bytes long.
 Data: <&#224;  &#223;&#247;           > E0 02 1D DF F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000216A90E7C70, 16 bytes long.
 Data: <   &#223;&#247;           > 10 04 1D DF F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000216A90E8440, 16 bytes long.
 Data: <p  &#223;&#247;           > 70 04 1D DF F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000216A90E7C20, 16 bytes long.
 Data: < &#192; &#223;&#247;           > 18 C0 1B DF F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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