Task 38610082

Name tnks2_A23_A13_r0_2-QUICO_ATM_GAFF2_NAGL_TNKS2-4-6-RND3998_0
Workunit 31563041
Created 15 Apr 2026, 6:09:39 UTC
Sent 15 Apr 2026, 6:10:02 UTC
Report deadline 20 Apr 2026, 6:10:02 UTC
Received 15 Apr 2026, 11:45:07 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652042
Run time 3 hours 25 min 40 sec
CPU time 3 hours 12 min 35 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 83,074.86 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 561.63 MB
Peak swap size 12.92 GB
Peak disk usage 4.16 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
01:19:45 (23920): wrapper (7.9.26016): starting
01:19:45 (23920): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A23_A13_0.pdb
QB_A23_A13_0.xml
QB_A23_A13.inpcrd
QB_A23_A13_input.yaml
QB_A23_A13.pdb
QB_A23_A13.prmtop
QB_A23_A13_sys.xml
run.bat
run.sh
01:19:46 (23920): Library/usr/bin/tar.exe exited; CPU time 0.015625
01:19:46 (23920): 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\BOINC2\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\BOINC2\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
04:44:37 (23920): C:/Windows/system32/cmd.exe exited; CPU time 11555.765625
04:44:37 (23920): 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: 183668747 bytes.
Dumping objects ->
{3835650} normal block at 0x000001D158D1B810, 48 bytes long.
 Data: <PATH=c:\programD> 50 41 54 48 3D 63 3A 5C 70 72 6F 67 72 61 6D 44 
{3835639} normal block at 0x000001D1570542D0, 48 bytes long.
 Data: <HOME=c:\programD> 48 4F 4D 45 3D 63 3A 5C 70 72 6F 67 72 61 6D 44 
{3835628} normal block at 0x000001D157054260, 48 bytes long.
 Data: <TMP=c:\programDa> 54 4D 50 3D 63 3A 5C 70 72 6F 67 72 61 6D 44 61 
{3835617} normal block at 0x000001D1570541F0, 48 bytes long.
 Data: <TEMP=c:\programD> 54 45 4D 50 3D 63 3A 5C 70 72 6F 67 72 61 6D 44 
{3835606} normal block at 0x000001D157053C40, 48 bytes long.
 Data: <TMPDIR=c:\progra> 54 4D 50 44 49 52 3D 63 3A 5C 70 72 6F 67 72 61 
{3835575} normal block at 0x000001D158D63860, 64 bytes long.
 Data: <PATH=c:\programD> 50 41 54 48 3D 63 3A 5C 70 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835562} normal block at 0x000001D15704E000, 8 bytes long.
 Data: <   W&#209;   > 00 00 02 57 D1 01 00 00 
{3833961} normal block at 0x000001D15704DE70, 8 bytes long.
 Data: <&#240; &#223;X&#209;   > F0 12 DF 58 D1 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001D157041750, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001D157042210, 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 0x000001D157055200, 16 bytes long.
 Data: <8[ W&#209;           > 38 5B 05 57 D1 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001D1570550C0, 16 bytes long.
 Data: < [ W&#209;           > 10 5B 05 57 D1 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001D157051A50, 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 0x000001D157055110, 16 bytes long.
 Data: <&#232;Z W&#209;           > E8 5A 05 57 D1 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001D157054F30, 16 bytes long.
 Data: <&#192;Z W&#209;           > C0 5A 05 57 D1 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001D157054AD0, 16 bytes long.
 Data: < Z W&#209;           > 98 5A 05 57 D1 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001D157054B20, 16 bytes long.
 Data: <pZ W&#209;           > 70 5A 05 57 D1 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001D1570540A0, 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 0x000001D157055250, 16 bytes long.
 Data: <X  W&#209;           > 58 08 04 57 D1 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001D1570512D0, 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 0x000001D157055390, 16 bytes long.
 Data: <0  W&#209;           > 30 08 04 57 D1 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001D157055660, 16 bytes long.
 Data: <   W&#209;           > 08 08 04 57 D1 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001D157054A30, 16 bytes long.
 Data: <&#224;  W&#209;           > E0 07 04 57 D1 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D157054EE0, 16 bytes long.
 Data: <&#184;  W&#209;           > B8 07 04 57 D1 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D157054A80, 16 bytes long.
 Data: <   W&#209;           > 90 07 04 57 D1 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D157054DA0, 16 bytes long.
 Data: <h  W&#209;           > 68 07 04 57 D1 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D157051270, 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 0x000001D157054FD0, 16 bytes long.
 Data: <@  W&#209;           > 40 07 04 57 D1 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001D157040740, 320 bytes long.
 Data: <&#208;O W&#209;   p  W&#209;   > D0 4F 05 57 D1 01 00 00 70 12 05 57 D1 01 00 00 
{276} normal block at 0x000001D1570548F0, 16 bytes long.
 Data: <PZ W&#209;           > 50 5A 05 57 D1 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001D157055340, 16 bytes long.
 Data: <(Z W&#209;           > 28 5A 05 57 D1 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001D1570510F0, 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 0x000001D157054D00, 16 bytes long.
 Data: < Z W&#209;           > 00 5A 05 57 D1 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001D1570517B0, 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 0x000001D157055520, 16 bytes long.
 Data: <HY W&#209;           > 48 59 05 57 D1 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001D157054E90, 16 bytes long.
 Data: < Y W&#209;           > 20 59 05 57 D1 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001D157054E40, 16 bytes long.
 Data: <&#248;X W&#209;           > F8 58 05 57 D1 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D1570548A0, 16 bytes long.
 Data: <&#208;X W&#209;           > D0 58 05 57 D1 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D157054940, 16 bytes long.
 Data: <&#168;X W&#209;           > A8 58 05 57 D1 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D157055070, 16 bytes long.
 Data: < X W&#209;           > 80 58 05 57 D1 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D157054BC0, 16 bytes long.
 Data: <P? W&#209;           > 50 3F 05 57 D1 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001D157053F50, 40 bytes long.
 Data: <&#192;K W&#209;   `8&#214;X&#209;   > C0 4B 05 57 D1 01 00 00 60 38 D6 58 D1 01 00 00 
{262} normal block at 0x000001D157055750, 16 bytes long.
 Data: <`X W&#209;           > 60 58 05 57 D1 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001D157054CB0, 16 bytes long.
 Data: <8X W&#209;           > 38 58 05 57 D1 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001D1570519F0, 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 0x000001D1570552F0, 16 bytes long.
 Data: < X W&#209;           > 10 58 05 57 D1 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001D157055810, 992 bytes long.
 Data: <&#240;R W&#209;   &#240;  W&#209;   > F0 52 05 57 D1 01 00 00 F0 19 05 57 D1 01 00 00 
{94} normal block at 0x000001D157050F10, 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 0x000001D15704D6A0, 16 bytes long.
 Data: < &#239; W&#209;           > 80 EF 03 57 D1 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001D15703EF80, 40 bytes long.
 Data: <&#160;&#214; W&#209;      W&#209;   > A0 D6 04 57 D1 01 00 00 10 0F 05 57 D1 01 00 00 
{71} normal block at 0x000001D15704D880, 16 bytes long.
 Data: < &#234;&#139;&#134;&#247;           > 80 EA 8B 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001D15704DAB0, 16 bytes long.
 Data: <@&#233;&#139;&#134;&#247;           > 40 E9 8B 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001D15704D510, 16 bytes long.
 Data: <&#248;W &#134;&#247;           > F8 57 88 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001D15704D8D0, 16 bytes long.
 Data: <&#216;W &#134;&#247;           > D8 57 88 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001D15704D600, 16 bytes long.
 Data: <P  &#134;&#247;           > 50 04 88 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001D15704DD80, 16 bytes long.
 Data: <0  &#134;&#247;           > 30 04 88 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001D15704D9C0, 16 bytes long.
 Data: <&#224;  &#134;&#247;           > E0 02 88 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001D15704DDD0, 16 bytes long.
 Data: <   &#134;&#247;           > 10 04 88 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001D15704D7E0, 16 bytes long.
 Data: <p  &#134;&#247;           > 70 04 88 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001D15704DBA0, 16 bytes long.
 Data: < &#192;&#134;&#134;&#247;           > 18 C0 86 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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